USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=19 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 39 MET CE :methyl -164:sc= -0.0662 (180deg=-0.491) USER MOD Set 1.2: A 59 GLN :FLIP amide:sc= 0 F(o=-0.87,f=-0.066) USER MOD Set 2.1: A 24 ASN : amide:sc= 0.175 X(o=0.34,f=0) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0.169 USER MOD Set 3.1: A 10 SER OG : rot 84:sc= 0.516 USER MOD Set 3.2: A 43 THR OG1 : rot -142:sc= 0.0058 USER MOD Set 4.1: A 1 SER N :NH3+ 173:sc= 0.81 (180deg=-0.404) USER MOD Set 4.2: A 4 SER OG : rot -120:sc= 1.09 USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -92:sc= 1.25 USER MOD Single : A 9 ASN :FLIP amide:sc= 0.0619 F(o=-5.3!,f=0.062) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0861 USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.0601 (180deg=-1.22) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 165:sc= 0.142 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+ 172:sc= 0.545 (180deg=0.337) USER MOD Single : A 44 THR OG1 : rot 112:sc= 0.216 USER MOD Single : A 46 ASN : amide:sc= -0.536 K(o=-0.54,f=-4.2!) USER MOD Single : A 47 TYR OH : rot 4:sc= 1.45 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.605 5.100 -1.302 1.00 0.00 N ATOM 2 CA SER A 1 13.767 5.497 -0.480 1.00 0.00 C ATOM 3 C SER A 1 14.008 4.487 0.637 1.00 0.00 C ATOM 4 O SER A 1 13.480 4.638 1.742 1.00 0.00 O ATOM 5 CB SER A 1 13.500 6.888 0.104 1.00 0.00 C ATOM 6 OG SER A 1 14.620 7.367 0.836 1.00 0.00 O ATOM 0 H1 SER A 1 12.385 5.857 -1.980 1.00 0.00 H new ATOM 0 H2 SER A 1 12.828 4.226 -1.819 1.00 0.00 H new ATOM 0 H3 SER A 1 11.783 4.938 -0.686 1.00 0.00 H new ATOM 0 HA SER A 1 14.662 5.523 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.266 7.584 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.627 6.849 0.756 1.00 0.00 H new ATOM 0 HG SER A 1 14.420 8.257 1.195 1.00 0.00 H new ATOM 12 N TRP A 2 14.817 3.464 0.338 1.00 0.00 N ATOM 13 CA TRP A 2 15.161 2.408 1.297 1.00 0.00 C ATOM 14 C TRP A 2 13.916 1.693 1.819 1.00 0.00 C ATOM 15 O TRP A 2 13.432 0.741 1.201 1.00 0.00 O ATOM 16 CB TRP A 2 15.984 2.977 2.463 1.00 0.00 C ATOM 17 CG TRP A 2 17.254 3.637 2.029 1.00 0.00 C ATOM 18 CD1 TRP A 2 17.390 4.861 1.435 1.00 0.00 C ATOM 19 CD2 TRP A 2 18.569 3.095 2.145 1.00 0.00 C ATOM 20 NE1 TRP A 2 18.710 5.106 1.168 1.00 0.00 N ATOM 21 CE2 TRP A 2 19.455 4.040 1.602 1.00 0.00 C ATOM 22 CE3 TRP A 2 19.086 1.900 2.659 1.00 0.00 C ATOM 23 CZ2 TRP A 2 20.827 3.827 1.558 1.00 0.00 C ATOM 24 CZ3 TRP A 2 20.449 1.692 2.615 1.00 0.00 C ATOM 25 CH2 TRP A 2 21.307 2.654 2.069 1.00 0.00 C ATOM 0 H TRP A 2 15.252 3.345 -0.577 1.00 0.00 H new ATOM 0 HA TRP A 2 15.768 1.673 0.769 1.00 0.00 H new ATOM 0 HB2 TRP A 2 15.376 3.699 3.008 1.00 0.00 H new ATOM 0 HB3 TRP A 2 16.221 2.171 3.157 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.576 5.535 1.210 1.00 0.00 H new ATOM 0 HE1 TRP A 2 19.079 5.945 0.720 1.00 0.00 H new ATOM 0 HE3 TRP A 2 18.430 1.154 3.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 21.493 4.564 1.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 20.860 0.774 3.007 1.00 0.00 H new ATOM 0 HH2 TRP A 2 22.370 2.465 2.051 1.00 0.00 H new ATOM 36 N MET A 3 13.392 2.163 2.945 1.00 0.00 N ATOM 37 CA MET A 3 12.197 1.588 3.543 1.00 0.00 C ATOM 38 C MET A 3 10.946 2.078 2.811 1.00 0.00 C ATOM 39 O MET A 3 10.160 2.869 3.334 1.00 0.00 O ATOM 40 CB MET A 3 12.126 1.932 5.042 1.00 0.00 C ATOM 41 CG MET A 3 12.273 3.420 5.362 1.00 0.00 C ATOM 42 SD MET A 3 11.826 3.815 7.062 1.00 0.00 S ATOM 43 CE MET A 3 12.040 5.592 7.048 1.00 0.00 C ATOM 0 H MET A 3 13.782 2.949 3.465 1.00 0.00 H new ATOM 0 HA MET A 3 12.246 0.503 3.446 1.00 0.00 H new ATOM 0 HB2 MET A 3 11.172 1.582 5.437 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.909 1.382 5.565 1.00 0.00 H new ATOM 0 HG2 MET A 3 13.304 3.726 5.182 1.00 0.00 H new ATOM 0 HG3 MET A 3 11.646 3.997 4.683 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.802 5.995 8.032 1.00 0.00 H new ATOM 0 HE2 MET A 3 13.073 5.832 6.798 1.00 0.00 H new ATOM 0 HE3 MET A 3 11.375 6.033 6.305 1.00 0.00 H new ATOM 53 N SER A 4 10.772 1.612 1.588 1.00 0.00 N ATOM 54 CA SER A 4 9.634 2.007 0.782 1.00 0.00 C ATOM 55 C SER A 4 9.047 0.807 0.055 1.00 0.00 C ATOM 56 O SER A 4 9.345 -0.338 0.394 1.00 0.00 O ATOM 57 CB SER A 4 10.061 3.078 -0.216 1.00 0.00 C ATOM 58 OG SER A 4 10.669 4.176 0.451 1.00 0.00 O ATOM 0 H SER A 4 11.407 0.958 1.131 1.00 0.00 H new ATOM 0 HA SER A 4 8.863 2.415 1.436 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.760 2.652 -0.936 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.194 3.424 -0.779 1.00 0.00 H new ATOM 0 HG SER A 4 10.158 4.992 0.270 1.00 0.00 H new ATOM 64 N THR A 5 8.210 1.084 -0.934 1.00 0.00 N ATOM 65 CA THR A 5 7.559 0.043 -1.713 1.00 0.00 C ATOM 66 C THR A 5 8.540 -0.733 -2.588 1.00 0.00 C ATOM 67 O THR A 5 9.645 -0.270 -2.891 1.00 0.00 O ATOM 68 CB THR A 5 6.463 0.665 -2.580 1.00 0.00 C ATOM 69 OG1 THR A 5 6.985 1.698 -3.403 1.00 0.00 O ATOM 70 CG2 THR A 5 5.336 1.252 -1.765 1.00 0.00 C ATOM 0 H THR A 5 7.964 2.032 -1.218 1.00 0.00 H new ATOM 0 HA THR A 5 7.125 -0.670 -1.012 1.00 0.00 H new ATOM 0 HB THR A 5 6.074 -0.152 -3.187 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.903 2.558 -2.940 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.588 1.679 -2.433 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.878 0.469 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.727 2.032 -1.112 1.00 0.00 H new ATOM 78 N VAL A 6 8.104 -1.916 -2.997 1.00 0.00 N ATOM 79 CA VAL A 6 8.881 -2.793 -3.847 1.00 0.00 C ATOM 80 C VAL A 6 8.087 -3.083 -5.086 1.00 0.00 C ATOM 81 O VAL A 6 8.516 -2.895 -6.228 1.00 0.00 O ATOM 82 CB VAL A 6 9.264 -4.102 -3.097 1.00 0.00 C ATOM 83 CG1 VAL A 6 8.432 -4.301 -1.841 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.151 -5.336 -3.977 1.00 0.00 C ATOM 0 H VAL A 6 7.191 -2.293 -2.743 1.00 0.00 H new ATOM 0 HA VAL A 6 9.815 -2.305 -4.124 1.00 0.00 H new ATOM 0 HB VAL A 6 10.310 -3.979 -2.815 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.732 -5.226 -1.349 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.589 -3.462 -1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.377 -4.358 -2.109 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.430 -6.219 -3.403 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.124 -5.440 -4.327 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.818 -5.235 -4.833 1.00 0.00 H new ATOM 94 N GLY A 7 6.925 -3.521 -4.781 1.00 0.00 N ATOM 95 CA GLY A 7 5.919 -3.868 -5.758 1.00 0.00 C ATOM 96 C GLY A 7 5.147 -2.653 -6.218 1.00 0.00 C ATOM 97 O GLY A 7 5.562 -1.520 -5.973 1.00 0.00 O ATOM 0 H GLY A 7 6.620 -3.659 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.393 -4.344 -6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.231 -4.596 -5.329 1.00 0.00 H new ATOM 101 N GLY A 8 4.010 -2.880 -6.853 1.00 0.00 N ATOM 102 CA GLY A 8 3.190 -1.775 -7.302 1.00 0.00 C ATOM 103 C GLY A 8 3.730 -1.092 -8.537 1.00 0.00 C ATOM 104 O GLY A 8 4.728 -1.525 -9.120 1.00 0.00 O ATOM 0 H GLY A 8 3.640 -3.806 -7.066 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.183 -2.139 -7.508 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.107 -1.044 -6.498 1.00 0.00 H new ATOM 108 N ASN A 9 3.073 -0.010 -8.931 1.00 0.00 N ATOM 109 CA ASN A 9 3.493 0.750 -10.101 1.00 0.00 C ATOM 110 C ASN A 9 4.311 1.974 -9.701 1.00 0.00 C ATOM 111 O ASN A 9 4.895 2.643 -10.554 1.00 0.00 O ATOM 112 CB ASN A 9 2.295 1.142 -10.990 1.00 0.00 C ATOM 113 CG ASN A 9 1.208 1.960 -10.304 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.387 2.252 -9.037 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.212 2.327 -10.926 1.00 0.00 N flip ATOM 0 H ASN A 9 2.248 0.361 -8.459 1.00 0.00 H new ATOM 0 HA ASN A 9 4.135 0.100 -10.695 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.668 1.709 -11.843 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.845 0.231 -11.385 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.106 2.081 -11.910 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.508 2.877 -10.457 1.00 0.00 H new ATOM 122 N SER A 10 4.371 2.254 -8.402 1.00 0.00 N ATOM 123 CA SER A 10 5.142 3.381 -7.913 1.00 0.00 C ATOM 124 C SER A 10 6.629 3.037 -7.951 1.00 0.00 C ATOM 125 O SER A 10 7.400 3.669 -8.669 1.00 0.00 O ATOM 126 CB SER A 10 4.699 3.737 -6.495 1.00 0.00 C ATOM 127 OG SER A 10 3.282 3.826 -6.416 1.00 0.00 O ATOM 0 H SER A 10 3.896 1.716 -7.677 1.00 0.00 H new ATOM 0 HA SER A 10 4.970 4.248 -8.551 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.060 2.982 -5.796 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.145 4.686 -6.197 1.00 0.00 H new ATOM 0 HG SER A 10 2.905 2.931 -6.284 1.00 0.00 H new ATOM 133 N GLY A 11 7.008 2.008 -7.193 1.00 0.00 N ATOM 134 CA GLY A 11 8.389 1.557 -7.163 1.00 0.00 C ATOM 135 C GLY A 11 9.332 2.558 -6.537 1.00 0.00 C ATOM 136 O GLY A 11 9.926 3.387 -7.232 1.00 0.00 O ATOM 0 H GLY A 11 6.376 1.476 -6.595 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.446 0.620 -6.610 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.717 1.347 -8.181 1.00 0.00 H new ATOM 140 N GLY A 12 9.490 2.477 -5.226 1.00 0.00 N ATOM 141 CA GLY A 12 10.389 3.383 -4.547 1.00 0.00 C ATOM 142 C GLY A 12 9.682 4.403 -3.688 1.00 0.00 C ATOM 143 O GLY A 12 10.270 4.931 -2.750 1.00 0.00 O ATOM 0 H GLY A 12 9.015 1.805 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.072 2.805 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.996 3.902 -5.288 1.00 0.00 H new ATOM 147 N ALA A 13 8.419 4.683 -3.988 1.00 0.00 N ATOM 148 CA ALA A 13 7.660 5.645 -3.203 1.00 0.00 C ATOM 149 C ALA A 13 7.257 5.035 -1.867 1.00 0.00 C ATOM 150 O ALA A 13 6.979 3.843 -1.789 1.00 0.00 O ATOM 151 CB ALA A 13 6.434 6.112 -3.972 1.00 0.00 C ATOM 0 H ALA A 13 7.904 4.262 -4.761 1.00 0.00 H new ATOM 0 HA ALA A 13 8.291 6.512 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.879 6.831 -3.370 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.747 6.584 -4.903 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.797 5.256 -4.195 1.00 0.00 H new ATOM 157 N PRO A 14 7.226 5.836 -0.795 1.00 0.00 N ATOM 158 CA PRO A 14 6.858 5.348 0.528 1.00 0.00 C ATOM 159 C PRO A 14 5.345 5.257 0.702 1.00 0.00 C ATOM 160 O PRO A 14 4.595 6.034 0.111 1.00 0.00 O ATOM 161 CB PRO A 14 7.452 6.394 1.474 1.00 0.00 C ATOM 162 CG PRO A 14 7.592 7.651 0.671 1.00 0.00 C ATOM 163 CD PRO A 14 7.554 7.274 -0.791 1.00 0.00 C ATOM 0 HA PRO A 14 7.227 4.339 0.713 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.804 6.553 2.336 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.418 6.068 1.858 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.786 8.346 0.907 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.528 8.155 0.911 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.805 7.853 -1.331 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.512 7.464 -1.275 1.00 0.00 H new ATOM 171 N CYS A 15 4.891 4.306 1.506 1.00 0.00 N ATOM 172 CA CYS A 15 3.462 4.137 1.737 1.00 0.00 C ATOM 173 C CYS A 15 2.958 5.150 2.767 1.00 0.00 C ATOM 174 O CYS A 15 3.629 5.421 3.765 1.00 0.00 O ATOM 175 CB CYS A 15 3.162 2.708 2.194 1.00 0.00 C ATOM 176 SG CYS A 15 3.538 1.458 0.919 1.00 0.00 S ATOM 0 H CYS A 15 5.485 3.644 2.006 1.00 0.00 H new ATOM 0 HA CYS A 15 2.937 4.317 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.742 2.490 3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.110 2.634 2.469 1.00 0.00 H new ATOM 181 N VAL A 16 1.783 5.715 2.511 1.00 0.00 N ATOM 182 CA VAL A 16 1.188 6.701 3.404 1.00 0.00 C ATOM 183 C VAL A 16 0.145 6.038 4.297 1.00 0.00 C ATOM 184 O VAL A 16 -0.772 5.382 3.807 1.00 0.00 O ATOM 185 CB VAL A 16 0.529 7.848 2.600 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.151 8.860 3.507 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.560 8.536 1.722 1.00 0.00 C ATOM 0 H VAL A 16 1.221 5.505 1.686 1.00 0.00 H new ATOM 0 HA VAL A 16 1.982 7.120 4.022 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.241 7.405 1.969 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.600 9.647 2.901 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.927 8.363 4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.585 9.297 4.182 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.083 9.340 1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.352 8.949 2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.986 7.813 1.026 1.00 0.00 H new ATOM 197 N PHE A 17 0.297 6.204 5.604 1.00 0.00 N ATOM 198 CA PHE A 17 -0.623 5.622 6.554 1.00 0.00 C ATOM 199 C PHE A 17 -1.198 6.685 7.475 1.00 0.00 C ATOM 200 O PHE A 17 -0.481 7.582 7.926 1.00 0.00 O ATOM 201 CB PHE A 17 0.076 4.559 7.390 1.00 0.00 C ATOM 202 CG PHE A 17 0.491 3.341 6.617 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.439 2.563 5.944 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.818 2.975 6.574 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.040 1.443 5.240 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.226 1.856 5.874 1.00 0.00 C ATOM 207 CZ PHE A 17 1.298 1.082 5.202 1.00 0.00 C ATOM 0 H PHE A 17 1.055 6.741 6.026 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.436 5.164 5.990 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.959 5.000 7.853 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.589 4.253 8.198 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.484 2.835 5.970 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.551 3.572 7.096 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.773 0.847 4.717 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.271 1.585 5.852 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.612 0.206 4.654 1.00 0.00 H new ATOM 217 N PRO A 18 -2.500 6.591 7.769 1.00 0.00 N ATOM 218 CA PRO A 18 -3.348 5.537 7.237 1.00 0.00 C ATOM 219 C PRO A 18 -3.920 5.903 5.877 1.00 0.00 C ATOM 220 O PRO A 18 -4.403 7.018 5.679 1.00 0.00 O ATOM 221 CB PRO A 18 -4.471 5.418 8.273 1.00 0.00 C ATOM 222 CG PRO A 18 -4.370 6.625 9.163 1.00 0.00 C ATOM 223 CD PRO A 18 -3.259 7.500 8.632 1.00 0.00 C ATOM 0 HA PRO A 18 -2.798 4.608 7.083 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.445 5.378 7.785 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.367 4.501 8.852 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.313 7.171 9.175 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.162 6.326 10.190 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.649 8.352 8.075 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.642 7.900 9.437 1.00 0.00 H new ATOM 231 N PHE A 19 -3.898 4.965 4.944 1.00 0.00 N ATOM 232 CA PHE A 19 -4.458 5.238 3.635 1.00 0.00 C ATOM 233 C PHE A 19 -5.822 4.600 3.559 1.00 0.00 C ATOM 234 O PHE A 19 -6.350 4.148 4.571 1.00 0.00 O ATOM 235 CB PHE A 19 -3.529 4.784 2.491 1.00 0.00 C ATOM 236 CG PHE A 19 -3.358 3.303 2.319 1.00 0.00 C ATOM 237 CD1 PHE A 19 -4.205 2.585 1.489 1.00 0.00 C ATOM 238 CD2 PHE A 19 -2.333 2.634 2.958 1.00 0.00 C ATOM 239 CE1 PHE A 19 -4.031 1.233 1.305 1.00 0.00 C ATOM 240 CE2 PHE A 19 -2.160 1.277 2.782 1.00 0.00 C ATOM 241 CZ PHE A 19 -3.008 0.576 1.954 1.00 0.00 C ATOM 0 H PHE A 19 -3.508 4.030 5.065 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.558 6.315 3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.912 5.195 1.557 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.546 5.225 2.654 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -5.011 3.093 0.981 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.659 3.179 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.696 0.687 0.652 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.359 0.764 3.294 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.872 -0.486 1.814 1.00 0.00 H new ATOM 251 N THR A 20 -6.422 4.579 2.397 1.00 0.00 N ATOM 252 CA THR A 20 -7.740 3.999 2.270 1.00 0.00 C ATOM 253 C THR A 20 -7.910 3.348 0.910 1.00 0.00 C ATOM 254 O THR A 20 -7.710 3.985 -0.125 1.00 0.00 O ATOM 255 CB THR A 20 -8.801 5.086 2.497 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.589 5.747 3.737 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.222 4.562 2.500 1.00 0.00 C ATOM 0 H THR A 20 -6.028 4.951 1.533 1.00 0.00 H new ATOM 0 HA THR A 20 -7.864 3.222 3.025 1.00 0.00 H new ATOM 0 HB THR A 20 -8.687 5.768 1.655 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.274 6.436 3.862 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.914 5.388 2.666 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.439 4.094 1.540 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.337 3.827 3.296 1.00 0.00 H new ATOM 265 N PHE A 21 -8.272 2.072 0.923 1.00 0.00 N ATOM 266 CA PHE A 21 -8.474 1.329 -0.304 1.00 0.00 C ATOM 267 C PHE A 21 -9.891 0.862 -0.406 1.00 0.00 C ATOM 268 O PHE A 21 -10.399 0.196 0.495 1.00 0.00 O ATOM 269 CB PHE A 21 -7.590 0.098 -0.359 1.00 0.00 C ATOM 270 CG PHE A 21 -7.626 -0.642 -1.674 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.809 -0.254 -2.710 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.448 -1.747 -1.867 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.799 -0.934 -3.911 1.00 0.00 C ATOM 274 CE2 PHE A 21 -8.434 -2.438 -3.063 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.608 -2.035 -4.087 1.00 0.00 C ATOM 0 H PHE A 21 -8.431 1.533 1.774 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.225 2.003 -1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.562 0.395 -0.152 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.890 -0.585 0.436 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.162 0.601 -2.581 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.105 -2.069 -1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.156 -0.603 -4.713 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -9.074 -3.298 -3.195 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.594 -2.577 -5.021 1.00 0.00 H new ATOM 285 N LEU A 22 -10.461 1.133 -1.557 1.00 0.00 N ATOM 286 CA LEU A 22 -11.769 0.710 -1.939 1.00 0.00 C ATOM 287 C LEU A 22 -12.763 0.643 -0.786 1.00 0.00 C ATOM 288 O LEU A 22 -13.544 -0.301 -0.665 1.00 0.00 O ATOM 289 CB LEU A 22 -11.562 -0.613 -2.616 1.00 0.00 C ATOM 290 CG LEU A 22 -11.067 -0.506 -4.053 1.00 0.00 C ATOM 291 CD1 LEU A 22 -12.148 0.036 -4.906 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.855 0.384 -4.194 1.00 0.00 C ATOM 0 H LEU A 22 -9.995 1.681 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.235 1.438 -2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.845 -1.196 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.502 -1.165 -2.607 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.780 -1.511 -4.363 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.796 0.113 -5.935 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -13.011 -0.629 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.435 1.024 -4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.550 0.420 -5.240 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.100 1.390 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.039 -0.015 -3.592 1.00 0.00 H new ATOM 304 N GLY A 23 -12.743 1.682 0.026 1.00 0.00 N ATOM 305 CA GLY A 23 -13.668 1.774 1.142 1.00 0.00 C ATOM 306 C GLY A 23 -13.078 1.492 2.523 1.00 0.00 C ATOM 307 O GLY A 23 -13.726 1.801 3.525 1.00 0.00 O ATOM 0 H GLY A 23 -12.102 2.470 -0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.099 2.775 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.487 1.076 0.969 1.00 0.00 H new ATOM 311 N ASN A 24 -11.892 0.884 2.627 1.00 0.00 N ATOM 312 CA ASN A 24 -11.341 0.582 3.943 1.00 0.00 C ATOM 313 C ASN A 24 -10.047 1.347 4.214 1.00 0.00 C ATOM 314 O ASN A 24 -9.156 1.399 3.368 1.00 0.00 O ATOM 315 CB ASN A 24 -11.071 -0.914 4.063 1.00 0.00 C ATOM 316 CG ASN A 24 -12.220 -1.769 3.580 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.321 -1.732 4.131 1.00 0.00 O ATOM 318 ND2 ASN A 24 -11.969 -2.545 2.538 1.00 0.00 N ATOM 0 H ASN A 24 -11.312 0.600 1.838 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.080 0.894 4.681 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.177 -1.162 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.860 -1.156 5.105 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.703 -3.144 2.160 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.042 -2.544 2.113 1.00 0.00 H new ATOM 325 N LYS A 25 -9.940 1.919 5.408 1.00 0.00 N ATOM 326 CA LYS A 25 -8.765 2.651 5.815 1.00 0.00 C ATOM 327 C LYS A 25 -7.691 1.666 6.269 1.00 0.00 C ATOM 328 O LYS A 25 -7.959 0.813 7.114 1.00 0.00 O ATOM 329 CB LYS A 25 -9.158 3.583 6.955 1.00 0.00 C ATOM 330 CG LYS A 25 -10.279 4.548 6.585 1.00 0.00 C ATOM 331 CD LYS A 25 -10.885 5.240 7.805 1.00 0.00 C ATOM 332 CE LYS A 25 -10.112 6.488 8.223 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.812 6.173 8.885 1.00 0.00 N ATOM 0 H LYS A 25 -10.672 1.883 6.117 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.366 3.237 4.988 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.470 2.986 7.812 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.284 4.155 7.266 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.893 5.302 5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.061 4.005 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.917 5.514 7.586 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.911 4.539 8.639 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.926 7.105 7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.726 7.079 8.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.571 6.931 9.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.892 5.271 9.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.065 6.098 8.165 1.00 0.00 H new ATOM 347 N TYR A 26 -6.490 1.755 5.703 1.00 0.00 N ATOM 348 CA TYR A 26 -5.427 0.839 6.063 1.00 0.00 C ATOM 349 C TYR A 26 -4.298 1.550 6.765 1.00 0.00 C ATOM 350 O TYR A 26 -3.710 2.499 6.246 1.00 0.00 O ATOM 351 CB TYR A 26 -4.907 0.124 4.829 1.00 0.00 C ATOM 352 CG TYR A 26 -5.981 -0.628 4.073 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.044 -1.231 4.733 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.919 -0.754 2.701 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.006 -1.932 4.039 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.875 -1.450 2.004 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.918 -2.040 2.673 1.00 0.00 C ATOM 358 OH TYR A 26 -8.881 -2.734 1.974 1.00 0.00 O ATOM 0 H TYR A 26 -6.236 2.448 4.999 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.842 0.105 6.754 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.447 0.853 4.162 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.125 -0.575 5.126 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.118 -1.149 5.807 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.102 -0.296 2.164 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.826 -2.395 4.568 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.806 -1.533 0.929 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.669 -2.713 1.017 1.00 0.00 H new ATOM 368 N GLU A 27 -4.008 1.067 7.950 1.00 0.00 N ATOM 369 CA GLU A 27 -2.960 1.605 8.782 1.00 0.00 C ATOM 370 C GLU A 27 -1.671 0.838 8.561 1.00 0.00 C ATOM 371 O GLU A 27 -0.578 1.326 8.838 1.00 0.00 O ATOM 372 CB GLU A 27 -3.401 1.507 10.230 1.00 0.00 C ATOM 373 CG GLU A 27 -4.765 2.122 10.487 1.00 0.00 C ATOM 374 CD GLU A 27 -5.246 1.888 11.895 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.344 0.715 12.300 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.526 2.874 12.596 1.00 0.00 O ATOM 0 H GLU A 27 -4.501 0.278 8.368 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.775 2.648 8.526 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.422 0.458 10.526 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.663 2.001 10.861 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.719 3.194 10.296 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.487 1.704 9.785 1.00 0.00 H new ATOM 383 N SER A 28 -1.813 -0.368 8.043 1.00 0.00 N ATOM 384 CA SER A 28 -0.682 -1.217 7.752 1.00 0.00 C ATOM 385 C SER A 28 -0.788 -1.701 6.316 1.00 0.00 C ATOM 386 O SER A 28 -1.679 -1.266 5.582 1.00 0.00 O ATOM 387 CB SER A 28 -0.667 -2.394 8.722 1.00 0.00 C ATOM 388 OG SER A 28 -1.941 -3.011 8.806 1.00 0.00 O ATOM 0 H SER A 28 -2.716 -0.783 7.814 1.00 0.00 H new ATOM 0 HA SER A 28 0.249 -0.663 7.871 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.073 -3.126 8.397 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.362 -2.049 9.710 1.00 0.00 H new ATOM 0 HG SER A 28 -1.900 -3.763 9.434 1.00 0.00 H new ATOM 394 N CYS A 29 0.092 -2.607 5.900 1.00 0.00 N ATOM 395 CA CYS A 29 0.015 -3.120 4.548 1.00 0.00 C ATOM 396 C CYS A 29 -1.272 -3.909 4.382 1.00 0.00 C ATOM 397 O CYS A 29 -1.912 -4.303 5.358 1.00 0.00 O ATOM 398 CB CYS A 29 1.220 -3.987 4.193 1.00 0.00 C ATOM 399 SG CYS A 29 2.817 -3.099 4.226 1.00 0.00 S ATOM 0 H CYS A 29 0.847 -2.990 6.468 1.00 0.00 H new ATOM 0 HA CYS A 29 0.021 -2.272 3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.268 -4.825 4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.071 -4.407 3.198 1.00 0.00 H new ATOM 404 N THR A 30 -1.651 -4.114 3.151 1.00 0.00 N ATOM 405 CA THR A 30 -2.875 -4.822 2.842 1.00 0.00 C ATOM 406 C THR A 30 -2.657 -5.766 1.679 1.00 0.00 C ATOM 407 O THR A 30 -1.662 -5.681 0.970 1.00 0.00 O ATOM 408 CB THR A 30 -3.975 -3.814 2.470 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.214 -4.466 2.263 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.663 -3.036 1.205 1.00 0.00 C ATOM 0 H THR A 30 -1.128 -3.800 2.334 1.00 0.00 H new ATOM 0 HA THR A 30 -3.177 -5.395 3.719 1.00 0.00 H new ATOM 0 HB THR A 30 -4.027 -3.125 3.313 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.936 -3.804 2.263 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.476 -2.341 0.995 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.736 -2.479 1.340 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.552 -3.728 0.370 1.00 0.00 H new ATOM 418 N SER A 31 -3.622 -6.621 1.461 1.00 0.00 N ATOM 419 CA SER A 31 -3.590 -7.542 0.354 1.00 0.00 C ATOM 420 C SER A 31 -4.870 -7.338 -0.447 1.00 0.00 C ATOM 421 O SER A 31 -5.338 -8.220 -1.170 1.00 0.00 O ATOM 422 CB SER A 31 -3.430 -8.976 0.861 1.00 0.00 C ATOM 423 OG SER A 31 -4.412 -9.292 1.837 1.00 0.00 O ATOM 0 H SER A 31 -4.454 -6.699 2.047 1.00 0.00 H new ATOM 0 HA SER A 31 -2.734 -7.356 -0.295 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.509 -9.670 0.025 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.435 -9.104 1.288 1.00 0.00 H new ATOM 0 HG SER A 31 -4.286 -10.215 2.141 1.00 0.00 H new ATOM 429 N ALA A 32 -5.424 -6.133 -0.285 1.00 0.00 N ATOM 430 CA ALA A 32 -6.654 -5.716 -0.948 1.00 0.00 C ATOM 431 C ALA A 32 -6.490 -5.677 -2.455 1.00 0.00 C ATOM 432 O ALA A 32 -5.476 -5.210 -2.966 1.00 0.00 O ATOM 433 CB ALA A 32 -7.075 -4.347 -0.431 1.00 0.00 C ATOM 0 H ALA A 32 -5.023 -5.414 0.318 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.428 -6.448 -0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.994 -4.037 -0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.244 -4.400 0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.288 -3.622 -0.639 1.00 0.00 H new ATOM 439 N GLY A 33 -7.488 -6.186 -3.160 1.00 0.00 N ATOM 440 CA GLY A 33 -7.429 -6.218 -4.606 1.00 0.00 C ATOM 441 C GLY A 33 -6.560 -7.354 -5.107 1.00 0.00 C ATOM 442 O GLY A 33 -6.488 -7.606 -6.309 1.00 0.00 O ATOM 0 H GLY A 33 -8.339 -6.578 -2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.436 -6.325 -5.009 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.037 -5.270 -4.975 1.00 0.00 H new ATOM 446 N ARG A 34 -5.898 -8.044 -4.182 1.00 0.00 N ATOM 447 CA ARG A 34 -5.037 -9.156 -4.529 1.00 0.00 C ATOM 448 C ARG A 34 -5.654 -10.470 -4.063 1.00 0.00 C ATOM 449 O ARG A 34 -6.586 -10.476 -3.259 1.00 0.00 O ATOM 450 CB ARG A 34 -3.663 -8.977 -3.891 1.00 0.00 C ATOM 451 CG ARG A 34 -3.057 -7.593 -4.077 1.00 0.00 C ATOM 452 CD ARG A 34 -1.545 -7.662 -4.106 1.00 0.00 C ATOM 453 NE ARG A 34 -1.070 -8.577 -5.144 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.094 -8.301 -6.452 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.483 -7.110 -6.888 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.735 -9.228 -7.330 1.00 0.00 N ATOM 0 H ARG A 34 -5.946 -7.846 -3.183 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.926 -9.182 -5.613 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.742 -9.185 -2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.982 -9.718 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.422 -7.154 -5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.379 -6.939 -3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.138 -6.667 -4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.176 -7.990 -3.134 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.698 -9.481 -4.852 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.768 -6.392 -6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.497 -6.913 -7.889 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.441 -10.150 -7.007 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.753 -9.019 -8.328 1.00 0.00 H new ATOM 470 N SER A 35 -5.129 -11.576 -4.570 1.00 0.00 N ATOM 471 CA SER A 35 -5.628 -12.897 -4.203 1.00 0.00 C ATOM 472 C SER A 35 -4.501 -13.923 -4.185 1.00 0.00 C ATOM 473 O SER A 35 -4.744 -15.130 -4.179 1.00 0.00 O ATOM 474 CB SER A 35 -6.724 -13.332 -5.179 1.00 0.00 C ATOM 475 OG SER A 35 -6.297 -13.181 -6.526 1.00 0.00 O ATOM 0 H SER A 35 -4.357 -11.587 -5.237 1.00 0.00 H new ATOM 0 HA SER A 35 -6.046 -12.838 -3.198 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.990 -14.373 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.623 -12.739 -5.010 1.00 0.00 H new ATOM 0 HG SER A 35 -7.014 -13.467 -7.130 1.00 0.00 H new ATOM 481 N ASP A 36 -3.267 -13.435 -4.176 1.00 0.00 N ATOM 482 CA ASP A 36 -2.101 -14.306 -4.158 1.00 0.00 C ATOM 483 C ASP A 36 -1.557 -14.474 -2.751 1.00 0.00 C ATOM 484 O ASP A 36 -1.822 -15.463 -2.072 1.00 0.00 O ATOM 485 CB ASP A 36 -0.996 -13.766 -5.080 1.00 0.00 C ATOM 486 CG ASP A 36 -0.925 -12.250 -5.164 1.00 0.00 C ATOM 487 OD1 ASP A 36 -1.097 -11.571 -4.132 1.00 0.00 O ATOM 488 OD2 ASP A 36 -0.647 -11.737 -6.260 1.00 0.00 O ATOM 0 H ASP A 36 -3.049 -12.439 -4.181 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.422 -15.281 -4.524 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.034 -14.143 -4.732 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.150 -14.165 -6.082 1.00 0.00 H new ATOM 493 N GLY A 37 -0.793 -13.491 -2.339 1.00 0.00 N ATOM 494 CA GLY A 37 -0.182 -13.474 -1.033 1.00 0.00 C ATOM 495 C GLY A 37 0.677 -12.245 -0.848 1.00 0.00 C ATOM 496 O GLY A 37 1.037 -11.885 0.273 1.00 0.00 O ATOM 0 H GLY A 37 -0.576 -12.672 -2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.956 -13.499 -0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.426 -14.369 -0.901 1.00 0.00 H new ATOM 500 N LYS A 38 0.996 -11.592 -1.962 1.00 0.00 N ATOM 501 CA LYS A 38 1.800 -10.381 -1.954 1.00 0.00 C ATOM 502 C LYS A 38 1.021 -9.245 -1.307 1.00 0.00 C ATOM 503 O LYS A 38 -0.065 -8.893 -1.773 1.00 0.00 O ATOM 504 CB LYS A 38 2.145 -9.975 -3.390 1.00 0.00 C ATOM 505 CG LYS A 38 2.694 -11.100 -4.249 1.00 0.00 C ATOM 506 CD LYS A 38 2.624 -10.756 -5.730 1.00 0.00 C ATOM 507 CE LYS A 38 2.919 -11.959 -6.612 1.00 0.00 C ATOM 508 NZ LYS A 38 1.871 -13.009 -6.487 1.00 0.00 N ATOM 0 H LYS A 38 0.703 -11.890 -2.893 1.00 0.00 H new ATOM 0 HA LYS A 38 2.713 -10.575 -1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.249 -9.576 -3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.877 -9.168 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.728 -11.301 -3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.129 -12.013 -4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.632 -10.369 -5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.337 -9.962 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.990 -11.639 -7.651 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.888 -12.379 -6.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.034 -13.749 -7.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.912 -13.429 -5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.934 -12.584 -6.638 1.00 0.00 H new ATOM 522 N MET A 39 1.559 -8.659 -0.254 1.00 0.00 N ATOM 523 CA MET A 39 0.889 -7.561 0.401 1.00 0.00 C ATOM 524 C MET A 39 1.491 -6.248 -0.081 1.00 0.00 C ATOM 525 O MET A 39 2.649 -6.194 -0.483 1.00 0.00 O ATOM 526 CB MET A 39 0.991 -7.685 1.914 1.00 0.00 C ATOM 527 CG MET A 39 0.552 -9.035 2.457 1.00 0.00 C ATOM 528 SD MET A 39 0.465 -9.054 4.256 1.00 0.00 S ATOM 529 CE MET A 39 2.148 -8.618 4.691 1.00 0.00 C ATOM 0 H MET A 39 2.452 -8.925 0.161 1.00 0.00 H new ATOM 0 HA MET A 39 -0.170 -7.584 0.145 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.023 -7.503 2.214 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.383 -6.906 2.373 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.425 -9.289 2.046 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.249 -9.803 2.121 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.328 -8.862 5.738 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.842 -9.177 4.064 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.299 -7.550 4.536 1.00 0.00 H new ATOM 539 N TRP A 40 0.695 -5.198 -0.076 1.00 0.00 N ATOM 540 CA TRP A 40 1.141 -3.903 -0.550 1.00 0.00 C ATOM 541 C TRP A 40 0.584 -2.777 0.320 1.00 0.00 C ATOM 542 O TRP A 40 -0.012 -3.020 1.362 1.00 0.00 O ATOM 543 CB TRP A 40 0.662 -3.715 -1.992 1.00 0.00 C ATOM 544 CG TRP A 40 -0.834 -3.747 -2.110 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.670 -4.832 -2.054 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.676 -2.610 -2.245 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.973 -4.420 -2.176 1.00 0.00 N ATOM 548 CE2 TRP A 40 -3.001 -3.064 -2.292 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.428 -1.248 -2.343 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -4.073 -2.195 -2.428 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.487 -0.384 -2.471 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.796 -0.860 -2.513 1.00 0.00 C ATOM 0 H TRP A 40 -0.270 -5.217 0.253 1.00 0.00 H new ATOM 0 HA TRP A 40 2.229 -3.866 -0.500 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.033 -2.764 -2.373 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.089 -4.498 -2.618 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.351 -5.857 -1.932 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.789 -5.031 -2.179 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.416 -0.873 -2.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -5.089 -2.560 -2.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.303 0.678 -2.540 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.610 -0.158 -2.615 1.00 0.00 H new ATOM 563 N CYS A 41 0.763 -1.547 -0.140 1.00 0.00 N ATOM 564 CA CYS A 41 0.262 -0.361 0.555 1.00 0.00 C ATOM 565 C CYS A 41 0.256 0.839 -0.385 1.00 0.00 C ATOM 566 O CYS A 41 1.072 0.925 -1.306 1.00 0.00 O ATOM 567 CB CYS A 41 1.070 -0.056 1.823 1.00 0.00 C ATOM 568 SG CYS A 41 2.867 -0.300 1.676 1.00 0.00 S ATOM 0 H CYS A 41 1.260 -1.339 -1.006 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.761 -0.568 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.883 0.978 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.699 -0.687 2.631 1.00 0.00 H new ATOM 573 N ALA A 42 -0.684 1.753 -0.167 1.00 0.00 N ATOM 574 CA ALA A 42 -0.801 2.936 -1.008 1.00 0.00 C ATOM 575 C ALA A 42 0.312 3.912 -0.717 1.00 0.00 C ATOM 576 O ALA A 42 0.778 4.013 0.419 1.00 0.00 O ATOM 577 CB ALA A 42 -2.139 3.620 -0.802 1.00 0.00 C ATOM 0 H ALA A 42 -1.373 1.697 0.583 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.728 2.609 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.200 4.500 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.943 2.930 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.236 3.922 0.241 1.00 0.00 H new ATOM 583 N THR A 43 0.726 4.639 -1.734 1.00 0.00 N ATOM 584 CA THR A 43 1.778 5.619 -1.578 1.00 0.00 C ATOM 585 C THR A 43 1.172 7.016 -1.462 1.00 0.00 C ATOM 586 O THR A 43 1.877 8.028 -1.442 1.00 0.00 O ATOM 587 CB THR A 43 2.761 5.497 -2.743 1.00 0.00 C ATOM 588 OG1 THR A 43 2.137 5.791 -3.979 1.00 0.00 O ATOM 589 CG2 THR A 43 3.337 4.102 -2.851 1.00 0.00 C ATOM 0 H THR A 43 0.348 4.569 -2.679 1.00 0.00 H new ATOM 0 HA THR A 43 2.335 5.437 -0.659 1.00 0.00 H new ATOM 0 HB THR A 43 3.556 6.214 -2.536 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.482 5.189 -4.671 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.030 4.059 -3.691 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.866 3.855 -1.931 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.530 3.386 -3.009 1.00 0.00 H new ATOM 597 N THR A 44 -0.152 7.042 -1.356 1.00 0.00 N ATOM 598 CA THR A 44 -0.908 8.274 -1.205 1.00 0.00 C ATOM 599 C THR A 44 -1.887 8.121 -0.041 1.00 0.00 C ATOM 600 O THR A 44 -2.227 6.997 0.341 1.00 0.00 O ATOM 601 CB THR A 44 -1.655 8.603 -2.504 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.495 7.528 -2.896 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.732 8.908 -3.668 1.00 0.00 C ATOM 0 H THR A 44 -0.732 6.203 -1.373 1.00 0.00 H new ATOM 0 HA THR A 44 -0.226 9.097 -0.993 1.00 0.00 H new ATOM 0 HB THR A 44 -2.238 9.495 -2.276 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.433 7.795 -2.801 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.326 9.132 -4.554 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.108 9.768 -3.422 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.097 8.044 -3.865 1.00 0.00 H new ATOM 611 N ALA A 45 -2.329 9.242 0.533 1.00 0.00 N ATOM 612 CA ALA A 45 -3.264 9.210 1.665 1.00 0.00 C ATOM 613 C ALA A 45 -4.551 8.486 1.294 1.00 0.00 C ATOM 614 O ALA A 45 -5.087 7.709 2.080 1.00 0.00 O ATOM 615 CB ALA A 45 -3.564 10.618 2.154 1.00 0.00 C ATOM 0 H ALA A 45 -2.058 10.179 0.236 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.789 8.657 2.476 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.259 10.572 2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.639 11.097 2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.010 11.197 1.345 1.00 0.00 H new ATOM 621 N ASN A 46 -5.026 8.709 0.083 1.00 0.00 N ATOM 622 CA ASN A 46 -6.220 8.039 -0.388 1.00 0.00 C ATOM 623 C ASN A 46 -5.901 7.336 -1.693 1.00 0.00 C ATOM 624 O ASN A 46 -5.571 7.975 -2.694 1.00 0.00 O ATOM 625 CB ASN A 46 -7.384 9.016 -0.565 1.00 0.00 C ATOM 626 CG ASN A 46 -8.704 8.297 -0.698 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.936 7.566 -1.657 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.567 8.470 0.289 1.00 0.00 N ATOM 0 H ASN A 46 -4.603 9.348 -0.590 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.534 7.309 0.358 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.423 9.693 0.288 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.213 9.629 -1.450 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.465 7.987 0.272 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.334 9.087 1.068 1.00 0.00 H new ATOM 635 N TYR A 47 -5.954 6.017 -1.662 1.00 0.00 N ATOM 636 CA TYR A 47 -5.629 5.209 -2.828 1.00 0.00 C ATOM 637 C TYR A 47 -6.675 5.333 -3.929 1.00 0.00 C ATOM 638 O TYR A 47 -6.324 5.383 -5.089 1.00 0.00 O ATOM 639 CB TYR A 47 -5.482 3.748 -2.424 1.00 0.00 C ATOM 640 CG TYR A 47 -4.957 2.877 -3.533 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.597 2.754 -3.765 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.825 2.181 -4.353 1.00 0.00 C ATOM 643 CE1 TYR A 47 -3.124 1.958 -4.783 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.356 1.381 -5.369 1.00 0.00 C ATOM 645 CZ TYR A 47 -4.010 1.274 -5.580 1.00 0.00 C ATOM 646 OH TYR A 47 -3.551 0.484 -6.600 1.00 0.00 O ATOM 0 H TYR A 47 -6.220 5.478 -0.838 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.686 5.583 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.810 3.680 -1.568 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.451 3.368 -2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.899 3.290 -3.139 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.890 2.267 -4.193 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.061 1.871 -4.955 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -6.048 0.840 -5.997 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.571 0.467 -6.585 1.00 0.00 H new ATOM 656 N ASP A 48 -7.948 5.360 -3.567 1.00 0.00 N ATOM 657 CA ASP A 48 -9.023 5.458 -4.560 1.00 0.00 C ATOM 658 C ASP A 48 -8.821 6.642 -5.505 1.00 0.00 C ATOM 659 O ASP A 48 -9.199 6.589 -6.679 1.00 0.00 O ATOM 660 CB ASP A 48 -10.371 5.585 -3.866 1.00 0.00 C ATOM 661 CG ASP A 48 -10.818 4.289 -3.224 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.110 3.799 -2.324 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.878 3.765 -3.615 1.00 0.00 O ATOM 0 H ASP A 48 -8.268 5.316 -2.600 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.999 4.545 -5.154 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.312 6.362 -3.104 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.120 5.905 -4.590 1.00 0.00 H new ATOM 668 N ASP A 49 -8.244 7.708 -4.976 1.00 0.00 N ATOM 669 CA ASP A 49 -7.994 8.930 -5.739 1.00 0.00 C ATOM 670 C ASP A 49 -6.830 8.795 -6.728 1.00 0.00 C ATOM 671 O ASP A 49 -7.028 8.860 -7.943 1.00 0.00 O ATOM 672 CB ASP A 49 -7.707 10.089 -4.779 1.00 0.00 C ATOM 673 CG ASP A 49 -8.950 10.612 -4.100 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.695 9.808 -3.513 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.177 11.836 -4.137 1.00 0.00 O ATOM 0 H ASP A 49 -7.934 7.756 -4.005 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.894 9.124 -6.323 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.997 9.759 -4.021 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.231 10.901 -5.329 1.00 0.00 H new ATOM 680 N ASP A 50 -5.610 8.672 -6.200 1.00 0.00 N ATOM 681 CA ASP A 50 -4.396 8.603 -7.030 1.00 0.00 C ATOM 682 C ASP A 50 -4.040 7.192 -7.496 1.00 0.00 C ATOM 683 O ASP A 50 -3.280 7.042 -8.455 1.00 0.00 O ATOM 684 CB ASP A 50 -3.211 9.211 -6.279 1.00 0.00 C ATOM 685 CG ASP A 50 -3.298 10.715 -6.191 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.202 11.220 -5.497 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.474 11.395 -6.827 1.00 0.00 O ATOM 0 H ASP A 50 -5.432 8.618 -5.197 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.616 9.178 -7.930 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.168 8.793 -5.273 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.284 8.932 -6.780 1.00 0.00 H new ATOM 692 N ARG A 51 -4.583 6.180 -6.829 1.00 0.00 N ATOM 693 CA ARG A 51 -4.346 4.777 -7.165 1.00 0.00 C ATOM 694 C ARG A 51 -2.892 4.440 -7.455 1.00 0.00 C ATOM 695 O ARG A 51 -2.566 3.822 -8.471 1.00 0.00 O ATOM 696 CB ARG A 51 -5.250 4.375 -8.310 1.00 0.00 C ATOM 697 CG ARG A 51 -6.698 4.613 -7.956 1.00 0.00 C ATOM 698 CD ARG A 51 -7.569 3.481 -8.415 1.00 0.00 C ATOM 699 NE ARG A 51 -7.674 3.398 -9.870 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.361 4.257 -10.621 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.058 5.230 -10.048 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.380 4.107 -11.936 1.00 0.00 N ATOM 0 H ARG A 51 -5.206 6.309 -6.032 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.589 4.193 -6.278 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.990 4.945 -9.202 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.097 3.322 -8.548 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.795 4.734 -6.877 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.037 5.543 -8.412 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.169 2.543 -8.031 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.566 3.601 -7.990 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.190 2.633 -10.341 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.068 5.320 -9.032 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.584 5.888 -10.624 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.870 3.337 -12.369 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.904 4.762 -12.516 1.00 0.00 H new ATOM 716 N LYS A 52 -2.032 4.786 -6.516 1.00 0.00 N ATOM 717 CA LYS A 52 -0.622 4.459 -6.627 1.00 0.00 C ATOM 718 C LYS A 52 -0.251 3.547 -5.480 1.00 0.00 C ATOM 719 O LYS A 52 -0.438 3.885 -4.310 1.00 0.00 O ATOM 720 CB LYS A 52 0.265 5.702 -6.677 1.00 0.00 C ATOM 721 CG LYS A 52 0.174 6.431 -8.007 1.00 0.00 C ATOM 722 CD LYS A 52 1.215 7.538 -8.129 1.00 0.00 C ATOM 723 CE LYS A 52 2.629 6.973 -8.051 1.00 0.00 C ATOM 724 NZ LYS A 52 3.657 7.960 -8.468 1.00 0.00 N ATOM 0 H LYS A 52 -2.284 5.293 -5.668 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.451 3.946 -7.573 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.022 6.381 -5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.300 5.413 -6.495 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.308 5.718 -8.820 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.823 6.858 -8.118 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.082 8.064 -9.074 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.068 8.269 -7.334 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.832 6.650 -7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.700 6.089 -8.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.601 7.529 -8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.481 8.250 -9.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.610 8.793 -7.848 1.00 0.00 H new ATOM 738 N TRP A 53 0.190 2.355 -5.825 1.00 0.00 N ATOM 739 CA TRP A 53 0.491 1.347 -4.836 1.00 0.00 C ATOM 740 C TRP A 53 1.881 0.757 -4.982 1.00 0.00 C ATOM 741 O TRP A 53 2.583 0.974 -5.970 1.00 0.00 O ATOM 742 CB TRP A 53 -0.544 0.247 -4.962 1.00 0.00 C ATOM 743 CG TRP A 53 -0.476 -0.495 -6.249 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.737 -0.051 -7.515 1.00 0.00 C ATOM 745 CD2 TRP A 53 -0.096 -1.836 -6.363 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.544 -1.073 -8.411 1.00 0.00 N ATOM 747 CE2 TRP A 53 -0.146 -2.191 -7.718 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.276 -2.763 -5.421 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.175 -3.472 -8.152 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.600 -4.037 -5.836 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.548 -4.384 -7.199 1.00 0.00 C ATOM 0 H TRP A 53 0.348 2.062 -6.789 1.00 0.00 H new ATOM 0 HA TRP A 53 0.463 1.820 -3.854 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.415 -0.457 -4.140 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.538 0.682 -4.856 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -1.048 0.951 -7.771 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.674 -1.013 -9.421 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.314 -2.499 -4.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.132 -3.738 -9.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.897 -4.777 -5.107 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.807 -5.388 -7.500 1.00 0.00 H new ATOM 762 N GLY A 54 2.240 -0.014 -3.974 1.00 0.00 N ATOM 763 CA GLY A 54 3.519 -0.683 -3.928 1.00 0.00 C ATOM 764 C GLY A 54 3.515 -1.754 -2.864 1.00 0.00 C ATOM 765 O GLY A 54 2.824 -1.614 -1.861 1.00 0.00 O ATOM 0 H GLY A 54 1.648 -0.193 -3.163 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.739 -1.127 -4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.308 0.040 -3.722 1.00 0.00 H new ATOM 769 N PHE A 55 4.257 -2.832 -3.086 1.00 0.00 N ATOM 770 CA PHE A 55 4.308 -3.945 -2.147 1.00 0.00 C ATOM 771 C PHE A 55 4.908 -3.551 -0.800 1.00 0.00 C ATOM 772 O PHE A 55 5.602 -2.539 -0.678 1.00 0.00 O ATOM 773 CB PHE A 55 5.093 -5.105 -2.764 1.00 0.00 C ATOM 774 CG PHE A 55 4.299 -5.925 -3.738 1.00 0.00 C ATOM 775 CD1 PHE A 55 2.918 -5.828 -3.799 1.00 0.00 C ATOM 776 CD2 PHE A 55 4.939 -6.819 -4.577 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.195 -6.599 -4.683 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.220 -7.594 -5.464 1.00 0.00 C ATOM 779 CZ PHE A 55 2.846 -7.482 -5.513 1.00 0.00 C ATOM 0 H PHE A 55 4.836 -2.959 -3.916 1.00 0.00 H new ATOM 0 HA PHE A 55 3.282 -4.256 -1.953 1.00 0.00 H new ATOM 0 HB2 PHE A 55 5.972 -4.707 -3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.452 -5.754 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.402 -5.140 -3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.014 -6.912 -4.538 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.119 -6.510 -4.724 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.731 -8.286 -6.117 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.280 -8.089 -6.204 1.00 0.00 H new ATOM 789 N CYS A 56 4.618 -4.377 0.197 1.00 0.00 N ATOM 790 CA CYS A 56 5.093 -4.180 1.560 1.00 0.00 C ATOM 791 C CYS A 56 6.595 -4.463 1.621 1.00 0.00 C ATOM 792 O CYS A 56 7.084 -5.341 0.908 1.00 0.00 O ATOM 793 CB CYS A 56 4.332 -5.127 2.502 1.00 0.00 C ATOM 794 SG CYS A 56 4.221 -4.572 4.239 1.00 0.00 S ATOM 0 H CYS A 56 4.041 -5.210 0.081 1.00 0.00 H new ATOM 0 HA CYS A 56 4.916 -3.150 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.322 -5.264 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.817 -6.103 2.479 1.00 0.00 H new ATOM 799 N PRO A 57 7.349 -3.718 2.451 1.00 0.00 N ATOM 800 CA PRO A 57 8.809 -3.883 2.585 1.00 0.00 C ATOM 801 C PRO A 57 9.228 -5.179 3.278 1.00 0.00 C ATOM 802 O PRO A 57 8.576 -6.216 3.152 1.00 0.00 O ATOM 803 CB PRO A 57 9.210 -2.663 3.414 1.00 0.00 C ATOM 804 CG PRO A 57 8.018 -2.436 4.250 1.00 0.00 C ATOM 805 CD PRO A 57 6.856 -2.636 3.323 1.00 0.00 C ATOM 0 HA PRO A 57 9.296 -3.950 1.612 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.097 -2.857 4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.434 -1.801 2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.982 -3.135 5.086 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.018 -1.432 4.674 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.951 -2.923 3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.621 -1.732 2.761 1.00 0.00 H new ATOM 813 N ASP A 58 10.342 -5.100 4.000 1.00 0.00 N ATOM 814 CA ASP A 58 10.898 -6.247 4.722 1.00 0.00 C ATOM 815 C ASP A 58 9.865 -6.861 5.658 1.00 0.00 C ATOM 816 O ASP A 58 9.226 -6.154 6.437 1.00 0.00 O ATOM 817 CB ASP A 58 12.125 -5.828 5.536 1.00 0.00 C ATOM 818 CG ASP A 58 12.889 -7.011 6.087 1.00 0.00 C ATOM 819 OD1 ASP A 58 12.697 -8.137 5.587 1.00 0.00 O ATOM 820 OD2 ASP A 58 13.708 -6.813 7.000 1.00 0.00 O ATOM 0 H ASP A 58 10.886 -4.243 4.103 1.00 0.00 H new ATOM 0 HA ASP A 58 11.189 -6.990 3.979 1.00 0.00 H new ATOM 0 HB2 ASP A 58 12.788 -5.233 4.907 1.00 0.00 H new ATOM 0 HB3 ASP A 58 11.809 -5.189 6.360 1.00 0.00 H new ATOM 825 N GLN A 59 9.715 -8.174 5.579 1.00 0.00 N ATOM 826 CA GLN A 59 8.761 -8.885 6.418 1.00 0.00 C ATOM 827 C GLN A 59 9.474 -9.607 7.554 1.00 0.00 C ATOM 828 O GLN A 59 9.367 -9.214 8.717 1.00 0.00 O ATOM 829 CB GLN A 59 7.956 -9.876 5.570 1.00 0.00 C ATOM 830 CG GLN A 59 7.245 -9.219 4.401 1.00 0.00 C ATOM 831 CD GLN A 59 6.501 -10.211 3.536 1.00 0.00 C ATOM 832 OE1 GLN A 59 5.202 -10.004 3.397 1.00 0.00 O flip ATOM 833 NE2 GLN A 59 7.086 -11.149 2.997 1.00 0.00 N flip ATOM 0 H GLN A 59 10.242 -8.770 4.941 1.00 0.00 H new ATOM 0 HA GLN A 59 8.076 -8.161 6.858 1.00 0.00 H new ATOM 0 HB2 GLN A 59 8.625 -10.649 5.192 1.00 0.00 H new ATOM 0 HB3 GLN A 59 7.220 -10.372 6.203 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.543 -8.476 4.780 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.974 -8.687 3.790 1.00 0.00 H new ATOM 0 HE21 GLN A 59 8.090 -11.270 3.132 1.00 0.00 H new ATOM 0 HE22 GLN A 59 6.567 -11.806 2.414 1.00 0.00 H new ATOM 842 N GLY A 60 10.211 -10.656 7.217 1.00 0.00 N ATOM 843 CA GLY A 60 10.934 -11.401 8.226 1.00 0.00 C ATOM 844 C GLY A 60 11.234 -12.814 7.789 1.00 0.00 C ATOM 845 O GLY A 60 11.761 -12.989 6.676 1.00 0.00 O ATOM 0 H GLY A 60 10.321 -11.004 6.264 1.00 0.00 H new ATOM 0 HA2 GLY A 60 11.868 -10.887 8.454 1.00 0.00 H new ATOM 0 HA3 GLY A 60 10.350 -11.424 9.146 1.00 0.00 H new TER 849 GLY A 60