USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 397 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 SER OG : rot 82:sc= 1.1 USER MOD Set 1.2: A 43 THR OG1 : rot -149:sc= 0.685 USER MOD Set 2.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 134:sc= 0.137 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0235 USER MOD Single : A 3 MET CE :methyl 151:sc= 0 (180deg=-0.378) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -89:sc= 1.93 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0792 F(o=-4.2!,f=-0.079) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.504 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= -0.0126 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -157:sc= 1.2 (180deg=1.07) USER MOD Single : A 39 MET CE :methyl -135:sc= -0.182 (180deg=-0.843) USER MOD Single : A 44 THR OG1 : rot -140:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.325 K(o=-0.33,f=-5.6!) USER MOD Single : A 47 TYR OH : rot 180:sc= 1.61 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -2.22 K(o=-2.2,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.573 7.087 6.867 1.00 0.00 N ATOM 2 CA SER A 1 11.851 5.796 6.774 1.00 0.00 C ATOM 3 C SER A 1 12.835 4.643 6.635 1.00 0.00 C ATOM 4 O SER A 1 14.000 4.849 6.287 1.00 0.00 O ATOM 5 CB SER A 1 10.914 5.850 5.567 1.00 0.00 C ATOM 6 OG SER A 1 10.091 7.007 5.613 1.00 0.00 O ATOM 0 H1 SER A 1 12.124 7.782 6.237 1.00 0.00 H new ATOM 0 H2 SER A 1 12.539 7.434 7.847 1.00 0.00 H new ATOM 0 H3 SER A 1 13.564 6.952 6.582 1.00 0.00 H new ATOM 0 HA SER A 1 11.272 5.631 7.683 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.499 5.852 4.647 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.290 4.956 5.546 1.00 0.00 H new ATOM 0 HG SER A 1 9.502 7.021 4.830 1.00 0.00 H new ATOM 12 N TRP A 2 12.371 3.428 6.907 1.00 0.00 N ATOM 13 CA TRP A 2 13.223 2.252 6.806 1.00 0.00 C ATOM 14 C TRP A 2 13.412 1.865 5.342 1.00 0.00 C ATOM 15 O TRP A 2 14.351 2.316 4.687 1.00 0.00 O ATOM 16 CB TRP A 2 12.629 1.083 7.599 1.00 0.00 C ATOM 17 CG TRP A 2 13.561 -0.086 7.751 1.00 0.00 C ATOM 18 CD1 TRP A 2 13.225 -1.407 7.695 1.00 0.00 C ATOM 19 CD2 TRP A 2 14.969 -0.043 8.012 1.00 0.00 C ATOM 20 NE1 TRP A 2 14.341 -2.186 7.877 1.00 0.00 N ATOM 21 CE2 TRP A 2 15.421 -1.374 8.080 1.00 0.00 C ATOM 22 CE3 TRP A 2 15.894 0.986 8.190 1.00 0.00 C ATOM 23 CZ2 TRP A 2 16.756 -1.699 8.312 1.00 0.00 C ATOM 24 CZ3 TRP A 2 17.216 0.664 8.421 1.00 0.00 C ATOM 25 CH2 TRP A 2 17.637 -0.669 8.482 1.00 0.00 C ATOM 0 H TRP A 2 11.413 3.234 7.198 1.00 0.00 H new ATOM 0 HA TRP A 2 14.197 2.491 7.233 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.342 1.437 8.589 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.718 0.747 7.104 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.227 -1.785 7.531 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.361 -3.206 7.863 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.580 2.019 8.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 17.082 -2.728 8.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 17.939 1.455 8.557 1.00 0.00 H new ATOM 0 HH2 TRP A 2 18.678 -0.888 8.667 1.00 0.00 H new ATOM 36 N MET A 3 12.516 1.034 4.825 1.00 0.00 N ATOM 37 CA MET A 3 12.593 0.595 3.440 1.00 0.00 C ATOM 38 C MET A 3 11.581 1.340 2.575 1.00 0.00 C ATOM 39 O MET A 3 10.638 1.943 3.088 1.00 0.00 O ATOM 40 CB MET A 3 12.333 -0.904 3.356 1.00 0.00 C ATOM 41 CG MET A 3 13.328 -1.734 4.134 1.00 0.00 C ATOM 42 SD MET A 3 14.991 -1.655 3.446 1.00 0.00 S ATOM 43 CE MET A 3 15.868 -2.757 4.556 1.00 0.00 C ATOM 0 H MET A 3 11.727 0.651 5.346 1.00 0.00 H new ATOM 0 HA MET A 3 13.594 0.814 3.068 1.00 0.00 H new ATOM 0 HB2 MET A 3 11.330 -1.112 3.728 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.356 -1.210 2.310 1.00 0.00 H new ATOM 0 HG2 MET A 3 13.351 -1.391 5.168 1.00 0.00 H new ATOM 0 HG3 MET A 3 12.995 -2.772 4.150 1.00 0.00 H new ATOM 0 HE1 MET A 3 16.701 -3.219 4.027 1.00 0.00 H new ATOM 0 HE2 MET A 3 16.248 -2.190 5.406 1.00 0.00 H new ATOM 0 HE3 MET A 3 15.189 -3.532 4.911 1.00 0.00 H new ATOM 53 N SER A 4 11.773 1.271 1.267 1.00 0.00 N ATOM 54 CA SER A 4 10.875 1.913 0.319 1.00 0.00 C ATOM 55 C SER A 4 9.945 0.871 -0.278 1.00 0.00 C ATOM 56 O SER A 4 9.908 -0.273 0.183 1.00 0.00 O ATOM 57 CB SER A 4 11.676 2.612 -0.782 1.00 0.00 C ATOM 58 OG SER A 4 12.518 3.618 -0.239 1.00 0.00 O ATOM 0 H SER A 4 12.550 0.772 0.834 1.00 0.00 H new ATOM 0 HA SER A 4 10.281 2.666 0.837 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.279 1.879 -1.319 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.994 3.056 -1.507 1.00 0.00 H new ATOM 0 HG SER A 4 13.020 4.049 -0.962 1.00 0.00 H new ATOM 64 N THR A 5 9.188 1.257 -1.289 1.00 0.00 N ATOM 65 CA THR A 5 8.262 0.337 -1.916 1.00 0.00 C ATOM 66 C THR A 5 8.935 -0.569 -2.943 1.00 0.00 C ATOM 67 O THR A 5 9.959 -0.229 -3.544 1.00 0.00 O ATOM 68 CB THR A 5 7.110 1.096 -2.570 1.00 0.00 C ATOM 69 OG1 THR A 5 7.576 2.275 -3.212 1.00 0.00 O ATOM 70 CG2 THR A 5 6.016 1.482 -1.591 1.00 0.00 C ATOM 0 H THR A 5 9.197 2.195 -1.690 1.00 0.00 H new ATOM 0 HA THR A 5 7.875 -0.302 -1.123 1.00 0.00 H new ATOM 0 HB THR A 5 6.685 0.407 -3.300 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.567 3.020 -2.575 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.228 2.018 -2.119 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.601 0.583 -1.136 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.433 2.123 -0.814 1.00 0.00 H new ATOM 78 N VAL A 6 8.305 -1.712 -3.136 1.00 0.00 N ATOM 79 CA VAL A 6 8.708 -2.730 -4.072 1.00 0.00 C ATOM 80 C VAL A 6 7.438 -3.094 -4.802 1.00 0.00 C ATOM 81 O VAL A 6 6.386 -2.724 -4.334 1.00 0.00 O ATOM 82 CB VAL A 6 9.330 -3.946 -3.318 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.946 -3.944 -1.846 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.936 -5.280 -3.920 1.00 0.00 C ATOM 0 H VAL A 6 7.462 -1.962 -2.619 1.00 0.00 H new ATOM 0 HA VAL A 6 9.479 -2.395 -4.765 1.00 0.00 H new ATOM 0 HB VAL A 6 10.409 -3.828 -3.421 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.396 -4.805 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.305 -3.027 -1.378 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.861 -3.998 -1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.400 -6.087 -3.352 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.852 -5.389 -3.886 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.273 -5.325 -4.956 1.00 0.00 H new ATOM 94 N GLY A 7 7.483 -3.759 -5.932 1.00 0.00 N ATOM 95 CA GLY A 7 6.223 -4.056 -6.592 1.00 0.00 C ATOM 96 C GLY A 7 5.535 -2.782 -7.051 1.00 0.00 C ATOM 97 O GLY A 7 6.200 -1.778 -7.325 1.00 0.00 O ATOM 0 H GLY A 7 8.327 -4.092 -6.398 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.402 -4.706 -7.449 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.570 -4.600 -5.909 1.00 0.00 H new ATOM 101 N GLY A 8 4.204 -2.816 -7.085 1.00 0.00 N ATOM 102 CA GLY A 8 3.405 -1.655 -7.460 1.00 0.00 C ATOM 103 C GLY A 8 3.855 -0.962 -8.730 1.00 0.00 C ATOM 104 O GLY A 8 4.420 -1.586 -9.631 1.00 0.00 O ATOM 0 H GLY A 8 3.654 -3.644 -6.855 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.368 -1.968 -7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.428 -0.935 -6.642 1.00 0.00 H new ATOM 108 N ASN A 9 3.615 0.343 -8.797 1.00 0.00 N ATOM 109 CA ASN A 9 4.022 1.128 -9.957 1.00 0.00 C ATOM 110 C ASN A 9 4.782 2.384 -9.541 1.00 0.00 C ATOM 111 O ASN A 9 5.327 3.093 -10.387 1.00 0.00 O ATOM 112 CB ASN A 9 2.837 1.468 -10.885 1.00 0.00 C ATOM 113 CG ASN A 9 1.689 2.238 -10.249 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.786 2.508 -8.972 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.714 2.581 -10.918 1.00 0.00 N flip ATOM 0 H ASN A 9 3.144 0.877 -8.067 1.00 0.00 H new ATOM 0 HA ASN A 9 4.702 0.502 -10.535 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.215 2.049 -11.726 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.442 0.537 -11.292 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.672 2.354 -11.911 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.051 3.093 -10.479 1.00 0.00 H new ATOM 122 N SER A 10 4.839 2.646 -8.236 1.00 0.00 N ATOM 123 CA SER A 10 5.559 3.801 -7.726 1.00 0.00 C ATOM 124 C SER A 10 7.056 3.498 -7.704 1.00 0.00 C ATOM 125 O SER A 10 7.858 4.255 -8.250 1.00 0.00 O ATOM 126 CB SER A 10 5.060 4.145 -6.323 1.00 0.00 C ATOM 127 OG SER A 10 3.654 3.980 -6.246 1.00 0.00 O ATOM 0 H SER A 10 4.395 2.073 -7.518 1.00 0.00 H new ATOM 0 HA SER A 10 5.382 4.658 -8.375 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.549 3.505 -5.589 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.326 5.173 -6.077 1.00 0.00 H new ATOM 0 HG SER A 10 3.443 3.034 -6.100 1.00 0.00 H new ATOM 133 N GLY A 11 7.410 2.363 -7.095 1.00 0.00 N ATOM 134 CA GLY A 11 8.800 1.930 -7.028 1.00 0.00 C ATOM 135 C GLY A 11 9.737 2.941 -6.396 1.00 0.00 C ATOM 136 O GLY A 11 10.558 3.548 -7.085 1.00 0.00 O ATOM 0 H GLY A 11 6.750 1.730 -6.643 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.852 1.000 -6.462 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.149 1.709 -8.037 1.00 0.00 H new ATOM 140 N GLY A 12 9.640 3.116 -5.089 1.00 0.00 N ATOM 141 CA GLY A 12 10.518 4.052 -4.421 1.00 0.00 C ATOM 142 C GLY A 12 9.809 4.906 -3.398 1.00 0.00 C ATOM 143 O GLY A 12 10.333 5.133 -2.312 1.00 0.00 O ATOM 0 H GLY A 12 8.977 2.633 -4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.321 3.501 -3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.983 4.699 -5.165 1.00 0.00 H new ATOM 147 N ALA A 13 8.623 5.392 -3.742 1.00 0.00 N ATOM 148 CA ALA A 13 7.865 6.237 -2.828 1.00 0.00 C ATOM 149 C ALA A 13 7.420 5.466 -1.595 1.00 0.00 C ATOM 150 O ALA A 13 6.933 4.344 -1.697 1.00 0.00 O ATOM 151 CB ALA A 13 6.654 6.843 -3.514 1.00 0.00 C ATOM 0 H ALA A 13 8.169 5.218 -4.638 1.00 0.00 H new ATOM 0 HA ALA A 13 8.531 7.041 -2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.110 7.468 -2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.980 7.451 -4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.002 6.046 -3.871 1.00 0.00 H new ATOM 157 N PRO A 14 7.576 6.068 -0.415 1.00 0.00 N ATOM 158 CA PRO A 14 7.177 5.450 0.853 1.00 0.00 C ATOM 159 C PRO A 14 5.666 5.264 0.932 1.00 0.00 C ATOM 160 O PRO A 14 4.913 6.005 0.299 1.00 0.00 O ATOM 161 CB PRO A 14 7.625 6.456 1.921 1.00 0.00 C ATOM 162 CG PRO A 14 8.517 7.432 1.224 1.00 0.00 C ATOM 163 CD PRO A 14 8.137 7.409 -0.230 1.00 0.00 C ATOM 0 HA PRO A 14 7.619 4.461 0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.767 6.961 2.365 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.154 5.954 2.731 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.394 8.432 1.639 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.564 7.159 1.354 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.409 8.185 -0.467 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.001 7.575 -0.873 1.00 0.00 H new ATOM 171 N CYS A 15 5.218 4.298 1.717 1.00 0.00 N ATOM 172 CA CYS A 15 3.784 4.065 1.863 1.00 0.00 C ATOM 173 C CYS A 15 3.176 5.170 2.726 1.00 0.00 C ATOM 174 O CYS A 15 3.724 5.518 3.772 1.00 0.00 O ATOM 175 CB CYS A 15 3.503 2.716 2.531 1.00 0.00 C ATOM 176 SG CYS A 15 4.544 1.333 1.956 1.00 0.00 S ATOM 0 H CYS A 15 5.813 3.669 2.257 1.00 0.00 H new ATOM 0 HA CYS A 15 3.341 4.063 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.636 2.827 3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.458 2.457 2.364 1.00 0.00 H new ATOM 181 N VAL A 16 2.048 5.715 2.305 1.00 0.00 N ATOM 182 CA VAL A 16 1.394 6.765 3.072 1.00 0.00 C ATOM 183 C VAL A 16 0.324 6.173 3.978 1.00 0.00 C ATOM 184 O VAL A 16 -0.678 5.640 3.505 1.00 0.00 O ATOM 185 CB VAL A 16 0.760 7.839 2.160 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.002 8.875 2.978 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.828 8.513 1.316 1.00 0.00 C ATOM 0 H VAL A 16 1.568 5.452 1.444 1.00 0.00 H new ATOM 0 HA VAL A 16 2.163 7.246 3.676 1.00 0.00 H new ATOM 0 HB VAL A 16 0.050 7.343 1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.437 9.618 2.310 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.796 8.383 3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.682 9.366 3.671 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.366 9.267 0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.561 8.988 1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.325 7.768 0.695 1.00 0.00 H new ATOM 197 N PHE A 17 0.548 6.268 5.282 1.00 0.00 N ATOM 198 CA PHE A 17 -0.391 5.756 6.255 1.00 0.00 C ATOM 199 C PHE A 17 -0.911 6.882 7.140 1.00 0.00 C ATOM 200 O PHE A 17 -0.155 7.763 7.543 1.00 0.00 O ATOM 201 CB PHE A 17 0.268 4.698 7.128 1.00 0.00 C ATOM 202 CG PHE A 17 0.653 3.447 6.401 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.290 2.682 5.736 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.964 3.030 6.404 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.080 1.521 5.086 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.346 1.873 5.757 1.00 0.00 C ATOM 207 CZ PHE A 17 1.404 1.110 5.094 1.00 0.00 C ATOM 0 H PHE A 17 1.379 6.699 5.686 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.224 5.309 5.713 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.160 5.126 7.586 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.413 4.438 7.938 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.323 2.996 5.725 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.707 3.619 6.922 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.664 0.932 4.570 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.381 1.564 5.769 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.696 0.202 4.587 1.00 0.00 H new ATOM 217 N PRO A 18 -2.211 6.856 7.459 1.00 0.00 N ATOM 218 CA PRO A 18 -3.109 5.818 6.988 1.00 0.00 C ATOM 219 C PRO A 18 -3.707 6.143 5.628 1.00 0.00 C ATOM 220 O PRO A 18 -4.169 7.263 5.392 1.00 0.00 O ATOM 221 CB PRO A 18 -4.201 5.789 8.054 1.00 0.00 C ATOM 222 CG PRO A 18 -4.170 7.129 8.732 1.00 0.00 C ATOM 223 CD PRO A 18 -2.908 7.842 8.300 1.00 0.00 C ATOM 0 HA PRO A 18 -2.596 4.866 6.853 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.177 5.604 7.605 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.023 4.987 8.771 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.049 7.713 8.462 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.188 7.009 9.815 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.134 8.752 7.744 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.302 8.135 9.157 1.00 0.00 H new ATOM 231 N PHE A 19 -3.743 5.156 4.747 1.00 0.00 N ATOM 232 CA PHE A 19 -4.341 5.370 3.439 1.00 0.00 C ATOM 233 C PHE A 19 -5.723 4.757 3.435 1.00 0.00 C ATOM 234 O PHE A 19 -6.255 4.418 4.488 1.00 0.00 O ATOM 235 CB PHE A 19 -3.477 4.838 2.275 1.00 0.00 C ATOM 236 CG PHE A 19 -3.312 3.342 2.185 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.411 2.674 2.992 1.00 0.00 C ATOM 238 CD2 PHE A 19 -4.039 2.611 1.257 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.237 1.306 2.876 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.870 1.246 1.140 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.966 0.591 1.950 1.00 0.00 C ATOM 0 H PHE A 19 -3.374 4.219 4.908 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.409 6.444 3.268 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.912 5.190 1.340 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.486 5.286 2.354 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.836 3.226 3.721 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.747 3.117 0.617 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.528 0.797 3.513 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.446 0.691 0.414 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.830 -0.477 1.859 1.00 0.00 H new ATOM 251 N THR A 20 -6.327 4.634 2.281 1.00 0.00 N ATOM 252 CA THR A 20 -7.661 4.071 2.202 1.00 0.00 C ATOM 253 C THR A 20 -7.855 3.355 0.883 1.00 0.00 C ATOM 254 O THR A 20 -7.620 3.923 -0.190 1.00 0.00 O ATOM 255 CB THR A 20 -8.705 5.184 2.383 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.509 5.863 3.612 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.131 4.694 2.369 1.00 0.00 C ATOM 0 H THR A 20 -5.925 4.912 1.386 1.00 0.00 H new ATOM 0 HA THR A 20 -7.789 3.341 3.001 1.00 0.00 H new ATOM 0 HB THR A 20 -8.557 5.843 1.528 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.183 6.568 3.707 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.807 5.538 2.502 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.340 4.209 1.415 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.278 3.980 3.179 1.00 0.00 H new ATOM 265 N PHE A 21 -8.267 2.100 0.967 1.00 0.00 N ATOM 266 CA PHE A 21 -8.482 1.298 -0.217 1.00 0.00 C ATOM 267 C PHE A 21 -9.886 0.774 -0.263 1.00 0.00 C ATOM 268 O PHE A 21 -10.349 0.145 0.690 1.00 0.00 O ATOM 269 CB PHE A 21 -7.558 0.097 -0.226 1.00 0.00 C ATOM 270 CG PHE A 21 -7.486 -0.648 -1.534 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.952 -0.060 -2.662 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.903 -1.966 -1.619 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.816 -0.770 -3.838 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.785 -2.674 -2.793 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.234 -2.082 -3.906 1.00 0.00 C ATOM 0 H PHE A 21 -8.458 1.618 1.846 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.287 1.942 -1.074 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.554 0.429 0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.881 -0.596 0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.635 0.972 -2.624 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.328 -2.446 -0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.381 -0.297 -4.706 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.126 -3.698 -2.841 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.130 -2.640 -4.825 1.00 0.00 H new ATOM 285 N LEU A 22 -10.502 0.945 -1.415 1.00 0.00 N ATOM 286 CA LEU A 22 -11.811 0.423 -1.707 1.00 0.00 C ATOM 287 C LEU A 22 -12.801 0.572 -0.547 1.00 0.00 C ATOM 288 O LEU A 22 -13.685 -0.268 -0.368 1.00 0.00 O ATOM 289 CB LEU A 22 -11.575 -1.025 -2.086 1.00 0.00 C ATOM 290 CG LEU A 22 -11.074 -1.266 -3.512 1.00 0.00 C ATOM 291 CD1 LEU A 22 -9.915 -0.387 -3.855 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.751 -2.732 -3.726 1.00 0.00 C ATOM 0 H LEU A 22 -10.091 1.465 -2.190 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.286 0.985 -2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.852 -1.450 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.507 -1.573 -1.951 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.879 -0.997 -4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.592 -0.592 -4.876 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.214 0.658 -3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.092 -0.585 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.397 -2.881 -4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.976 -3.040 -3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.648 -3.330 -3.562 1.00 0.00 H new ATOM 304 N GLY A 23 -12.662 1.655 0.219 1.00 0.00 N ATOM 305 CA GLY A 23 -13.567 1.898 1.329 1.00 0.00 C ATOM 306 C GLY A 23 -12.964 1.717 2.716 1.00 0.00 C ATOM 307 O GLY A 23 -13.544 2.194 3.695 1.00 0.00 O ATOM 0 H GLY A 23 -11.941 2.365 0.090 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.949 2.915 1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.421 1.228 1.233 1.00 0.00 H new ATOM 311 N ASN A 24 -11.833 1.022 2.841 1.00 0.00 N ATOM 312 CA ASN A 24 -11.246 0.803 4.153 1.00 0.00 C ATOM 313 C ASN A 24 -9.924 1.533 4.319 1.00 0.00 C ATOM 314 O ASN A 24 -9.042 1.443 3.469 1.00 0.00 O ATOM 315 CB ASN A 24 -11.013 -0.682 4.376 1.00 0.00 C ATOM 316 CG ASN A 24 -12.237 -1.520 4.092 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.254 -1.411 4.777 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.152 -2.354 3.068 1.00 0.00 N ATOM 0 H ASN A 24 -11.317 0.610 2.063 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.950 1.196 4.887 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.195 -1.016 3.738 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.700 -0.844 5.407 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.950 -2.939 2.819 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.289 -2.412 2.527 1.00 0.00 H new ATOM 325 N LYS A 25 -9.780 2.235 5.432 1.00 0.00 N ATOM 326 CA LYS A 25 -8.571 2.952 5.731 1.00 0.00 C ATOM 327 C LYS A 25 -7.516 1.972 6.233 1.00 0.00 C ATOM 328 O LYS A 25 -7.776 1.197 7.155 1.00 0.00 O ATOM 329 CB LYS A 25 -8.886 3.999 6.783 1.00 0.00 C ATOM 330 CG LYS A 25 -10.069 4.874 6.413 1.00 0.00 C ATOM 331 CD LYS A 25 -10.281 5.978 7.427 1.00 0.00 C ATOM 332 CE LYS A 25 -9.158 7.011 7.370 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.379 8.141 8.309 1.00 0.00 N ATOM 0 H LYS A 25 -10.503 2.318 6.147 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.181 3.445 4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.091 3.503 7.732 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.009 4.628 6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.906 5.310 5.427 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.969 4.262 6.346 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.237 6.467 7.240 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.333 5.550 8.428 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.210 6.527 7.605 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.075 7.397 6.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.590 8.815 8.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.270 8.622 8.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.432 7.778 9.282 1.00 0.00 H new ATOM 347 N TYR A 26 -6.335 1.984 5.623 1.00 0.00 N ATOM 348 CA TYR A 26 -5.290 1.072 6.020 1.00 0.00 C ATOM 349 C TYR A 26 -4.141 1.806 6.667 1.00 0.00 C ATOM 350 O TYR A 26 -3.515 2.681 6.070 1.00 0.00 O ATOM 351 CB TYR A 26 -4.796 0.275 4.827 1.00 0.00 C ATOM 352 CG TYR A 26 -5.886 -0.510 4.130 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.955 -1.046 4.838 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.836 -0.735 2.768 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.931 -1.778 4.203 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.811 -1.463 2.131 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.857 -1.984 2.850 1.00 0.00 C ATOM 358 OH TYR A 26 -8.833 -2.713 2.212 1.00 0.00 O ATOM 0 H TYR A 26 -6.087 2.613 4.859 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.710 0.384 6.754 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.336 0.956 4.111 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.018 -0.414 5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.020 -0.885 5.904 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.015 -0.331 2.194 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.754 -2.189 4.769 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.754 -1.625 1.065 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.630 -2.764 1.255 1.00 0.00 H new ATOM 368 N GLU A 27 -3.875 1.422 7.892 1.00 0.00 N ATOM 369 CA GLU A 27 -2.807 2.002 8.677 1.00 0.00 C ATOM 370 C GLU A 27 -1.545 1.160 8.552 1.00 0.00 C ATOM 371 O GLU A 27 -0.445 1.598 8.891 1.00 0.00 O ATOM 372 CB GLU A 27 -3.256 2.104 10.124 1.00 0.00 C ATOM 373 CG GLU A 27 -4.372 3.116 10.342 1.00 0.00 C ATOM 374 CD GLU A 27 -4.859 3.152 11.770 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.364 2.354 12.591 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.740 3.977 12.071 1.00 0.00 O ATOM 0 H GLU A 27 -4.397 0.692 8.378 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.576 3.001 8.307 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.593 1.124 10.462 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.402 2.378 10.743 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.018 4.107 10.059 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.207 2.876 9.684 1.00 0.00 H new ATOM 383 N SER A 28 -1.722 -0.043 8.042 1.00 0.00 N ATOM 384 CA SER A 28 -0.635 -0.968 7.828 1.00 0.00 C ATOM 385 C SER A 28 -0.719 -1.495 6.405 1.00 0.00 C ATOM 386 O SER A 28 -1.580 -1.064 5.636 1.00 0.00 O ATOM 387 CB SER A 28 -0.746 -2.113 8.828 1.00 0.00 C ATOM 388 OG SER A 28 -2.079 -2.597 8.902 1.00 0.00 O ATOM 0 H SER A 28 -2.634 -0.406 7.763 1.00 0.00 H new ATOM 0 HA SER A 28 0.324 -0.471 7.972 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.077 -2.922 8.535 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.423 -1.773 9.812 1.00 0.00 H new ATOM 0 HG SER A 28 -2.125 -3.332 9.549 1.00 0.00 H new ATOM 394 N CYS A 29 0.144 -2.436 6.041 1.00 0.00 N ATOM 395 CA CYS A 29 0.089 -2.995 4.705 1.00 0.00 C ATOM 396 C CYS A 29 -1.193 -3.789 4.533 1.00 0.00 C ATOM 397 O CYS A 29 -1.892 -4.089 5.501 1.00 0.00 O ATOM 398 CB CYS A 29 1.297 -3.881 4.420 1.00 0.00 C ATOM 399 SG CYS A 29 2.891 -2.989 4.384 1.00 0.00 S ATOM 0 H CYS A 29 0.874 -2.819 6.641 1.00 0.00 H new ATOM 0 HA CYS A 29 0.106 -2.171 3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.348 -4.661 5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.150 -4.378 3.461 1.00 0.00 H new ATOM 404 N THR A 30 -1.506 -4.113 3.303 1.00 0.00 N ATOM 405 CA THR A 30 -2.717 -4.853 2.999 1.00 0.00 C ATOM 406 C THR A 30 -2.482 -5.774 1.819 1.00 0.00 C ATOM 407 O THR A 30 -1.523 -5.610 1.073 1.00 0.00 O ATOM 408 CB THR A 30 -3.864 -3.881 2.663 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.077 -4.584 2.489 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.612 -3.085 1.397 1.00 0.00 C ATOM 0 H THR A 30 -0.939 -3.877 2.489 1.00 0.00 H new ATOM 0 HA THR A 30 -2.989 -5.445 3.873 1.00 0.00 H new ATOM 0 HB THR A 30 -3.923 -3.193 3.506 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.831 -3.967 2.596 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.454 -2.418 1.213 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.702 -2.496 1.512 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.498 -3.767 0.555 1.00 0.00 H new ATOM 418 N SER A 31 -3.386 -6.706 1.628 1.00 0.00 N ATOM 419 CA SER A 31 -3.319 -7.618 0.510 1.00 0.00 C ATOM 420 C SER A 31 -4.601 -7.458 -0.291 1.00 0.00 C ATOM 421 O SER A 31 -5.040 -8.359 -1.010 1.00 0.00 O ATOM 422 CB SER A 31 -3.117 -9.047 1.004 1.00 0.00 C ATOM 423 OG SER A 31 -3.916 -9.318 2.143 1.00 0.00 O ATOM 0 H SER A 31 -4.187 -6.853 2.242 1.00 0.00 H new ATOM 0 HA SER A 31 -2.467 -7.393 -0.132 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.367 -9.748 0.207 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.067 -9.204 1.249 1.00 0.00 H new ATOM 0 HG SER A 31 -3.766 -10.241 2.435 1.00 0.00 H new ATOM 429 N ALA A 32 -5.189 -6.275 -0.124 1.00 0.00 N ATOM 430 CA ALA A 32 -6.434 -5.896 -0.775 1.00 0.00 C ATOM 431 C ALA A 32 -6.279 -5.788 -2.279 1.00 0.00 C ATOM 432 O ALA A 32 -5.276 -5.287 -2.772 1.00 0.00 O ATOM 433 CB ALA A 32 -6.916 -4.563 -0.210 1.00 0.00 C ATOM 0 H ALA A 32 -4.806 -5.545 0.477 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.167 -6.678 -0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.849 -4.277 -0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.082 -4.661 0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.162 -3.797 -0.392 1.00 0.00 H new ATOM 439 N GLY A 33 -7.283 -6.260 -2.999 1.00 0.00 N ATOM 440 CA GLY A 33 -7.251 -6.207 -4.444 1.00 0.00 C ATOM 441 C GLY A 33 -6.297 -7.217 -5.042 1.00 0.00 C ATOM 442 O GLY A 33 -6.246 -7.371 -6.261 1.00 0.00 O ATOM 0 H GLY A 33 -8.124 -6.681 -2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.254 -6.385 -4.833 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.960 -5.206 -4.761 1.00 0.00 H new ATOM 446 N ARG A 34 -5.532 -7.910 -4.201 1.00 0.00 N ATOM 447 CA ARG A 34 -4.591 -8.893 -4.700 1.00 0.00 C ATOM 448 C ARG A 34 -5.140 -10.302 -4.556 1.00 0.00 C ATOM 449 O ARG A 34 -5.596 -10.897 -5.534 1.00 0.00 O ATOM 450 CB ARG A 34 -3.251 -8.792 -3.972 1.00 0.00 C ATOM 451 CG ARG A 34 -2.585 -7.431 -4.067 1.00 0.00 C ATOM 452 CD ARG A 34 -1.068 -7.564 -4.078 1.00 0.00 C ATOM 453 NE ARG A 34 -0.614 -8.430 -5.164 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.654 -8.102 -6.462 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.098 -6.910 -6.844 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.267 -8.976 -7.381 1.00 0.00 N ATOM 0 H ARG A 34 -5.549 -7.807 -3.186 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.436 -8.681 -5.758 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.404 -9.035 -2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.574 -9.543 -4.378 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.915 -6.923 -4.973 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.893 -6.812 -3.224 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.616 -6.578 -4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.730 -7.968 -3.124 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.241 -9.347 -4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.412 -6.235 -6.147 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.125 -6.669 -7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.062 -9.900 -7.100 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.298 -8.725 -8.369 1.00 0.00 H new ATOM 470 N SER A 35 -5.063 -10.835 -3.333 1.00 0.00 N ATOM 471 CA SER A 35 -5.524 -12.192 -3.028 1.00 0.00 C ATOM 472 C SER A 35 -4.651 -13.215 -3.754 1.00 0.00 C ATOM 473 O SER A 35 -5.008 -14.391 -3.874 1.00 0.00 O ATOM 474 CB SER A 35 -6.998 -12.364 -3.418 1.00 0.00 C ATOM 475 OG SER A 35 -7.792 -11.306 -2.897 1.00 0.00 O ATOM 0 H SER A 35 -4.680 -10.339 -2.528 1.00 0.00 H new ATOM 0 HA SER A 35 -5.438 -12.358 -1.954 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.089 -12.391 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.368 -13.319 -3.043 1.00 0.00 H new ATOM 0 HG SER A 35 -8.727 -11.438 -3.161 1.00 0.00 H new ATOM 481 N ASP A 36 -3.507 -12.751 -4.242 1.00 0.00 N ATOM 482 CA ASP A 36 -2.580 -13.598 -4.960 1.00 0.00 C ATOM 483 C ASP A 36 -1.511 -14.120 -4.019 1.00 0.00 C ATOM 484 O ASP A 36 -1.033 -15.245 -4.156 1.00 0.00 O ATOM 485 CB ASP A 36 -1.962 -12.810 -6.113 1.00 0.00 C ATOM 486 CG ASP A 36 -0.719 -12.040 -5.731 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.800 -11.165 -4.849 1.00 0.00 O ATOM 488 OD2 ASP A 36 0.340 -12.308 -6.323 1.00 0.00 O ATOM 0 H ASP A 36 -3.203 -11.782 -4.149 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.111 -14.457 -5.370 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.717 -13.499 -6.921 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.704 -12.113 -6.503 1.00 0.00 H new ATOM 493 N GLY A 37 -1.157 -13.288 -3.061 1.00 0.00 N ATOM 494 CA GLY A 37 -0.156 -13.650 -2.082 1.00 0.00 C ATOM 495 C GLY A 37 0.531 -12.453 -1.460 1.00 0.00 C ATOM 496 O GLY A 37 0.406 -12.218 -0.254 1.00 0.00 O ATOM 0 H GLY A 37 -1.550 -12.354 -2.940 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.624 -14.241 -1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.593 -14.285 -2.555 1.00 0.00 H new ATOM 500 N LYS A 38 1.281 -11.710 -2.269 1.00 0.00 N ATOM 501 CA LYS A 38 2.018 -10.555 -1.799 1.00 0.00 C ATOM 502 C LYS A 38 1.122 -9.461 -1.237 1.00 0.00 C ATOM 503 O LYS A 38 -0.015 -9.272 -1.672 1.00 0.00 O ATOM 504 CB LYS A 38 2.847 -9.986 -2.943 1.00 0.00 C ATOM 505 CG LYS A 38 3.855 -10.979 -3.507 1.00 0.00 C ATOM 506 CD LYS A 38 3.263 -11.944 -4.522 1.00 0.00 C ATOM 507 CE LYS A 38 3.340 -11.379 -5.933 1.00 0.00 C ATOM 508 NZ LYS A 38 2.887 -12.365 -6.939 1.00 0.00 N ATOM 0 H LYS A 38 1.391 -11.896 -3.266 1.00 0.00 H new ATOM 0 HA LYS A 38 2.657 -10.896 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.179 -9.664 -3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.377 -9.100 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.670 -10.428 -3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.287 -11.550 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.797 -12.893 -4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.224 -12.151 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.726 -10.481 -6.000 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.366 -11.081 -6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.297 -12.130 -7.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.195 -13.317 -6.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.849 -12.342 -7.004 1.00 0.00 H new ATOM 522 N MET A 39 1.675 -8.729 -0.275 1.00 0.00 N ATOM 523 CA MET A 39 0.988 -7.624 0.354 1.00 0.00 C ATOM 524 C MET A 39 1.565 -6.321 -0.182 1.00 0.00 C ATOM 525 O MET A 39 2.676 -6.306 -0.707 1.00 0.00 O ATOM 526 CB MET A 39 1.156 -7.695 1.870 1.00 0.00 C ATOM 527 CG MET A 39 0.806 -9.046 2.466 1.00 0.00 C ATOM 528 SD MET A 39 1.235 -9.158 4.213 1.00 0.00 S ATOM 529 CE MET A 39 3.021 -9.019 4.137 1.00 0.00 C ATOM 0 H MET A 39 2.615 -8.892 0.086 1.00 0.00 H new ATOM 0 HA MET A 39 -0.077 -7.673 0.127 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.189 -7.454 2.123 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.529 -6.932 2.331 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.262 -9.228 2.344 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.328 -9.829 1.916 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.472 -9.770 4.785 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.355 -9.177 3.112 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.323 -8.025 4.468 1.00 0.00 H new ATOM 539 N TRP A 40 0.821 -5.235 -0.070 1.00 0.00 N ATOM 540 CA TRP A 40 1.287 -3.949 -0.575 1.00 0.00 C ATOM 541 C TRP A 40 0.876 -2.794 0.338 1.00 0.00 C ATOM 542 O TRP A 40 0.472 -2.995 1.483 1.00 0.00 O ATOM 543 CB TRP A 40 0.755 -3.705 -1.994 1.00 0.00 C ATOM 544 CG TRP A 40 -0.741 -3.723 -2.070 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.569 -4.796 -1.928 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.590 -2.591 -2.257 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.876 -4.401 -2.036 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.915 -3.052 -2.234 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.356 -1.235 -2.447 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -4.001 -2.202 -2.387 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.432 -0.390 -2.599 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.740 -0.875 -2.568 1.00 0.00 C ATOM 0 H TRP A 40 -0.103 -5.214 0.362 1.00 0.00 H new ATOM 0 HA TRP A 40 2.376 -3.987 -0.597 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.120 -2.742 -2.352 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.156 -4.467 -2.662 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.242 -5.811 -1.755 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.688 -5.016 -1.978 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.347 -0.850 -2.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -5.014 -2.576 -2.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.261 0.666 -2.745 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.563 -0.186 -2.690 1.00 0.00 H new ATOM 563 N CYS A 41 0.999 -1.587 -0.192 1.00 0.00 N ATOM 564 CA CYS A 41 0.667 -0.365 0.520 1.00 0.00 C ATOM 565 C CYS A 41 0.473 0.752 -0.494 1.00 0.00 C ATOM 566 O CYS A 41 1.067 0.717 -1.572 1.00 0.00 O ATOM 567 CB CYS A 41 1.806 0.023 1.473 1.00 0.00 C ATOM 568 SG CYS A 41 3.395 0.315 0.622 1.00 0.00 S ATOM 0 H CYS A 41 1.337 -1.428 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.243 -0.523 1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.523 0.924 2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.938 -0.768 2.211 1.00 0.00 H new ATOM 573 N ALA A 42 -0.332 1.749 -0.166 1.00 0.00 N ATOM 574 CA ALA A 42 -0.527 2.861 -1.082 1.00 0.00 C ATOM 575 C ALA A 42 0.547 3.896 -0.850 1.00 0.00 C ATOM 576 O ALA A 42 1.025 4.062 0.272 1.00 0.00 O ATOM 577 CB ALA A 42 -1.894 3.493 -0.916 1.00 0.00 C ATOM 0 H ALA A 42 -0.852 1.812 0.709 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.463 2.476 -2.100 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.000 4.320 -1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.665 2.748 -1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.001 3.866 0.103 1.00 0.00 H new ATOM 583 N THR A 43 0.925 4.589 -1.902 1.00 0.00 N ATOM 584 CA THR A 43 1.945 5.611 -1.796 1.00 0.00 C ATOM 585 C THR A 43 1.297 6.994 -1.802 1.00 0.00 C ATOM 586 O THR A 43 1.975 8.024 -1.830 1.00 0.00 O ATOM 587 CB THR A 43 2.963 5.425 -2.920 1.00 0.00 C ATOM 588 OG1 THR A 43 2.365 5.607 -4.194 1.00 0.00 O ATOM 589 CG2 THR A 43 3.569 4.036 -2.900 1.00 0.00 C ATOM 0 H THR A 43 0.543 4.464 -2.839 1.00 0.00 H new ATOM 0 HA THR A 43 2.482 5.521 -0.852 1.00 0.00 H new ATOM 0 HB THR A 43 3.737 6.174 -2.753 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.825 5.047 -4.854 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.288 3.941 -3.714 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.074 3.873 -1.948 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.781 3.293 -3.024 1.00 0.00 H new ATOM 597 N THR A 44 -0.029 6.986 -1.731 1.00 0.00 N ATOM 598 CA THR A 44 -0.826 8.198 -1.679 1.00 0.00 C ATOM 599 C THR A 44 -1.813 8.085 -0.517 1.00 0.00 C ATOM 600 O THR A 44 -2.183 6.974 -0.126 1.00 0.00 O ATOM 601 CB THR A 44 -1.570 8.420 -3.004 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.348 7.286 -3.351 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.652 8.714 -4.171 1.00 0.00 C ATOM 0 H THR A 44 -0.582 6.129 -1.708 1.00 0.00 H new ATOM 0 HA THR A 44 -0.173 9.057 -1.523 1.00 0.00 H new ATOM 0 HB THR A 44 -2.200 9.291 -2.826 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.284 7.128 -4.316 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.246 8.860 -5.073 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.079 9.618 -3.964 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.030 7.877 -4.317 1.00 0.00 H new ATOM 611 N ALA A 45 -2.217 9.219 0.045 1.00 0.00 N ATOM 612 CA ALA A 45 -3.147 9.227 1.174 1.00 0.00 C ATOM 613 C ALA A 45 -4.451 8.523 0.828 1.00 0.00 C ATOM 614 O ALA A 45 -4.925 7.673 1.579 1.00 0.00 O ATOM 615 CB ALA A 45 -3.417 10.648 1.625 1.00 0.00 C ATOM 0 H ALA A 45 -1.917 10.145 -0.261 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.681 8.679 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.111 10.637 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.482 11.116 1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.853 11.214 0.802 1.00 0.00 H new ATOM 621 N ASN A 46 -5.021 8.855 -0.318 1.00 0.00 N ATOM 622 CA ASN A 46 -6.248 8.214 -0.746 1.00 0.00 C ATOM 623 C ASN A 46 -5.975 7.425 -2.009 1.00 0.00 C ATOM 624 O ASN A 46 -5.802 7.994 -3.088 1.00 0.00 O ATOM 625 CB ASN A 46 -7.366 9.232 -0.972 1.00 0.00 C ATOM 626 CG ASN A 46 -8.709 8.569 -1.159 1.00 0.00 C ATOM 627 OD1 ASN A 46 -9.000 7.997 -2.209 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.528 8.615 -0.120 1.00 0.00 N ATOM 0 H ASN A 46 -4.657 9.558 -0.962 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.587 7.541 0.041 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.413 9.912 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.135 9.835 -1.850 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.442 8.165 -0.171 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.245 9.101 0.731 1.00 0.00 H new ATOM 635 N TYR A 47 -5.897 6.113 -1.860 1.00 0.00 N ATOM 636 CA TYR A 47 -5.606 5.237 -2.983 1.00 0.00 C ATOM 637 C TYR A 47 -6.757 5.188 -3.973 1.00 0.00 C ATOM 638 O TYR A 47 -6.531 5.131 -5.174 1.00 0.00 O ATOM 639 CB TYR A 47 -5.267 3.831 -2.495 1.00 0.00 C ATOM 640 CG TYR A 47 -4.797 2.917 -3.600 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.696 2.236 -4.408 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.448 2.746 -3.842 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.258 1.412 -5.422 1.00 0.00 C ATOM 644 CE2 TYR A 47 -3.007 1.924 -4.851 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.918 1.258 -5.638 1.00 0.00 C ATOM 646 OH TYR A 47 -3.488 0.440 -6.651 1.00 0.00 O ATOM 0 H TYR A 47 -6.031 5.631 -0.971 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.740 5.650 -3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.492 3.895 -1.731 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.147 3.396 -2.021 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.756 2.354 -4.240 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.728 3.267 -3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.971 0.890 -6.043 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.948 1.801 -5.026 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.508 0.437 -6.676 1.00 0.00 H new ATOM 656 N ASP A 48 -7.986 5.208 -3.476 1.00 0.00 N ATOM 657 CA ASP A 48 -9.158 5.171 -4.346 1.00 0.00 C ATOM 658 C ASP A 48 -9.104 6.262 -5.417 1.00 0.00 C ATOM 659 O ASP A 48 -9.661 6.110 -6.505 1.00 0.00 O ATOM 660 CB ASP A 48 -10.428 5.323 -3.522 1.00 0.00 C ATOM 661 CG ASP A 48 -10.873 4.017 -2.903 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.138 3.060 -3.663 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.954 3.938 -1.661 1.00 0.00 O ATOM 0 H ASP A 48 -8.199 5.249 -2.479 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.162 4.205 -4.850 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.261 6.057 -2.734 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.225 5.712 -4.156 1.00 0.00 H new ATOM 668 N ASP A 49 -8.441 7.361 -5.092 1.00 0.00 N ATOM 669 CA ASP A 49 -8.314 8.490 -6.005 1.00 0.00 C ATOM 670 C ASP A 49 -7.112 8.363 -6.947 1.00 0.00 C ATOM 671 O ASP A 49 -7.274 8.206 -8.158 1.00 0.00 O ATOM 672 CB ASP A 49 -8.192 9.796 -5.210 1.00 0.00 C ATOM 673 CG ASP A 49 -9.529 10.335 -4.769 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.560 9.833 -5.254 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.550 11.285 -3.958 1.00 0.00 O ATOM 0 H ASP A 49 -7.978 7.497 -4.194 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.214 8.497 -6.619 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.566 9.626 -4.334 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.687 10.544 -5.822 1.00 0.00 H new ATOM 680 N ASP A 50 -5.914 8.502 -6.390 1.00 0.00 N ATOM 681 CA ASP A 50 -4.679 8.478 -7.182 1.00 0.00 C ATOM 682 C ASP A 50 -4.247 7.082 -7.624 1.00 0.00 C ATOM 683 O ASP A 50 -3.502 6.952 -8.594 1.00 0.00 O ATOM 684 CB ASP A 50 -3.545 9.146 -6.403 1.00 0.00 C ATOM 685 CG ASP A 50 -3.755 10.632 -6.221 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.748 11.026 -5.576 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.930 11.412 -6.729 1.00 0.00 O ATOM 0 H ASP A 50 -5.767 8.633 -5.389 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.899 9.032 -8.095 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.455 8.674 -5.425 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.603 8.978 -6.926 1.00 0.00 H new ATOM 692 N ARG A 51 -4.724 6.052 -6.932 1.00 0.00 N ATOM 693 CA ARG A 51 -4.408 4.661 -7.255 1.00 0.00 C ATOM 694 C ARG A 51 -2.924 4.401 -7.501 1.00 0.00 C ATOM 695 O ARG A 51 -2.550 3.769 -8.489 1.00 0.00 O ATOM 696 CB ARG A 51 -5.243 4.210 -8.442 1.00 0.00 C ATOM 697 CG ARG A 51 -6.699 4.079 -8.078 1.00 0.00 C ATOM 698 CD ARG A 51 -7.144 2.636 -7.957 1.00 0.00 C ATOM 699 NE ARG A 51 -7.172 1.933 -9.246 1.00 0.00 N ATOM 700 CZ ARG A 51 -6.131 1.270 -9.769 1.00 0.00 C ATOM 701 NH1 ARG A 51 -4.990 1.190 -9.106 1.00 0.00 N ATOM 702 NH2 ARG A 51 -6.224 0.692 -10.958 1.00 0.00 N ATOM 0 H ARG A 51 -5.343 6.157 -6.128 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.660 4.070 -6.374 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.134 4.926 -9.257 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.871 3.253 -8.807 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.881 4.591 -7.133 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.305 4.580 -8.834 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.473 2.111 -7.278 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.138 2.605 -7.511 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.042 1.950 -9.779 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -4.899 1.634 -8.192 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.201 0.684 -9.508 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.095 0.749 -11.486 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.425 0.190 -11.345 1.00 0.00 H new ATOM 716 N LYS A 52 -2.086 4.843 -6.577 1.00 0.00 N ATOM 717 CA LYS A 52 -0.658 4.603 -6.681 1.00 0.00 C ATOM 718 C LYS A 52 -0.242 3.690 -5.547 1.00 0.00 C ATOM 719 O LYS A 52 -0.466 3.990 -4.372 1.00 0.00 O ATOM 720 CB LYS A 52 0.124 5.916 -6.685 1.00 0.00 C ATOM 721 CG LYS A 52 -0.119 6.735 -7.945 1.00 0.00 C ATOM 722 CD LYS A 52 0.395 8.157 -7.823 1.00 0.00 C ATOM 723 CE LYS A 52 0.007 8.972 -9.045 1.00 0.00 C ATOM 724 NZ LYS A 52 0.556 10.356 -9.013 1.00 0.00 N ATOM 0 H LYS A 52 -2.370 5.368 -5.750 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.430 4.115 -7.628 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.157 6.505 -5.812 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.189 5.701 -6.595 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.367 6.248 -8.790 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.187 6.756 -8.160 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.013 8.621 -6.925 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.479 8.149 -7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.363 8.465 -9.942 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.080 9.019 -9.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.261 10.867 -9.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.197 10.853 -8.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.595 10.317 -8.974 1.00 0.00 H new ATOM 738 N TRP A 53 0.264 2.528 -5.914 1.00 0.00 N ATOM 739 CA TRP A 53 0.603 1.508 -4.942 1.00 0.00 C ATOM 740 C TRP A 53 2.001 0.931 -5.091 1.00 0.00 C ATOM 741 O TRP A 53 2.709 1.155 -6.078 1.00 0.00 O ATOM 742 CB TRP A 53 -0.403 0.383 -5.090 1.00 0.00 C ATOM 743 CG TRP A 53 -0.330 -0.303 -6.405 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.623 0.183 -7.645 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.084 -1.626 -6.576 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.399 -0.791 -8.586 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.034 -1.925 -7.944 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.497 -2.576 -5.672 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.390 -3.179 -8.431 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.852 -3.821 -6.143 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.798 -4.115 -7.515 1.00 0.00 C ATOM 0 H TRP A 53 0.450 2.267 -6.882 1.00 0.00 H new ATOM 0 HA TRP A 53 0.577 1.981 -3.960 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.239 -0.347 -4.298 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.408 0.783 -4.952 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.977 1.182 -7.855 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.532 -0.690 -9.592 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.542 -2.351 -4.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.347 -3.406 -9.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.176 -4.581 -5.448 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.084 -5.099 -7.856 1.00 0.00 H new ATOM 762 N GLY A 54 2.347 0.144 -4.088 1.00 0.00 N ATOM 763 CA GLY A 54 3.614 -0.543 -4.027 1.00 0.00 C ATOM 764 C GLY A 54 3.557 -1.609 -2.966 1.00 0.00 C ATOM 765 O GLY A 54 2.945 -1.408 -1.927 1.00 0.00 O ATOM 0 H GLY A 54 1.744 -0.035 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.844 -0.990 -4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.413 0.164 -3.804 1.00 0.00 H new ATOM 769 N PHE A 55 4.184 -2.738 -3.218 1.00 0.00 N ATOM 770 CA PHE A 55 4.213 -3.841 -2.279 1.00 0.00 C ATOM 771 C PHE A 55 4.748 -3.396 -0.918 1.00 0.00 C ATOM 772 O PHE A 55 5.477 -2.408 -0.818 1.00 0.00 O ATOM 773 CB PHE A 55 5.068 -4.968 -2.849 1.00 0.00 C ATOM 774 CG PHE A 55 4.409 -5.744 -3.960 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.051 -5.617 -4.213 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.144 -6.629 -4.734 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.445 -6.355 -5.213 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.539 -7.372 -5.732 1.00 0.00 C ATOM 779 CZ PHE A 55 3.187 -7.232 -5.972 1.00 0.00 C ATOM 0 H PHE A 55 4.691 -2.918 -4.085 1.00 0.00 H new ATOM 0 HA PHE A 55 3.195 -4.199 -2.129 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.003 -4.547 -3.220 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.325 -5.656 -2.044 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.460 -4.933 -3.622 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.203 -6.740 -4.555 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.387 -6.243 -5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.124 -8.061 -6.323 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.713 -7.808 -6.753 1.00 0.00 H new ATOM 789 N CYS A 56 4.365 -4.133 0.120 1.00 0.00 N ATOM 790 CA CYS A 56 4.776 -3.826 1.488 1.00 0.00 C ATOM 791 C CYS A 56 6.297 -3.717 1.580 1.00 0.00 C ATOM 792 O CYS A 56 7.018 -4.520 0.988 1.00 0.00 O ATOM 793 CB CYS A 56 4.255 -4.907 2.438 1.00 0.00 C ATOM 794 SG CYS A 56 4.291 -4.454 4.206 1.00 0.00 S ATOM 0 H CYS A 56 3.765 -4.954 0.039 1.00 0.00 H new ATOM 0 HA CYS A 56 4.351 -2.865 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.230 -5.151 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.847 -5.811 2.297 1.00 0.00 H new ATOM 799 N PRO A 57 6.813 -2.712 2.319 1.00 0.00 N ATOM 800 CA PRO A 57 8.262 -2.493 2.477 1.00 0.00 C ATOM 801 C PRO A 57 8.943 -3.557 3.311 1.00 0.00 C ATOM 802 O PRO A 57 10.137 -3.486 3.610 1.00 0.00 O ATOM 803 CB PRO A 57 8.338 -1.144 3.167 1.00 0.00 C ATOM 804 CG PRO A 57 7.086 -1.101 3.947 1.00 0.00 C ATOM 805 CD PRO A 57 6.041 -1.696 3.050 1.00 0.00 C ATOM 0 HA PRO A 57 8.778 -2.533 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.216 -1.067 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.395 -0.326 2.449 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.179 -1.669 4.873 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.830 -0.078 4.225 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.219 -2.136 3.615 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.606 -0.954 2.381 1.00 0.00 H new ATOM 813 N ASP A 58 8.162 -4.533 3.660 1.00 0.00 N ATOM 814 CA ASP A 58 8.609 -5.666 4.447 1.00 0.00 C ATOM 815 C ASP A 58 7.949 -6.942 3.945 1.00 0.00 C ATOM 816 O ASP A 58 6.988 -7.435 4.536 1.00 0.00 O ATOM 817 CB ASP A 58 8.275 -5.459 5.919 1.00 0.00 C ATOM 818 CG ASP A 58 8.876 -6.534 6.795 1.00 0.00 C ATOM 819 OD1 ASP A 58 10.111 -6.711 6.758 1.00 0.00 O ATOM 820 OD2 ASP A 58 8.118 -7.203 7.520 1.00 0.00 O ATOM 0 H ASP A 58 7.175 -4.575 3.406 1.00 0.00 H new ATOM 0 HA ASP A 58 9.690 -5.755 4.342 1.00 0.00 H new ATOM 0 HB2 ASP A 58 8.641 -4.484 6.240 1.00 0.00 H new ATOM 0 HB3 ASP A 58 7.193 -5.451 6.047 1.00 0.00 H new ATOM 825 N GLN A 59 8.463 -7.468 2.845 1.00 0.00 N ATOM 826 CA GLN A 59 7.922 -8.688 2.260 1.00 0.00 C ATOM 827 C GLN A 59 8.698 -9.895 2.766 1.00 0.00 C ATOM 828 O GLN A 59 8.118 -10.918 3.135 1.00 0.00 O ATOM 829 CB GLN A 59 8.002 -8.636 0.731 1.00 0.00 C ATOM 830 CG GLN A 59 7.241 -7.482 0.097 1.00 0.00 C ATOM 831 CD GLN A 59 5.738 -7.689 0.109 1.00 0.00 C ATOM 832 OE1 GLN A 59 5.105 -7.708 1.166 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.158 -7.856 -1.070 1.00 0.00 N ATOM 0 H GLN A 59 9.254 -7.071 2.338 1.00 0.00 H new ATOM 0 HA GLN A 59 6.877 -8.775 2.556 1.00 0.00 H new ATOM 0 HB2 GLN A 59 9.049 -8.569 0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 59 7.617 -9.573 0.328 1.00 0.00 H new ATOM 0 HG2 GLN A 59 7.480 -6.560 0.628 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.577 -7.354 -0.932 1.00 0.00 H new ATOM 0 HE21 GLN A 59 5.719 -7.833 -1.922 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.151 -8.007 -1.126 1.00 0.00 H new ATOM 842 N GLY A 60 10.018 -9.762 2.772 1.00 0.00 N ATOM 843 CA GLY A 60 10.883 -10.832 3.226 1.00 0.00 C ATOM 844 C GLY A 60 12.340 -10.433 3.150 1.00 0.00 C ATOM 845 O GLY A 60 12.618 -9.220 3.099 1.00 0.00 O ATOM 0 H GLY A 60 10.509 -8.922 2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.630 -11.096 4.253 1.00 0.00 H new ATOM 0 HA3 GLY A 60 10.715 -11.721 2.618 1.00 0.00 H new TER 849 GLY A 60