USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 322 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 TYR OH : rot 152:sc= 1.22 USER MOD Set 1.2: A 21 ASN : amide:sc= -0.0201 X(o=1.2,f=1.2) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 151:sc= -1.4 USER MOD Single : A 12 TYR OH : rot 176:sc= 0.973 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -105:sc= -2.22 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.179 -8.775 -3.170 1.00 0.00 N ATOM 2 CA ALA A 1 3.506 -7.585 -3.769 1.00 0.00 C ATOM 3 C ALA A 1 2.939 -6.688 -2.666 1.00 0.00 C ATOM 4 O ALA A 1 1.941 -7.008 -2.047 1.00 0.00 O ATOM 5 CB ALA A 1 2.378 -8.159 -4.627 1.00 0.00 C ATOM 0 H1 ALA A 1 4.560 -9.377 -3.928 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.956 -8.461 -2.554 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.491 -9.318 -2.610 1.00 0.00 H new ATOM 0 HA ALA A 1 4.192 -6.973 -4.354 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.833 -7.344 -5.104 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.799 -8.811 -5.393 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.697 -8.732 -3.997 1.00 0.00 H new ATOM 13 N LYS A 2 3.570 -5.568 -2.417 1.00 0.00 N ATOM 14 CA LYS A 2 3.073 -4.645 -1.354 1.00 0.00 C ATOM 15 C LYS A 2 2.687 -3.291 -1.957 1.00 0.00 C ATOM 16 O LYS A 2 2.905 -3.036 -3.127 1.00 0.00 O ATOM 17 CB LYS A 2 4.245 -4.481 -0.386 1.00 0.00 C ATOM 18 CG LYS A 2 4.538 -5.818 0.303 1.00 0.00 C ATOM 19 CD LYS A 2 4.951 -5.571 1.762 1.00 0.00 C ATOM 20 CE LYS A 2 6.216 -6.372 2.086 1.00 0.00 C ATOM 21 NZ LYS A 2 6.652 -5.876 3.421 1.00 0.00 N ATOM 0 H LYS A 2 4.409 -5.254 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 2 2.184 -5.036 -0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.128 -4.137 -0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.010 -3.721 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.655 -6.457 0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.333 -6.344 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.131 -4.508 1.924 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.143 -5.863 2.433 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.011 -7.442 2.110 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.988 -6.212 1.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.515 -6.378 3.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.847 -4.856 3.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.899 -6.048 4.118 1.00 0.00 H new ATOM 35 N TRP A 3 2.120 -2.425 -1.160 1.00 0.00 N ATOM 36 CA TRP A 3 1.714 -1.080 -1.664 1.00 0.00 C ATOM 37 C TRP A 3 2.052 -0.022 -0.614 1.00 0.00 C ATOM 38 O TRP A 3 1.401 0.064 0.411 1.00 0.00 O ATOM 39 CB TRP A 3 0.200 -1.164 -1.844 1.00 0.00 C ATOM 40 CG TRP A 3 -0.133 -1.702 -3.192 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.052 -2.978 -3.596 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.730 -1.000 -4.306 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.375 -3.094 -4.907 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.870 -1.896 -5.389 1.00 0.00 C ATOM 45 CE3 TRP A 3 -1.151 0.323 -4.473 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.413 -1.486 -6.607 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.701 0.745 -5.696 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.830 -0.159 -6.762 1.00 0.00 C ATOM 0 H TRP A 3 1.919 -2.593 -0.174 1.00 0.00 H new ATOM 0 HA TRP A 3 2.223 -0.811 -2.590 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.229 -1.804 -1.074 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.243 -0.176 -1.720 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.465 -3.775 -2.995 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.330 -3.956 -5.450 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.053 1.025 -3.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.511 -2.187 -7.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.025 1.768 -5.816 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.251 0.169 -7.701 1.00 0.00 H new ATOM 59 N VAL A 4 3.063 0.775 -0.851 1.00 0.00 N ATOM 60 CA VAL A 4 3.432 1.814 0.154 1.00 0.00 C ATOM 61 C VAL A 4 2.733 3.140 -0.146 1.00 0.00 C ATOM 62 O VAL A 4 2.477 3.485 -1.284 1.00 0.00 O ATOM 63 CB VAL A 4 4.959 1.958 0.066 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.370 2.378 -1.349 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.434 3.017 1.071 1.00 0.00 C ATOM 0 H VAL A 4 3.643 0.751 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 4 3.119 1.527 1.158 1.00 0.00 H new ATOM 0 HB VAL A 4 5.418 0.998 0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.454 2.477 -1.399 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.041 1.623 -2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.907 3.334 -1.594 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.517 3.118 1.008 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.966 3.974 0.840 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.156 2.712 2.080 1.00 0.00 H new ATOM 75 N LEU A 5 2.432 3.882 0.884 1.00 0.00 N ATOM 76 CA LEU A 5 1.759 5.196 0.706 1.00 0.00 C ATOM 77 C LEU A 5 2.810 6.309 0.767 1.00 0.00 C ATOM 78 O LEU A 5 3.333 6.626 1.819 1.00 0.00 O ATOM 79 CB LEU A 5 0.780 5.298 1.886 1.00 0.00 C ATOM 80 CG LEU A 5 -0.653 5.496 1.382 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.590 5.638 2.581 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.740 6.765 0.529 1.00 0.00 C ATOM 0 H LEU A 5 2.627 3.629 1.853 1.00 0.00 H new ATOM 0 HA LEU A 5 1.242 5.290 -0.249 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.837 4.394 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.063 6.131 2.530 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.941 4.636 0.778 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.612 5.779 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.538 4.737 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.289 6.499 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.763 6.897 0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.450 7.627 1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.070 6.676 -0.326 1.00 0.00 H new ATOM 94 N LYS A 6 3.132 6.892 -0.359 1.00 0.00 N ATOM 95 CA LYS A 6 4.163 7.979 -0.388 1.00 0.00 C ATOM 96 C LYS A 6 3.785 9.137 0.546 1.00 0.00 C ATOM 97 O LYS A 6 4.623 9.939 0.912 1.00 0.00 O ATOM 98 CB LYS A 6 4.187 8.463 -1.838 1.00 0.00 C ATOM 99 CG LYS A 6 4.821 7.392 -2.733 1.00 0.00 C ATOM 100 CD LYS A 6 6.266 7.779 -3.057 1.00 0.00 C ATOM 101 CE LYS A 6 7.045 6.535 -3.489 1.00 0.00 C ATOM 102 NZ LYS A 6 8.448 6.794 -3.059 1.00 0.00 N ATOM 0 H LYS A 6 2.724 6.662 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 6 5.133 7.614 -0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.173 8.679 -2.176 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.752 9.392 -1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.797 6.425 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.247 7.288 -3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.284 8.526 -3.851 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.737 8.231 -2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.647 5.636 -3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.983 6.384 -4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.046 5.984 -3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.802 7.652 -3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.476 6.927 -2.028 1.00 0.00 H new ATOM 116 N ILE A 7 2.533 9.243 0.916 1.00 0.00 N ATOM 117 CA ILE A 7 2.104 10.365 1.807 1.00 0.00 C ATOM 118 C ILE A 7 2.232 9.990 3.294 1.00 0.00 C ATOM 119 O ILE A 7 2.085 10.839 4.155 1.00 0.00 O ATOM 120 CB ILE A 7 0.639 10.625 1.430 1.00 0.00 C ATOM 121 CG1 ILE A 7 0.557 11.041 -0.047 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.067 11.748 2.302 1.00 0.00 C ATOM 123 CD1 ILE A 7 0.182 9.834 -0.914 1.00 0.00 C ATOM 0 H ILE A 7 1.790 8.601 0.640 1.00 0.00 H new ATOM 0 HA ILE A 7 2.730 11.248 1.673 1.00 0.00 H new ATOM 0 HB ILE A 7 0.062 9.714 1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.184 11.831 -0.170 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.514 11.449 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.973 11.927 2.029 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.122 11.458 3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.645 12.659 2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.127 10.140 -1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.938 9.057 -0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.786 9.446 -0.598 1.00 0.00 H new ATOM 135 N THR A 8 2.493 8.742 3.612 1.00 0.00 N ATOM 136 CA THR A 8 2.613 8.358 5.056 1.00 0.00 C ATOM 137 C THR A 8 3.594 7.198 5.252 1.00 0.00 C ATOM 138 O THR A 8 4.441 7.237 6.125 1.00 0.00 O ATOM 139 CB THR A 8 1.207 7.924 5.472 1.00 0.00 C ATOM 140 OG1 THR A 8 0.658 7.071 4.478 1.00 0.00 O ATOM 141 CG2 THR A 8 0.317 9.153 5.641 1.00 0.00 C ATOM 0 H THR A 8 2.626 7.983 2.944 1.00 0.00 H new ATOM 0 HA THR A 8 2.993 9.188 5.652 1.00 0.00 H new ATOM 0 HB THR A 8 1.262 7.387 6.419 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.028 6.447 4.894 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.684 8.839 5.937 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.736 9.803 6.409 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.263 9.695 4.697 1.00 0.00 H new ATOM 149 N GLY A 9 3.469 6.160 4.468 1.00 0.00 N ATOM 150 CA GLY A 9 4.373 4.984 4.629 1.00 0.00 C ATOM 151 C GLY A 9 3.536 3.725 4.906 1.00 0.00 C ATOM 152 O GLY A 9 4.021 2.616 4.797 1.00 0.00 O ATOM 0 H GLY A 9 2.779 6.076 3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.970 4.845 3.728 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.070 5.158 5.449 1.00 0.00 H new ATOM 156 N TYR A 10 2.275 3.886 5.259 1.00 0.00 N ATOM 157 CA TYR A 10 1.394 2.697 5.535 1.00 0.00 C ATOM 158 C TYR A 10 1.469 1.710 4.348 1.00 0.00 C ATOM 159 O TYR A 10 1.125 2.043 3.230 1.00 0.00 O ATOM 160 CB TYR A 10 -0.010 3.322 5.717 1.00 0.00 C ATOM 161 CG TYR A 10 -1.122 2.329 5.452 1.00 0.00 C ATOM 162 CD1 TYR A 10 -1.629 2.196 4.157 1.00 0.00 C ATOM 163 CD2 TYR A 10 -1.654 1.563 6.495 1.00 0.00 C ATOM 164 CE1 TYR A 10 -2.666 1.297 3.899 1.00 0.00 C ATOM 165 CE2 TYR A 10 -2.695 0.662 6.238 1.00 0.00 C ATOM 166 CZ TYR A 10 -3.201 0.528 4.939 1.00 0.00 C ATOM 167 OH TYR A 10 -4.228 -0.359 4.685 1.00 0.00 O ATOM 0 H TYR A 10 1.818 4.792 5.368 1.00 0.00 H new ATOM 0 HA TYR A 10 1.681 2.114 6.410 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.105 3.707 6.732 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.117 4.172 5.043 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.218 2.790 3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.263 1.666 7.496 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.055 1.195 2.897 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.108 0.070 7.042 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.194 -1.093 5.333 1.00 0.00 H new ATOM 177 N ILE A 11 1.944 0.512 4.591 1.00 0.00 N ATOM 178 CA ILE A 11 2.081 -0.491 3.484 1.00 0.00 C ATOM 179 C ILE A 11 0.931 -1.504 3.504 1.00 0.00 C ATOM 180 O ILE A 11 0.535 -1.985 4.550 1.00 0.00 O ATOM 181 CB ILE A 11 3.395 -1.244 3.758 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.557 -0.265 4.014 1.00 0.00 C ATOM 183 CG2 ILE A 11 3.729 -2.139 2.562 1.00 0.00 C ATOM 184 CD1 ILE A 11 4.768 0.646 2.804 1.00 0.00 C ATOM 0 H ILE A 11 2.244 0.184 5.509 1.00 0.00 H new ATOM 0 HA ILE A 11 2.068 0.011 2.516 1.00 0.00 H new ATOM 0 HB ILE A 11 3.261 -1.853 4.652 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.345 0.337 4.897 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.471 -0.822 4.221 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.660 -2.673 2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.924 -2.858 2.409 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.842 -1.525 1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.593 1.330 3.003 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.003 0.040 1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.859 1.218 2.616 1.00 0.00 H new ATOM 196 N TYR A 12 0.434 -1.869 2.348 1.00 0.00 N ATOM 197 CA TYR A 12 -0.646 -2.899 2.285 1.00 0.00 C ATOM 198 C TYR A 12 -0.014 -4.204 1.793 1.00 0.00 C ATOM 199 O TYR A 12 0.394 -4.313 0.651 1.00 0.00 O ATOM 200 CB TYR A 12 -1.695 -2.359 1.288 1.00 0.00 C ATOM 201 CG TYR A 12 -2.658 -3.460 0.863 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.573 -3.985 1.786 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.634 -3.952 -0.454 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.464 -4.992 1.396 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.528 -4.965 -0.839 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.441 -5.481 0.089 1.00 0.00 C ATOM 207 OH TYR A 12 -5.326 -6.469 -0.284 1.00 0.00 O ATOM 0 H TYR A 12 0.730 -1.497 1.446 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.121 -3.093 3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.251 -1.541 1.746 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.193 -1.951 0.411 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.591 -3.612 2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.930 -3.552 -1.168 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.171 -5.391 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.511 -5.345 -1.850 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.230 -6.650 -1.242 1.00 0.00 H new ATOM 217 N ASP A 13 0.075 -5.185 2.648 1.00 0.00 N ATOM 218 CA ASP A 13 0.688 -6.480 2.232 1.00 0.00 C ATOM 219 C ASP A 13 -0.335 -7.290 1.441 1.00 0.00 C ATOM 220 O ASP A 13 -0.953 -8.203 1.945 1.00 0.00 O ATOM 221 CB ASP A 13 1.077 -7.190 3.535 1.00 0.00 C ATOM 222 CG ASP A 13 -0.154 -7.367 4.432 1.00 0.00 C ATOM 223 OD1 ASP A 13 -0.495 -6.425 5.127 1.00 0.00 O ATOM 224 OD2 ASP A 13 -0.732 -8.439 4.408 1.00 0.00 O ATOM 0 H ASP A 13 -0.249 -5.147 3.614 1.00 0.00 H new ATOM 0 HA ASP A 13 1.559 -6.348 1.590 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.515 -8.163 3.311 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.838 -6.611 4.059 1.00 0.00 H new ATOM 229 N GLU A 14 -0.512 -6.945 0.191 1.00 0.00 N ATOM 230 CA GLU A 14 -1.499 -7.664 -0.680 1.00 0.00 C ATOM 231 C GLU A 14 -1.279 -9.183 -0.634 1.00 0.00 C ATOM 232 O GLU A 14 -2.188 -9.950 -0.896 1.00 0.00 O ATOM 233 CB GLU A 14 -1.251 -7.110 -2.090 1.00 0.00 C ATOM 234 CG GLU A 14 -2.252 -7.710 -3.067 1.00 0.00 C ATOM 235 CD GLU A 14 -1.558 -8.036 -4.391 1.00 0.00 C ATOM 236 OE1 GLU A 14 -0.760 -8.958 -4.409 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.835 -7.356 -5.365 1.00 0.00 O ATOM 0 H GLU A 14 -0.010 -6.187 -0.271 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.526 -7.505 -0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.342 -6.024 -2.084 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.235 -7.343 -2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.689 -8.614 -2.643 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.070 -7.010 -3.238 1.00 0.00 H new ATOM 244 N ASP A 15 -0.095 -9.626 -0.282 1.00 0.00 N ATOM 245 CA ASP A 15 0.155 -11.099 -0.197 1.00 0.00 C ATOM 246 C ASP A 15 -0.734 -11.693 0.899 1.00 0.00 C ATOM 247 O ASP A 15 -1.140 -12.838 0.836 1.00 0.00 O ATOM 248 CB ASP A 15 1.634 -11.242 0.171 1.00 0.00 C ATOM 249 CG ASP A 15 2.035 -12.717 0.113 1.00 0.00 C ATOM 250 OD1 ASP A 15 2.309 -13.193 -0.978 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.061 -13.346 1.158 1.00 0.00 O ATOM 0 H ASP A 15 0.704 -9.035 -0.051 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.071 -11.619 -1.128 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.248 -10.660 -0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.811 -10.845 1.171 1.00 0.00 H new ATOM 256 N ALA A 16 -1.042 -10.907 1.900 1.00 0.00 N ATOM 257 CA ALA A 16 -1.912 -11.389 3.010 1.00 0.00 C ATOM 258 C ALA A 16 -3.203 -10.571 3.039 1.00 0.00 C ATOM 259 O ALA A 16 -4.278 -11.096 3.236 1.00 0.00 O ATOM 260 CB ALA A 16 -1.102 -11.142 4.285 1.00 0.00 C ATOM 0 H ALA A 16 -0.723 -9.943 1.994 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.188 -12.438 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.676 -11.472 5.151 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.167 -11.700 4.236 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.885 -10.078 4.378 1.00 0.00 H new ATOM 266 N GLY A 17 -3.090 -9.282 2.849 1.00 0.00 N ATOM 267 CA GLY A 17 -4.289 -8.404 2.866 1.00 0.00 C ATOM 268 C GLY A 17 -4.020 -7.198 3.762 1.00 0.00 C ATOM 269 O GLY A 17 -3.242 -6.326 3.428 1.00 0.00 O ATOM 0 H GLY A 17 -2.207 -8.799 2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.526 -8.074 1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.154 -8.957 3.232 1.00 0.00 H new ATOM 273 N ASP A 18 -4.657 -7.143 4.904 1.00 0.00 N ATOM 274 CA ASP A 18 -4.456 -5.994 5.846 1.00 0.00 C ATOM 275 C ASP A 18 -5.335 -6.182 7.091 1.00 0.00 C ATOM 276 O ASP A 18 -6.471 -5.752 7.108 1.00 0.00 O ATOM 277 CB ASP A 18 -4.888 -4.724 5.086 1.00 0.00 C ATOM 278 CG ASP A 18 -3.868 -3.609 5.327 1.00 0.00 C ATOM 279 OD1 ASP A 18 -2.735 -3.767 4.900 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.236 -2.617 5.933 1.00 0.00 O ATOM 0 H ASP A 18 -5.315 -7.851 5.229 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.418 -5.926 6.173 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.966 -4.935 4.019 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.875 -4.406 5.421 1.00 0.00 H new ATOM 285 N PRO A 19 -4.788 -6.812 8.102 1.00 0.00 N ATOM 286 CA PRO A 19 -5.558 -7.032 9.352 1.00 0.00 C ATOM 287 C PRO A 19 -5.849 -5.696 10.053 1.00 0.00 C ATOM 288 O PRO A 19 -6.682 -5.626 10.938 1.00 0.00 O ATOM 289 CB PRO A 19 -4.640 -7.922 10.189 1.00 0.00 C ATOM 290 CG PRO A 19 -3.268 -7.660 9.660 1.00 0.00 C ATOM 291 CD PRO A 19 -3.430 -7.369 8.192 1.00 0.00 C ATOM 0 HA PRO A 19 -6.533 -7.488 9.182 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.709 -7.676 11.249 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.909 -8.973 10.088 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.807 -6.817 10.175 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.620 -8.522 9.816 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.681 -6.661 7.838 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.325 -8.271 7.590 1.00 0.00 H new ATOM 299 N ASP A 20 -5.183 -4.635 9.656 1.00 0.00 N ATOM 300 CA ASP A 20 -5.435 -3.306 10.291 1.00 0.00 C ATOM 301 C ASP A 20 -6.698 -2.675 9.693 1.00 0.00 C ATOM 302 O ASP A 20 -7.501 -2.092 10.397 1.00 0.00 O ATOM 303 CB ASP A 20 -4.202 -2.463 9.955 1.00 0.00 C ATOM 304 CG ASP A 20 -3.855 -1.568 11.145 1.00 0.00 C ATOM 305 OD1 ASP A 20 -4.653 -0.698 11.458 1.00 0.00 O ATOM 306 OD2 ASP A 20 -2.799 -1.764 11.722 1.00 0.00 O ATOM 0 H ASP A 20 -4.477 -4.635 8.920 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.591 -3.382 11.367 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.359 -3.112 9.717 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.395 -1.853 9.072 1.00 0.00 H new ATOM 311 N ASN A 21 -6.876 -2.788 8.399 1.00 0.00 N ATOM 312 CA ASN A 21 -8.086 -2.198 7.747 1.00 0.00 C ATOM 313 C ASN A 21 -9.191 -3.252 7.589 1.00 0.00 C ATOM 314 O ASN A 21 -10.157 -3.033 6.883 1.00 0.00 O ATOM 315 CB ASN A 21 -7.605 -1.722 6.369 1.00 0.00 C ATOM 316 CG ASN A 21 -7.063 -0.295 6.483 1.00 0.00 C ATOM 317 OD1 ASN A 21 -7.702 0.646 6.059 1.00 0.00 O ATOM 318 ND2 ASN A 21 -5.901 -0.096 7.046 1.00 0.00 N ATOM 0 H ASN A 21 -6.234 -3.264 7.766 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.509 -1.388 8.341 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.829 -2.388 5.993 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.427 -1.754 5.654 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.530 0.851 7.130 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.365 -0.887 7.402 1.00 0.00 H new ATOM 325 N GLY A 22 -9.061 -4.399 8.230 1.00 0.00 N ATOM 326 CA GLY A 22 -10.111 -5.465 8.096 1.00 0.00 C ATOM 327 C GLY A 22 -10.338 -5.754 6.610 1.00 0.00 C ATOM 328 O GLY A 22 -11.329 -5.343 6.037 1.00 0.00 O ATOM 0 H GLY A 22 -8.277 -4.639 8.836 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.796 -6.372 8.612 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.041 -5.139 8.563 1.00 0.00 H new ATOM 332 N ILE A 23 -9.406 -6.420 5.979 1.00 0.00 N ATOM 333 CA ILE A 23 -9.543 -6.692 4.515 1.00 0.00 C ATOM 334 C ILE A 23 -9.543 -8.191 4.222 1.00 0.00 C ATOM 335 O ILE A 23 -9.187 -9.003 5.054 1.00 0.00 O ATOM 336 CB ILE A 23 -8.319 -6.026 3.873 1.00 0.00 C ATOM 337 CG1 ILE A 23 -8.232 -4.551 4.300 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.426 -6.112 2.348 1.00 0.00 C ATOM 339 CD1 ILE A 23 -9.502 -3.797 3.891 1.00 0.00 C ATOM 0 H ILE A 23 -8.558 -6.787 6.411 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.484 -6.305 4.125 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.420 -6.545 4.205 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.096 -4.486 5.380 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.361 -4.084 3.840 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.555 -5.638 1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.469 -7.158 2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.330 -5.601 2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.422 -2.755 4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.621 -3.845 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.367 -4.254 4.372 1.00 0.00 H new ATOM 351 N SER A 24 -9.934 -8.549 3.029 1.00 0.00 N ATOM 352 CA SER A 24 -9.960 -9.989 2.636 1.00 0.00 C ATOM 353 C SER A 24 -8.531 -10.557 2.645 1.00 0.00 C ATOM 354 O SER A 24 -7.604 -9.876 2.252 1.00 0.00 O ATOM 355 CB SER A 24 -10.533 -9.999 1.217 1.00 0.00 C ATOM 356 OG SER A 24 -11.908 -10.356 1.269 1.00 0.00 O ATOM 0 H SER A 24 -10.239 -7.901 2.303 1.00 0.00 H new ATOM 0 HA SER A 24 -10.553 -10.599 3.318 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.417 -9.017 0.759 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.985 -10.707 0.596 1.00 0.00 H new ATOM 0 HG SER A 24 -12.279 -10.362 0.362 1.00 0.00 H new ATOM 362 N PRO A 25 -8.382 -11.786 3.095 1.00 0.00 N ATOM 363 CA PRO A 25 -7.034 -12.407 3.141 1.00 0.00 C ATOM 364 C PRO A 25 -6.551 -12.758 1.728 1.00 0.00 C ATOM 365 O PRO A 25 -7.047 -13.684 1.112 1.00 0.00 O ATOM 366 CB PRO A 25 -7.247 -13.672 3.970 1.00 0.00 C ATOM 367 CG PRO A 25 -8.696 -14.002 3.808 1.00 0.00 C ATOM 368 CD PRO A 25 -9.424 -12.702 3.595 1.00 0.00 C ATOM 0 HA PRO A 25 -6.277 -11.747 3.564 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.615 -14.487 3.616 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.995 -13.505 5.017 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.846 -14.671 2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.075 -14.516 4.691 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.236 -12.813 2.876 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.866 -12.336 4.522 1.00 0.00 H new ATOM 376 N GLY A 26 -5.591 -12.027 1.205 1.00 0.00 N ATOM 377 CA GLY A 26 -5.087 -12.324 -0.169 1.00 0.00 C ATOM 378 C GLY A 26 -5.921 -11.542 -1.180 1.00 0.00 C ATOM 379 O GLY A 26 -6.625 -12.110 -1.995 1.00 0.00 O ATOM 0 H GLY A 26 -5.139 -11.241 1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.036 -12.048 -0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.153 -13.393 -0.372 1.00 0.00 H new ATOM 383 N THR A 27 -5.854 -10.240 -1.119 1.00 0.00 N ATOM 384 CA THR A 27 -6.648 -9.395 -2.057 1.00 0.00 C ATOM 385 C THR A 27 -5.720 -8.455 -2.834 1.00 0.00 C ATOM 386 O THR A 27 -4.854 -7.823 -2.268 1.00 0.00 O ATOM 387 CB THR A 27 -7.597 -8.609 -1.133 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.605 -9.484 -0.653 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.258 -7.441 -1.882 1.00 0.00 C ATOM 0 H THR A 27 -5.279 -9.721 -0.455 1.00 0.00 H new ATOM 0 HA THR A 27 -7.189 -9.973 -2.806 1.00 0.00 H new ATOM 0 HB THR A 27 -7.017 -8.203 -0.305 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.447 -9.299 -1.118 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.922 -6.904 -1.205 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.488 -6.762 -2.249 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.833 -7.827 -2.724 1.00 0.00 H new ATOM 397 N LYS A 28 -5.916 -8.347 -4.122 1.00 0.00 N ATOM 398 CA LYS A 28 -5.073 -7.433 -4.934 1.00 0.00 C ATOM 399 C LYS A 28 -5.438 -5.985 -4.598 1.00 0.00 C ATOM 400 O LYS A 28 -6.604 -5.647 -4.558 1.00 0.00 O ATOM 401 CB LYS A 28 -5.421 -7.748 -6.393 1.00 0.00 C ATOM 402 CG LYS A 28 -4.713 -9.036 -6.821 1.00 0.00 C ATOM 403 CD LYS A 28 -5.654 -10.225 -6.627 1.00 0.00 C ATOM 404 CE LYS A 28 -5.121 -11.432 -7.404 1.00 0.00 C ATOM 405 NZ LYS A 28 -6.335 -12.121 -7.925 1.00 0.00 N ATOM 0 H LYS A 28 -6.628 -8.857 -4.645 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.008 -7.562 -4.743 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.500 -7.859 -6.505 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.117 -6.922 -7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.409 -8.966 -7.865 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.806 -9.177 -6.233 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.736 -10.468 -5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.655 -9.970 -6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.465 -11.120 -8.217 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.539 -12.091 -6.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.051 -12.960 -8.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.937 -12.412 -7.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.865 -11.472 -8.541 1.00 0.00 H new ATOM 419 N PHE A 29 -4.468 -5.125 -4.348 1.00 0.00 N ATOM 420 CA PHE A 29 -4.793 -3.686 -4.016 1.00 0.00 C ATOM 421 C PHE A 29 -5.804 -3.115 -5.025 1.00 0.00 C ATOM 422 O PHE A 29 -6.696 -2.373 -4.666 1.00 0.00 O ATOM 423 CB PHE A 29 -3.453 -2.942 -4.117 1.00 0.00 C ATOM 424 CG PHE A 29 -3.637 -1.468 -3.803 1.00 0.00 C ATOM 425 CD1 PHE A 29 -4.260 -0.620 -4.734 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.180 -0.945 -2.585 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.426 0.741 -4.447 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.345 0.417 -2.303 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.968 1.259 -3.233 1.00 0.00 C ATOM 0 H PHE A 29 -3.474 -5.352 -4.359 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.244 -3.585 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.734 -3.380 -3.425 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.041 -3.057 -5.120 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.612 -1.019 -5.674 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.701 -1.592 -1.865 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.908 1.390 -5.164 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.991 0.819 -1.365 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.094 2.308 -3.012 1.00 0.00 H new ATOM 439 N GLU A 30 -5.670 -3.468 -6.277 1.00 0.00 N ATOM 440 CA GLU A 30 -6.627 -2.960 -7.310 1.00 0.00 C ATOM 441 C GLU A 30 -8.022 -3.560 -7.079 1.00 0.00 C ATOM 442 O GLU A 30 -9.019 -3.013 -7.510 1.00 0.00 O ATOM 443 CB GLU A 30 -6.054 -3.415 -8.659 1.00 0.00 C ATOM 444 CG GLU A 30 -5.916 -4.943 -8.685 1.00 0.00 C ATOM 445 CD GLU A 30 -5.808 -5.422 -10.133 1.00 0.00 C ATOM 446 OE1 GLU A 30 -4.746 -5.257 -10.713 1.00 0.00 O ATOM 447 OE2 GLU A 30 -6.787 -5.944 -10.639 1.00 0.00 O ATOM 0 H GLU A 30 -4.940 -4.086 -6.631 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.737 -1.876 -7.269 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.706 -3.087 -9.469 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.082 -2.951 -8.825 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.033 -5.248 -8.123 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.777 -5.405 -8.202 1.00 0.00 H new ATOM 454 N GLU A 31 -8.093 -4.681 -6.402 1.00 0.00 N ATOM 455 CA GLU A 31 -9.412 -5.326 -6.137 1.00 0.00 C ATOM 456 C GLU A 31 -10.065 -4.741 -4.877 1.00 0.00 C ATOM 457 O GLU A 31 -11.262 -4.849 -4.691 1.00 0.00 O ATOM 458 CB GLU A 31 -9.089 -6.806 -5.932 1.00 0.00 C ATOM 459 CG GLU A 31 -10.374 -7.630 -6.039 1.00 0.00 C ATOM 460 CD GLU A 31 -10.045 -9.113 -5.855 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.255 -9.419 -4.976 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.588 -9.916 -6.595 1.00 0.00 O ATOM 0 H GLU A 31 -7.288 -5.177 -6.021 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.116 -5.163 -6.953 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.368 -7.138 -6.679 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.628 -6.957 -4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.089 -7.308 -5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.843 -7.468 -7.010 1.00 0.00 H new ATOM 469 N LEU A 32 -9.295 -4.115 -4.009 1.00 0.00 N ATOM 470 CA LEU A 32 -9.887 -3.518 -2.760 1.00 0.00 C ATOM 471 C LEU A 32 -11.070 -2.600 -3.132 1.00 0.00 C ATOM 472 O LEU A 32 -11.162 -2.158 -4.260 1.00 0.00 O ATOM 473 CB LEU A 32 -8.748 -2.714 -2.118 1.00 0.00 C ATOM 474 CG LEU A 32 -8.075 -3.542 -1.017 1.00 0.00 C ATOM 475 CD1 LEU A 32 -6.861 -2.780 -0.476 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.066 -3.801 0.121 1.00 0.00 C ATOM 0 H LEU A 32 -8.288 -3.992 -4.111 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.273 -4.274 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.015 -2.438 -2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.138 -1.786 -1.699 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.752 -4.496 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.382 -3.368 0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.151 -2.605 -1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.185 -1.824 -0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.581 -4.390 0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.397 -2.850 0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -9.927 -4.348 -0.264 1.00 0.00 H new ATOM 488 N PRO A 33 -11.957 -2.358 -2.191 1.00 0.00 N ATOM 489 CA PRO A 33 -13.135 -1.518 -2.463 1.00 0.00 C ATOM 490 C PRO A 33 -12.854 -0.066 -2.082 1.00 0.00 C ATOM 491 O PRO A 33 -11.735 0.299 -1.773 1.00 0.00 O ATOM 492 CB PRO A 33 -14.196 -2.122 -1.548 1.00 0.00 C ATOM 493 CG PRO A 33 -13.439 -2.797 -0.433 1.00 0.00 C ATOM 494 CD PRO A 33 -11.972 -2.817 -0.803 1.00 0.00 C ATOM 0 HA PRO A 33 -13.428 -1.502 -3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.861 -1.351 -1.159 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.817 -2.837 -2.088 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.587 -2.262 0.505 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.807 -3.812 -0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.388 -2.161 -0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.549 -3.817 -0.708 1.00 0.00 H new ATOM 502 N ASP A 34 -13.867 0.761 -2.093 1.00 0.00 N ATOM 503 CA ASP A 34 -13.671 2.192 -1.725 1.00 0.00 C ATOM 504 C ASP A 34 -13.548 2.327 -0.206 1.00 0.00 C ATOM 505 O ASP A 34 -13.702 1.368 0.526 1.00 0.00 O ATOM 506 CB ASP A 34 -14.918 2.916 -2.232 1.00 0.00 C ATOM 507 CG ASP A 34 -14.624 4.412 -2.358 1.00 0.00 C ATOM 508 OD1 ASP A 34 -13.572 4.748 -2.878 1.00 0.00 O ATOM 509 OD2 ASP A 34 -15.456 5.197 -1.934 1.00 0.00 O ATOM 0 H ASP A 34 -14.823 0.505 -2.342 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.762 2.609 -2.159 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.219 2.511 -3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.749 2.755 -1.546 1.00 0.00 H new ATOM 514 N ASP A 35 -13.268 3.515 0.274 1.00 0.00 N ATOM 515 CA ASP A 35 -13.125 3.750 1.755 1.00 0.00 C ATOM 516 C ASP A 35 -11.902 3.016 2.335 1.00 0.00 C ATOM 517 O ASP A 35 -11.703 3.009 3.537 1.00 0.00 O ATOM 518 CB ASP A 35 -14.418 3.234 2.406 1.00 0.00 C ATOM 519 CG ASP A 35 -14.744 4.083 3.636 1.00 0.00 C ATOM 520 OD1 ASP A 35 -14.600 5.292 3.555 1.00 0.00 O ATOM 521 OD2 ASP A 35 -15.134 3.509 4.641 1.00 0.00 O ATOM 0 H ASP A 35 -13.130 4.346 -0.302 1.00 0.00 H new ATOM 0 HA ASP A 35 -12.970 4.810 1.955 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.240 3.279 1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.301 2.189 2.693 1.00 0.00 H new ATOM 526 N TRP A 36 -11.071 2.417 1.508 1.00 0.00 N ATOM 527 CA TRP A 36 -9.864 1.715 2.042 1.00 0.00 C ATOM 528 C TRP A 36 -8.691 2.705 2.197 1.00 0.00 C ATOM 529 O TRP A 36 -7.594 2.318 2.550 1.00 0.00 O ATOM 530 CB TRP A 36 -9.534 0.639 0.998 1.00 0.00 C ATOM 531 CG TRP A 36 -8.325 -0.132 1.432 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.342 -1.230 2.220 1.00 0.00 C ATOM 533 CD2 TRP A 36 -6.925 0.124 1.121 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.044 -1.656 2.421 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.136 -0.855 1.763 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.271 1.105 0.356 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -4.750 -0.864 1.654 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -4.872 1.099 0.240 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.113 0.116 0.890 1.00 0.00 C ATOM 0 H TRP A 36 -11.179 2.386 0.494 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.041 1.283 3.027 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.382 -0.035 0.875 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.353 1.103 0.028 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.227 -1.698 2.626 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.788 -2.465 2.987 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -6.848 1.868 -0.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.170 -1.624 2.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.378 1.855 -0.353 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.037 0.117 0.800 1.00 0.00 H new ATOM 550 N VAL A 37 -8.912 3.974 1.942 1.00 0.00 N ATOM 551 CA VAL A 37 -7.810 4.971 2.073 1.00 0.00 C ATOM 552 C VAL A 37 -7.334 5.029 3.526 1.00 0.00 C ATOM 553 O VAL A 37 -7.508 4.089 4.278 1.00 0.00 O ATOM 554 CB VAL A 37 -8.417 6.310 1.622 1.00 0.00 C ATOM 555 CG1 VAL A 37 -8.881 6.191 0.165 1.00 0.00 C ATOM 556 CG2 VAL A 37 -9.617 6.671 2.510 1.00 0.00 C ATOM 0 H VAL A 37 -9.810 4.359 1.649 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.938 4.716 1.470 1.00 0.00 H new ATOM 0 HB VAL A 37 -7.662 7.091 1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.312 7.139 -0.158 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.029 5.945 -0.469 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -9.632 5.405 0.085 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -10.039 7.621 2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -10.374 5.891 2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -9.290 6.758 3.546 1.00 0.00 H new ATOM 687 N GLU A 47 -3.596 6.758 -4.920 1.00 0.00 N ATOM 688 CA GLU A 47 -2.890 7.531 -3.856 1.00 0.00 C ATOM 689 C GLU A 47 -1.689 6.735 -3.333 1.00 0.00 C ATOM 690 O GLU A 47 -0.703 7.300 -2.896 1.00 0.00 O ATOM 691 CB GLU A 47 -3.929 7.723 -2.749 1.00 0.00 C ATOM 692 CG GLU A 47 -3.365 8.655 -1.675 1.00 0.00 C ATOM 693 CD GLU A 47 -4.214 8.546 -0.406 1.00 0.00 C ATOM 694 OE1 GLU A 47 -4.211 7.487 0.196 1.00 0.00 O ATOM 695 OE2 GLU A 47 -4.853 9.527 -0.060 1.00 0.00 O ATOM 0 HA GLU A 47 -2.505 8.483 -4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.845 8.142 -3.165 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.190 6.760 -2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.330 8.391 -1.457 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.362 9.683 -2.036 1.00 0.00 H new ATOM 702 N PHE A 48 -1.769 5.428 -3.375 1.00 0.00 N ATOM 703 CA PHE A 48 -0.640 4.585 -2.884 1.00 0.00 C ATOM 704 C PHE A 48 0.421 4.423 -3.976 1.00 0.00 C ATOM 705 O PHE A 48 0.385 5.082 -4.997 1.00 0.00 O ATOM 706 CB PHE A 48 -1.268 3.227 -2.563 1.00 0.00 C ATOM 707 CG PHE A 48 -1.845 3.242 -1.178 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.840 4.159 -0.824 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.379 2.319 -0.250 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.366 4.146 0.473 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.895 2.304 1.037 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.891 3.217 1.407 1.00 0.00 C ATOM 0 H PHE A 48 -2.572 4.908 -3.730 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.148 5.030 -2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.049 2.998 -3.288 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.517 2.441 -2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.201 4.874 -1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.613 1.612 -0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.136 4.850 0.753 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.528 1.587 1.756 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.291 3.204 2.410 1.00 0.00 H new ATOM 722 N GLU A 49 1.360 3.535 -3.766 1.00 0.00 N ATOM 723 CA GLU A 49 2.425 3.296 -4.772 1.00 0.00 C ATOM 724 C GLU A 49 3.062 1.925 -4.524 1.00 0.00 C ATOM 725 O GLU A 49 3.626 1.677 -3.474 1.00 0.00 O ATOM 726 CB GLU A 49 3.444 4.422 -4.561 1.00 0.00 C ATOM 727 CG GLU A 49 3.827 5.029 -5.914 1.00 0.00 C ATOM 728 CD GLU A 49 2.828 6.128 -6.281 1.00 0.00 C ATOM 729 OE1 GLU A 49 2.409 6.843 -5.388 1.00 0.00 O ATOM 730 OE2 GLU A 49 2.501 6.235 -7.452 1.00 0.00 O ATOM 0 H GLU A 49 1.430 2.960 -2.926 1.00 0.00 H new ATOM 0 HA GLU A 49 2.045 3.295 -5.794 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.023 5.190 -3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.331 4.034 -4.061 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.835 5.440 -5.868 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.833 4.256 -6.683 1.00 0.00 H new ATOM 737 N LYS A 50 2.969 1.030 -5.477 1.00 0.00 N ATOM 738 CA LYS A 50 3.560 -0.336 -5.296 1.00 0.00 C ATOM 739 C LYS A 50 5.046 -0.240 -4.935 1.00 0.00 C ATOM 740 O LYS A 50 5.638 0.822 -4.983 1.00 0.00 O ATOM 741 CB LYS A 50 3.386 -1.041 -6.645 1.00 0.00 C ATOM 742 CG LYS A 50 1.898 -1.114 -7.007 1.00 0.00 C ATOM 743 CD LYS A 50 1.578 -2.490 -7.602 1.00 0.00 C ATOM 744 CE LYS A 50 1.623 -2.410 -9.130 1.00 0.00 C ATOM 745 NZ LYS A 50 1.175 -3.751 -9.598 1.00 0.00 N ATOM 0 H LYS A 50 2.509 1.185 -6.374 1.00 0.00 H new ATOM 0 HA LYS A 50 3.072 -0.879 -4.487 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.932 -0.502 -7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.807 -2.045 -6.598 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.289 -0.940 -6.120 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.649 -0.331 -7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.296 -3.228 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.592 -2.819 -7.274 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.969 -1.622 -9.504 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.629 -2.184 -9.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.179 -3.775 -10.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.820 -4.480 -9.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.212 -3.936 -9.251 1.00 0.00 H new ATOM 759 N LEU A 51 5.645 -1.345 -4.574 1.00 0.00 N ATOM 760 CA LEU A 51 7.093 -1.331 -4.206 1.00 0.00 C ATOM 761 C LEU A 51 7.963 -1.335 -5.467 1.00 0.00 C ATOM 762 O LEU A 51 9.082 -0.858 -5.457 1.00 0.00 O ATOM 763 CB LEU A 51 7.310 -2.611 -3.398 1.00 0.00 C ATOM 764 CG LEU A 51 8.669 -2.550 -2.698 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.601 -3.326 -1.382 1.00 0.00 C ATOM 766 CD2 LEU A 51 9.734 -3.172 -3.603 1.00 0.00 C ATOM 0 H LEU A 51 5.194 -2.258 -4.518 1.00 0.00 H new ATOM 0 HA LEU A 51 7.365 -0.441 -3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.515 -2.728 -2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.266 -3.480 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 51 8.927 -1.511 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.569 -3.282 -0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.841 -2.884 -0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.344 -4.366 -1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.703 -3.130 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.476 -4.211 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.783 -2.619 -4.541 1.00 0.00 H new ATOM 778 N GLU A 52 7.459 -1.875 -6.550 1.00 0.00 N ATOM 779 CA GLU A 52 8.249 -1.920 -7.819 1.00 0.00 C ATOM 780 C GLU A 52 8.738 -0.518 -8.213 1.00 0.00 C ATOM 781 O GLU A 52 9.769 -0.363 -8.836 1.00 0.00 O ATOM 782 CB GLU A 52 7.289 -2.473 -8.880 1.00 0.00 C ATOM 783 CG GLU A 52 6.061 -1.563 -9.000 1.00 0.00 C ATOM 784 CD GLU A 52 5.168 -2.058 -10.140 1.00 0.00 C ATOM 785 OE1 GLU A 52 4.958 -3.256 -10.226 1.00 0.00 O ATOM 786 OE2 GLU A 52 4.710 -1.229 -10.909 1.00 0.00 O ATOM 0 H GLU A 52 6.529 -2.289 -6.609 1.00 0.00 H new ATOM 0 HA GLU A 52 9.139 -2.540 -7.713 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.797 -2.541 -9.842 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.979 -3.483 -8.611 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.504 -1.560 -8.063 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.373 -0.536 -9.188 1.00 0.00 H new