diff --git a/rosemary_tutorials/assets/peptides/1AOF.pdb b/rosemary_tutorials/assets/peptides/1AOF.pdb
new file mode 100644
index 0000000..1e8caea
--- /dev/null
+++ b/rosemary_tutorials/assets/peptides/1AOF.pdb
@@ -0,0 +1,152 @@
+HEADER
+TITLE MDANALYSIS FRAME 0: Created by PDBWriter
+REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-11-25
+CRYST1 54.471 92.421 52.959 90.00 90.00 90.00 P 1 1
+ATOM 1 N THR L 1 5.144 -0.712 -25.134 1.00 0.00 L N
+ATOM 2 CA THR L 1 4.508 -1.473 -23.995 1.00 0.00 L C
+ATOM 3 C THR L 1 3.174 -2.027 -24.544 1.00 0.00 L C
+ATOM 4 O THR L 1 2.604 -1.435 -25.454 1.00 0.00 L O
+ATOM 5 CB THR L 1 4.258 -0.600 -22.733 1.00 0.00 L C
+ATOM 6 OG1 THR L 1 3.452 -1.255 -21.772 1.00 0.00 L O
+ATOM 7 CG2 THR L 1 3.605 0.755 -22.994 1.00 0.00 L C
+ATOM 8 H THR L 1 6.063 -0.347 -24.923 1.00 0.00 L H
+ATOM 9 H2 THR L 1 5.193 -1.319 -25.940 1.00 0.00 L H
+ATOM 10 H3 THR L 1 4.593 0.086 -25.457 1.00 0.00 L H
+ATOM 11 HA THR L 1 5.173 -2.305 -23.756 1.00 0.00 L H
+ATOM 12 HB THR L 1 5.213 -0.404 -22.240 1.00 0.00 L H
+ATOM 13 HG1 THR L 1 3.882 -2.030 -21.405 1.00 0.00 L H
+ATOM 14 HG21 THR L 1 3.496 1.296 -22.046 1.00 0.00 L H
+ATOM 15 HG22 THR L 1 4.206 1.373 -23.664 1.00 0.00 L H
+ATOM 16 HG23 THR L 1 2.604 0.655 -23.427 1.00 0.00 L H
+ATOM 17 N LYS L 2 2.736 -3.184 -24.032 1.00 0.00 L N
+ATOM 18 CA LYS L 2 1.453 -3.786 -24.391 1.00 0.00 L C
+ATOM 19 C LYS L 2 0.461 -3.531 -23.256 1.00 0.00 L C
+ATOM 20 O LYS L 2 0.853 -3.489 -22.089 1.00 0.00 L O
+ATOM 21 CB LYS L 2 1.594 -5.298 -24.566 1.00 0.00 L C
+ATOM 22 CG LYS L 2 2.543 -5.718 -25.689 1.00 0.00 L C
+ATOM 23 CD LYS L 2 2.707 -7.245 -25.773 1.00 0.00 L C
+ATOM 24 CE LYS L 2 3.347 -7.897 -24.528 1.00 0.00 L C
+ATOM 25 NZ LYS L 2 3.086 -9.353 -24.478 1.00 0.00 L N
+ATOM 26 H LYS L 2 3.249 -3.645 -23.283 1.00 0.00 L H
+ATOM 27 HA LYS L 2 1.071 -3.337 -25.305 1.00 0.00 L H
+ATOM 28 HB3 LYS L 2 0.613 -5.730 -24.755 1.00 0.00 L H
+ATOM 29 HB2 LYS L 2 1.903 -5.704 -23.607 1.00 0.00 L H
+ATOM 30 HG3 LYS L 2 3.514 -5.245 -25.554 1.00 0.00 L H
+ATOM 31 HG2 LYS L 2 2.128 -5.358 -26.636 1.00 0.00 L H
+ATOM 32 HD3 LYS L 2 3.314 -7.463 -26.654 1.00 0.00 L H
+ATOM 33 HD2 LYS L 2 1.729 -7.686 -25.977 1.00 0.00 L H
+ATOM 34 HE3 LYS L 2 2.884 -7.514 -23.622 1.00 0.00 L H
+ATOM 35 HE2 LYS L 2 4.409 -7.659 -24.464 1.00 0.00 L H
+ATOM 36 HZ1 LYS L 2 3.228 -9.838 -25.357 1.00 0.00 L H
+ATOM 37 HZ2 LYS L 2 3.532 -9.824 -23.712 1.00 0.00 L H
+ATOM 38 HZ3 LYS L 2 2.064 -9.454 -24.289 1.00 0.00 L H
+ATOM 39 N GLN L 3 -0.807 -3.395 -23.629 1.00 0.00 L N
+ATOM 40 CA GLN L 3 -1.959 -3.217 -22.764 1.00 0.00 L C
+ATOM 41 C GLN L 3 -3.049 -4.112 -23.385 1.00 0.00 L C
+ATOM 42 O GLN L 3 -2.942 -4.471 -24.564 1.00 0.00 L O
+ATOM 43 CB GLN L 3 -2.369 -1.727 -22.814 1.00 0.00 L C
+ATOM 44 CG GLN L 3 -1.247 -0.732 -22.457 1.00 0.00 L C
+ATOM 45 CD GLN L 3 -1.540 0.677 -22.967 1.00 0.00 L C
+ATOM 46 OE1 GLN L 3 -1.399 0.934 -24.158 1.00 0.00 L O
+ATOM 47 NE2 GLN L 3 -1.928 1.602 -22.098 1.00 0.00 L N
+ATOM 48 H GLN L 3 -1.064 -3.438 -24.617 1.00 0.00 L H
+ATOM 49 HA GLN L 3 -1.735 -3.538 -21.742 1.00 0.00 L H
+ATOM 50 HB3 GLN L 3 -3.209 -1.555 -22.143 1.00 0.00 L H
+ATOM 51 HB2 GLN L 3 -2.731 -1.509 -23.821 1.00 0.00 L H
+ATOM 52 HG3 GLN L 3 -0.329 -1.028 -22.954 1.00 0.00 L H
+ATOM 53 HG2 GLN L 3 -1.021 -0.738 -21.392 1.00 0.00 L H
+ATOM 54 HE22 GLN L 3 -2.059 2.554 -22.414 1.00 0.00 L H
+ATOM 55 HE21 GLN L 3 -2.058 1.385 -21.123 1.00 0.00 L H
+ATOM 56 N GLU L 4 -4.078 -4.451 -22.596 1.00 0.00 L N
+ATOM 57 CA GLU L 4 -5.257 -5.211 -23.053 1.00 0.00 L C
+ATOM 58 C GLU L 4 -4.886 -6.559 -23.713 1.00 0.00 L C
+ATOM 59 O GLU L 4 -5.286 -6.819 -24.852 1.00 0.00 L O
+ATOM 60 CB GLU L 4 -6.119 -4.330 -23.999 1.00 0.00 L C
+ATOM 61 CG GLU L 4 -6.605 -3.000 -23.384 1.00 0.00 L C
+ATOM 62 CD GLU L 4 -7.422 -2.197 -24.389 1.00 0.00 L C
+ATOM 63 OE1 GLU L 4 -8.661 -2.408 -24.397 1.00 0.00 L O
+ATOM 64 OE2 GLU L 4 -6.794 -1.415 -25.140 1.00 0.00 L O
+ATOM 65 H GLU L 4 -4.085 -4.128 -21.642 1.00 0.00 L H
+ATOM 66 HA GLU L 4 -5.865 -5.455 -22.181 1.00 0.00 L H
+ATOM 67 HB3 GLU L 4 -6.986 -4.893 -24.350 1.00 0.00 L H
+ATOM 68 HB2 GLU L 4 -5.567 -4.112 -24.912 1.00 0.00 L H
+ATOM 69 HG3 GLU L 4 -5.770 -2.378 -23.063 1.00 0.00 L H
+ATOM 70 HG2 GLU L 4 -7.226 -3.171 -22.503 1.00 0.00 L H
+ATOM 71 N GLU L 5 -4.073 -7.371 -23.019 1.00 0.00 L N
+ATOM 72 CA GLU L 5 -3.588 -8.639 -23.570 1.00 0.00 L C
+ATOM 73 C GLU L 5 -4.596 -9.741 -23.208 1.00 0.00 L C
+ATOM 74 O GLU L 5 -4.678 -10.116 -22.028 1.00 0.00 L O
+ATOM 75 CB GLU L 5 -2.148 -8.928 -23.095 1.00 0.00 L C
+ATOM 76 CG GLU L 5 -1.518 -10.177 -23.758 1.00 0.00 L C
+ATOM 77 CD GLU L 5 -0.011 -10.262 -23.542 1.00 0.00 L C
+ATOM 78 OE1 GLU L 5 0.656 -9.248 -23.832 1.00 0.00 L O
+ATOM 79 OE2 GLU L 5 0.515 -11.341 -23.185 1.00 0.00 L O
+ATOM 80 H GLU L 5 -3.852 -7.174 -22.061 1.00 0.00 L H
+ATOM 81 HA GLU L 5 -3.539 -8.546 -24.652 1.00 0.00 L H
+ATOM 82 HB3 GLU L 5 -2.138 -9.074 -22.017 1.00 0.00 L H
+ATOM 83 HB2 GLU L 5 -1.530 -8.055 -23.303 1.00 0.00 L H
+ATOM 84 HG3 GLU L 5 -1.661 -10.125 -24.837 1.00 0.00 L H
+ATOM 85 HG2 GLU L 5 -1.984 -11.097 -23.415 1.00 0.00 L H
+ATOM 86 N PHE L 6 -5.345 -10.208 -24.219 1.00 0.00 L N
+ATOM 87 CA PHE L 6 -6.378 -11.243 -24.088 1.00 0.00 L C
+ATOM 88 C PHE L 6 -5.873 -12.462 -24.855 1.00 0.00 L C
+ATOM 89 O PHE L 6 -5.459 -12.320 -26.014 1.00 0.00 L O
+ATOM 90 CB PHE L 6 -7.743 -10.751 -24.628 1.00 0.00 L C
+ATOM 91 CG PHE L 6 -8.371 -9.585 -23.881 1.00 0.00 L C
+ATOM 92 CD1 PHE L 6 -9.003 -9.786 -22.639 1.00 0.00 L C
+ATOM 93 CD2 PHE L 6 -8.213 -8.273 -24.359 1.00 0.00 L C
+ATOM 94 CE1 PHE L 6 -9.496 -8.699 -21.917 1.00 0.00 L C
+ATOM 95 CE2 PHE L 6 -8.736 -7.202 -23.646 1.00 0.00 L C
+ATOM 96 CZ PHE L 6 -9.365 -7.409 -22.426 1.00 0.00 L C
+ATOM 97 H PHE L 6 -5.144 -9.887 -25.160 1.00 0.00 L H
+ATOM 98 HA PHE L 6 -6.489 -11.530 -23.040 1.00 0.00 L H
+ATOM 99 HB3 PHE L 6 -8.454 -11.580 -24.578 1.00 0.00 L H
+ATOM 100 HB2 PHE L 6 -7.670 -10.508 -25.690 1.00 0.00 L H
+ATOM 101 HD1 PHE L 6 -9.090 -10.779 -22.219 1.00 0.00 L H
+ATOM 102 HD2 PHE L 6 -7.675 -8.087 -25.277 1.00 0.00 L H
+ATOM 103 HE1 PHE L 6 -9.960 -8.866 -20.956 1.00 0.00 L H
+ATOM 104 HE2 PHE L 6 -8.639 -6.195 -24.027 1.00 0.00 L H
+ATOM 105 HZ PHE L 6 -9.739 -6.561 -21.872 1.00 0.00 L H
+ATOM 106 N TYR L 7 -5.734 -13.549 -24.069 1.00 0.00 L N
+ATOM 107 CA TYR L 7 -5.564 -14.983 -24.335 1.00 0.00 L C
+ATOM 108 C TYR L 7 -6.882 -15.614 -23.855 1.00 0.00 L C
+ATOM 109 O TYR L 7 -7.538 -15.049 -22.969 1.00 0.00 L O
+ATOM 110 CB TYR L 7 -4.538 -15.633 -23.366 1.00 0.00 L C
+ATOM 111 CG TYR L 7 -3.100 -15.165 -23.400 1.00 0.00 L C
+ATOM 112 CD1 TYR L 7 -2.728 -14.043 -22.636 1.00 0.00 L C
+ATOM 113 CD2 TYR L 7 -2.119 -15.883 -24.118 1.00 0.00 L C
+ATOM 114 CE1 TYR L 7 -1.387 -13.631 -22.607 1.00 0.00 L C
+ATOM 115 CE2 TYR L 7 -0.780 -15.445 -24.116 1.00 0.00 L C
+ATOM 116 CZ TYR L 7 -0.419 -14.310 -23.369 1.00 0.00 L C
+ATOM 117 OH TYR L 7 0.855 -13.833 -23.412 1.00 0.00 L O
+ATOM 118 H TYR L 7 -6.097 -13.418 -23.136 1.00 0.00 L H
+ATOM 119 HA TYR L 7 -5.363 -15.190 -25.389 1.00 0.00 L H
+ATOM 120 HB3 TYR L 7 -4.526 -16.711 -23.539 1.00 0.00 L H
+ATOM 121 HB2 TYR L 7 -4.869 -15.522 -22.331 1.00 0.00 L H
+ATOM 122 HD1 TYR L 7 -3.461 -13.492 -22.065 1.00 0.00 L H
+ATOM 123 HD2 TYR L 7 -2.396 -16.746 -24.704 1.00 0.00 L H
+ATOM 124 HE1 TYR L 7 -1.110 -12.770 -22.016 1.00 0.00 L H
+ATOM 125 HE2 TYR L 7 -0.033 -15.961 -24.703 1.00 0.00 L H
+ATOM 126 HH TYR L 7 0.830 -12.865 -23.233 1.00 0.00 L H
+ATOM 127 N PHE L 8 -7.289 -16.749 -24.421 1.00 0.00 L N
+ATOM 128 CA PHE L 8 -8.619 -17.317 -24.239 1.00 0.00 L C
+ATOM 129 C PHE L 8 -8.609 -18.831 -24.482 1.00 0.00 L C
+ATOM 130 O PHE L 8 -7.499 -19.426 -24.560 1.00 0.00 L O
+ATOM 131 OXT PHE L 8 -9.736 -19.375 -24.503 1.00 0.00 L O
+ATOM 132 CB PHE L 8 -9.683 -16.490 -25.027 1.00 0.00 L C
+ATOM 133 CG PHE L 8 -9.186 -15.884 -26.333 1.00 0.00 L C
+ATOM 134 CD1 PHE L 8 -9.319 -16.572 -27.552 1.00 0.00 L C
+ATOM 135 CD2 PHE L 8 -8.496 -14.654 -26.306 1.00 0.00 L C
+ATOM 136 CE1 PHE L 8 -8.711 -16.043 -28.707 1.00 0.00 L C
+ATOM 137 CE2 PHE L 8 -7.802 -14.195 -27.437 1.00 0.00 L C
+ATOM 138 CZ PHE L 8 -7.905 -14.897 -28.638 1.00 0.00 L C
+ATOM 139 H PHE L 8 -6.747 -17.237 -25.124 1.00 0.00 L H
+ATOM 140 HA PHE L 8 -8.878 -17.246 -23.181 1.00 0.00 L H
+ATOM 141 HB2 PHE L 8 -10.573 -17.088 -25.225 1.00 0.00 L H
+ATOM 142 HB3 PHE L 8 -10.024 -15.672 -24.394 1.00 0.00 L H
+ATOM 143 HD1 PHE L 8 -9.857 -17.509 -27.588 1.00 0.00 L H
+ATOM 144 HD2 PHE L 8 -8.431 -14.090 -25.389 1.00 0.00 L H
+ATOM 145 HE1 PHE L 8 -8.825 -16.505 -29.662 1.00 0.00 L H
+ATOM 146 HE2 PHE L 8 -7.214 -13.294 -27.401 1.00 0.00 L H
+ATOM 147 HZ PHE L 8 -7.372 -14.543 -29.502 1.00 0.00 L H
+END
diff --git a/rosemary_tutorials/assets/peptides/1AOF.sdf b/rosemary_tutorials/assets/peptides/1AOF.sdf
new file mode 100644
index 0000000..8d1885b
--- /dev/null
+++ b/rosemary_tutorials/assets/peptides/1AOF.sdf
@@ -0,0 +1,303 @@
+
+ RDKit 3D
+
+147149 0 0 0 0 0 0 0 0999 V2000
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+M CHG 5 1 1 25 1 63 -1 78 -1 130 -1
+M END
+$$$$
diff --git a/rosemary_tutorials/assets/peptides/1AOM.pdb b/rosemary_tutorials/assets/peptides/1AOM.pdb
new file mode 100644
index 0000000..d6333d8
--- /dev/null
+++ b/rosemary_tutorials/assets/peptides/1AOM.pdb
@@ -0,0 +1,149 @@
+HEADER
+TITLE MDANALYSIS FRAME 0: Created by PDBWriter
+REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-11-25
+CRYST1 54.471 92.421 52.959 90.00 90.00 90.00 P 1 1
+ATOM 1 N THR L 1 5.144 -0.712 -25.134 1.00 0.00 L N
+ATOM 2 CA THR L 1 4.508 -1.473 -23.995 1.00 0.00 L C
+ATOM 3 C THR L 1 3.174 -2.027 -24.544 1.00 0.00 L C
+ATOM 4 O THR L 1 2.604 -1.435 -25.454 1.00 0.00 L O
+ATOM 5 CB THR L 1 4.258 -0.600 -22.733 1.00 0.00 L C
+ATOM 6 OG1 THR L 1 3.452 -1.255 -21.772 1.00 0.00 L O
+ATOM 7 CG2 THR L 1 3.605 0.755 -22.994 1.00 0.00 L C
+ATOM 8 H THR L 1 6.063 -0.347 -24.923 1.00 0.00 L H
+ATOM 9 H2 THR L 1 5.193 -1.319 -25.940 1.00 0.00 L H
+ATOM 10 H3 THR L 1 4.593 0.086 -25.457 1.00 0.00 L H
+ATOM 11 HA THR L 1 5.173 -2.305 -23.756 1.00 0.00 L H
+ATOM 12 HB THR L 1 5.213 -0.404 -22.240 1.00 0.00 L H
+ATOM 13 HG1 THR L 1 3.882 -2.030 -21.405 1.00 0.00 L H
+ATOM 14 HG21 THR L 1 3.496 1.296 -22.046 1.00 0.00 L H
+ATOM 15 HG22 THR L 1 4.206 1.373 -23.664 1.00 0.00 L H
+ATOM 16 HG23 THR L 1 2.604 0.655 -23.427 1.00 0.00 L H
+ATOM 17 N LYS L 2 2.736 -3.184 -24.032 1.00 0.00 L N
+ATOM 18 CA LYS L 2 1.453 -3.786 -24.391 1.00 0.00 L C
+ATOM 19 C LYS L 2 0.461 -3.531 -23.256 1.00 0.00 L C
+ATOM 20 O LYS L 2 0.853 -3.489 -22.089 1.00 0.00 L O
+ATOM 21 CB LYS L 2 1.594 -5.298 -24.566 1.00 0.00 L C
+ATOM 22 CG LYS L 2 2.543 -5.718 -25.689 1.00 0.00 L C
+ATOM 23 CD LYS L 2 2.707 -7.245 -25.773 1.00 0.00 L C
+ATOM 24 CE LYS L 2 3.347 -7.897 -24.528 1.00 0.00 L C
+ATOM 25 NZ LYS L 2 3.086 -9.353 -24.478 1.00 0.00 L N
+ATOM 26 H LYS L 2 3.249 -3.645 -23.283 1.00 0.00 L H
+ATOM 27 HA LYS L 2 1.071 -3.337 -25.305 1.00 0.00 L H
+ATOM 28 HB3 LYS L 2 0.613 -5.730 -24.755 1.00 0.00 L H
+ATOM 29 HB2 LYS L 2 1.903 -5.704 -23.607 1.00 0.00 L H
+ATOM 30 HG3 LYS L 2 3.514 -5.245 -25.554 1.00 0.00 L H
+ATOM 31 HG2 LYS L 2 2.128 -5.358 -26.636 1.00 0.00 L H
+ATOM 32 HD3 LYS L 2 3.314 -7.463 -26.654 1.00 0.00 L H
+ATOM 33 HD2 LYS L 2 1.729 -7.686 -25.977 1.00 0.00 L H
+ATOM 34 HE3 LYS L 2 2.884 -7.514 -23.622 1.00 0.00 L H
+ATOM 35 HE2 LYS L 2 4.409 -7.659 -24.464 1.00 0.00 L H
+ATOM 36 HZ1 LYS L 2 3.228 -9.838 -25.357 1.00 0.00 L H
+ATOM 37 HZ2 LYS L 2 3.532 -9.824 -23.712 1.00 0.00 L H
+ATOM 38 HZ3 LYS L 2 2.064 -9.454 -24.289 1.00 0.00 L H
+ATOM 39 N GLN L 3 -0.807 -3.395 -23.629 1.00 0.00 L N
+ATOM 40 CA GLN L 3 -1.959 -3.217 -22.764 1.00 0.00 L C
+ATOM 41 C GLN L 3 -3.049 -4.112 -23.385 1.00 0.00 L C
+ATOM 42 O GLN L 3 -2.942 -4.471 -24.564 1.00 0.00 L O
+ATOM 43 CB GLN L 3 -2.369 -1.727 -22.814 1.00 0.00 L C
+ATOM 44 CG GLN L 3 -1.247 -0.732 -22.457 1.00 0.00 L C
+ATOM 45 CD GLN L 3 -1.540 0.677 -22.967 1.00 0.00 L C
+ATOM 46 OE1 GLN L 3 -1.399 0.934 -24.158 1.00 0.00 L O
+ATOM 47 NE2 GLN L 3 -1.928 1.602 -22.098 1.00 0.00 L N
+ATOM 48 H GLN L 3 -1.064 -3.438 -24.617 1.00 0.00 L H
+ATOM 49 HA GLN L 3 -1.735 -3.538 -21.742 1.00 0.00 L H
+ATOM 50 HB3 GLN L 3 -3.209 -1.555 -22.143 1.00 0.00 L H
+ATOM 51 HB2 GLN L 3 -2.731 -1.509 -23.821 1.00 0.00 L H
+ATOM 52 HG3 GLN L 3 -0.329 -1.028 -22.954 1.00 0.00 L H
+ATOM 53 HG2 GLN L 3 -1.021 -0.738 -21.392 1.00 0.00 L H
+ATOM 54 HE22 GLN L 3 -2.059 2.554 -22.414 1.00 0.00 L H
+ATOM 55 HE21 GLN L 3 -2.058 1.385 -21.123 1.00 0.00 L H
+ATOM 56 N GLU L 4 -4.078 -4.451 -22.596 1.00 0.00 L N
+ATOM 57 CA GLU L 4 -5.257 -5.211 -23.053 1.00 0.00 L C
+ATOM 58 C GLU L 4 -4.886 -6.559 -23.713 1.00 0.00 L C
+ATOM 59 O GLU L 4 -5.286 -6.819 -24.852 1.00 0.00 L O
+ATOM 60 CB GLU L 4 -6.119 -4.330 -23.999 1.00 0.00 L C
+ATOM 61 CG GLU L 4 -6.605 -3.000 -23.384 1.00 0.00 L C
+ATOM 62 CD GLU L 4 -7.422 -2.197 -24.389 1.00 0.00 L C
+ATOM 63 OE1 GLU L 4 -8.661 -2.408 -24.397 1.00 0.00 L O
+ATOM 64 OE2 GLU L 4 -6.794 -1.415 -25.140 1.00 0.00 L O
+ATOM 65 H GLU L 4 -4.085 -4.128 -21.642 1.00 0.00 L H
+ATOM 66 HA GLU L 4 -5.865 -5.455 -22.181 1.00 0.00 L H
+ATOM 67 HB3 GLU L 4 -6.986 -4.893 -24.350 1.00 0.00 L H
+ATOM 68 HB2 GLU L 4 -5.567 -4.112 -24.912 1.00 0.00 L H
+ATOM 69 HG3 GLU L 4 -5.770 -2.378 -23.063 1.00 0.00 L H
+ATOM 70 HG2 GLU L 4 -7.226 -3.171 -22.503 1.00 0.00 L H
+ATOM 71 N GLU L 5 -4.073 -7.371 -23.019 1.00 0.00 L N
+ATOM 72 CA GLU L 5 -3.588 -8.639 -23.570 1.00 0.00 L C
+ATOM 73 C GLU L 5 -4.596 -9.741 -23.208 1.00 0.00 L C
+ATOM 74 O GLU L 5 -4.678 -10.116 -22.028 1.00 0.00 L O
+ATOM 75 CB GLU L 5 -2.148 -8.928 -23.095 1.00 0.00 L C
+ATOM 76 CG GLU L 5 -1.518 -10.177 -23.758 1.00 0.00 L C
+ATOM 77 CD GLU L 5 -0.011 -10.262 -23.542 1.00 0.00 L C
+ATOM 78 OE1 GLU L 5 0.656 -9.248 -23.832 1.00 0.00 L O
+ATOM 79 OE2 GLU L 5 0.515 -11.341 -23.185 1.00 0.00 L O
+ATOM 80 H GLU L 5 -3.852 -7.174 -22.061 1.00 0.00 L H
+ATOM 81 HA GLU L 5 -3.539 -8.546 -24.652 1.00 0.00 L H
+ATOM 82 HB3 GLU L 5 -2.138 -9.074 -22.017 1.00 0.00 L H
+ATOM 83 HB2 GLU L 5 -1.530 -8.055 -23.303 1.00 0.00 L H
+ATOM 84 HG3 GLU L 5 -1.661 -10.125 -24.837 1.00 0.00 L H
+ATOM 85 HG2 GLU L 5 -1.984 -11.097 -23.415 1.00 0.00 L H
+ATOM 86 N PHE L 6 -5.345 -10.208 -24.219 1.00 0.00 L N
+ATOM 87 CA PHE L 6 -6.378 -11.243 -24.088 1.00 0.00 L C
+ATOM 88 C PHE L 6 -5.915 -12.482 -24.882 1.00 0.00 L C
+ATOM 89 O PHE L 6 -5.459 -12.320 -26.014 1.00 0.00 L O
+ATOM 90 CB PHE L 6 -7.743 -10.751 -24.628 1.00 0.00 L C
+ATOM 91 CG PHE L 6 -8.371 -9.585 -23.881 1.00 0.00 L C
+ATOM 92 CD1 PHE L 6 -9.003 -9.786 -22.639 1.00 0.00 L C
+ATOM 93 CD2 PHE L 6 -8.213 -8.273 -24.359 1.00 0.00 L C
+ATOM 94 CE1 PHE L 6 -9.496 -8.699 -21.917 1.00 0.00 L C
+ATOM 95 CE2 PHE L 6 -8.736 -7.202 -23.646 1.00 0.00 L C
+ATOM 96 CZ PHE L 6 -9.365 -7.409 -22.426 1.00 0.00 L C
+ATOM 97 H PHE L 6 -5.144 -9.887 -25.160 1.00 0.00 L H
+ATOM 98 HA PHE L 6 -6.489 -11.530 -23.040 1.00 0.00 L H
+ATOM 99 HB3 PHE L 6 -8.454 -11.580 -24.578 1.00 0.00 L H
+ATOM 100 HB2 PHE L 6 -7.670 -10.508 -25.690 1.00 0.00 L H
+ATOM 101 HD1 PHE L 6 -9.090 -10.779 -22.219 1.00 0.00 L H
+ATOM 102 HD2 PHE L 6 -7.675 -8.087 -25.277 1.00 0.00 L H
+ATOM 103 HE1 PHE L 6 -9.960 -8.866 -20.956 1.00 0.00 L H
+ATOM 104 HE2 PHE L 6 -8.639 -6.195 -24.027 1.00 0.00 L H
+ATOM 105 HZ PHE L 6 -9.739 -6.561 -21.872 1.00 0.00 L H
+ATOM 106 N TYR L 7 -5.965 -13.679 -24.265 1.00 0.00 L N
+ATOM 107 CA TYR L 7 -5.621 -15.021 -24.789 1.00 0.00 L C
+ATOM 108 C TYR L 7 -6.893 -15.888 -24.767 1.00 0.00 L C
+ATOM 109 O TYR L 7 -7.605 -15.802 -23.761 1.00 0.00 L O
+ATOM 110 CB TYR L 7 -4.672 -15.751 -23.793 1.00 0.00 L C
+ATOM 111 CG TYR L 7 -3.241 -15.264 -23.641 1.00 0.00 L C
+ATOM 112 CD1 TYR L 7 -2.959 -14.110 -22.882 1.00 0.00 L C
+ATOM 113 CD2 TYR L 7 -2.177 -15.990 -24.224 1.00 0.00 L C
+ATOM 114 CE1 TYR L 7 -1.630 -13.668 -22.744 1.00 0.00 L C
+ATOM 115 CE2 TYR L 7 -0.853 -15.523 -24.115 1.00 0.00 L C
+ATOM 116 CZ TYR L 7 -0.583 -14.349 -23.389 1.00 0.00 L C
+ATOM 117 OH TYR L 7 0.686 -13.857 -23.339 1.00 0.00 L O
+ATOM 118 H TYR L 7 -6.407 -13.709 -23.360 1.00 0.00 L H
+ATOM 119 HA TYR L 7 -5.213 -14.983 -25.797 1.00 0.00 L H
+ATOM 120 HB3 TYR L 7 -4.613 -16.804 -24.077 1.00 0.00 L H
+ATOM 121 HB2 TYR L 7 -5.114 -15.758 -22.795 1.00 0.00 L H
+ATOM 122 HD1 TYR L 7 -3.751 -13.550 -22.408 1.00 0.00 L H
+ATOM 123 HD2 TYR L 7 -2.377 -16.873 -24.811 1.00 0.00 L H
+ATOM 124 HE1 TYR L 7 -1.414 -12.784 -22.160 1.00 0.00 L H
+ATOM 125 HE2 TYR L 7 -0.047 -16.041 -24.613 1.00 0.00 L H
+ATOM 126 HH TYR L 7 0.682 -12.882 -23.190 1.00 0.00 L H
+ATOM 127 N MET L 8 -7.154 -16.746 -25.771 1.00 0.00 L N
+ATOM 128 CA MET L 8 -8.279 -17.692 -25.883 1.00 0.00 L C
+ATOM 129 C MET L 8 -8.375 -18.261 -27.324 1.00 0.00 L C
+ATOM 130 O MET L 8 -7.434 -18.071 -28.114 1.00 0.00 L O
+ATOM 131 OXT MET L 8 -9.425 -18.850 -27.654 1.00 0.00 L O
+ATOM 132 CB MET L 8 -9.634 -17.050 -25.477 1.00 0.00 L C
+ATOM 133 CG MET L 8 -9.927 -15.677 -26.085 1.00 0.00 L C
+ATOM 134 SD MET L 8 -9.962 -15.664 -27.889 1.00 0.00 L S
+ATOM 135 CE MET L 8 -8.308 -15.020 -28.314 1.00 0.00 L C
+ATOM 136 H MET L 8 -6.579 -16.799 -26.622 1.00 0.00 L H
+ATOM 137 HA MET L 8 -8.077 -18.544 -25.237 1.00 0.00 L H
+ATOM 138 HB2 MET L 8 -10.453 -17.706 -25.751 1.00 0.00 L H
+ATOM 139 HB3 MET L 8 -9.695 -16.980 -24.393 1.00 0.00 L H
+ATOM 140 HG2 MET L 8 -10.914 -15.383 -25.731 1.00 0.00 L H
+ATOM 141 HG3 MET L 8 -9.247 -14.903 -25.735 1.00 0.00 L H
+ATOM 142 HE1 MET L 8 -8.147 -14.021 -27.917 1.00 0.00 L H
+ATOM 143 HE2 MET L 8 -7.507 -15.642 -27.954 1.00 0.00 L H
+ATOM 144 HE3 MET L 8 -8.194 -14.984 -29.394 1.00 0.00 L H
+END
diff --git a/rosemary_tutorials/assets/peptides/1AOM.sdf b/rosemary_tutorials/assets/peptides/1AOM.sdf
new file mode 100644
index 0000000..a92b26b
--- /dev/null
+++ b/rosemary_tutorials/assets/peptides/1AOM.sdf
@@ -0,0 +1,296 @@
+
+ RDKit 3D
+
+144145 0 0 0 0 0 0 0 0999 V2000
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+M CHG 5 1 1 25 1 63 -1 78 -1 130 -1
+M END
+$$$$
diff --git a/rosemary_tutorials/assets/peptides/README.md b/rosemary_tutorials/assets/peptides/README.md
new file mode 100644
index 0000000..6afdc58
--- /dev/null
+++ b/rosemary_tutorials/assets/peptides/README.md
@@ -0,0 +1,3 @@
+## Data provenance
+
+Structures have been extracted from the [SI github repo](https://github.com/Gallicchio-Lab/coordinate-swapping-method) of the paper [Relative Binding Free Energy Estimation of Congeneric Ligands and Macrmolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method](https://pubs.acs.org/jcisd8/article/65/7/3706/3812176/Relative-Binding-Free-Energy-Estimation-of) by Emilio Gallicchio.
diff --git a/rosemary_tutorials/assets/peptides/protein.pdb b/rosemary_tutorials/assets/peptides/protein.pdb
new file mode 100644
index 0000000..06bfd8c
--- /dev/null
+++ b/rosemary_tutorials/assets/peptides/protein.pdb
@@ -0,0 +1,1369 @@
+HEADER
+TITLE MDANALYSIS FRAME 0: Created by PDBWriter
+REMARK 1 CREATED WITH OPENMM 8.1.1, 2024-11-25
+CRYST1 54.471 92.421 52.959 90.00 90.00 90.00 P 1 1
+ATOM 1 N GLY B 840 6.091 -3.919 -48.513 1.00 0.00 B N
+ATOM 2 CA GLY B 840 6.118 -5.379 -48.653 1.00 0.00 B C
+ATOM 3 C GLY B 840 5.272 -6.102 -47.579 1.00 0.00 B C
+ATOM 4 O GLY B 840 5.752 -7.005 -46.898 1.00 0.00 B O
+ATOM 5 H GLY B 840 6.903 -3.522 -48.978 1.00 0.00 B H
+ATOM 6 H2 GLY B 840 5.287 -3.501 -48.961 1.00 0.00 B H
+ATOM 7 HA3 GLY B 840 7.145 -5.754 -48.616 1.00 0.00 B H
+ATOM 8 HA2 GLY B 840 5.724 -5.669 -49.629 1.00 0.00 B H
+ATOM 9 H3 GLY B 840 6.103 -3.670 -47.534 1.00 0.00 B H
+ATOM 10 N LYS B 841 3.994 -5.721 -47.463 1.00 0.00 B N
+ATOM 11 CA LYS B 841 3.005 -6.267 -46.542 1.00 0.00 B C
+ATOM 12 C LYS B 841 1.722 -6.520 -47.339 1.00 0.00 B C
+ATOM 13 O LYS B 841 1.423 -5.749 -48.254 1.00 0.00 B O
+ATOM 14 CB LYS B 841 2.765 -5.269 -45.385 1.00 0.00 B C
+ATOM 15 CG LYS B 841 2.561 -3.805 -45.832 1.00 0.00 B C
+ATOM 16 CD LYS B 841 2.303 -2.829 -44.677 1.00 0.00 B C
+ATOM 17 CE LYS B 841 2.193 -1.375 -45.154 1.00 0.00 B C
+ATOM 18 NZ LYS B 841 2.001 -0.439 -44.032 1.00 0.00 B N
+ATOM 19 H LYS B 841 3.620 -5.066 -48.132 1.00 0.00 B H
+ATOM 20 HA LYS B 841 3.357 -7.213 -46.139 1.00 0.00 B H
+ATOM 21 HB2 LYS B 841 1.907 -5.604 -44.798 1.00 0.00 B H
+ATOM 22 HB3 LYS B 841 3.623 -5.304 -44.714 1.00 0.00 B H
+ATOM 23 HG2 LYS B 841 3.460 -3.481 -46.358 1.00 0.00 B H
+ATOM 24 HG3 LYS B 841 1.744 -3.737 -46.548 1.00 0.00 B H
+ATOM 25 HD2 LYS B 841 1.388 -3.114 -44.157 1.00 0.00 B H
+ATOM 26 HD3 LYS B 841 3.120 -2.915 -43.960 1.00 0.00 B H
+ATOM 27 HE2 LYS B 841 3.108 -1.103 -45.682 1.00 0.00 B H
+ATOM 28 HE3 LYS B 841 1.370 -1.270 -45.863 1.00 0.00 B H
+ATOM 29 HZ1 LYS B 841 2.783 -0.520 -43.399 1.00 0.00 B H
+ATOM 30 HZ2 LYS B 841 1.965 0.505 -44.381 1.00 0.00 B H
+ATOM 31 HZ3 LYS B 841 1.145 -0.637 -43.531 1.00 0.00 B H
+ATOM 32 N VAL B 842 0.953 -7.538 -46.952 1.00 0.00 B N
+ATOM 33 CA VAL B 842 -0.311 -7.902 -47.584 1.00 0.00 B C
+ATOM 34 C VAL B 842 -1.408 -7.903 -46.513 1.00 0.00 B C
+ATOM 35 O VAL B 842 -1.138 -8.276 -45.366 1.00 0.00 B O
+ATOM 36 CB VAL B 842 -0.205 -9.293 -48.284 1.00 0.00 B C
+ATOM 37 CG1 VAL B 842 0.144 -10.458 -47.339 1.00 0.00 B C
+ATOM 38 CG2 VAL B 842 -1.449 -9.641 -49.117 1.00 0.00 B C
+ATOM 39 H VAL B 842 1.173 -8.038 -46.094 1.00 0.00 B H
+ATOM 40 HA VAL B 842 -0.582 -7.161 -48.343 1.00 0.00 B H
+ATOM 41 HB VAL B 842 0.619 -9.217 -48.994 1.00 0.00 B H
+ATOM 42 HG11 VAL B 842 0.308 -11.374 -47.904 1.00 0.00 B H
+ATOM 43 HG12 VAL B 842 1.059 -10.249 -46.780 1.00 0.00 B H
+ATOM 44 HG13 VAL B 842 -0.650 -10.658 -46.617 1.00 0.00 B H
+ATOM 45 HG21 VAL B 842 -1.285 -10.540 -49.708 1.00 0.00 B H
+ATOM 46 HG22 VAL B 842 -2.326 -9.819 -48.495 1.00 0.00 B H
+ATOM 47 HG23 VAL B 842 -1.685 -8.835 -49.812 1.00 0.00 B H
+ATOM 48 N THR B 843 -2.609 -7.464 -46.901 1.00 0.00 B N
+ATOM 49 CA THR B 843 -3.788 -7.512 -46.041 1.00 0.00 B C
+ATOM 50 C THR B 843 -4.653 -8.682 -46.516 1.00 0.00 B C
+ATOM 51 O THR B 843 -4.846 -8.828 -47.720 1.00 0.00 B O
+ATOM 52 CB THR B 843 -4.594 -6.194 -46.138 1.00 0.00 B C
+ATOM 53 OG1 THR B 843 -3.804 -5.149 -45.568 1.00 0.00 B O
+ATOM 54 CG2 THR B 843 -5.968 -6.201 -45.443 1.00 0.00 B C
+ATOM 55 H THR B 843 -2.801 -7.267 -47.872 1.00 0.00 B H
+ATOM 56 HA THR B 843 -3.502 -7.678 -45.008 1.00 0.00 B H
+ATOM 57 HB THR B 843 -4.753 -5.967 -47.193 1.00 0.00 B H
+ATOM 58 HG1 THR B 843 -4.304 -4.317 -45.588 1.00 0.00 B H
+ATOM 59 HG21 THR B 843 -6.455 -5.228 -45.511 1.00 0.00 B H
+ATOM 60 HG22 THR B 843 -6.649 -6.919 -45.903 1.00 0.00 B H
+ATOM 61 HG23 THR B 843 -5.876 -6.465 -44.389 1.00 0.00 B H
+ATOM 62 N HIS B 844 -5.160 -9.486 -45.582 1.00 0.00 B N
+ATOM 63 CA HIS B 844 -6.007 -10.636 -45.878 1.00 0.00 B C
+ATOM 64 C HIS B 844 -7.001 -10.852 -44.739 1.00 0.00 B C
+ATOM 65 O HIS B 844 -6.751 -10.428 -43.607 1.00 0.00 B O
+ATOM 66 CB HIS B 844 -5.163 -11.887 -46.191 1.00 0.00 B C
+ATOM 67 CG HIS B 844 -4.272 -12.380 -45.087 1.00 0.00 B C
+ATOM 68 ND1 HIS B 844 -4.498 -13.574 -44.419 1.00 0.00 B N
+ATOM 69 CD2 HIS B 844 -3.112 -11.818 -44.573 1.00 0.00 B C
+ATOM 70 CE1 HIS B 844 -3.525 -13.684 -43.516 1.00 0.00 B C
+ATOM 71 NE2 HIS B 844 -2.664 -12.657 -43.571 1.00 0.00 B N
+ATOM 72 H HIS B 844 -5.007 -9.294 -44.595 1.00 0.00 B H
+ATOM 73 HA HIS B 844 -6.589 -10.401 -46.770 1.00 0.00 B H
+ATOM 74 HB3 HIS B 844 -4.542 -11.695 -47.066 1.00 0.00 B H
+ATOM 75 HB2 HIS B 844 -5.822 -12.706 -46.486 1.00 0.00 B H
+ATOM 76 HD2 HIS B 844 -2.634 -10.893 -44.840 1.00 0.00 B H
+ATOM 77 HE1 HIS B 844 -3.464 -14.520 -42.821 1.00 0.00 B H
+ATOM 78 HE2 HIS B 844 -1.864 -12.453 -42.964 1.00 0.00 B H
+ATOM 79 N SER B 845 -8.134 -11.467 -45.086 1.00 0.00 B N
+ATOM 80 CA SER B 845 -9.205 -11.786 -44.163 1.00 0.00 B C
+ATOM 81 C SER B 845 -9.148 -13.284 -43.902 1.00 0.00 B C
+ATOM 82 O SER B 845 -8.998 -14.067 -44.847 1.00 0.00 B O
+ATOM 83 CB SER B 845 -10.547 -11.369 -44.803 1.00 0.00 B C
+ATOM 84 OG SER B 845 -11.632 -11.484 -43.904 1.00 0.00 B O
+ATOM 85 H SER B 845 -8.196 -11.939 -45.977 1.00 0.00 B H
+ATOM 86 HA SER B 845 -9.070 -11.243 -43.225 1.00 0.00 B H
+ATOM 87 HB3 SER B 845 -10.756 -11.989 -45.678 1.00 0.00 B H
+ATOM 88 HB2 SER B 845 -10.486 -10.338 -45.150 1.00 0.00 B H
+ATOM 89 HG SER B 845 -11.531 -10.831 -43.204 1.00 0.00 B H
+ATOM 90 N ILE B 846 -9.311 -13.654 -42.634 1.00 0.00 B N
+ATOM 91 CA ILE B 846 -9.469 -15.037 -42.210 1.00 0.00 B C
+ATOM 92 C ILE B 846 -10.773 -15.143 -41.403 1.00 0.00 B C
+ATOM 93 O ILE B 846 -11.235 -14.160 -40.817 1.00 0.00 B O
+ATOM 94 CB ILE B 846 -8.233 -15.566 -41.404 1.00 0.00 B C
+ATOM 95 CG1 ILE B 846 -8.090 -15.101 -39.937 1.00 0.00 B C
+ATOM 96 CG2 ILE B 846 -6.928 -15.309 -42.186 1.00 0.00 B C
+ATOM 97 CD1 ILE B 846 -7.141 -15.995 -39.114 1.00 0.00 B C
+ATOM 98 H ILE B 846 -9.484 -12.945 -41.925 1.00 0.00 B H
+ATOM 99 HA ILE B 846 -9.590 -15.665 -43.087 1.00 0.00 B H
+ATOM 100 HB ILE B 846 -8.341 -16.652 -41.359 1.00 0.00 B H
+ATOM 101 HG13 ILE B 846 -9.064 -15.094 -39.447 1.00 0.00 B H
+ATOM 102 HG12 ILE B 846 -7.717 -14.073 -39.919 1.00 0.00 B H
+ATOM 103 HG21 ILE B 846 -6.078 -15.835 -41.753 1.00 0.00 B H
+ATOM 104 HG22 ILE B 846 -7.021 -15.640 -43.222 1.00 0.00 B H
+ATOM 105 HG23 ILE B 846 -6.687 -14.245 -42.197 1.00 0.00 B H
+ATOM 106 HD11 ILE B 846 -7.020 -15.614 -38.100 1.00 0.00 B H
+ATOM 107 HD12 ILE B 846 -7.512 -17.018 -39.043 1.00 0.00 B H
+ATOM 108 HD13 ILE B 846 -6.145 -16.023 -39.552 1.00 0.00 B H
+ATOM 109 N HIS B 847 -11.347 -16.347 -41.382 1.00 0.00 B N
+ATOM 110 CA HIS B 847 -12.480 -16.693 -40.525 1.00 0.00 B C
+ATOM 111 C HIS B 847 -12.103 -17.984 -39.798 1.00 0.00 B C
+ATOM 112 O HIS B 847 -11.596 -18.921 -40.434 1.00 0.00 B O
+ATOM 113 CB HIS B 847 -13.754 -16.890 -41.370 1.00 0.00 B C
+ATOM 114 CG HIS B 847 -14.994 -17.167 -40.547 1.00 0.00 B C
+ATOM 115 ND1 HIS B 847 -15.568 -18.416 -40.401 1.00 0.00 B N
+ATOM 116 CD2 HIS B 847 -15.780 -16.312 -39.796 1.00 0.00 B C
+ATOM 117 CE1 HIS B 847 -16.628 -18.293 -39.591 1.00 0.00 B C
+ATOM 118 NE2 HIS B 847 -16.797 -17.038 -39.181 1.00 0.00 B N
+ATOM 119 H HIS B 847 -10.910 -17.115 -41.881 1.00 0.00 B H
+ATOM 120 HA HIS B 847 -12.662 -15.904 -39.792 1.00 0.00 B H
+ATOM 121 HB3 HIS B 847 -13.605 -17.711 -42.072 1.00 0.00 B H
+ATOM 122 HB2 HIS B 847 -13.936 -16.002 -41.975 1.00 0.00 B H
+ATOM 123 HD1 HIS B 847 -15.276 -19.275 -40.843 1.00 0.00 B H
+ATOM 124 HD2 HIS B 847 -15.665 -15.250 -39.661 1.00 0.00 B H
+ATOM 125 HE1 HIS B 847 -17.270 -19.122 -39.305 1.00 0.00 B H
+ATOM 126 N ILE B 848 -12.371 -18.036 -38.494 1.00 0.00 B N
+ATOM 127 CA ILE B 848 -12.062 -19.176 -37.638 1.00 0.00 B C
+ATOM 128 C ILE B 848 -13.363 -19.515 -36.894 1.00 0.00 B C
+ATOM 129 O ILE B 848 -14.084 -18.604 -36.493 1.00 0.00 B O
+ATOM 130 CB ILE B 848 -10.966 -18.868 -36.566 1.00 0.00 B C
+ATOM 131 CG1 ILE B 848 -9.860 -17.923 -37.088 1.00 0.00 B C
+ATOM 132 CG2 ILE B 848 -10.359 -20.191 -36.046 1.00 0.00 B C
+ATOM 133 CD1 ILE B 848 -8.838 -17.500 -36.023 1.00 0.00 B C
+ATOM 134 H ILE B 848 -12.889 -17.290 -38.032 1.00 0.00 B H
+ATOM 135 HA ILE B 848 -11.767 -20.047 -38.221 1.00 0.00 B H
+ATOM 136 HB ILE B 848 -11.431 -18.369 -35.710 1.00 0.00 B H
+ATOM 137 HG13 ILE B 848 -10.322 -17.005 -37.456 1.00 0.00 B H
+ATOM 138 HG12 ILE B 848 -9.345 -18.369 -37.941 1.00 0.00 B H
+ATOM 139 HG21 ILE B 848 -9.591 -20.019 -35.293 1.00 0.00 B H
+ATOM 140 HG22 ILE B 848 -11.122 -20.815 -35.577 1.00 0.00 B H
+ATOM 141 HG23 ILE B 848 -9.900 -20.761 -36.853 1.00 0.00 B H
+ATOM 142 HD11 ILE B 848 -8.137 -16.769 -36.427 1.00 0.00 B H
+ATOM 143 HD12 ILE B 848 -9.323 -17.043 -35.159 1.00 0.00 B H
+ATOM 144 HD13 ILE B 848 -8.246 -18.340 -35.668 1.00 0.00 B H
+ATOM 145 N GLU B 849 -13.619 -20.814 -36.731 1.00 0.00 B N
+ATOM 146 CA GLU B 849 -14.769 -21.375 -36.026 1.00 0.00 B C
+ATOM 147 C GLU B 849 -14.269 -22.503 -35.106 1.00 0.00 B C
+ATOM 148 O GLU B 849 -13.253 -23.137 -35.428 1.00 0.00 B O
+ATOM 149 CB GLU B 849 -15.787 -21.878 -37.065 1.00 0.00 B C
+ATOM 150 CG GLU B 849 -17.111 -22.442 -36.515 1.00 0.00 B C
+ATOM 151 CD GLU B 849 -18.041 -22.811 -37.668 1.00 0.00 B C
+ATOM 152 OE1 GLU B 849 -17.569 -23.570 -38.544 1.00 0.00 B O
+ATOM 153 OE2 GLU B 849 -19.146 -22.235 -37.712 1.00 0.00 B O
+ATOM 154 H GLU B 849 -12.950 -21.500 -37.044 1.00 0.00 B H
+ATOM 155 HA GLU B 849 -15.237 -20.600 -35.431 1.00 0.00 B H
+ATOM 156 HB2 GLU B 849 -16.048 -21.062 -37.740 1.00 0.00 B H
+ATOM 157 HB3 GLU B 849 -15.324 -22.665 -37.665 1.00 0.00 B H
+ATOM 158 HG2 GLU B 849 -16.949 -23.341 -35.921 1.00 0.00 B H
+ATOM 159 HG3 GLU B 849 -17.611 -21.707 -35.880 1.00 0.00 B H
+ATOM 160 N LYS B 850 -14.986 -22.743 -34.009 1.00 0.00 B N
+ATOM 161 CA LYS B 850 -14.713 -23.739 -32.974 1.00 0.00 B C
+ATOM 162 C LYS B 850 -16.025 -24.120 -32.274 1.00 0.00 B C
+ATOM 163 O LYS B 850 -17.041 -23.466 -32.496 1.00 0.00 B O
+ATOM 164 CB LYS B 850 -13.695 -23.151 -31.967 1.00 0.00 B C
+ATOM 165 CG LYS B 850 -14.187 -21.906 -31.204 1.00 0.00 B C
+ATOM 166 CD LYS B 850 -13.207 -21.471 -30.120 1.00 0.00 B C
+ATOM 167 CE LYS B 850 -13.887 -20.562 -29.092 1.00 0.00 B C
+ATOM 168 NZ LYS B 850 -14.755 -21.339 -28.167 1.00 0.00 B N
+ATOM 169 H LYS B 850 -15.823 -22.185 -33.818 1.00 0.00 B H
+ATOM 170 HA LYS B 850 -14.299 -24.645 -33.421 1.00 0.00 B H
+ATOM 171 HB3 LYS B 850 -12.772 -22.898 -32.481 1.00 0.00 B H
+ATOM 172 HB2 LYS B 850 -13.433 -23.939 -31.256 1.00 0.00 B H
+ATOM 173 HG3 LYS B 850 -15.168 -22.089 -30.757 1.00 0.00 B H
+ATOM 174 HG2 LYS B 850 -14.340 -21.082 -31.905 1.00 0.00 B H
+ATOM 175 HD3 LYS B 850 -12.367 -20.935 -30.588 1.00 0.00 B H
+ATOM 176 HD2 LYS B 850 -12.775 -22.346 -29.636 1.00 0.00 B H
+ATOM 177 HE3 LYS B 850 -14.479 -19.801 -29.598 1.00 0.00 B H
+ATOM 178 HE2 LYS B 850 -13.136 -20.038 -28.505 1.00 0.00 B H
+ATOM 179 HZ1 LYS B 850 -15.337 -22.005 -28.661 1.00 0.00 B H
+ATOM 180 HZ2 LYS B 850 -14.177 -21.830 -27.487 1.00 0.00 B H
+ATOM 181 HZ3 LYS B 850 -15.409 -20.707 -27.703 1.00 0.00 B H
+ATOM 182 N SER B 851 -15.993 -25.116 -31.384 1.00 0.00 B N
+ATOM 183 CA SER B 851 -17.149 -25.421 -30.539 1.00 0.00 B C
+ATOM 184 C SER B 851 -17.359 -24.349 -29.451 1.00 0.00 B C
+ATOM 185 O SER B 851 -16.391 -23.737 -28.965 1.00 0.00 B O
+ATOM 186 CB SER B 851 -16.967 -26.802 -29.908 1.00 0.00 B C
+ATOM 187 OG SER B 851 -16.906 -27.818 -30.894 1.00 0.00 B O
+ATOM 188 H SER B 851 -15.148 -25.653 -31.230 1.00 0.00 B H
+ATOM 189 HA SER B 851 -18.039 -25.445 -31.165 1.00 0.00 B H
+ATOM 190 HB3 SER B 851 -17.778 -27.019 -29.210 1.00 0.00 B H
+ATOM 191 HB2 SER B 851 -16.055 -26.819 -29.332 1.00 0.00 B H
+ATOM 192 HG SER B 851 -16.316 -28.494 -30.534 1.00 0.00 B H
+ATOM 193 N ASP B 852 -18.632 -24.156 -29.068 1.00 0.00 B N
+ATOM 194 CA ASP B 852 -19.025 -23.170 -28.058 1.00 0.00 B C
+ATOM 195 C ASP B 852 -18.919 -23.761 -26.644 1.00 0.00 B C
+ATOM 196 O ASP B 852 -19.927 -24.134 -26.044 1.00 0.00 B O
+ATOM 197 CB ASP B 852 -20.410 -22.533 -28.324 1.00 0.00 B C
+ATOM 198 CG ASP B 852 -20.616 -21.272 -27.493 1.00 0.00 B C
+ATOM 199 OD1 ASP B 852 -19.609 -20.704 -27.032 1.00 0.00 B O
+ATOM 200 OD2 ASP B 852 -21.794 -20.846 -27.416 1.00 0.00 B O
+ATOM 201 H ASP B 852 -19.384 -24.677 -29.514 1.00 0.00 B H
+ATOM 202 HA ASP B 852 -18.286 -22.382 -28.119 1.00 0.00 B H
+ATOM 203 HB3 ASP B 852 -21.207 -23.236 -28.090 1.00 0.00 B H
+ATOM 204 HB2 ASP B 852 -20.517 -22.258 -29.367 1.00 0.00 B H
+ATOM 205 N THR B 853 -17.683 -23.890 -26.153 1.00 0.00 B N
+ATOM 206 CA THR B 853 -17.409 -24.322 -24.788 1.00 0.00 B C
+ATOM 207 C THR B 853 -16.236 -23.509 -24.211 1.00 0.00 B C
+ATOM 208 O THR B 853 -15.461 -22.895 -24.956 1.00 0.00 B O
+ATOM 209 CB THR B 853 -17.123 -25.856 -24.668 1.00 0.00 B C
+ATOM 210 OG1 THR B 853 -15.741 -26.207 -24.702 1.00 0.00 B O
+ATOM 211 CG2 THR B 853 -17.959 -26.761 -25.589 1.00 0.00 B C
+ATOM 212 H THR B 853 -16.890 -23.585 -26.701 1.00 0.00 B H
+ATOM 213 HA THR B 853 -18.276 -24.085 -24.169 1.00 0.00 B H
+ATOM 214 HB THR B 853 -17.447 -26.129 -23.665 1.00 0.00 B H
+ATOM 215 HG1 THR B 853 -15.524 -26.618 -25.578 1.00 0.00 B H
+ATOM 216 HG21 THR B 853 -17.759 -27.819 -25.407 1.00 0.00 B H
+ATOM 217 HG22 THR B 853 -19.025 -26.593 -25.421 1.00 0.00 B H
+ATOM 218 HG23 THR B 853 -17.749 -26.556 -26.640 1.00 0.00 B H
+ATOM 219 N ALA B 854 -16.095 -23.561 -22.879 1.00 0.00 B N
+ATOM 220 CA ALA B 854 -14.987 -22.946 -22.149 1.00 0.00 B C
+ATOM 221 C ALA B 854 -13.660 -23.739 -22.230 1.00 0.00 B C
+ATOM 222 O ALA B 854 -12.689 -23.307 -21.607 1.00 0.00 B O
+ATOM 223 CB ALA B 854 -15.419 -22.702 -20.696 1.00 0.00 B C
+ATOM 224 H ALA B 854 -16.741 -24.108 -22.330 1.00 0.00 B H
+ATOM 225 HA ALA B 854 -14.799 -21.965 -22.581 1.00 0.00 B H
+ATOM 226 HB1 ALA B 854 -14.630 -22.202 -20.135 1.00 0.00 B H
+ATOM 227 HB2 ALA B 854 -16.297 -22.061 -20.656 1.00 0.00 B H
+ATOM 228 HB3 ALA B 854 -15.650 -23.641 -20.195 1.00 0.00 B H
+ATOM 229 N ALA B 855 -13.628 -24.881 -22.937 1.00 0.00 B N
+ATOM 230 CA ALA B 855 -12.418 -25.713 -23.075 1.00 0.00 B C
+ATOM 231 C ALA B 855 -11.840 -25.681 -24.505 1.00 0.00 B C
+ATOM 232 O ALA B 855 -10.672 -26.018 -24.711 1.00 0.00 B O
+ATOM 233 CB ALA B 855 -12.746 -27.144 -22.605 1.00 0.00 B C
+ATOM 234 H ALA B 855 -14.465 -25.215 -23.411 1.00 0.00 B H
+ATOM 235 HA ALA B 855 -11.633 -25.336 -22.413 1.00 0.00 B H
+ATOM 236 HB1 ALA B 855 -11.868 -27.788 -22.655 1.00 0.00 B H
+ATOM 237 HB2 ALA B 855 -13.081 -27.145 -21.564 1.00 0.00 B H
+ATOM 238 HB3 ALA B 855 -13.532 -27.591 -23.213 1.00 0.00 B H
+ATOM 239 N ASP B 856 -12.668 -25.259 -25.466 1.00 0.00 B N
+ATOM 240 CA ASP B 856 -12.331 -25.120 -26.882 1.00 0.00 B C
+ATOM 241 C ASP B 856 -11.871 -23.689 -27.176 1.00 0.00 B C
+ATOM 242 O ASP B 856 -12.659 -22.749 -27.033 1.00 0.00 B O
+ATOM 243 CB ASP B 856 -13.504 -25.449 -27.825 1.00 0.00 B C
+ATOM 244 CG ASP B 856 -14.025 -26.891 -27.781 1.00 0.00 B C
+ATOM 245 OD1 ASP B 856 -13.700 -27.641 -28.727 1.00 0.00 B O
+ATOM 246 OD2 ASP B 856 -14.882 -27.192 -26.919 1.00 0.00 B O
+ATOM 247 H ASP B 856 -13.607 -24.990 -25.218 1.00 0.00 B H
+ATOM 248 HA ASP B 856 -11.520 -25.807 -27.125 1.00 0.00 B H
+ATOM 249 HB3 ASP B 856 -13.225 -25.214 -28.850 1.00 0.00 B H
+ATOM 250 HB2 ASP B 856 -14.349 -24.787 -27.647 1.00 0.00 B H
+ATOM 251 N THR B 857 -10.620 -23.554 -27.625 1.00 0.00 B N
+ATOM 252 CA THR B 857 -9.930 -22.276 -27.808 1.00 0.00 B C
+ATOM 253 C THR B 857 -9.450 -22.092 -29.269 1.00 0.00 B C
+ATOM 254 O THR B 857 -9.238 -23.077 -29.986 1.00 0.00 B O
+ATOM 255 CB THR B 857 -8.729 -22.216 -26.806 1.00 0.00 B C
+ATOM 256 OG1 THR B 857 -7.883 -21.082 -26.992 1.00 0.00 B O
+ATOM 257 CG2 THR B 857 -7.792 -23.427 -26.898 1.00 0.00 B C
+ATOM 258 H THR B 857 -10.061 -24.383 -27.747 1.00 0.00 B H
+ATOM 259 HA THR B 857 -10.629 -21.459 -27.605 1.00 0.00 B H
+ATOM 260 HB THR B 857 -9.145 -22.153 -25.797 1.00 0.00 B H
+ATOM 261 HG1 THR B 857 -8.476 -20.304 -27.056 1.00 0.00 B H
+ATOM 262 HG21 THR B 857 -7.043 -23.418 -26.096 1.00 0.00 B H
+ATOM 263 HG22 THR B 857 -8.331 -24.366 -26.793 1.00 0.00 B H
+ATOM 264 HG23 THR B 857 -7.263 -23.438 -27.856 1.00 0.00 B H
+ATOM 265 N TYR B 858 -9.294 -20.836 -29.696 1.00 0.00 B N
+ATOM 266 CA TYR B 858 -8.740 -20.403 -30.978 1.00 0.00 B C
+ATOM 267 C TYR B 858 -7.218 -20.579 -31.053 1.00 0.00 B C
+ATOM 268 O TYR B 858 -6.689 -20.918 -32.114 1.00 0.00 B O
+ATOM 269 CB TYR B 858 -9.098 -18.920 -31.214 1.00 0.00 B C
+ATOM 270 CG TYR B 858 -10.571 -18.672 -31.454 1.00 0.00 B C
+ATOM 271 CD1 TYR B 858 -11.137 -19.127 -32.661 1.00 0.00 B C
+ATOM 272 CD2 TYR B 858 -11.369 -17.985 -30.518 1.00 0.00 B C
+ATOM 273 CE1 TYR B 858 -12.484 -18.877 -32.953 1.00 0.00 B C
+ATOM 274 CE2 TYR B 858 -12.727 -17.730 -30.809 1.00 0.00 B C
+ATOM 275 CZ TYR B 858 -13.267 -18.171 -32.024 1.00 0.00 B C
+ATOM 276 OH TYR B 858 -14.558 -17.924 -32.331 1.00 0.00 B O
+ATOM 277 H TYR B 858 -9.452 -20.078 -29.019 1.00 0.00 B H
+ATOM 278 HA TYR B 858 -9.208 -21.008 -31.764 1.00 0.00 B H
+ATOM 279 HB3 TYR B 858 -8.575 -18.567 -32.105 1.00 0.00 B H
+ATOM 280 HB2 TYR B 858 -8.748 -18.288 -30.398 1.00 0.00 B H
+ATOM 281 HD1 TYR B 858 -10.531 -19.667 -33.369 1.00 0.00 B H
+ATOM 282 HD2 TYR B 858 -10.949 -17.639 -29.583 1.00 0.00 B H
+ATOM 283 HE1 TYR B 858 -12.920 -19.225 -33.879 1.00 0.00 B H
+ATOM 284 HE2 TYR B 858 -13.344 -17.189 -30.104 1.00 0.00 B H
+ATOM 285 HH TYR B 858 -15.095 -17.654 -31.567 1.00 0.00 B H
+ATOM 286 N GLY B 859 -6.556 -20.412 -29.918 1.00 0.00 B N
+ATOM 287 CA GLY B 859 -5.104 -20.656 -29.798 1.00 0.00 B C
+ATOM 288 C GLY B 859 -4.298 -19.457 -30.286 1.00 0.00 B C
+ATOM 289 O GLY B 859 -3.313 -19.620 -31.015 1.00 0.00 B O
+ATOM 290 H GLY B 859 -7.026 -20.054 -29.102 1.00 0.00 B H
+ATOM 291 HA3 GLY B 859 -4.813 -21.599 -30.342 1.00 0.00 B H
+ATOM 292 HA2 GLY B 859 -4.860 -20.803 -28.742 1.00 0.00 B H
+ATOM 293 N PHE B 860 -4.709 -18.254 -29.874 1.00 0.00 B N
+ATOM 294 CA PHE B 860 -3.928 -17.042 -30.083 1.00 0.00 B C
+ATOM 295 C PHE B 860 -4.211 -16.060 -28.942 1.00 0.00 B C
+ATOM 296 O PHE B 860 -5.141 -16.251 -28.156 1.00 0.00 B O
+ATOM 297 CB PHE B 860 -4.153 -16.468 -31.506 1.00 0.00 B C
+ATOM 298 CG PHE B 860 -5.423 -15.661 -31.740 1.00 0.00 B C
+ATOM 299 CD1 PHE B 860 -6.665 -16.310 -31.853 1.00 0.00 B C
+ATOM 300 CD2 PHE B 860 -5.375 -14.253 -31.748 1.00 0.00 B C
+ATOM 301 CE1 PHE B 860 -7.822 -15.571 -32.023 1.00 0.00 B C
+ATOM 302 CE2 PHE B 860 -6.549 -13.524 -31.909 1.00 0.00 B C
+ATOM 303 CZ PHE B 860 -7.767 -14.177 -32.046 1.00 0.00 B C
+ATOM 304 H PHE B 860 -5.522 -18.173 -29.260 1.00 0.00 B H
+ATOM 305 HA PHE B 860 -2.879 -17.303 -30.003 1.00 0.00 B H
+ATOM 306 HB3 PHE B 860 -4.108 -17.268 -32.240 1.00 0.00 B H
+ATOM 307 HB2 PHE B 860 -3.306 -15.834 -31.765 1.00 0.00 B H
+ATOM 308 HD1 PHE B 860 -6.721 -17.386 -31.807 1.00 0.00 B H
+ATOM 309 HD2 PHE B 860 -4.433 -13.734 -31.643 1.00 0.00 B H
+ATOM 310 HE1 PHE B 860 -8.767 -16.084 -32.130 1.00 0.00 B H
+ATOM 311 HE2 PHE B 860 -6.508 -12.444 -31.941 1.00 0.00 B H
+ATOM 312 HZ PHE B 860 -8.671 -13.600 -32.183 1.00 0.00 B H
+ATOM 313 N SER B 861 -3.379 -15.025 -28.874 1.00 0.00 B N
+ATOM 314 CA SER B 861 -3.655 -13.845 -28.071 1.00 0.00 B C
+ATOM 315 C SER B 861 -3.478 -12.607 -28.947 1.00 0.00 B C
+ATOM 316 O SER B 861 -2.788 -12.665 -29.975 1.00 0.00 B O
+ATOM 317 CB SER B 861 -2.754 -13.826 -26.823 1.00 0.00 B C
+ATOM 318 OG SER B 861 -1.367 -13.778 -27.135 1.00 0.00 B O
+ATOM 319 H SER B 861 -2.618 -14.917 -29.540 1.00 0.00 B H
+ATOM 320 HA SER B 861 -4.697 -13.854 -27.754 1.00 0.00 B H
+ATOM 321 HB3 SER B 861 -2.966 -14.705 -26.229 1.00 0.00 B H
+ATOM 322 HB2 SER B 861 -2.993 -12.966 -26.199 1.00 0.00 B H
+ATOM 323 HG SER B 861 -1.011 -14.687 -27.191 1.00 0.00 B H
+ATOM 324 N LEU B 862 -4.079 -11.506 -28.506 1.00 0.00 B N
+ATOM 325 CA LEU B 862 -3.871 -10.181 -29.061 1.00 0.00 B C
+ATOM 326 C LEU B 862 -3.498 -9.235 -27.917 1.00 0.00 B C
+ATOM 327 O LEU B 862 -3.745 -9.559 -26.755 1.00 0.00 B O
+ATOM 328 CB LEU B 862 -5.119 -9.726 -29.858 1.00 0.00 B C
+ATOM 329 CG LEU B 862 -6.485 -9.711 -29.129 1.00 0.00 B C
+ATOM 330 CD1 LEU B 862 -6.737 -8.447 -28.285 1.00 0.00 B C
+ATOM 331 CD2 LEU B 862 -7.619 -9.863 -30.150 1.00 0.00 B C
+ATOM 332 H LEU B 862 -4.563 -11.532 -27.612 1.00 0.00 B H
+ATOM 333 HA LEU B 862 -3.008 -10.199 -29.725 1.00 0.00 B H
+ATOM 334 HB3 LEU B 862 -5.201 -10.404 -30.720 1.00 0.00 B H
+ATOM 335 HB2 LEU B 862 -4.930 -8.741 -30.298 1.00 0.00 B H
+ATOM 336 HG LEU B 862 -6.540 -10.570 -28.457 1.00 0.00 B H
+ATOM 337 HD11 LEU B 862 -7.720 -8.501 -27.811 1.00 0.00 B H
+ATOM 338 HD12 LEU B 862 -6.008 -8.341 -27.478 1.00 0.00 B H
+ATOM 339 HD13 LEU B 862 -6.714 -7.538 -28.887 1.00 0.00 B H
+ATOM 340 HD21 LEU B 862 -8.590 -9.779 -29.658 1.00 0.00 B H
+ATOM 341 HD22 LEU B 862 -7.571 -9.094 -30.920 1.00 0.00 B H
+ATOM 342 HD23 LEU B 862 -7.579 -10.840 -30.629 1.00 0.00 B H
+ATOM 343 N SER B 863 -2.925 -8.094 -28.275 1.00 0.00 B N
+ATOM 344 CA SER B 863 -2.573 -7.009 -27.362 1.00 0.00 B C
+ATOM 345 C SER B 863 -2.710 -5.666 -28.083 1.00 0.00 B C
+ATOM 346 O SER B 863 -2.428 -5.590 -29.280 1.00 0.00 B O
+ATOM 347 CB SER B 863 -1.135 -7.229 -26.846 1.00 0.00 B C
+ATOM 348 OG SER B 863 -0.184 -7.340 -27.904 1.00 0.00 B O
+ATOM 349 H SER B 863 -2.748 -7.894 -29.254 1.00 0.00 B H
+ATOM 350 HA SER B 863 -3.264 -7.011 -26.509 1.00 0.00 B H
+ATOM 351 HB3 SER B 863 -1.094 -8.125 -26.228 1.00 0.00 B H
+ATOM 352 HB2 SER B 863 -0.853 -6.397 -26.203 1.00 0.00 B H
+ATOM 353 HG SER B 863 -0.482 -6.791 -28.636 1.00 0.00 B H
+ATOM 354 N SER B 864 -3.061 -4.620 -27.341 1.00 0.00 B N
+ATOM 355 CA SER B 864 -3.096 -3.238 -27.793 1.00 0.00 B C
+ATOM 356 C SER B 864 -1.752 -2.562 -27.454 1.00 0.00 B C
+ATOM 357 O SER B 864 -1.232 -2.757 -26.352 1.00 0.00 B O
+ATOM 358 CB SER B 864 -4.299 -2.568 -27.093 1.00 0.00 B C
+ATOM 359 OG SER B 864 -4.628 -1.266 -27.553 1.00 0.00 B O
+ATOM 360 H SER B 864 -3.167 -4.720 -26.333 1.00 0.00 B H
+ATOM 361 HA SER B 864 -3.251 -3.211 -28.867 1.00 0.00 B H
+ATOM 362 HB3 SER B 864 -4.127 -2.513 -26.016 1.00 0.00 B H
+ATOM 363 HB2 SER B 864 -5.188 -3.187 -27.225 1.00 0.00 B H
+ATOM 364 HG SER B 864 -5.304 -0.939 -26.936 1.00 0.00 B H
+ATOM 365 N VAL B 865 -1.207 -1.830 -28.407 1.00 0.00 B N
+ATOM 366 CA VAL B 865 0.033 -1.019 -28.281 1.00 0.00 B C
+ATOM 367 C VAL B 865 -0.259 0.383 -28.839 1.00 0.00 B C
+ATOM 368 O VAL B 865 -0.688 0.493 -29.993 1.00 0.00 B O
+ATOM 369 CB VAL B 865 1.204 -1.641 -29.108 1.00 0.00 B C
+ATOM 370 CG1 VAL B 865 2.486 -0.786 -29.142 1.00 0.00 B C
+ATOM 371 CG2 VAL B 865 1.558 -3.059 -28.620 1.00 0.00 B C
+ATOM 372 H VAL B 865 -1.687 -1.688 -29.289 1.00 0.00 B H
+ATOM 373 HA VAL B 865 0.334 -0.937 -27.231 1.00 0.00 B H
+ATOM 374 HB VAL B 865 0.870 -1.737 -30.144 1.00 0.00 B H
+ATOM 375 HG11 VAL B 865 3.277 -1.299 -29.695 1.00 0.00 B H
+ATOM 376 HG12 VAL B 865 2.325 0.169 -29.641 1.00 0.00 B H
+ATOM 377 HG13 VAL B 865 2.862 -0.584 -28.136 1.00 0.00 B H
+ATOM 378 HG21 VAL B 865 2.352 -3.502 -29.226 1.00 0.00 B H
+ATOM 379 HG22 VAL B 865 1.898 -3.039 -27.583 1.00 0.00 B H
+ATOM 380 HG23 VAL B 865 0.689 -3.718 -28.686 1.00 0.00 B H
+ATOM 381 N GLU B 866 0.022 1.421 -28.043 1.00 0.00 B N
+ATOM 382 CA GLU B 866 0.149 2.800 -28.497 1.00 0.00 B C
+ATOM 383 C GLU B 866 1.645 3.080 -28.731 1.00 0.00 B C
+ATOM 384 O GLU B 866 2.520 2.597 -27.965 1.00 0.00 B O
+ATOM 385 CB GLU B 866 -0.569 3.739 -27.492 1.00 0.00 B C
+ATOM 386 CG GLU B 866 -0.555 5.258 -27.808 1.00 0.00 B C
+ATOM 387 CD GLU B 866 0.679 6.023 -27.305 1.00 0.00 B C
+ATOM 388 OE1 GLU B 866 0.994 5.881 -26.097 1.00 0.00 B O
+ATOM 389 OE2 GLU B 866 1.251 6.766 -28.123 1.00 0.00 B O
+ATOM 390 H GLU B 866 0.451 1.263 -27.132 1.00 0.00 B H
+ATOM 391 HA GLU B 866 -0.355 2.912 -29.452 1.00 0.00 B H
+ATOM 392 HB3 GLU B 866 -0.159 3.579 -26.491 1.00 0.00 B H
+ATOM 393 HB2 GLU B 866 -1.613 3.426 -27.431 1.00 0.00 B H
+ATOM 394 HG3 GLU B 866 -1.422 5.721 -27.335 1.00 0.00 B H
+ATOM 395 HG2 GLU B 866 -0.680 5.420 -28.879 1.00 0.00 B H
+ATOM 396 N GLU B 867 1.915 3.795 -29.823 1.00 0.00 B N
+ATOM 397 CA GLU B 867 3.226 4.334 -30.154 1.00 0.00 B C
+ATOM 398 C GLU B 867 2.940 5.574 -31.001 1.00 0.00 B C
+ATOM 399 O GLU B 867 2.198 5.482 -31.992 1.00 0.00 B O
+ATOM 400 CB GLU B 867 4.083 3.289 -30.900 1.00 0.00 B C
+ATOM 401 CG GLU B 867 5.542 3.702 -31.181 1.00 0.00 B C
+ATOM 402 CD GLU B 867 6.340 2.546 -31.780 1.00 0.00 B C
+ATOM 403 OE1 GLU B 867 6.420 1.509 -31.083 1.00 0.00 B O
+ATOM 404 OE2 GLU B 867 6.794 2.684 -32.938 1.00 0.00 B O
+ATOM 405 H GLU B 867 1.168 4.134 -30.419 1.00 0.00 B H
+ATOM 406 HA GLU B 867 3.739 4.621 -29.233 1.00 0.00 B H
+ATOM 407 HB2 GLU B 867 4.098 2.367 -30.324 1.00 0.00 B H
+ATOM 408 HB3 GLU B 867 3.620 3.064 -31.859 1.00 0.00 B H
+ATOM 409 HG2 GLU B 867 5.590 4.561 -31.850 1.00 0.00 B H
+ATOM 410 HG3 GLU B 867 6.035 3.988 -30.253 1.00 0.00 B H
+ATOM 411 N ASP B 868 3.504 6.711 -30.590 1.00 0.00 B N
+ATOM 412 CA ASP B 868 3.406 8.019 -31.245 1.00 0.00 B C
+ATOM 413 C ASP B 868 1.957 8.502 -31.438 1.00 0.00 B C
+ATOM 414 O ASP B 868 1.637 9.129 -32.448 1.00 0.00 B O
+ATOM 415 CB ASP B 868 4.242 8.136 -32.550 1.00 0.00 B C
+ATOM 416 CG ASP B 868 5.750 7.925 -32.389 1.00 0.00 B C
+ATOM 417 OD1 ASP B 868 6.267 8.238 -31.295 1.00 0.00 B O
+ATOM 418 OD2 ASP B 868 6.376 7.572 -33.416 1.00 0.00 B O
+ATOM 419 H ASP B 868 4.075 6.697 -29.759 1.00 0.00 B H
+ATOM 420 HA ASP B 868 3.841 8.725 -30.536 1.00 0.00 B H
+ATOM 421 HB3 ASP B 868 4.105 9.120 -32.998 1.00 0.00 B H
+ATOM 422 HB2 ASP B 868 3.882 7.403 -33.270 1.00 0.00 B H
+ATOM 423 N GLY B 869 1.076 8.201 -30.480 1.00 0.00 B N
+ATOM 424 CA GLY B 869 -0.321 8.626 -30.502 1.00 0.00 B C
+ATOM 425 C GLY B 869 -1.194 7.768 -31.433 1.00 0.00 B C
+ATOM 426 O GLY B 869 -2.370 8.102 -31.631 1.00 0.00 B O
+ATOM 427 H GLY B 869 1.380 7.660 -29.660 1.00 0.00 B H
+ATOM 428 HA3 GLY B 869 -0.394 9.674 -30.800 1.00 0.00 B H
+ATOM 429 HA2 GLY B 869 -0.715 8.568 -29.486 1.00 0.00 B H
+ATOM 430 N ILE B 870 -0.662 6.679 -32.014 1.00 0.00 B N
+ATOM 431 CA ILE B 870 -1.429 5.746 -32.842 1.00 0.00 B C
+ATOM 432 C ILE B 870 -1.551 4.437 -32.054 1.00 0.00 B C
+ATOM 433 O ILE B 870 -0.538 3.832 -31.695 1.00 0.00 B O
+ATOM 434 CB ILE B 870 -0.746 5.429 -34.207 1.00 0.00 B C
+ATOM 435 CG1 ILE B 870 -0.241 6.689 -34.953 1.00 0.00 B C
+ATOM 436 CG2 ILE B 870 -1.662 4.584 -35.121 1.00 0.00 B C
+ATOM 437 CD1 ILE B 870 -1.304 7.758 -35.247 1.00 0.00 B C
+ATOM 438 H ILE B 870 0.306 6.435 -31.821 1.00 0.00 B H
+ATOM 439 HA ILE B 870 -2.431 6.125 -33.034 1.00 0.00 B H
+ATOM 440 HB ILE B 870 0.141 4.824 -34.007 1.00 0.00 B H
+ATOM 441 HG13 ILE B 870 0.225 6.382 -35.891 1.00 0.00 B H
+ATOM 442 HG12 ILE B 870 0.562 7.146 -34.371 1.00 0.00 B H
+ATOM 443 HG21 ILE B 870 -1.185 4.359 -36.073 1.00 0.00 B H
+ATOM 444 HG22 ILE B 870 -1.915 3.627 -34.665 1.00 0.00 B H
+ATOM 445 HG23 ILE B 870 -2.604 5.092 -35.333 1.00 0.00 B H
+ATOM 446 HD11 ILE B 870 -0.879 8.552 -35.858 1.00 0.00 B H
+ATOM 447 HD12 ILE B 870 -2.161 7.345 -35.779 1.00 0.00 B H
+ATOM 448 HD13 ILE B 870 -1.651 8.217 -34.323 1.00 0.00 B H
+ATOM 449 N ARG B 871 -2.790 4.009 -31.804 1.00 0.00 B N
+ATOM 450 CA ARG B 871 -3.097 2.727 -31.181 1.00 0.00 B C
+ATOM 451 C ARG B 871 -3.345 1.685 -32.283 1.00 0.00 B C
+ATOM 452 O ARG B 871 -4.080 1.943 -33.244 1.00 0.00 B O
+ATOM 453 CB ARG B 871 -4.317 2.883 -30.261 1.00 0.00 B C
+ATOM 454 CG ARG B 871 -4.685 1.623 -29.453 1.00 0.00 B C
+ATOM 455 CD ARG B 871 -5.828 1.876 -28.454 1.00 0.00 B C
+ATOM 456 NE ARG B 871 -7.093 2.241 -29.126 1.00 0.00 B N
+ATOM 457 CZ ARG B 871 -7.482 3.472 -29.487 1.00 0.00 B C
+ATOM 458 NH1 ARG B 871 -6.744 4.541 -29.185 1.00 0.00 B N
+ATOM 459 NH2 ARG B 871 -8.627 3.651 -30.138 1.00 0.00 B N
+ATOM 460 H ARG B 871 -3.588 4.468 -32.249 1.00 0.00 B H
+ATOM 461 HA ARG B 871 -2.251 2.405 -30.577 1.00 0.00 B H
+ATOM 462 HB3 ARG B 871 -5.170 3.183 -30.870 1.00 0.00 B H
+ATOM 463 HB2 ARG B 871 -4.110 3.688 -29.557 1.00 0.00 B H
+ATOM 464 HG3 ARG B 871 -3.804 1.309 -28.888 1.00 0.00 B H
+ATOM 465 HG2 ARG B 871 -4.944 0.781 -30.099 1.00 0.00 B H
+ATOM 466 HD3 ARG B 871 -5.549 2.617 -27.702 1.00 0.00 B H
+ATOM 467 HD2 ARG B 871 -6.010 0.950 -27.905 1.00 0.00 B H
+ATOM 468 HE ARG B 871 -7.682 1.429 -29.316 1.00 0.00 B H
+ATOM 469 HH12 ARG B 871 -7.005 5.466 -29.489 1.00 0.00 B H
+ATOM 470 HH11 ARG B 871 -5.856 4.417 -28.716 1.00 0.00 B H
+ATOM 471 HH22 ARG B 871 -8.898 4.547 -30.514 1.00 0.00 B H
+ATOM 472 HH21 ARG B 871 -9.285 2.897 -30.380 1.00 0.00 B H
+ATOM 473 N ARG B 872 -2.737 0.511 -32.106 1.00 0.00 B N
+ATOM 474 CA ARG B 872 -2.887 -0.642 -32.995 1.00 0.00 B C
+ATOM 475 C ARG B 872 -3.176 -1.875 -32.145 1.00 0.00 B C
+ATOM 476 O ARG B 872 -2.722 -1.937 -31.000 1.00 0.00 B O
+ATOM 477 CB ARG B 872 -1.583 -0.833 -33.806 1.00 0.00 B C
+ATOM 478 CG ARG B 872 -1.226 0.356 -34.723 1.00 0.00 B C
+ATOM 479 CD ARG B 872 0.109 0.110 -35.432 1.00 0.00 B C
+ATOM 480 NE ARG B 872 0.529 1.257 -36.261 1.00 0.00 B N
+ATOM 481 CZ ARG B 872 1.266 2.292 -35.846 1.00 0.00 B C
+ATOM 482 NH1 ARG B 872 1.655 2.425 -34.585 1.00 0.00 B N
+ATOM 483 NH2 ARG B 872 1.631 3.248 -36.694 1.00 0.00 B N
+ATOM 484 H ARG B 872 -2.142 0.352 -31.296 1.00 0.00 B H
+ATOM 485 HA ARG B 872 -3.733 -0.494 -33.672 1.00 0.00 B H
+ATOM 486 HB3 ARG B 872 -1.670 -1.722 -34.432 1.00 0.00 B H
+ATOM 487 HB2 ARG B 872 -0.755 -1.019 -33.119 1.00 0.00 B H
+ATOM 488 HG3 ARG B 872 -1.187 1.303 -34.174 1.00 0.00 B H
+ATOM 489 HG2 ARG B 872 -2.016 0.445 -35.471 1.00 0.00 B H
+ATOM 490 HD3 ARG B 872 -0.031 -0.721 -36.128 1.00 0.00 B H
+ATOM 491 HD2 ARG B 872 0.889 -0.196 -34.733 1.00 0.00 B H
+ATOM 492 HE ARG B 872 0.144 1.225 -37.191 1.00 0.00 B H
+ATOM 493 HH12 ARG B 872 2.271 3.211 -34.345 1.00 0.00 B H
+ATOM 494 HH11 ARG B 872 1.347 1.830 -33.794 1.00 0.00 B H
+ATOM 495 HH22 ARG B 872 2.152 4.039 -36.301 1.00 0.00 B H
+ATOM 496 HH21 ARG B 872 1.401 3.250 -37.671 1.00 0.00 B H
+ATOM 497 N LEU B 873 -3.850 -2.858 -32.740 1.00 0.00 B N
+ATOM 498 CA LEU B 873 -3.983 -4.194 -32.163 1.00 0.00 B C
+ATOM 499 C LEU B 873 -3.048 -5.121 -32.935 1.00 0.00 B C
+ATOM 500 O LEU B 873 -3.137 -5.193 -34.161 1.00 0.00 B O
+ATOM 501 CB LEU B 873 -5.437 -4.704 -32.297 1.00 0.00 B C
+ATOM 502 CG LEU B 873 -6.496 -4.021 -31.401 1.00 0.00 B C
+ATOM 503 CD1 LEU B 873 -7.894 -4.549 -31.742 1.00 0.00 B C
+ATOM 504 CD2 LEU B 873 -6.228 -4.200 -29.900 1.00 0.00 B C
+ATOM 505 H LEU B 873 -4.099 -2.763 -33.725 1.00 0.00 B H
+ATOM 506 HA LEU B 873 -3.688 -4.194 -31.117 1.00 0.00 B H
+ATOM 507 HB3 LEU B 873 -5.455 -5.778 -32.092 1.00 0.00 B H
+ATOM 508 HB2 LEU B 873 -5.729 -4.605 -33.346 1.00 0.00 B H
+ATOM 509 HG LEU B 873 -6.487 -2.951 -31.621 1.00 0.00 B H
+ATOM 510 HD11 LEU B 873 -8.656 -3.969 -31.219 1.00 0.00 B H
+ATOM 511 HD12 LEU B 873 -8.087 -4.472 -32.810 1.00 0.00 B H
+ATOM 512 HD13 LEU B 873 -8.006 -5.594 -31.450 1.00 0.00 B H
+ATOM 513 HD21 LEU B 873 -7.023 -3.736 -29.310 1.00 0.00 B H
+ATOM 514 HD22 LEU B 873 -6.172 -5.254 -29.620 1.00 0.00 B H
+ATOM 515 HD23 LEU B 873 -5.297 -3.720 -29.606 1.00 0.00 B H
+ATOM 516 N TYR B 874 -2.203 -5.839 -32.200 1.00 0.00 B N
+ATOM 517 CA TYR B 874 -1.343 -6.890 -32.742 1.00 0.00 B C
+ATOM 518 C TYR B 874 -1.765 -8.242 -32.188 1.00 0.00 B C
+ATOM 519 O TYR B 874 -2.192 -8.309 -31.036 1.00 0.00 B O
+ATOM 520 CB TYR B 874 0.114 -6.644 -32.320 1.00 0.00 B C
+ATOM 521 CG TYR B 874 0.717 -5.424 -32.981 1.00 0.00 B C
+ATOM 522 CD1 TYR B 874 1.231 -5.532 -34.290 1.00 0.00 B C
+ATOM 523 CD2 TYR B 874 0.740 -4.186 -32.312 1.00 0.00 B C
+ATOM 524 CE1 TYR B 874 1.790 -4.409 -34.919 1.00 0.00 B C
+ATOM 525 CE2 TYR B 874 1.314 -3.059 -32.939 1.00 0.00 B C
+ATOM 526 CZ TYR B 874 1.851 -3.173 -34.232 1.00 0.00 B C
+ATOM 527 OH TYR B 874 2.454 -2.098 -34.824 1.00 0.00 B O
+ATOM 528 H TYR B 874 -2.225 -5.748 -31.188 1.00 0.00 B H
+ATOM 529 HA TYR B 874 -1.407 -6.916 -33.826 1.00 0.00 B H
+ATOM 530 HB3 TYR B 874 0.728 -7.506 -32.590 1.00 0.00 B H
+ATOM 531 HB2 TYR B 874 0.199 -6.563 -31.235 1.00 0.00 B H
+ATOM 532 HD1 TYR B 874 1.196 -6.482 -34.806 1.00 0.00 B H
+ATOM 533 HD2 TYR B 874 0.318 -4.098 -31.321 1.00 0.00 B H
+ATOM 534 HE1 TYR B 874 2.181 -4.508 -35.917 1.00 0.00 B H
+ATOM 535 HE2 TYR B 874 1.334 -2.116 -32.415 1.00 0.00 B H
+ATOM 536 HH TYR B 874 2.721 -1.403 -34.207 1.00 0.00 B H
+ATOM 537 N VAL B 875 -1.547 -9.305 -32.970 1.00 0.00 B N
+ATOM 538 CA VAL B 875 -1.477 -10.676 -32.476 1.00 0.00 B C
+ATOM 539 C VAL B 875 -0.198 -10.808 -31.619 1.00 0.00 B C
+ATOM 540 O VAL B 875 0.905 -10.526 -32.110 1.00 0.00 B O
+ATOM 541 CB VAL B 875 -1.402 -11.711 -33.631 1.00 0.00 B C
+ATOM 542 CG1 VAL B 875 -1.355 -13.174 -33.142 1.00 0.00 B C
+ATOM 543 CG2 VAL B 875 -2.571 -11.565 -34.615 1.00 0.00 B C
+ATOM 544 H VAL B 875 -1.227 -9.156 -33.927 1.00 0.00 B H
+ATOM 545 HA VAL B 875 -2.365 -10.872 -31.877 1.00 0.00 B H
+ATOM 546 HB VAL B 875 -0.486 -11.522 -34.199 1.00 0.00 B H
+ATOM 547 HG11 VAL B 875 -1.332 -13.859 -33.990 1.00 0.00 B H
+ATOM 548 HG12 VAL B 875 -0.468 -13.377 -32.543 1.00 0.00 B H
+ATOM 549 HG13 VAL B 875 -2.232 -13.428 -32.545 1.00 0.00 B H
+ATOM 550 HG21 VAL B 875 -2.461 -12.283 -35.429 1.00 0.00 B H
+ATOM 551 HG22 VAL B 875 -3.529 -11.756 -34.128 1.00 0.00 B H
+ATOM 552 HG23 VAL B 875 -2.595 -10.572 -35.063 1.00 0.00 B H
+ATOM 553 N ASN B 876 -0.379 -11.210 -30.359 1.00 0.00 B N
+ATOM 554 CA ASN B 876 0.709 -11.320 -29.386 1.00 0.00 B C
+ATOM 555 C ASN B 876 1.370 -12.712 -29.472 1.00 0.00 B C
+ATOM 556 O ASN B 876 2.600 -12.828 -29.333 1.00 0.00 B O
+ATOM 557 CB ASN B 876 0.159 -10.970 -27.985 1.00 0.00 B C
+ATOM 558 CG ASN B 876 1.137 -11.268 -26.845 1.00 0.00 B C
+ATOM 559 OD1 ASN B 876 2.173 -10.611 -26.717 1.00 0.00 B O
+ATOM 560 ND2 ASN B 876 0.811 -12.256 -26.017 1.00 0.00 B N
+ATOM 561 H ASN B 876 -1.299 -11.521 -30.065 1.00 0.00 B H
+ATOM 562 HA ASN B 876 1.445 -10.557 -29.636 1.00 0.00 B H
+ATOM 563 HB3 ASN B 876 -0.776 -11.496 -27.799 1.00 0.00 B H
+ATOM 564 HB2 ASN B 876 -0.112 -9.919 -27.944 1.00 0.00 B H
+ATOM 565 HD22 ASN B 876 1.263 -12.365 -25.116 1.00 0.00 B H
+ATOM 566 HD21 ASN B 876 -0.025 -12.815 -26.196 1.00 0.00 B H
+ATOM 567 N SER B 877 0.578 -13.754 -29.727 1.00 0.00 B N
+ATOM 568 CA SER B 877 1.067 -15.126 -29.805 1.00 0.00 B C
+ATOM 569 C SER B 877 0.086 -15.962 -30.618 1.00 0.00 B C
+ATOM 570 O SER B 877 -1.094 -15.620 -30.682 1.00 0.00 B O
+ATOM 571 CB SER B 877 1.317 -15.683 -28.369 1.00 0.00 B C
+ATOM 572 OG SER B 877 0.121 -15.934 -27.636 1.00 0.00 B O
+ATOM 573 H SER B 877 -0.412 -13.622 -29.877 1.00 0.00 B H
+ATOM 574 HA SER B 877 2.022 -15.124 -30.337 1.00 0.00 B H
+ATOM 575 HB3 SER B 877 1.942 -15.000 -27.787 1.00 0.00 B H
+ATOM 576 HB2 SER B 877 1.875 -16.622 -28.428 1.00 0.00 B H
+ATOM 577 HG SER B 877 -0.236 -16.799 -27.901 1.00 0.00 B H
+ATOM 578 N VAL B 878 0.572 -17.054 -31.206 1.00 0.00 B N
+ATOM 579 CA VAL B 878 -0.245 -18.051 -31.870 1.00 0.00 B C
+ATOM 580 C VAL B 878 0.331 -19.397 -31.407 1.00 0.00 B C
+ATOM 581 O VAL B 878 1.553 -19.538 -31.274 1.00 0.00 B O
+ATOM 582 CB VAL B 878 -0.168 -17.936 -33.415 1.00 0.00 B C
+ATOM 583 CG1 VAL B 878 -1.010 -19.000 -34.143 1.00 0.00 B C
+ATOM 584 CG2 VAL B 878 -0.615 -16.543 -33.884 1.00 0.00 B C
+ATOM 585 H VAL B 878 1.541 -17.326 -31.112 1.00 0.00 B H
+ATOM 586 HA VAL B 878 -1.287 -17.973 -31.556 1.00 0.00 B H
+ATOM 587 HB VAL B 878 0.870 -18.072 -33.729 1.00 0.00 B H
+ATOM 588 HG11 VAL B 878 -0.954 -18.872 -35.225 1.00 0.00 B H
+ATOM 589 HG12 VAL B 878 -0.639 -19.996 -33.918 1.00 0.00 B H
+ATOM 590 HG13 VAL B 878 -2.062 -18.938 -33.862 1.00 0.00 B H
+ATOM 591 HG21 VAL B 878 -0.603 -16.465 -34.971 1.00 0.00 B H
+ATOM 592 HG22 VAL B 878 -1.629 -16.312 -33.549 1.00 0.00 B H
+ATOM 593 HG23 VAL B 878 0.056 -15.772 -33.507 1.00 0.00 B H
+ATOM 594 N LYS B 879 -0.564 -20.326 -31.068 1.00 0.00 B N
+ATOM 595 CA LYS B 879 -0.206 -21.685 -30.678 1.00 0.00 B C
+ATOM 596 C LYS B 879 -0.181 -22.527 -31.952 1.00 0.00 B C
+ATOM 597 O LYS B 879 -1.213 -22.592 -32.627 1.00 0.00 B O
+ATOM 598 CB LYS B 879 -1.230 -22.227 -29.663 1.00 0.00 B C
+ATOM 599 CG LYS B 879 -0.817 -23.587 -29.080 1.00 0.00 B C
+ATOM 600 CD LYS B 879 -1.697 -23.953 -27.891 1.00 0.00 B C
+ATOM 601 CE LYS B 879 -1.343 -25.300 -27.251 1.00 0.00 B C
+ATOM 602 NZ LYS B 879 -2.084 -25.472 -25.981 1.00 0.00 B N
+ATOM 603 H LYS B 879 -1.553 -20.127 -31.177 1.00 0.00 B H
+ATOM 604 HA LYS B 879 0.771 -21.698 -30.202 1.00 0.00 B H
+ATOM 605 HB3 LYS B 879 -2.215 -22.304 -30.128 1.00 0.00 B H
+ATOM 606 HB2 LYS B 879 -1.327 -21.506 -28.851 1.00 0.00 B H
+ATOM 607 HG3 LYS B 879 0.222 -23.530 -28.747 1.00 0.00 B H
+ATOM 608 HG2 LYS B 879 -0.869 -24.360 -29.850 1.00 0.00 B H
+ATOM 609 HD3 LYS B 879 -2.745 -23.944 -28.193 1.00 0.00 B H
+ATOM 610 HD2 LYS B 879 -1.569 -23.161 -27.158 1.00 0.00 B H
+ATOM 611 HE3 LYS B 879 -0.272 -25.342 -27.049 1.00 0.00 B H
+ATOM 612 HE2 LYS B 879 -1.576 -26.117 -27.936 1.00 0.00 B H
+ATOM 613 HZ1 LYS B 879 -3.074 -25.484 -26.173 1.00 0.00 B H
+ATOM 614 HZ2 LYS B 879 -1.812 -26.338 -25.535 1.00 0.00 B H
+ATOM 615 HZ3 LYS B 879 -1.911 -24.682 -25.366 1.00 0.00 B H
+ATOM 616 N GLU B 880 0.968 -23.144 -32.245 1.00 0.00 B N
+ATOM 617 CA GLU B 880 1.258 -23.894 -33.479 1.00 0.00 B C
+ATOM 618 C GLU B 880 0.141 -24.897 -33.818 1.00 0.00 B C
+ATOM 619 O GLU B 880 -0.435 -24.845 -34.903 1.00 0.00 B O
+ATOM 620 CB GLU B 880 2.659 -24.552 -33.337 1.00 0.00 B C
+ATOM 621 CG GLU B 880 3.322 -25.077 -34.641 1.00 0.00 B C
+ATOM 622 CD GLU B 880 2.621 -26.285 -35.280 1.00 0.00 B C
+ATOM 623 OE1 GLU B 880 2.181 -27.172 -34.522 1.00 0.00 B O
+ATOM 624 OE2 GLU B 880 2.485 -26.274 -36.524 1.00 0.00 B O
+ATOM 625 H GLU B 880 1.755 -23.032 -31.605 1.00 0.00 B H
+ATOM 626 HA GLU B 880 1.320 -23.174 -34.294 1.00 0.00 B H
+ATOM 627 HB3 GLU B 880 2.596 -25.378 -32.627 1.00 0.00 B H
+ATOM 628 HB2 GLU B 880 3.354 -23.842 -32.890 1.00 0.00 B H
+ATOM 629 HG3 GLU B 880 4.354 -25.369 -34.432 1.00 0.00 B H
+ATOM 630 HG2 GLU B 880 3.389 -24.265 -35.370 1.00 0.00 B H
+ATOM 631 N THR B 881 -0.236 -25.709 -32.833 1.00 0.00 B N
+ATOM 632 CA THR B 881 -1.232 -26.755 -33.029 1.00 0.00 B C
+ATOM 633 C THR B 881 -2.701 -26.257 -33.024 1.00 0.00 B C
+ATOM 634 O THR B 881 -3.615 -27.080 -33.163 1.00 0.00 B O
+ATOM 635 CB THR B 881 -1.059 -27.827 -31.925 1.00 0.00 B C
+ATOM 636 OG1 THR B 881 -1.246 -27.311 -30.602 1.00 0.00 B O
+ATOM 637 CG2 THR B 881 0.324 -28.492 -31.951 1.00 0.00 B C
+ATOM 638 H THR B 881 0.321 -25.753 -31.997 1.00 0.00 B H
+ATOM 639 HA THR B 881 -1.066 -27.220 -34.004 1.00 0.00 B H
+ATOM 640 HB THR B 881 -1.797 -28.612 -32.086 1.00 0.00 B H
+ATOM 641 HG1 THR B 881 -0.678 -27.840 -30.032 1.00 0.00 B H
+ATOM 642 HG21 THR B 881 0.402 -29.268 -31.188 1.00 0.00 B H
+ATOM 643 HG22 THR B 881 0.536 -28.955 -32.917 1.00 0.00 B H
+ATOM 644 HG23 THR B 881 1.125 -27.769 -31.778 1.00 0.00 B H
+ATOM 645 N GLY B 882 -2.934 -24.952 -32.833 1.00 0.00 B N
+ATOM 646 CA GLY B 882 -4.267 -24.366 -32.671 1.00 0.00 B C
+ATOM 647 C GLY B 882 -4.978 -24.078 -33.998 1.00 0.00 B C
+ATOM 648 O GLY B 882 -4.452 -24.294 -35.090 1.00 0.00 B O
+ATOM 649 H GLY B 882 -2.142 -24.322 -32.880 1.00 0.00 B H
+ATOM 650 HA3 GLY B 882 -4.187 -23.445 -32.094 1.00 0.00 B H
+ATOM 651 HA2 GLY B 882 -4.878 -25.050 -32.079 1.00 0.00 B H
+ATOM 652 N LEU B 883 -6.224 -23.602 -33.884 1.00 0.00 B N
+ATOM 653 CA LEU B 883 -7.084 -23.235 -35.007 1.00 0.00 B C
+ATOM 654 C LEU B 883 -6.628 -21.978 -35.765 1.00 0.00 B C
+ATOM 655 O LEU B 883 -6.831 -21.926 -36.984 1.00 0.00 B O
+ATOM 656 CB LEU B 883 -8.533 -23.040 -34.511 1.00 0.00 B C
+ATOM 657 CG LEU B 883 -9.253 -24.327 -34.055 1.00 0.00 B C
+ATOM 658 CD1 LEU B 883 -10.558 -23.938 -33.359 1.00 0.00 B C
+ATOM 659 CD2 LEU B 883 -9.550 -25.289 -35.219 1.00 0.00 B C
+ATOM 660 H LEU B 883 -6.589 -23.407 -32.957 1.00 0.00 B H
+ATOM 661 HA LEU B 883 -7.060 -24.060 -35.717 1.00 0.00 B H
+ATOM 662 HB3 LEU B 883 -9.131 -22.575 -35.300 1.00 0.00 B H
+ATOM 663 HB2 LEU B 883 -8.532 -22.317 -33.690 1.00 0.00 B H
+ATOM 664 HG LEU B 883 -8.627 -24.852 -33.332 1.00 0.00 B H
+ATOM 665 HD11 LEU B 883 -11.152 -24.811 -33.086 1.00 0.00 B H
+ATOM 666 HD12 LEU B 883 -10.369 -23.360 -32.454 1.00 0.00 B H
+ATOM 667 HD13 LEU B 883 -11.166 -23.321 -34.023 1.00 0.00 B H
+ATOM 668 HD21 LEU B 883 -10.155 -26.132 -34.879 1.00 0.00 B H
+ATOM 669 HD22 LEU B 883 -10.121 -24.791 -36.008 1.00 0.00 B H
+ATOM 670 HD23 LEU B 883 -8.637 -25.696 -35.646 1.00 0.00 B H
+ATOM 671 N ALA B 884 -6.065 -20.997 -35.046 1.00 0.00 B N
+ATOM 672 CA ALA B 884 -5.558 -19.751 -35.633 1.00 0.00 B C
+ATOM 673 C ALA B 884 -4.340 -19.993 -36.542 1.00 0.00 B C
+ATOM 674 O ALA B 884 -4.294 -19.472 -37.657 1.00 0.00 B O
+ATOM 675 CB ALA B 884 -5.269 -18.734 -34.519 1.00 0.00 B C
+ATOM 676 H ALA B 884 -5.975 -21.097 -34.037 1.00 0.00 B H
+ATOM 677 HA ALA B 884 -6.340 -19.335 -36.263 1.00 0.00 B H
+ATOM 678 HB1 ALA B 884 -4.925 -17.792 -34.939 1.00 0.00 B H
+ATOM 679 HB2 ALA B 884 -6.171 -18.527 -33.946 1.00 0.00 B H
+ATOM 680 HB3 ALA B 884 -4.510 -19.087 -33.823 1.00 0.00 B H
+ATOM 681 N SER B 885 -3.420 -20.842 -36.077 1.00 0.00 B N
+ATOM 682 CA SER B 885 -2.249 -21.303 -36.832 1.00 0.00 B C
+ATOM 683 C SER B 885 -2.639 -21.959 -38.173 1.00 0.00 B C
+ATOM 684 O SER B 885 -2.103 -21.575 -39.218 1.00 0.00 B O
+ATOM 685 CB SER B 885 -1.438 -22.261 -35.952 1.00 0.00 B C
+ATOM 686 OG SER B 885 -0.193 -22.597 -36.530 1.00 0.00 B O
+ATOM 687 H SER B 885 -3.516 -21.169 -35.119 1.00 0.00 B H
+ATOM 688 HA SER B 885 -1.631 -20.429 -37.049 1.00 0.00 B H
+ATOM 689 HB3 SER B 885 -2.017 -23.162 -35.759 1.00 0.00 B H
+ATOM 690 HB2 SER B 885 -1.230 -21.809 -34.990 1.00 0.00 B H
+ATOM 691 HG SER B 885 0.017 -23.507 -36.262 1.00 0.00 B H
+ATOM 692 N LYS B 886 -3.631 -22.871 -38.129 1.00 0.00 B N
+ATOM 693 CA LYS B 886 -4.190 -23.556 -39.303 1.00 0.00 B C
+ATOM 694 C LYS B 886 -4.813 -22.613 -40.337 1.00 0.00 B C
+ATOM 695 O LYS B 886 -4.845 -22.954 -41.513 1.00 0.00 B O
+ATOM 696 CB LYS B 886 -5.268 -24.563 -38.855 1.00 0.00 B C
+ATOM 697 CG LYS B 886 -4.703 -25.827 -38.198 1.00 0.00 B C
+ATOM 698 CD LYS B 886 -5.815 -26.704 -37.604 1.00 0.00 B C
+ATOM 699 CE LYS B 886 -5.283 -27.486 -36.410 1.00 0.00 B C
+ATOM 700 NZ LYS B 886 -6.319 -28.269 -35.713 1.00 0.00 B N
+ATOM 701 H LYS B 886 -4.000 -23.142 -37.227 1.00 0.00 B H
+ATOM 702 HA LYS B 886 -3.370 -24.095 -39.785 1.00 0.00 B H
+ATOM 703 HB3 LYS B 886 -5.848 -24.878 -39.724 1.00 0.00 B H
+ATOM 704 HB2 LYS B 886 -5.960 -24.060 -38.180 1.00 0.00 B H
+ATOM 705 HG3 LYS B 886 -3.983 -25.546 -37.426 1.00 0.00 B H
+ATOM 706 HG2 LYS B 886 -4.139 -26.399 -38.938 1.00 0.00 B H
+ATOM 707 HD3 LYS B 886 -6.153 -27.408 -38.367 1.00 0.00 B H
+ATOM 708 HD2 LYS B 886 -6.668 -26.092 -37.313 1.00 0.00 B H
+ATOM 709 HE3 LYS B 886 -4.848 -26.808 -35.679 1.00 0.00 B H
+ATOM 710 HE2 LYS B 886 -4.493 -28.156 -36.747 1.00 0.00 B H
+ATOM 711 HZ1 LYS B 886 -7.073 -27.687 -35.386 1.00 0.00 B H
+ATOM 712 HZ2 LYS B 886 -6.665 -29.011 -36.298 1.00 0.00 B H
+ATOM 713 HZ3 LYS B 886 -5.833 -28.691 -34.924 1.00 0.00 B H
+ATOM 714 N LYS B 887 -5.333 -21.466 -39.888 1.00 0.00 B N
+ATOM 715 CA LYS B 887 -5.876 -20.426 -40.758 1.00 0.00 B C
+ATOM 716 C LYS B 887 -4.823 -19.372 -41.150 1.00 0.00 B C
+ATOM 717 O LYS B 887 -5.175 -18.419 -41.838 1.00 0.00 B O
+ATOM 718 CB LYS B 887 -7.148 -19.823 -40.111 1.00 0.00 B C
+ATOM 719 CG LYS B 887 -8.353 -20.797 -40.101 1.00 0.00 B C
+ATOM 720 CD LYS B 887 -9.033 -20.926 -41.477 1.00 0.00 B C
+ATOM 721 CE LYS B 887 -10.175 -21.951 -41.576 1.00 0.00 B C
+ATOM 722 NZ LYS B 887 -11.404 -21.509 -40.882 1.00 0.00 B N
+ATOM 723 H LYS B 887 -5.276 -21.232 -38.910 1.00 0.00 B H
+ATOM 724 HA LYS B 887 -6.162 -20.891 -41.702 1.00 0.00 B H
+ATOM 725 HB3 LYS B 887 -7.434 -18.909 -40.637 1.00 0.00 B H
+ATOM 726 HB2 LYS B 887 -6.908 -19.509 -39.092 1.00 0.00 B H
+ATOM 727 HG3 LYS B 887 -9.070 -20.467 -39.346 1.00 0.00 B H
+ATOM 728 HG2 LYS B 887 -8.007 -21.776 -39.777 1.00 0.00 B H
+ATOM 729 HD3 LYS B 887 -8.293 -21.170 -42.241 1.00 0.00 B H
+ATOM 730 HD2 LYS B 887 -9.422 -19.947 -41.755 1.00 0.00 B H
+ATOM 731 HE3 LYS B 887 -9.867 -22.929 -41.208 1.00 0.00 B H
+ATOM 732 HE2 LYS B 887 -10.421 -22.075 -42.631 1.00 0.00 B H
+ATOM 733 HZ1 LYS B 887 -11.411 -21.848 -39.914 1.00 0.00 B H
+ATOM 734 HZ2 LYS B 887 -11.483 -20.490 -40.870 1.00 0.00 B H
+ATOM 735 HZ3 LYS B 887 -12.210 -21.921 -41.332 1.00 0.00 B H
+ATOM 736 N GLY B 888 -3.558 -19.576 -40.764 1.00 0.00 B N
+ATOM 737 CA GLY B 888 -2.424 -18.825 -41.283 1.00 0.00 B C
+ATOM 738 C GLY B 888 -2.052 -17.611 -40.424 1.00 0.00 B C
+ATOM 739 O GLY B 888 -1.113 -16.918 -40.820 1.00 0.00 B O
+ATOM 740 H GLY B 888 -3.339 -20.374 -40.173 1.00 0.00 B H
+ATOM 741 HA3 GLY B 888 -2.622 -18.500 -42.305 1.00 0.00 B H
+ATOM 742 HA2 GLY B 888 -1.569 -19.500 -41.340 1.00 0.00 B H
+ATOM 743 N LEU B 889 -2.725 -17.355 -39.289 1.00 0.00 B N
+ATOM 744 CA LEU B 889 -2.446 -16.221 -38.392 1.00 0.00 B C
+ATOM 745 C LEU B 889 -1.024 -16.327 -37.795 1.00 0.00 B C
+ATOM 746 O LEU B 889 -0.616 -17.427 -37.392 1.00 0.00 B O
+ATOM 747 CB LEU B 889 -3.513 -16.188 -37.271 1.00 0.00 B C
+ATOM 748 CG LEU B 889 -3.560 -14.869 -36.469 1.00 0.00 B C
+ATOM 749 CD1 LEU B 889 -4.027 -13.691 -37.344 1.00 0.00 B C
+ATOM 750 CD2 LEU B 889 -4.460 -14.991 -35.226 1.00 0.00 B C
+ATOM 751 H LEU B 889 -3.422 -18.022 -38.976 1.00 0.00 B H
+ATOM 752 HA LEU B 889 -2.507 -15.300 -38.981 1.00 0.00 B H
+ATOM 753 HB3 LEU B 889 -3.314 -17.016 -36.587 1.00 0.00 B H
+ATOM 754 HB2 LEU B 889 -4.496 -16.372 -37.712 1.00 0.00 B H
+ATOM 755 HG LEU B 889 -2.554 -14.638 -36.112 1.00 0.00 B H
+ATOM 756 HD11 LEU B 889 -4.274 -12.828 -36.719 1.00 0.00 B H
+ATOM 757 HD12 LEU B 889 -3.233 -13.383 -38.031 1.00 0.00 B H
+ATOM 758 HD13 LEU B 889 -4.916 -13.950 -37.930 1.00 0.00 B H
+ATOM 759 HD21 LEU B 889 -4.507 -14.042 -34.688 1.00 0.00 B H
+ATOM 760 HD22 LEU B 889 -5.484 -15.264 -35.495 1.00 0.00 B H
+ATOM 761 HD23 LEU B 889 -4.070 -15.732 -34.532 1.00 0.00 B H
+ATOM 762 N LYS B 890 -0.288 -15.209 -37.742 1.00 0.00 B N
+ATOM 763 CA LYS B 890 1.090 -15.156 -37.241 1.00 0.00 B C
+ATOM 764 C LYS B 890 1.147 -14.232 -36.020 1.00 0.00 B C
+ATOM 765 O LYS B 890 0.368 -13.289 -35.911 1.00 0.00 B O
+ATOM 766 CB LYS B 890 2.032 -14.618 -38.345 1.00 0.00 B C
+ATOM 767 CG LYS B 890 1.943 -15.350 -39.696 1.00 0.00 B C
+ATOM 768 CD LYS B 890 2.790 -16.629 -39.773 1.00 0.00 B C
+ATOM 769 CE LYS B 890 2.116 -17.793 -40.512 1.00 0.00 B C
+ATOM 770 NZ LYS B 890 1.436 -17.343 -41.742 1.00 0.00 B N
+ATOM 771 H LYS B 890 -0.654 -14.308 -38.085 1.00 0.00 B H
+ATOM 772 HA LYS B 890 1.441 -16.138 -36.930 1.00 0.00 B H
+ATOM 773 HB3 LYS B 890 3.070 -14.604 -38.002 1.00 0.00 B H
+ATOM 774 HB2 LYS B 890 1.778 -13.574 -38.518 1.00 0.00 B H
+ATOM 775 HG3 LYS B 890 2.262 -14.660 -40.480 1.00 0.00 B H
+ATOM 776 HG2 LYS B 890 0.899 -15.567 -39.910 1.00 0.00 B H
+ATOM 777 HD3 LYS B 890 3.059 -16.953 -38.769 1.00 0.00 B H
+ATOM 778 HD2 LYS B 890 3.729 -16.394 -40.276 1.00 0.00 B H
+ATOM 779 HE3 LYS B 890 1.368 -18.264 -39.874 1.00 0.00 B H
+ATOM 780 HE2 LYS B 890 2.857 -18.552 -40.760 1.00 0.00 B H
+ATOM 781 HZ1 LYS B 890 2.050 -16.787 -42.313 1.00 0.00 B H
+ATOM 782 HZ2 LYS B 890 1.089 -18.138 -42.258 1.00 0.00 B H
+ATOM 783 HZ3 LYS B 890 0.630 -16.783 -41.461 1.00 0.00 B H
+ATOM 784 N ALA B 891 2.108 -14.481 -35.124 1.00 0.00 B N
+ATOM 785 CA ALA B 891 2.466 -13.520 -34.085 1.00 0.00 B C
+ATOM 786 C ALA B 891 3.148 -12.304 -34.738 1.00 0.00 B C
+ATOM 787 O ALA B 891 4.029 -12.491 -35.589 1.00 0.00 B O
+ATOM 788 CB ALA B 891 3.399 -14.173 -33.060 1.00 0.00 B C
+ATOM 789 H ALA B 891 2.779 -15.210 -35.311 1.00 0.00 B H
+ATOM 790 HA ALA B 891 1.564 -13.187 -33.566 1.00 0.00 B H
+ATOM 791 HB1 ALA B 891 3.640 -13.477 -32.252 1.00 0.00 B H
+ATOM 792 HB2 ALA B 891 2.942 -15.054 -32.615 1.00 0.00 B H
+ATOM 793 HB3 ALA B 891 4.338 -14.472 -33.531 1.00 0.00 B H
+ATOM 794 N GLY B 892 2.718 -11.105 -34.334 1.00 0.00 B N
+ATOM 795 CA GLY B 892 3.235 -9.841 -34.867 1.00 0.00 B C
+ATOM 796 C GLY B 892 2.381 -9.301 -36.023 1.00 0.00 B C
+ATOM 797 O GLY B 892 2.630 -8.168 -36.444 1.00 0.00 B O
+ATOM 798 H GLY B 892 1.993 -11.041 -33.625 1.00 0.00 B H
+ATOM 799 HA3 GLY B 892 4.276 -9.943 -35.192 1.00 0.00 B H
+ATOM 800 HA2 GLY B 892 3.249 -9.103 -34.061 1.00 0.00 B H
+ATOM 801 N ASP B 893 1.375 -10.057 -36.499 1.00 0.00 B N
+ATOM 802 CA ASP B 893 0.328 -9.541 -37.398 1.00 0.00 B C
+ATOM 803 C ASP B 893 -0.434 -8.387 -36.739 1.00 0.00 B C
+ATOM 804 O ASP B 893 -0.851 -8.517 -35.590 1.00 0.00 B O
+ATOM 805 CB ASP B 893 -0.710 -10.607 -37.844 1.00 0.00 B C
+ATOM 806 CG ASP B 893 -0.172 -11.670 -38.810 1.00 0.00 B C
+ATOM 807 OD1 ASP B 893 0.800 -11.361 -39.539 1.00 0.00 B O
+ATOM 808 OD2 ASP B 893 -0.806 -12.751 -38.926 1.00 0.00 B O
+ATOM 809 H ASP B 893 1.227 -10.993 -36.147 1.00 0.00 B H
+ATOM 810 HA ASP B 893 0.824 -9.155 -38.292 1.00 0.00 B H
+ATOM 811 HB3 ASP B 893 -1.559 -10.129 -38.339 1.00 0.00 B H
+ATOM 812 HB2 ASP B 893 -1.083 -11.109 -36.946 1.00 0.00 B H
+ATOM 813 N GLU B 894 -0.591 -7.273 -37.458 1.00 0.00 B N
+ATOM 814 CA GLU B 894 -1.477 -6.190 -37.061 1.00 0.00 B C
+ATOM 815 C GLU B 894 -2.903 -6.636 -37.423 1.00 0.00 B C
+ATOM 816 O GLU B 894 -3.140 -7.038 -38.565 1.00 0.00 B O
+ATOM 817 CB GLU B 894 -1.093 -4.865 -37.757 1.00 0.00 B C
+ATOM 818 CG GLU B 894 -1.925 -3.650 -37.275 1.00 0.00 B C
+ATOM 819 CD GLU B 894 -1.670 -2.378 -38.079 1.00 0.00 B C
+ATOM 820 OE1 GLU B 894 -0.929 -2.415 -39.085 1.00 0.00 B O
+ATOM 821 OE2 GLU B 894 -2.302 -1.343 -37.766 1.00 0.00 B O
+ATOM 822 H GLU B 894 -0.294 -7.279 -38.425 1.00 0.00 B H
+ATOM 823 HA GLU B 894 -1.404 -6.032 -35.986 1.00 0.00 B H
+ATOM 824 HB3 GLU B 894 -1.214 -4.985 -38.835 1.00 0.00 B H
+ATOM 825 HB2 GLU B 894 -0.035 -4.658 -37.598 1.00 0.00 B H
+ATOM 826 HG3 GLU B 894 -1.727 -3.449 -36.219 1.00 0.00 B H
+ATOM 827 HG2 GLU B 894 -2.986 -3.886 -37.353 1.00 0.00 B H
+ATOM 828 N ILE B 895 -3.828 -6.565 -36.464 1.00 0.00 B N
+ATOM 829 CA ILE B 895 -5.243 -6.786 -36.697 1.00 0.00 B C
+ATOM 830 C ILE B 895 -5.818 -5.403 -37.052 1.00 0.00 B C
+ATOM 831 O ILE B 895 -5.621 -4.442 -36.300 1.00 0.00 B O
+ATOM 832 CB ILE B 895 -5.930 -7.384 -35.433 1.00 0.00 B C
+ATOM 833 CG1 ILE B 895 -5.316 -8.769 -35.065 1.00 0.00 B C
+ATOM 834 CG2 ILE B 895 -7.463 -7.513 -35.586 1.00 0.00 B C
+ATOM 835 CD1 ILE B 895 -5.562 -9.209 -33.610 1.00 0.00 B C
+ATOM 836 H ILE B 895 -3.589 -6.136 -35.570 1.00 0.00 B H
+ATOM 837 HA ILE B 895 -5.393 -7.473 -37.528 1.00 0.00 B H
+ATOM 838 HB ILE B 895 -5.737 -6.703 -34.600 1.00 0.00 B H
+ATOM 839 HG13 ILE B 895 -4.236 -8.749 -35.222 1.00 0.00 B H
+ATOM 840 HG12 ILE B 895 -5.697 -9.535 -35.747 1.00 0.00 B H
+ATOM 841 HG21 ILE B 895 -7.907 -7.958 -34.695 1.00 0.00 B H
+ATOM 842 HG22 ILE B 895 -7.940 -6.544 -35.731 1.00 0.00 B H
+ATOM 843 HG23 ILE B 895 -7.721 -8.150 -36.437 1.00 0.00 B H
+ATOM 844 HD11 ILE B 895 -5.117 -10.185 -33.422 1.00 0.00 B H
+ATOM 845 HD12 ILE B 895 -5.118 -8.500 -32.911 1.00 0.00 B H
+ATOM 846 HD13 ILE B 895 -6.628 -9.294 -33.391 1.00 0.00 B H
+ATOM 847 N LEU B 896 -6.468 -5.325 -38.213 1.00 0.00 B N
+ATOM 848 CA LEU B 896 -7.065 -4.099 -38.721 1.00 0.00 B C
+ATOM 849 C LEU B 896 -8.543 -4.004 -38.321 1.00 0.00 B C
+ATOM 850 O LEU B 896 -9.000 -2.917 -37.951 1.00 0.00 B O
+ATOM 851 CB LEU B 896 -6.944 -4.052 -40.259 1.00 0.00 B C
+ATOM 852 CG LEU B 896 -5.512 -4.048 -40.828 1.00 0.00 B C
+ATOM 853 CD1 LEU B 896 -5.569 -3.857 -42.346 1.00 0.00 B C
+ATOM 854 CD2 LEU B 896 -4.608 -2.989 -40.189 1.00 0.00 B C
+ATOM 855 H LEU B 896 -6.604 -6.168 -38.763 1.00 0.00 B H
+ATOM 856 HA LEU B 896 -6.559 -3.229 -38.296 1.00 0.00 B H
+ATOM 857 HB3 LEU B 896 -7.468 -3.161 -40.622 1.00 0.00 B H
+ATOM 858 HB2 LEU B 896 -7.482 -4.902 -40.685 1.00 0.00 B H
+ATOM 859 HG LEU B 896 -5.058 -5.024 -40.631 1.00 0.00 B H
+ATOM 860 HD11 LEU B 896 -4.576 -3.826 -42.788 1.00 0.00 B H
+ATOM 861 HD12 LEU B 896 -6.117 -4.679 -42.811 1.00 0.00 B H
+ATOM 862 HD13 LEU B 896 -6.077 -2.927 -42.610 1.00 0.00 B H
+ATOM 863 HD21 LEU B 896 -3.612 -3.013 -40.625 1.00 0.00 B H
+ATOM 864 HD22 LEU B 896 -5.017 -1.985 -40.304 1.00 0.00 B H
+ATOM 865 HD23 LEU B 896 -4.483 -3.178 -39.124 1.00 0.00 B H
+ATOM 866 N GLU B 897 -9.251 -5.142 -38.392 1.00 0.00 B N
+ATOM 867 CA GLU B 897 -10.648 -5.260 -38.001 1.00 0.00 B C
+ATOM 868 C GLU B 897 -10.842 -6.607 -37.326 1.00 0.00 B C
+ATOM 869 O GLU B 897 -10.181 -7.591 -37.695 1.00 0.00 B O
+ATOM 870 CB GLU B 897 -11.596 -5.185 -39.216 1.00 0.00 B C
+ATOM 871 CG GLU B 897 -11.439 -3.949 -40.118 1.00 0.00 B C
+ATOM 872 CD GLU B 897 -12.411 -3.963 -41.294 1.00 0.00 B C
+ATOM 873 OE1 GLU B 897 -13.092 -5.004 -41.474 1.00 0.00 B O
+ATOM 874 OE2 GLU B 897 -12.426 -2.965 -42.028 1.00 0.00 B O
+ATOM 875 H GLU B 897 -8.812 -6.014 -38.655 1.00 0.00 B H
+ATOM 876 HA GLU B 897 -10.879 -4.469 -37.285 1.00 0.00 B H
+ATOM 877 HB3 GLU B 897 -12.626 -5.201 -38.858 1.00 0.00 B H
+ATOM 878 HB2 GLU B 897 -11.497 -6.086 -39.823 1.00 0.00 B H
+ATOM 879 HG3 GLU B 897 -10.436 -3.905 -40.544 1.00 0.00 B H
+ATOM 880 HG2 GLU B 897 -11.592 -3.025 -39.558 1.00 0.00 B H
+ATOM 881 N ILE B 898 -11.803 -6.630 -36.405 1.00 0.00 B N
+ATOM 882 CA ILE B 898 -12.401 -7.863 -35.907 1.00 0.00 B C
+ATOM 883 C ILE B 898 -13.908 -7.710 -36.146 1.00 0.00 B C
+ATOM 884 O ILE B 898 -14.504 -6.726 -35.697 1.00 0.00 B O
+ATOM 885 CB ILE B 898 -12.157 -8.102 -34.387 1.00 0.00 B C
+ATOM 886 CG1 ILE B 898 -10.640 -8.018 -34.066 1.00 0.00 B C
+ATOM 887 CG2 ILE B 898 -12.766 -9.445 -33.912 1.00 0.00 B C
+ATOM 888 CD1 ILE B 898 -10.242 -8.325 -32.615 1.00 0.00 B C
+ATOM 889 H ILE B 898 -12.333 -5.779 -36.242 1.00 0.00 B H
+ATOM 890 HA ILE B 898 -12.035 -8.727 -36.460 1.00 0.00 B H
+ATOM 891 HB ILE B 898 -12.662 -7.309 -33.834 1.00 0.00 B H
+ATOM 892 HG13 ILE B 898 -10.288 -7.012 -34.307 1.00 0.00 B H
+ATOM 893 HG12 ILE B 898 -10.096 -8.690 -34.730 1.00 0.00 B H
+ATOM 894 HG21 ILE B 898 -12.612 -9.589 -32.842 1.00 0.00 B H
+ATOM 895 HG22 ILE B 898 -13.840 -9.482 -34.075 1.00 0.00 B H
+ATOM 896 HG23 ILE B 898 -12.325 -10.293 -34.437 1.00 0.00 B H
+ATOM 897 HD11 ILE B 898 -9.194 -8.082 -32.453 1.00 0.00 B H
+ATOM 898 HD12 ILE B 898 -10.831 -7.746 -31.905 1.00 0.00 B H
+ATOM 899 HD13 ILE B 898 -10.369 -9.382 -32.383 1.00 0.00 B H
+ATOM 900 N ASN B 899 -14.495 -8.699 -36.829 1.00 0.00 B N
+ATOM 901 CA ASN B 899 -15.929 -8.825 -37.134 1.00 0.00 B C
+ATOM 902 C ASN B 899 -16.479 -7.567 -37.843 1.00 0.00 B C
+ATOM 903 O ASN B 899 -17.532 -7.045 -37.467 1.00 0.00 B O
+ATOM 904 CB ASN B 899 -16.744 -9.178 -35.858 1.00 0.00 B C
+ATOM 905 CG ASN B 899 -16.429 -10.546 -35.254 1.00 0.00 B C
+ATOM 906 OD1 ASN B 899 -15.925 -11.445 -35.921 1.00 0.00 B O
+ATOM 907 ND2 ASN B 899 -16.780 -10.744 -33.988 1.00 0.00 B N
+ATOM 908 H ASN B 899 -13.910 -9.460 -37.166 1.00 0.00 B H
+ATOM 909 HA ASN B 899 -16.017 -9.654 -37.839 1.00 0.00 B H
+ATOM 910 HB3 ASN B 899 -17.801 -9.214 -36.126 1.00 0.00 B H
+ATOM 911 HB2 ASN B 899 -16.633 -8.398 -35.106 1.00 0.00 B H
+ATOM 912 HD22 ASN B 899 -16.648 -11.673 -33.567 1.00 0.00 B H
+ATOM 913 HD21 ASN B 899 -17.230 -10.029 -33.432 1.00 0.00 B H
+ATOM 914 N ASN B 900 -15.713 -7.081 -38.830 1.00 0.00 B N
+ATOM 915 CA ASN B 900 -15.968 -5.894 -39.667 1.00 0.00 B C
+ATOM 916 C ASN B 900 -16.013 -4.571 -38.886 1.00 0.00 B C
+ATOM 917 O ASN B 900 -16.641 -3.608 -39.336 1.00 0.00 B O
+ATOM 918 CB ASN B 900 -17.221 -6.101 -40.564 1.00 0.00 B C
+ATOM 919 CG ASN B 900 -16.901 -6.854 -41.849 1.00 0.00 B C
+ATOM 920 OD1 ASN B 900 -17.187 -8.065 -41.948 1.00 0.00 B O
+ATOM 921 ND2 ASN B 900 -16.336 -6.190 -42.830 1.00 0.00 B N
+ATOM 922 H ASN B 900 -14.873 -7.604 -39.056 1.00 0.00 B H
+ATOM 923 HA ASN B 900 -15.089 -5.852 -40.314 1.00 0.00 B H
+ATOM 924 HB3 ASN B 900 -17.625 -5.144 -40.887 1.00 0.00 B H
+ATOM 925 HB2 ASN B 900 -18.032 -6.595 -40.034 1.00 0.00 B H
+ATOM 926 HD22 ASN B 900 -16.095 -6.653 -43.688 1.00 0.00 B H
+ATOM 927 HD21 ASN B 900 -16.048 -5.224 -42.704 1.00 0.00 B H
+ATOM 928 N ARG B 901 -15.351 -4.516 -37.728 1.00 0.00 B N
+ATOM 929 CA ARG B 901 -15.210 -3.294 -36.940 1.00 0.00 B C
+ATOM 930 C ARG B 901 -13.729 -2.963 -36.804 1.00 0.00 B C
+ATOM 931 O ARG B 901 -12.959 -3.847 -36.431 1.00 0.00 B O
+ATOM 932 CB ARG B 901 -15.847 -3.478 -35.553 1.00 0.00 B C
+ATOM 933 CG ARG B 901 -17.373 -3.544 -35.635 1.00 0.00 B C
+ATOM 934 CD ARG B 901 -17.991 -4.082 -34.348 1.00 0.00 B C
+ATOM 935 NE ARG B 901 -19.461 -4.050 -34.398 1.00 0.00 B N
+ATOM 936 CZ ARG B 901 -20.261 -3.008 -34.167 1.00 0.00 B C
+ATOM 937 NH1 ARG B 901 -19.772 -1.843 -33.736 1.00 0.00 B N
+ATOM 938 NH2 ARG B 901 -21.566 -3.150 -34.389 1.00 0.00 B N
+ATOM 939 H ARG B 901 -14.839 -5.329 -37.414 1.00 0.00 B H
+ATOM 940 HA ARG B 901 -15.702 -2.465 -37.444 1.00 0.00 B H
+ATOM 941 HB3 ARG B 901 -15.552 -2.653 -34.899 1.00 0.00 B H
+ATOM 942 HB2 ARG B 901 -15.456 -4.392 -35.102 1.00 0.00 B H
+ATOM 943 HG3 ARG B 901 -17.583 -4.284 -36.409 1.00 0.00 B H
+ATOM 944 HG2 ARG B 901 -17.825 -2.606 -35.965 1.00 0.00 B H
+ATOM 945 HD3 ARG B 901 -17.539 -3.686 -33.434 1.00 0.00 B H
+ATOM 946 HD2 ARG B 901 -17.785 -5.153 -34.371 1.00 0.00 B H
+ATOM 947 HE ARG B 901 -19.854 -4.901 -34.788 1.00 0.00 B H
+ATOM 948 HH12 ARG B 901 -20.360 -1.028 -33.618 1.00 0.00 B H
+ATOM 949 HH11 ARG B 901 -18.779 -1.714 -33.601 1.00 0.00 B H
+ATOM 950 HH22 ARG B 901 -22.210 -2.377 -34.297 1.00 0.00 B H
+ATOM 951 HH21 ARG B 901 -21.953 -4.039 -34.678 1.00 0.00 B H
+ATOM 952 N ALA B 902 -13.397 -1.696 -37.081 1.00 0.00 B N
+ATOM 953 CA ALA B 902 -12.060 -1.102 -36.986 1.00 0.00 B C
+ATOM 954 C ALA B 902 -11.405 -1.354 -35.633 1.00 0.00 B C
+ATOM 955 O ALA B 902 -12.059 -1.152 -34.617 1.00 0.00 B O
+ATOM 956 CB ALA B 902 -12.164 0.417 -37.209 1.00 0.00 B C
+ATOM 957 H ALA B 902 -14.146 -1.051 -37.311 1.00 0.00 B H
+ATOM 958 HA ALA B 902 -11.442 -1.534 -37.776 1.00 0.00 B H
+ATOM 959 HB1 ALA B 902 -11.180 0.889 -37.184 1.00 0.00 B H
+ATOM 960 HB2 ALA B 902 -12.613 0.650 -38.175 1.00 0.00 B H
+ATOM 961 HB3 ALA B 902 -12.760 0.898 -36.433 1.00 0.00 B H
+ATOM 962 N ALA B 903 -10.133 -1.759 -35.639 1.00 0.00 B N
+ATOM 963 CA ALA B 903 -9.356 -2.097 -34.451 1.00 0.00 B C
+ATOM 964 C ALA B 903 -9.328 -0.979 -33.402 1.00 0.00 B C
+ATOM 965 O ALA B 903 -9.384 -1.273 -32.210 1.00 0.00 B O
+ATOM 966 CB ALA B 903 -7.920 -2.458 -34.860 1.00 0.00 B C
+ATOM 967 H ALA B 903 -9.683 -1.933 -36.530 1.00 0.00 B H
+ATOM 968 HA ALA B 903 -9.821 -2.970 -33.991 1.00 0.00 B H
+ATOM 969 HB1 ALA B 903 -7.293 -2.603 -33.981 1.00 0.00 B H
+ATOM 970 HB2 ALA B 903 -7.899 -3.383 -35.434 1.00 0.00 B H
+ATOM 971 HB3 ALA B 903 -7.465 -1.666 -35.461 1.00 0.00 B H
+ATOM 972 N ASP B 904 -9.284 0.285 -33.849 1.00 0.00 B N
+ATOM 973 CA ASP B 904 -9.269 1.442 -32.945 1.00 0.00 B C
+ATOM 974 C ASP B 904 -10.663 1.764 -32.370 1.00 0.00 B C
+ATOM 975 O ASP B 904 -10.721 2.447 -31.344 1.00 0.00 B O
+ATOM 976 CB ASP B 904 -8.512 2.679 -33.502 1.00 0.00 B C
+ATOM 977 CG ASP B 904 -9.011 3.255 -34.819 1.00 0.00 B C
+ATOM 978 OD1 ASP B 904 -10.100 2.847 -35.268 1.00 0.00 B O
+ATOM 979 OD2 ASP B 904 -8.262 4.119 -35.334 1.00 0.00 B O
+ATOM 980 H ASP B 904 -9.293 0.492 -34.841 1.00 0.00 B H
+ATOM 981 HA ASP B 904 -8.673 1.139 -32.087 1.00 0.00 B H
+ATOM 982 HB3 ASP B 904 -7.479 2.381 -33.689 1.00 0.00 B H
+ATOM 983 HB2 ASP B 904 -8.486 3.487 -32.777 1.00 0.00 B H
+ATOM 984 N ALA B 905 -11.733 1.216 -32.966 1.00 0.00 B N
+ATOM 985 CA ALA B 905 -13.103 1.325 -32.465 1.00 0.00 B C
+ATOM 986 C ALA B 905 -13.505 0.178 -31.521 1.00 0.00 B C
+ATOM 987 O ALA B 905 -14.679 0.117 -31.138 1.00 0.00 B O
+ATOM 988 CB ALA B 905 -14.075 1.406 -33.652 1.00 0.00 B C
+ATOM 989 H ALA B 905 -11.587 0.642 -33.789 1.00 0.00 B H
+ATOM 990 HA ALA B 905 -13.206 2.255 -31.900 1.00 0.00 B H
+ATOM 991 HB1 ALA B 905 -15.099 1.545 -33.299 1.00 0.00 B H
+ATOM 992 HB2 ALA B 905 -13.834 2.255 -34.294 1.00 0.00 B H
+ATOM 993 HB3 ALA B 905 -14.042 0.499 -34.256 1.00 0.00 B H
+ATOM 994 N LEU B 906 -12.563 -0.708 -31.168 1.00 0.00 B N
+ATOM 995 CA LEU B 906 -12.778 -1.802 -30.218 1.00 0.00 B C
+ATOM 996 C LEU B 906 -12.253 -1.373 -28.841 1.00 0.00 B C
+ATOM 997 O LEU B 906 -11.105 -0.947 -28.730 1.00 0.00 B O
+ATOM 998 CB LEU B 906 -12.068 -3.095 -30.704 1.00 0.00 B C
+ATOM 999 CG LEU B 906 -12.510 -3.614 -32.090 1.00 0.00 B C
+ATOM 1000 CD1 LEU B 906 -11.643 -4.785 -32.568 1.00 0.00 B C
+ATOM 1001 CD2 LEU B 906 -13.994 -4.001 -32.148 1.00 0.00 B C
+ATOM 1002 H LEU B 906 -11.615 -0.572 -31.490 1.00 0.00 B H
+ATOM 1003 HA LEU B 906 -13.842 -2.007 -30.133 1.00 0.00 B H
+ATOM 1004 HB3 LEU B 906 -12.208 -3.881 -29.959 1.00 0.00 B H
+ATOM 1005 HB2 LEU B 906 -10.992 -2.908 -30.727 1.00 0.00 B H
+ATOM 1006 HG LEU B 906 -12.345 -2.807 -32.805 1.00 0.00 B H
+ATOM 1007 HD11 LEU B 906 -11.869 -5.026 -33.609 1.00 0.00 B H
+ATOM 1008 HD12 LEU B 906 -10.584 -4.535 -32.518 1.00 0.00 B H
+ATOM 1009 HD13 LEU B 906 -11.811 -5.674 -31.964 1.00 0.00 B H
+ATOM 1010 HD21 LEU B 906 -14.187 -4.554 -33.070 1.00 0.00 B H
+ATOM 1011 HD22 LEU B 906 -14.281 -4.630 -31.301 1.00 0.00 B H
+ATOM 1012 HD23 LEU B 906 -14.636 -3.116 -32.166 1.00 0.00 B H
+ATOM 1013 N ASN B 907 -13.113 -1.487 -27.826 1.00 0.00 B N
+ATOM 1014 CA ASN B 907 -12.741 -1.424 -26.408 1.00 0.00 B C
+ATOM 1015 C ASN B 907 -12.688 -2.859 -25.833 1.00 0.00 B C
+ATOM 1016 O ASN B 907 -13.243 -3.801 -26.427 1.00 0.00 B O
+ATOM 1017 CB ASN B 907 -13.728 -0.508 -25.617 1.00 0.00 B C
+ATOM 1018 CG ASN B 907 -15.190 -0.988 -25.495 1.00 0.00 B C
+ATOM 1019 OD1 ASN B 907 -15.481 -2.143 -25.158 1.00 0.00 B O
+ATOM 1020 ND2 ASN B 907 -16.148 -0.102 -25.723 1.00 0.00 B N
+ATOM 1021 H ASN B 907 -14.041 -1.826 -28.021 1.00 0.00 B H
+ATOM 1022 HA ASN B 907 -11.725 -0.999 -26.301 1.00 0.00 B H
+ATOM 1023 HB3 ASN B 907 -13.712 0.497 -26.039 1.00 0.00 B H
+ATOM 1024 HB2 ASN B 907 -13.354 -0.400 -24.597 1.00 0.00 B H
+ATOM 1025 HD22 ASN B 907 -17.114 -0.382 -25.658 1.00 0.00 B H
+ATOM 1026 HD21 ASN B 907 -15.921 0.835 -26.022 1.00 0.00 B H
+ATOM 1027 N SER B 908 -12.091 -2.984 -24.640 1.00 0.00 B N
+ATOM 1028 CA SER B 908 -11.968 -4.245 -23.904 1.00 0.00 B C
+ATOM 1029 C SER B 908 -13.270 -5.059 -23.707 1.00 0.00 B C
+ATOM 1030 O SER B 908 -13.221 -6.291 -23.758 1.00 0.00 B O
+ATOM 1031 CB SER B 908 -11.292 -3.976 -22.551 1.00 0.00 B C
+ATOM 1032 OG SER B 908 -9.880 -4.044 -22.674 1.00 0.00 B O
+ATOM 1033 H SER B 908 -11.556 -2.210 -24.267 1.00 0.00 B H
+ATOM 1034 HA SER B 908 -11.300 -4.890 -24.481 1.00 0.00 B H
+ATOM 1035 HB3 SER B 908 -11.563 -4.749 -21.834 1.00 0.00 B H
+ATOM 1036 HB2 SER B 908 -11.617 -3.025 -22.129 1.00 0.00 B H
+ATOM 1037 HG SER B 908 -9.553 -3.393 -23.343 1.00 0.00 B H
+ATOM 1038 N SER B 909 -14.420 -4.400 -23.479 1.00 0.00 B N
+ATOM 1039 CA SER B 909 -15.715 -5.096 -23.345 1.00 0.00 B C
+ATOM 1040 C SER B 909 -16.113 -5.814 -24.651 1.00 0.00 B C
+ATOM 1041 O SER B 909 -16.506 -6.987 -24.616 1.00 0.00 B O
+ATOM 1042 CB SER B 909 -16.836 -4.121 -22.913 1.00 0.00 B C
+ATOM 1043 OG SER B 909 -16.453 -3.329 -21.800 1.00 0.00 B O
+ATOM 1044 H SER B 909 -14.440 -3.390 -23.499 1.00 0.00 B H
+ATOM 1045 HA SER B 909 -15.614 -5.860 -22.576 1.00 0.00 B H
+ATOM 1046 HB3 SER B 909 -17.735 -4.680 -22.648 1.00 0.00 B H
+ATOM 1047 HB2 SER B 909 -17.125 -3.466 -23.735 1.00 0.00 B H
+ATOM 1048 HG SER B 909 -17.268 -3.024 -21.385 1.00 0.00 B H
+ATOM 1049 N MET B 910 -15.953 -5.107 -25.781 1.00 0.00 B N
+ATOM 1050 CA MET B 910 -16.214 -5.649 -27.124 1.00 0.00 B C
+ATOM 1051 C MET B 910 -15.265 -6.799 -27.492 1.00 0.00 B C
+ATOM 1052 O MET B 910 -15.715 -7.790 -28.062 1.00 0.00 B O
+ATOM 1053 CB MET B 910 -16.117 -4.528 -28.177 1.00 0.00 B C
+ATOM 1054 CG MET B 910 -17.127 -3.391 -27.992 1.00 0.00 B C
+ATOM 1055 SD MET B 910 -16.745 -1.930 -28.998 1.00 0.00 B S
+ATOM 1056 CE MET B 910 -16.987 -2.610 -30.658 1.00 0.00 B C
+ATOM 1057 H MET B 910 -15.545 -4.178 -25.724 1.00 0.00 B H
+ATOM 1058 HA MET B 910 -17.226 -6.058 -27.136 1.00 0.00 B H
+ATOM 1059 HB3 MET B 910 -16.278 -4.970 -29.160 1.00 0.00 B H
+ATOM 1060 HB2 MET B 910 -15.107 -4.118 -28.179 1.00 0.00 B H
+ATOM 1061 HG3 MET B 910 -17.144 -3.069 -26.949 1.00 0.00 B H
+ATOM 1062 HG2 MET B 910 -18.130 -3.742 -28.234 1.00 0.00 B H
+ATOM 1063 HE1 MET B 910 -16.685 -1.875 -31.404 1.00 0.00 B H
+ATOM 1064 HE2 MET B 910 -16.380 -3.503 -30.795 1.00 0.00 B H
+ATOM 1065 HE3 MET B 910 -18.029 -2.882 -30.823 1.00 0.00 B H
+ATOM 1066 N LEU B 911 -13.981 -6.666 -27.126 1.00 0.00 B N
+ATOM 1067 CA LEU B 911 -12.977 -7.720 -27.319 1.00 0.00 B C
+ATOM 1068 C LEU B 911 -13.347 -9.000 -26.554 1.00 0.00 B C
+ATOM 1069 O LEU B 911 -13.329 -10.072 -27.155 1.00 0.00 B O
+ATOM 1070 CB LEU B 911 -11.554 -7.262 -26.907 1.00 0.00 B C
+ATOM 1071 CG LEU B 911 -10.922 -6.157 -27.777 1.00 0.00 B C
+ATOM 1072 CD1 LEU B 911 -9.581 -5.710 -27.172 1.00 0.00 B C
+ATOM 1073 CD2 LEU B 911 -10.724 -6.591 -29.238 1.00 0.00 B C
+ATOM 1074 H LEU B 911 -13.689 -5.808 -26.680 1.00 0.00 B H
+ATOM 1075 HA LEU B 911 -12.962 -7.968 -28.380 1.00 0.00 B H
+ATOM 1076 HB3 LEU B 911 -10.884 -8.128 -26.925 1.00 0.00 B H
+ATOM 1077 HB2 LEU B 911 -11.578 -6.928 -25.867 1.00 0.00 B H
+ATOM 1078 HG LEU B 911 -11.590 -5.293 -27.769 1.00 0.00 B H
+ATOM 1079 HD11 LEU B 911 -9.180 -4.836 -27.689 1.00 0.00 B H
+ATOM 1080 HD12 LEU B 911 -9.700 -5.439 -26.123 1.00 0.00 B H
+ATOM 1081 HD13 LEU B 911 -8.837 -6.504 -27.232 1.00 0.00 B H
+ATOM 1082 HD21 LEU B 911 -10.179 -5.822 -29.794 1.00 0.00 B H
+ATOM 1083 HD22 LEU B 911 -10.145 -7.552 -29.323 1.00 0.00 B H
+ATOM 1084 HD23 LEU B 911 -11.687 -6.730 -29.732 1.00 0.00 B H
+ATOM 1085 N LYS B 912 -13.708 -8.879 -25.267 1.00 0.00 B N
+ATOM 1086 CA LYS B 912 -14.167 -10.022 -24.464 1.00 0.00 B C
+ATOM 1087 C LYS B 912 -15.404 -10.706 -25.075 1.00 0.00 B C
+ATOM 1088 O LYS B 912 -15.449 -11.931 -25.115 1.00 0.00 B O
+ATOM 1089 CB LYS B 912 -14.522 -9.606 -23.025 1.00 0.00 B C
+ATOM 1090 CG LYS B 912 -13.358 -9.107 -22.160 1.00 0.00 B C
+ATOM 1091 CD LYS B 912 -13.917 -8.511 -20.860 1.00 0.00 B C
+ATOM 1092 CE LYS B 912 -12.846 -7.939 -19.929 1.00 0.00 B C
+ATOM 1093 NZ LYS B 912 -13.481 -7.281 -18.764 1.00 0.00 B N
+ATOM 1094 H LYS B 912 -13.672 -7.975 -24.821 1.00 0.00 B H
+ATOM 1095 HA LYS B 912 -13.345 -10.740 -24.432 1.00 0.00 B H
+ATOM 1096 HB3 LYS B 912 -14.960 -10.467 -22.509 1.00 0.00 B H
+ATOM 1097 HB2 LYS B 912 -15.310 -8.850 -23.068 1.00 0.00 B H
+ATOM 1098 HG3 LYS B 912 -12.767 -8.367 -22.697 1.00 0.00 B H
+ATOM 1099 HG2 LYS B 912 -12.680 -9.932 -21.939 1.00 0.00 B H
+ATOM 1100 HD3 LYS B 912 -14.472 -9.294 -20.341 1.00 0.00 B H
+ATOM 1101 HD2 LYS B 912 -14.640 -7.731 -21.108 1.00 0.00 B H
+ATOM 1102 HE3 LYS B 912 -12.235 -7.203 -20.455 1.00 0.00 B H
+ATOM 1103 HE2 LYS B 912 -12.179 -8.733 -19.593 1.00 0.00 B H
+ATOM 1104 HZ1 LYS B 912 -14.212 -7.872 -18.355 1.00 0.00 B H
+ATOM 1105 HZ2 LYS B 912 -12.805 -7.066 -18.049 1.00 0.00 B H
+ATOM 1106 HZ3 LYS B 912 -13.903 -6.403 -19.085 1.00 0.00 B H
+ATOM 1107 N ASP B 913 -16.363 -9.898 -25.542 1.00 0.00 B N
+ATOM 1108 CA ASP B 913 -17.607 -10.363 -26.162 1.00 0.00 B C
+ATOM 1109 C ASP B 913 -17.291 -11.187 -27.418 1.00 0.00 B C
+ATOM 1110 O ASP B 913 -17.593 -12.380 -27.461 1.00 0.00 B O
+ATOM 1111 CB ASP B 913 -18.564 -9.203 -26.489 1.00 0.00 B C
+ATOM 1112 CG ASP B 913 -20.026 -9.651 -26.553 1.00 0.00 B C
+ATOM 1113 OD1 ASP B 913 -20.658 -9.597 -25.473 1.00 0.00 B O
+ATOM 1114 OD2 ASP B 913 -20.486 -9.991 -27.661 1.00 0.00 B O
+ATOM 1115 H ASP B 913 -16.231 -8.900 -25.468 1.00 0.00 B H
+ATOM 1116 HA ASP B 913 -18.117 -11.019 -25.451 1.00 0.00 B H
+ATOM 1117 HB3 ASP B 913 -18.316 -8.722 -27.435 1.00 0.00 B H
+ATOM 1118 HB2 ASP B 913 -18.489 -8.413 -25.742 1.00 0.00 B H
+ATOM 1119 N PHE B 914 -16.570 -10.584 -28.376 1.00 0.00 B N
+ATOM 1120 CA PHE B 914 -16.192 -11.212 -29.650 1.00 0.00 B C
+ATOM 1121 C PHE B 914 -15.343 -12.481 -29.478 1.00 0.00 B C
+ATOM 1122 O PHE B 914 -15.626 -13.488 -30.136 1.00 0.00 B O
+ATOM 1123 CB PHE B 914 -15.454 -10.214 -30.571 1.00 0.00 B C
+ATOM 1124 CG PHE B 914 -16.235 -9.018 -31.069 1.00 0.00 B C
+ATOM 1125 CD1 PHE B 914 -17.636 -8.961 -30.986 1.00 0.00 B C
+ATOM 1126 CD2 PHE B 914 -15.539 -7.988 -31.720 1.00 0.00 B C
+ATOM 1127 CE1 PHE B 914 -18.319 -7.855 -31.485 1.00 0.00 B C
+ATOM 1128 CE2 PHE B 914 -16.235 -6.897 -32.226 1.00 0.00 B C
+ATOM 1129 CZ PHE B 914 -17.620 -6.822 -32.089 1.00 0.00 B C
+ATOM 1130 H PHE B 914 -16.316 -9.611 -28.250 1.00 0.00 B H
+ATOM 1131 HA PHE B 914 -17.108 -11.540 -30.141 1.00 0.00 B H
+ATOM 1132 HB3 PHE B 914 -15.080 -10.756 -31.442 1.00 0.00 B H
+ATOM 1133 HB2 PHE B 914 -14.568 -9.850 -30.046 1.00 0.00 B H
+ATOM 1134 HD1 PHE B 914 -18.207 -9.744 -30.512 1.00 0.00 B H
+ATOM 1135 HD2 PHE B 914 -14.466 -8.032 -31.830 1.00 0.00 B H
+ATOM 1136 HE1 PHE B 914 -19.396 -7.804 -31.390 1.00 0.00 B H
+ATOM 1137 HE2 PHE B 914 -15.698 -6.109 -32.737 1.00 0.00 B H
+ATOM 1138 HZ PHE B 914 -18.160 -5.956 -32.445 1.00 0.00 B H
+ATOM 1139 N LEU B 915 -14.323 -12.424 -28.607 1.00 0.00 B N
+ATOM 1140 CA LEU B 915 -13.442 -13.568 -28.353 1.00 0.00 B C
+ATOM 1141 C LEU B 915 -14.169 -14.738 -27.665 1.00 0.00 B C
+ATOM 1142 O LEU B 915 -13.718 -15.872 -27.810 1.00 0.00 B O
+ATOM 1143 CB LEU B 915 -12.208 -13.096 -27.556 1.00 0.00 B C
+ATOM 1144 CG LEU B 915 -11.235 -12.158 -28.329 1.00 0.00 B C
+ATOM 1145 CD1 LEU B 915 -10.115 -11.662 -27.398 1.00 0.00 B C
+ATOM 1146 CD2 LEU B 915 -10.649 -12.798 -29.598 1.00 0.00 B C
+ATOM 1147 H LEU B 915 -14.169 -11.586 -28.052 1.00 0.00 B H
+ATOM 1148 HA LEU B 915 -13.099 -13.939 -29.321 1.00 0.00 B H
+ATOM 1149 HB3 LEU B 915 -11.660 -13.969 -27.213 1.00 0.00 B H
+ATOM 1150 HB2 LEU B 915 -12.556 -12.596 -26.650 1.00 0.00 B H
+ATOM 1151 HG LEU B 915 -11.795 -11.283 -28.658 1.00 0.00 B H
+ATOM 1152 HD11 LEU B 915 -9.473 -10.936 -27.894 1.00 0.00 B H
+ATOM 1153 HD12 LEU B 915 -10.536 -11.182 -26.512 1.00 0.00 B H
+ATOM 1154 HD13 LEU B 915 -9.490 -12.496 -27.069 1.00 0.00 B H
+ATOM 1155 HD21 LEU B 915 -9.911 -12.135 -30.049 1.00 0.00 B H
+ATOM 1156 HD22 LEU B 915 -10.167 -13.748 -29.373 1.00 0.00 B H
+ATOM 1157 HD23 LEU B 915 -11.431 -12.961 -30.341 1.00 0.00 B H
+ATOM 1158 N SER B 916 -15.282 -14.478 -26.961 1.00 0.00 B N
+ATOM 1159 CA SER B 916 -16.101 -15.530 -26.341 1.00 0.00 B C
+ATOM 1160 C SER B 916 -16.924 -16.360 -27.352 1.00 0.00 B C
+ATOM 1161 O SER B 916 -17.270 -17.505 -27.056 1.00 0.00 B O
+ATOM 1162 CB SER B 916 -16.946 -14.944 -25.190 1.00 0.00 B C
+ATOM 1163 OG SER B 916 -18.131 -14.288 -25.607 1.00 0.00 B O
+ATOM 1164 H SER B 916 -15.599 -13.527 -26.823 1.00 0.00 B H
+ATOM 1165 HA SER B 916 -15.415 -16.220 -25.851 1.00 0.00 B H
+ATOM 1166 HB3 SER B 916 -16.341 -14.282 -24.571 1.00 0.00 B H
+ATOM 1167 HB2 SER B 916 -17.251 -15.752 -24.525 1.00 0.00 B H
+ATOM 1168 HG SER B 916 -17.917 -13.562 -26.215 1.00 0.00 B H
+ATOM 1169 N GLN B 917 -17.176 -15.804 -28.543 1.00 0.00 B N
+ATOM 1170 CA GLN B 917 -18.064 -16.399 -29.560 1.00 0.00 B C
+ATOM 1171 C GLN B 917 -17.422 -17.636 -30.224 1.00 0.00 B C
+ATOM 1172 O GLN B 917 -16.191 -17.696 -30.301 1.00 0.00 B O
+ATOM 1173 CB GLN B 917 -18.354 -15.338 -30.645 1.00 0.00 B C
+ATOM 1174 CG GLN B 917 -19.098 -14.078 -30.149 1.00 0.00 B C
+ATOM 1175 CD GLN B 917 -20.599 -14.296 -29.936 1.00 0.00 B C
+ATOM 1176 OE1 GLN B 917 -21.142 -15.353 -30.251 1.00 0.00 B O
+ATOM 1177 NE2 GLN B 917 -21.297 -13.287 -29.431 1.00 0.00 B N
+ATOM 1178 H GLN B 917 -16.755 -14.909 -28.749 1.00 0.00 B H
+ATOM 1179 HA GLN B 917 -18.992 -16.683 -29.062 1.00 0.00 B H
+ATOM 1180 HB3 GLN B 917 -18.910 -15.782 -31.476 1.00 0.00 B H
+ATOM 1181 HB2 GLN B 917 -17.403 -15.033 -31.072 1.00 0.00 B H
+ATOM 1182 HG3 GLN B 917 -18.981 -13.275 -30.878 1.00 0.00 B H
+ATOM 1183 HG2 GLN B 917 -18.664 -13.714 -29.221 1.00 0.00 B H
+ATOM 1184 HE22 GLN B 917 -22.281 -13.416 -29.274 1.00 0.00 B H
+ATOM 1185 HE21 GLN B 917 -20.859 -12.424 -29.116 1.00 0.00 B H
+ATOM 1186 N PRO B 918 -18.231 -18.593 -30.732 1.00 0.00 B N
+ATOM 1187 CA PRO B 918 -17.704 -19.785 -31.431 1.00 0.00 B C
+ATOM 1188 C PRO B 918 -17.161 -19.555 -32.852 1.00 0.00 B C
+ATOM 1189 O PRO B 918 -16.522 -20.467 -33.376 1.00 0.00 B O
+ATOM 1190 CB PRO B 918 -18.887 -20.754 -31.427 1.00 0.00 B C
+ATOM 1191 CG PRO B 918 -20.111 -19.857 -31.422 1.00 0.00 B C
+ATOM 1192 CD PRO B 918 -19.684 -18.684 -30.552 1.00 0.00 B C
+ATOM 1193 HA PRO B 918 -16.893 -20.225 -30.851 1.00 0.00 B H
+ATOM 1194 HB3 PRO B 918 -18.850 -21.342 -30.511 1.00 0.00 B H
+ATOM 1195 HB2 PRO B 918 -18.884 -21.438 -32.279 1.00 0.00 B H
+ATOM 1196 HG3 PRO B 918 -21.008 -20.356 -31.057 1.00 0.00 B H
+ATOM 1197 HG2 PRO B 918 -20.292 -19.503 -32.439 1.00 0.00 B H
+ATOM 1198 HD2 PRO B 918 -20.190 -17.769 -30.863 1.00 0.00 B H
+ATOM 1199 HD3 PRO B 918 -19.910 -18.897 -29.502 1.00 0.00 B H
+ATOM 1200 N SER B 919 -17.388 -18.365 -33.430 1.00 0.00 B N
+ATOM 1201 CA SER B 919 -16.801 -17.952 -34.699 1.00 0.00 B C
+ATOM 1202 C SER B 919 -16.321 -16.496 -34.627 1.00 0.00 B C
+ATOM 1203 O SER B 919 -16.840 -15.687 -33.854 1.00 0.00 B O
+ATOM 1204 CB SER B 919 -17.796 -18.232 -35.845 1.00 0.00 B C
+ATOM 1205 OG SER B 919 -18.882 -17.314 -35.858 1.00 0.00 B O
+ATOM 1206 H SER B 919 -17.958 -17.667 -32.978 1.00 0.00 B H
+ATOM 1207 HA SER B 919 -15.914 -18.561 -34.868 1.00 0.00 B H
+ATOM 1208 HB3 SER B 919 -18.172 -19.253 -35.793 1.00 0.00 B H
+ATOM 1209 HB2 SER B 919 -17.270 -18.153 -36.796 1.00 0.00 B H
+ATOM 1210 HG SER B 919 -18.606 -16.541 -36.353 1.00 0.00 B H
+ATOM 1211 N LEU B 920 -15.295 -16.198 -35.418 1.00 0.00 B N
+ATOM 1212 CA LEU B 920 -14.514 -14.973 -35.334 1.00 0.00 B C
+ATOM 1213 C LEU B 920 -13.968 -14.658 -36.740 1.00 0.00 B C
+ATOM 1214 O LEU B 920 -13.354 -15.535 -37.364 1.00 0.00 B O
+ATOM 1215 CB LEU B 920 -13.383 -15.210 -34.304 1.00 0.00 B C
+ATOM 1216 CG LEU B 920 -12.502 -14.008 -33.937 1.00 0.00 B C
+ATOM 1217 CD1 LEU B 920 -13.285 -12.939 -33.160 1.00 0.00 B C
+ATOM 1218 CD2 LEU B 920 -11.320 -14.499 -33.090 1.00 0.00 B C
+ATOM 1219 H LEU B 920 -14.922 -16.930 -36.023 1.00 0.00 B H
+ATOM 1220 HA LEU B 920 -15.155 -14.154 -35.016 1.00 0.00 B H
+ATOM 1221 HB3 LEU B 920 -12.740 -16.000 -34.699 1.00 0.00 B H
+ATOM 1222 HB2 LEU B 920 -13.811 -15.616 -33.387 1.00 0.00 B H
+ATOM 1223 HG LEU B 920 -12.097 -13.552 -34.843 1.00 0.00 B H
+ATOM 1224 HD11 LEU B 920 -12.626 -12.141 -32.811 1.00 0.00 B H
+ATOM 1225 HD12 LEU B 920 -14.057 -12.486 -33.780 1.00 0.00 B H
+ATOM 1226 HD13 LEU B 920 -13.764 -13.380 -32.284 1.00 0.00 B H
+ATOM 1227 HD21 LEU B 920 -10.757 -13.653 -32.690 1.00 0.00 B H
+ATOM 1228 HD22 LEU B 920 -11.667 -15.096 -32.243 1.00 0.00 B H
+ATOM 1229 HD23 LEU B 920 -10.637 -15.113 -33.679 1.00 0.00 B H
+ATOM 1230 N GLY B 921 -14.160 -13.416 -37.204 1.00 0.00 B N
+ATOM 1231 CA GLY B 921 -13.596 -12.927 -38.457 1.00 0.00 B C
+ATOM 1232 C GLY B 921 -12.534 -11.896 -38.083 1.00 0.00 B C
+ATOM 1233 O GLY B 921 -12.784 -11.030 -37.240 1.00 0.00 B O
+ATOM 1234 H GLY B 921 -14.624 -12.710 -36.636 1.00 0.00 B H
+ATOM 1235 HA3 GLY B 921 -14.387 -12.449 -39.037 1.00 0.00 B H
+ATOM 1236 HA2 GLY B 921 -13.172 -13.719 -39.082 1.00 0.00 B H
+ATOM 1237 N LEU B 922 -11.354 -11.995 -38.707 1.00 0.00 B N
+ATOM 1238 CA LEU B 922 -10.257 -11.045 -38.554 1.00 0.00 B C
+ATOM 1239 C LEU B 922 -9.827 -10.571 -39.947 1.00 0.00 B C
+ATOM 1240 O LEU B 922 -9.620 -11.407 -40.837 1.00 0.00 B O
+ATOM 1241 CB LEU B 922 -9.029 -11.716 -37.873 1.00 0.00 B C
+ATOM 1242 CG LEU B 922 -9.261 -12.399 -36.503 1.00 0.00 B C
+ATOM 1243 CD1 LEU B 922 -8.009 -13.169 -36.054 1.00 0.00 B C
+ATOM 1244 CD2 LEU B 922 -9.697 -11.402 -35.421 1.00 0.00 B C
+ATOM 1245 H LEU B 922 -11.231 -12.682 -39.442 1.00 0.00 B H
+ATOM 1246 HA LEU B 922 -10.571 -10.179 -37.970 1.00 0.00 B H
+ATOM 1247 HB3 LEU B 922 -8.238 -10.965 -37.755 1.00 0.00 B H
+ATOM 1248 HB2 LEU B 922 -8.615 -12.458 -38.560 1.00 0.00 B H
+ATOM 1249 HG LEU B 922 -10.063 -13.130 -36.626 1.00 0.00 B H
+ATOM 1250 HD11 LEU B 922 -8.201 -13.717 -35.134 1.00 0.00 B H
+ATOM 1251 HD12 LEU B 922 -7.711 -13.887 -36.810 1.00 0.00 B H
+ATOM 1252 HD13 LEU B 922 -7.168 -12.498 -35.880 1.00 0.00 B H
+ATOM 1253 HD21 LEU B 922 -9.951 -11.920 -34.498 1.00 0.00 B H
+ATOM 1254 HD22 LEU B 922 -8.906 -10.685 -35.206 1.00 0.00 B H
+ATOM 1255 HD23 LEU B 922 -10.578 -10.851 -35.740 1.00 0.00 B H
+ATOM 1256 N LEU B 923 -9.611 -9.257 -40.080 1.00 0.00 B N
+ATOM 1257 CA LEU B 923 -8.851 -8.651 -41.171 1.00 0.00 B C
+ATOM 1258 C LEU B 923 -7.479 -8.309 -40.578 1.00 0.00 B C
+ATOM 1259 O LEU B 923 -7.419 -7.566 -39.591 1.00 0.00 B O
+ATOM 1260 CB LEU B 923 -9.565 -7.379 -41.694 1.00 0.00 B C
+ATOM 1261 CG LEU B 923 -8.933 -6.749 -42.957 1.00 0.00 B C
+ATOM 1262 CD1 LEU B 923 -9.143 -7.630 -44.197 1.00 0.00 B C
+ATOM 1263 CD2 LEU B 923 -9.495 -5.340 -43.214 1.00 0.00 B C
+ATOM 1264 H LEU B 923 -9.747 -8.655 -39.274 1.00 0.00 B H
+ATOM 1265 HA LEU B 923 -8.718 -9.359 -41.989 1.00 0.00 B H
+ATOM 1266 HB3 LEU B 923 -9.560 -6.630 -40.902 1.00 0.00 B H
+ATOM 1267 HB2 LEU B 923 -10.614 -7.595 -41.894 1.00 0.00 B H
+ATOM 1268 HG LEU B 923 -7.859 -6.637 -42.796 1.00 0.00 B H
+ATOM 1269 HD11 LEU B 923 -8.850 -7.108 -45.111 1.00 0.00 B H
+ATOM 1270 HD12 LEU B 923 -8.541 -8.533 -44.129 1.00 0.00 B H
+ATOM 1271 HD13 LEU B 923 -10.191 -7.917 -44.304 1.00 0.00 B H
+ATOM 1272 HD21 LEU B 923 -9.123 -4.925 -44.153 1.00 0.00 B H
+ATOM 1273 HD22 LEU B 923 -10.587 -5.346 -43.264 1.00 0.00 B H
+ATOM 1274 HD23 LEU B 923 -9.206 -4.653 -42.417 1.00 0.00 B H
+ATOM 1275 N VAL B 924 -6.405 -8.867 -41.144 1.00 0.00 B N
+ATOM 1276 CA VAL B 924 -5.054 -8.688 -40.624 1.00 0.00 B C
+ATOM 1277 C VAL B 924 -4.136 -8.215 -41.751 1.00 0.00 B C
+ATOM 1278 O VAL B 924 -4.437 -8.401 -42.932 1.00 0.00 B O
+ATOM 1279 CB VAL B 924 -4.493 -9.997 -39.990 1.00 0.00 B C
+ATOM 1280 CG1 VAL B 924 -5.459 -10.571 -38.941 1.00 0.00 B C
+ATOM 1281 CG2 VAL B 924 -4.059 -11.092 -40.976 1.00 0.00 B C
+ATOM 1282 H VAL B 924 -6.467 -9.432 -41.987 1.00 0.00 B H
+ATOM 1283 HA VAL B 924 -5.049 -7.901 -39.869 1.00 0.00 B H
+ATOM 1284 HB VAL B 924 -3.591 -9.721 -39.441 1.00 0.00 B H
+ATOM 1285 HG11 VAL B 924 -4.997 -11.399 -38.410 1.00 0.00 B H
+ATOM 1286 HG12 VAL B 924 -5.732 -9.814 -38.204 1.00 0.00 B H
+ATOM 1287 HG13 VAL B 924 -6.369 -10.947 -39.407 1.00 0.00 B H
+ATOM 1288 HG21 VAL B 924 -3.707 -11.974 -40.438 1.00 0.00 B H
+ATOM 1289 HG22 VAL B 924 -4.874 -11.397 -41.638 1.00 0.00 B H
+ATOM 1290 HG23 VAL B 924 -3.226 -10.753 -41.591 1.00 0.00 B H
+ATOM 1291 N ARG B 925 -3.019 -7.604 -41.355 1.00 0.00 B N
+ATOM 1292 CA ARG B 925 -1.963 -7.141 -42.239 1.00 0.00 B C
+ATOM 1293 C ARG B 925 -0.647 -7.778 -41.776 1.00 0.00 B C
+ATOM 1294 O ARG B 925 -0.189 -7.492 -40.665 1.00 0.00 B O
+ATOM 1295 CB ARG B 925 -1.945 -5.601 -42.225 1.00 0.00 B C
+ATOM 1296 CG ARG B 925 -1.050 -4.938 -43.285 1.00 0.00 B C
+ATOM 1297 CD ARG B 925 -1.476 -3.477 -43.523 1.00 0.00 B C
+ATOM 1298 NE ARG B 925 -1.335 -2.636 -42.308 1.00 0.00 B N
+ATOM 1299 CZ ARG B 925 -2.019 -1.518 -42.016 1.00 0.00 B C
+ATOM 1300 NH1 ARG B 925 -2.899 -1.011 -42.880 1.00 0.00 B N
+ATOM 1301 NH2 ARG B 925 -1.804 -0.904 -40.857 1.00 0.00 B N
+ATOM 1302 H ARG B 925 -2.815 -7.516 -40.361 1.00 0.00 B H
+ATOM 1303 HA ARG B 925 -2.161 -7.476 -43.252 1.00 0.00 B H
+ATOM 1304 HB3 ARG B 925 -1.693 -5.232 -41.228 1.00 0.00 B H
+ATOM 1305 HB2 ARG B 925 -2.967 -5.275 -42.416 1.00 0.00 B H
+ATOM 1306 HG3 ARG B 925 -1.137 -5.484 -44.231 1.00 0.00 B H
+ATOM 1307 HG2 ARG B 925 -0.004 -5.015 -42.980 1.00 0.00 B H
+ATOM 1308 HD3 ARG B 925 -2.526 -3.492 -43.802 1.00 0.00 B H
+ATOM 1309 HD2 ARG B 925 -0.959 -3.061 -44.388 1.00 0.00 B H
+ATOM 1310 HE ARG B 925 -0.815 -3.066 -41.539 1.00 0.00 B H
+ATOM 1311 HH12 ARG B 925 -3.471 -0.224 -42.601 1.00 0.00 B H
+ATOM 1312 HH11 ARG B 925 -3.156 -1.520 -43.722 1.00 0.00 B H
+ATOM 1313 HH22 ARG B 925 -2.373 -0.175 -40.438 1.00 0.00 B H
+ATOM 1314 HH21 ARG B 925 -1.349 -1.486 -40.073 1.00 0.00 B H
+ATOM 1315 N THR B 926 -0.090 -8.636 -42.636 1.00 0.00 B N
+ATOM 1316 CA THR B 926 1.088 -9.461 -42.363 1.00 0.00 B C
+ATOM 1317 C THR B 926 2.275 -8.949 -43.205 1.00 0.00 B C
+ATOM 1318 O THR B 926 2.069 -8.465 -44.325 1.00 0.00 B O
+ATOM 1319 CB THR B 926 0.818 -10.939 -42.798 1.00 0.00 B C
+ATOM 1320 OG1 THR B 926 -0.387 -11.423 -42.209 1.00 0.00 B O
+ATOM 1321 CG2 THR B 926 1.915 -11.973 -42.442 1.00 0.00 B C
+ATOM 1322 H THR B 926 -0.503 -8.772 -43.551 1.00 0.00 B H
+ATOM 1323 HA THR B 926 1.342 -9.426 -41.306 1.00 0.00 B H
+ATOM 1324 HB THR B 926 0.690 -10.940 -43.881 1.00 0.00 B H
+ATOM 1325 HG1 THR B 926 -0.231 -11.465 -41.241 1.00 0.00 B H
+ATOM 1326 HG21 THR B 926 1.612 -12.975 -42.755 1.00 0.00 B H
+ATOM 1327 HG22 THR B 926 2.864 -11.739 -42.922 1.00 0.00 B H
+ATOM 1328 HG23 THR B 926 2.107 -12.010 -41.362 1.00 0.00 B H
+ATOM 1329 N TYR B 927 3.503 -9.097 -42.694 1.00 0.00 B N
+ATOM 1330 CA TYR B 927 4.745 -9.029 -43.479 1.00 0.00 B C
+ATOM 1331 C TYR B 927 5.141 -10.486 -43.808 1.00 0.00 B C
+ATOM 1332 O TYR B 927 5.458 -11.232 -42.887 1.00 0.00 B O
+ATOM 1333 CB TYR B 927 5.862 -8.330 -42.660 1.00 0.00 B C
+ATOM 1334 CG TYR B 927 6.900 -7.592 -43.500 1.00 0.00 B C
+ATOM 1335 CD1 TYR B 927 6.729 -6.220 -43.784 1.00 0.00 B C
+ATOM 1336 CD2 TYR B 927 8.029 -8.267 -44.011 1.00 0.00 B C
+ATOM 1337 CE1 TYR B 927 7.676 -5.530 -44.565 1.00 0.00 B C
+ATOM 1338 CE2 TYR B 927 8.978 -7.575 -44.793 1.00 0.00 B C
+ATOM 1339 CZ TYR B 927 8.803 -6.204 -45.071 1.00 0.00 B C
+ATOM 1340 OH TYR B 927 9.707 -5.520 -45.831 1.00 0.00 B O
+ATOM 1341 H TYR B 927 3.596 -9.467 -41.748 1.00 0.00 B H
+ATOM 1342 HA TYR B 927 4.582 -8.436 -44.376 1.00 0.00 B H
+ATOM 1343 HB2 TYR B 927 5.417 -7.580 -42.003 1.00 0.00 B H
+ATOM 1344 HB3 TYR B 927 6.375 -9.019 -41.987 1.00 0.00 B H
+ATOM 1345 HD1 TYR B 927 5.862 -5.693 -43.414 1.00 0.00 B H
+ATOM 1346 HD2 TYR B 927 8.166 -9.321 -43.808 1.00 0.00 B H
+ATOM 1347 HE1 TYR B 927 7.530 -4.485 -44.792 1.00 0.00 B H
+ATOM 1348 HE2 TYR B 927 9.832 -8.105 -45.184 1.00 0.00 B H
+ATOM 1349 HH TYR B 927 10.417 -6.066 -46.173 1.00 0.00 B H
+ATOM 1350 N PRO B 928 5.005 -10.944 -45.076 1.00 0.00 B N
+ATOM 1351 CA PRO B 928 5.252 -12.360 -45.420 1.00 0.00 B C
+ATOM 1352 C PRO B 928 6.713 -12.771 -45.538 1.00 0.00 B C
+ATOM 1353 O PRO B 928 7.513 -12.665 -44.609 1.00 0.00 B O
+ATOM 1354 OXT PRO B 928 7.093 -13.307 -46.733 1.00 0.00 B O
+ATOM 1355 CD PRO B 928 4.498 -10.203 -46.231 1.00 0.00 B C
+ATOM 1356 CB PRO B 928 4.477 -12.532 -46.742 1.00 0.00 B C
+ATOM 1357 CG PRO B 928 4.575 -11.170 -47.409 1.00 0.00 B C
+ATOM 1358 HA PRO B 928 4.801 -13.002 -44.664 1.00 0.00 B H
+ATOM 1359 HD3 PRO B 928 3.461 -9.916 -46.051 1.00 0.00 B H
+ATOM 1360 HD2 PRO B 928 5.095 -9.313 -46.407 1.00 0.00 B H
+ATOM 1361 HB2 PRO B 928 4.853 -13.333 -47.378 1.00 0.00 B H
+ATOM 1362 HB3 PRO B 928 3.432 -12.749 -46.527 1.00 0.00 B H
+ATOM 1363 HG3 PRO B 928 3.806 -10.989 -48.162 1.00 0.00 B H
+ATOM 1364 HG2 PRO B 928 5.551 -11.063 -47.884 1.00 0.00 B H
+END
diff --git a/rosemary_tutorials/peptide_RBFEs_with_rosemary.ipynb b/rosemary_tutorials/peptide_RBFEs_with_rosemary.ipynb
new file mode 100644
index 0000000..de52cbe
--- /dev/null
+++ b/rosemary_tutorials/peptide_RBFEs_with_rosemary.ipynb
@@ -0,0 +1,675 @@
+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "id": "354cea47-8047-4585-ab9b-1e508c06e790",
+ "metadata": {},
+ "source": [
+ "# Calculate the relative binding free energy of peptides using the OpenFF Rosemary force field\n",
+ "\n",
+ "This tutorial demonstrates how we can use the OpenFF Rosemary force field with AshGC partial charges to more accurately model the peptides (keeping AMBER FF14SB for the protein receptor).\n",
+ "\n",
+ "As an example, we calculate the relative binding free energy of two peptides (``1AOF`` and ``1AOM``) bound to ``TIAM1``. These systems are taken from \n",
+ "[\"Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer Method with Coordinate Swapping\"](https://doi.org/10.1021/acs.jcim.5c00207) by Emilio Gallichio."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "8d43aff6-0262-49f7-ba3c-ffd7ca65d815",
+ "metadata": {},
+ "source": [
+ "## Loading the ligands\n",
+ "\n",
+ "Whilst OpenFE can read peptides when parsed through a `ProteinComponent`, this route provides inssuficient information (e.g. bond orders) to be able to assign SMIRNOFF parameters. Instead, we must load the peptides into `SmallMoleculeComponent`s. Here we have peptides in `SDF` files, and we load them directly using RDKit."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 3,
+ "id": "f7d413cf-b18e-4ae2-882f-4c884f1acc18",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "from rdkit import Chem\n",
+ "import openfe"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
+ "id": "35aca522-ddd2-4ec0-87e4-078a8c015b36",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Load 1AOF\n",
+ "rdmol = [m for m in Chem.SDMolSupplier('assets/peptides/1AOF.sdf', removeHs=False)][0]\n",
+ "smc_1aof = openfe.SmallMoleculeComponent(rdmol)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "id": "ed091cfc-f59f-49ba-b71b-1d803ac92659",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Load 1AOM\n",
+ "rdmol = [m for m in Chem.SDMolSupplier('assets/peptides/1AOM.sdf', removeHs=False)][0]\n",
+ "smc_1aom = openfe.SmallMoleculeComponent(rdmol)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "40737968-639c-4304-b2a2-9a35c556a3dc",
+ "metadata": {},
+ "source": [
+ "## Assigning partial charges with AshGC\n",
+ "\n",
+ "Traditional partial charge methods for small molecules (i.e. AM1BCC) are unreasonable for use with larger systems such as peptides. To this end, the Rosemary force field was instead fitted to use AshGC charges, a graph neural network trained to produce conformer-independent charges of semi-empirical quality at linear cost for molecules of all sizes.\n",
+ "\n",
+ "Here we will apply AshGC partial charges to both small molecules."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 6,
+ "id": "349b1ff0-6536-4661-8f6b-923b3fb2628e",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "from openfe.protocols.openmm_utils.charge_generation import assign_offmol_partial_charges"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 7,
+ "id": "70d74819-16c6-462e-9654-fb9e26b50598",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Charge 1AOF\n",
+ "# first convert to an openff molecule, then assign partial charges\n",
+ "# then we will recreate the SmallMoleculeComponent\n",
+ "offmol = smc_1aof.to_openff()\n",
+ "offmol = assign_offmol_partial_charges(\n",
+ " offmol,\n",
+ " overwrite=True,\n",
+ " method=\"nagl\",\n",
+ " toolkit_backend=\"rdkit\",\n",
+ " generate_n_conformers=None,\n",
+ " nagl_model=\"openff-gnn-am1bcc-1.0.0.pt\"\n",
+ ")\n",
+ "smc_1aof = openfe.SmallMoleculeComponent.from_openff(offmol)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 8,
+ "id": "e379945f-097f-494c-b681-1b77f2bb1756",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Now let's do the same of 1AOM\n",
+ "offmol = smc_1aom.to_openff()\n",
+ "offmol = assign_offmol_partial_charges(\n",
+ " offmol,\n",
+ " overwrite=True,\n",
+ " method=\"nagl\",\n",
+ " toolkit_backend=\"rdkit\",\n",
+ " generate_n_conformers=None,\n",
+ " nagl_model=\"openff-gnn-am1bcc-1.0.0.pt\"\n",
+ ")\n",
+ "smc_1aom = openfe.SmallMoleculeComponent.from_openff(offmol)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "23623e6c-8691-4efb-ab02-44cf46c5e9b8",
+ "metadata": {},
+ "source": [
+ "## Creating a ligand atom mapping for the peptides\n",
+ "\n",
+ "In this demonstration, we will be using OpenFE's hybrid topology method to calculate the relative binding free energy between the two peptides. To create the hybrid system, we need to create an atom mapping which defines which atoms are common and unique between the two end state molecules.\n",
+ "\n",
+ "To achieve this, we will be using the Kartograf atom mapper with its default settings."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 9,
+ "id": "05f01253-1108-4f42-889d-70e53484da02",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "mapper = openfe.KartografAtomMapper()\n",
+ "mapping = next(mapper.suggest_mappings(smc_1aom, smc_1aof))"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 10,
+ "id": "d400af11-7fdc-4c3f-85d0-14728d2ba7a1",
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "application/3dmoljs_load.v0": "
\n
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
\n
\n",
+ "text/html": [
+ "
\n",
+ "
3Dmol.js failed to load for some reason. Please check your browser console for error messages.
\n",
+ "
\n",
+ ""
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
+ "text/plain": [
+ ""
+ ]
+ },
+ "execution_count": 10,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "mapping.view_3d()"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "ddb9b777-0d22-4a46-b3d1-a602652127d9",
+ "metadata": {},
+ "source": [
+ "From this mapping, we can see that the PHE and MET residues are unique to each end state whilst the remaining atoms are shared."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "c003c3d1-cb93-4982-b540-6094dcc089e4",
+ "metadata": {},
+ "source": [
+ "## Creating the Hybrid Topology ``Transformation``s\n",
+ "\n",
+ "Next we follow a similar approach to the [RBFE Python Tutorial](https://docs.openfree.energy/en/stable/tutorials/rbfe_python_tutorial.html) to create a complex and solvent ``Transformation`` between these two molecules."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "08f9f397-d86d-46bf-aad6-91f2e2e3939a",
+ "metadata": {},
+ "source": [
+ "### Creating the ``ChemicalSystems``\n",
+ "\n",
+ "First we start by creating the ``ChemicalSystems`` that define the endstates of the ``Transformation``, both with and without the present of the ``TIAM1`` protein."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 11,
+ "id": "859b9911-d050-42ff-97ef-acb03d6692f3",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Load in the TIAM1 protein\n",
+ "protein = openfe.ProteinComponent.from_pdb_file(\"assets/peptides/protein.pdb\")"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 12,
+ "id": "65376b7c-30c1-4c61-adea-376c3106b11a",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Create the ChemicalSystems for 1AOF\n",
+ "\n",
+ "system_1aof_complex = openfe.ChemicalSystem({\"protein\": protein, \"ligand\": smc_1aom, \"solvent\": openfe.SolventComponent()})\n",
+ "system_1aof_solvent = openfe.ChemicalSystem({\"ligand\": smc_1aom, \"solvent\": openfe.SolventComponent()})"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 13,
+ "id": "46758827-bd49-4de7-8a87-1d4fb13efb1f",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Create the CHemicalSystems for 1AOM\n",
+ "\n",
+ "system_1aom_complex = openfe.ChemicalSystem({\"protein\": protein, \"ligand\": smc_1aof, \"solvent\": openfe.SolventComponent()})\n",
+ "system_1aom_solvent = openfe.ChemicalSystem({\"ligand\": smc_1aof, \"solvent\": openfe.SolventComponent()})"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "e5a2f935-1b56-4e36-ab14-154cc000d8bb",
+ "metadata": {},
+ "source": [
+ "## Creating the Protocol settings\n",
+ "\n",
+ "Now let's create settings for the `RelativeHybridTopologyProtocol`s for both the solvent and complex `Transformation`s."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 14,
+ "id": "8a3e5710-5401-422a-b980-3e58e6f06150",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "from openfe.protocols.openmm_rfe import RelativeHybridTopologyProtocol\n",
+ "\n",
+ "settings = RelativeHybridTopologyProtocol.default_settings()\n",
+ "# Set the small molecule force field (e.g. the one applied to the peptides) to be the Alpha release of the Rosemary force field\n",
+ "settings.forcefield_settings.small_molecule_forcefield = \"openff_no_water-3.0.0-alpha0.offxml\"\n",
+ "# Set the protein force field to be ff14SB\n",
+ "settings.forcefield_settings.forcefields = [\n",
+ " \"amber/ff14SB.xml\", # ff14SB protein force field\n",
+ " \"amber/tip3p_standard.xml\", # TIP3P and recommended monovalent ion parameters\n",
+ "]\n",
+ "# We set the number of repeats to 1 so that we can execute repeats separately\n",
+ "settings.protocol_repeats = 1\n",
+ "\n",
+ "solvent_settings = RelativeHybridTopologyProtocol._adaptive_settings(stateA=system_1aof_solvent, stateB=system_1aom_solvent, mapping=mapping)\n",
+ "complex_settings = RelativeHybridTopologyProtocol._adaptive_settings(stateA=system_1aof_complex, stateB=system_1aom_complex, mapping=mapping)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "577d88ee-8dfc-43ce-9c33-35203a40713d",
+ "metadata": {},
+ "source": [
+ "## Creating the `Protocol`s\n",
+ "\n",
+ "We next create Protocols for both the solvent and complex legs."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 15,
+ "id": "32b257df-20e6-4d40-975f-7c43de83d6ee",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "solvent_protocol = RelativeHybridTopologyProtocol(settings=solvent_settings)\n",
+ "complex_protocol = RelativeHybridTopologyProtocol(settings=complex_settings)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "79b0a0af-f1dd-4649-a848-0195e2a22b5e",
+ "metadata": {},
+ "source": [
+ "## Creating the ``Transformation``s\n",
+ "\n",
+ "Finally we create the ``Transformation``s and write them to disk for later execution."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 16,
+ "id": "0e511024-9356-462a-9ff0-d802c0ece53a",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Create the Transformations\n",
+ "solvent_transform = openfe.Transformation(\n",
+ " stateA=system_1aof_solvent,\n",
+ " stateB=system_1aom_solvent,\n",
+ " mapping=mapping,\n",
+ " protocol=solvent_protocol,\n",
+ " name=\"solvent 1AOF to 1AOM transformation\",\n",
+ ")\n",
+ "complex_transform = openfe.Transformation(\n",
+ " stateA=system_1aof_complex,\n",
+ " stateB=system_1aom_complex,\n",
+ " mapping=mapping,\n",
+ " protocol=complex_protocol,\n",
+ " name=\"complex 1AOF to 1AOM transformation\",\n",
+ ")"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 17,
+ "id": "6904505e-1cac-433a-88a3-b9f804321875",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Write the Transformations to disk\n",
+ "solvent_transform.to_json(\"solvent_transform.json\")\n",
+ "complex_transform.to_json(\"complex_transform.json\")"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "08336042-2f23-4420-8678-c70c863acd00",
+ "metadata": {},
+ "source": [
+ "## Running the transformations and next steps\n",
+ "\n",
+ "We can run these transformations using `quickrun`, please see our [documentation on how to do this](https://docs.openfree.energy/en/stable/guide/execution/quickrun_execution.html).\n",
+ "\n",
+ "If you want to scale this tutorial to a whole network of peptide transformations, you can apply the settings / charge methods demonstrated here to the [tutorial on setting up a relative binding free energy network](https://docs.openfree.energy/en/stable/tutorials/rbfe_python_tutorial.html). "
+ ]
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3 (ipykernel)",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.14.6"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}