USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 453 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 2 LYS NZ :NH3+ 165:sc= 0.134 (180deg=-0.133) USER MOD Set 1.2: A 52 SER OG : rot 150:sc= 0 USER MOD Set 2.1: A 35 TYR OH : rot -152:sc= 1.78 USER MOD Set 2.2: A 46 TYR OH : rot 151:sc= 1.7 USER MOD Set 3.1: A 13 LYS NZ :NH3+ 152:sc= -1.19 (180deg=-2.37!) USER MOD Set 3.2: A 42 SER OG : rot 56:sc= -0.712! USER MOD Single : A 1 LYS N :NH3+ -161:sc=-0.00355 (180deg=-0.934!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -170:sc= -0.0108 USER MOD Single : A 9 SER OG : rot 180:sc= 0.117 USER MOD Single : A 11 ASN : amide:sc= -0.112 K(o=-0.11,f=-0.72) USER MOD Single : A 14 TYR OH : rot 0:sc= -0.142 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.5 K(o=-0.5,f=-3.6!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.034 (180deg=-0.285) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.721 K(o=-0.72,f=-6.6!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 143:sc= 0.172 (180deg=-1.15) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 69:sc= 1.08 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -4.52! C(o=-4.5!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.809 13.958 2.915 1.00 0.00 N ATOM 2 CA LYS A 1 3.713 12.520 2.537 1.00 0.00 C ATOM 3 C LYS A 1 3.322 11.697 3.767 1.00 0.00 C ATOM 4 O LYS A 1 3.168 12.223 4.851 1.00 0.00 O ATOM 5 CB LYS A 1 5.065 12.044 2.004 1.00 0.00 C ATOM 6 CG LYS A 1 5.517 12.970 0.873 1.00 0.00 C ATOM 7 CD LYS A 1 6.999 13.305 1.047 1.00 0.00 C ATOM 8 CE LYS A 1 7.654 13.456 -0.327 1.00 0.00 C ATOM 9 NZ LYS A 1 8.432 12.225 -0.646 1.00 0.00 N ATOM 0 H1 LYS A 1 3.753 14.546 2.059 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.026 14.202 3.555 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.715 14.131 3.395 1.00 0.00 H new ATOM 0 HA LYS A 1 2.956 12.393 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.804 12.042 2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.985 11.019 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.353 12.490 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.924 13.884 0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.110 14.227 1.617 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.496 12.518 1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.892 13.625 -1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.311 14.326 -0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.877 12.328 -1.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.168 12.083 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.794 11.404 -0.655 1.00 0.00 H new ATOM 25 N LYS A 2 3.153 10.411 3.610 1.00 0.00 N ATOM 26 CA LYS A 2 2.764 9.567 4.775 1.00 0.00 C ATOM 27 C LYS A 2 2.973 8.089 4.433 1.00 0.00 C ATOM 28 O LYS A 2 2.971 7.700 3.283 1.00 0.00 O ATOM 29 CB LYS A 2 1.292 9.818 5.104 1.00 0.00 C ATOM 30 CG LYS A 2 0.440 9.528 3.869 1.00 0.00 C ATOM 31 CD LYS A 2 -0.141 8.118 3.972 1.00 0.00 C ATOM 32 CE LYS A 2 -1.592 8.135 3.491 1.00 0.00 C ATOM 33 NZ LYS A 2 -1.658 8.754 2.136 1.00 0.00 N ATOM 0 H LYS A 2 3.267 9.911 2.728 1.00 0.00 H new ATOM 0 HA LYS A 2 3.381 9.823 5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.980 9.182 5.933 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.150 10.851 5.423 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.364 10.259 3.789 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.045 9.619 2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.446 7.425 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.091 7.766 5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.988 7.120 3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.212 8.697 4.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.579 8.542 1.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.543 9.784 2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.898 8.368 1.540 1.00 0.00 H new ATOM 47 N ASP A 3 3.156 7.264 5.429 1.00 0.00 N ATOM 48 CA ASP A 3 3.370 5.813 5.183 1.00 0.00 C ATOM 49 C ASP A 3 2.036 5.084 5.355 1.00 0.00 C ATOM 50 O ASP A 3 1.148 5.561 6.035 1.00 0.00 O ATOM 51 CB ASP A 3 4.357 5.279 6.219 1.00 0.00 C ATOM 52 CG ASP A 3 5.282 6.406 6.688 1.00 0.00 C ATOM 53 OD1 ASP A 3 5.559 7.288 5.891 1.00 0.00 O ATOM 54 OD2 ASP A 3 5.696 6.366 7.835 1.00 0.00 O ATOM 0 H ASP A 3 3.166 7.539 6.411 1.00 0.00 H new ATOM 0 HA ASP A 3 3.759 5.656 4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.816 4.864 7.069 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.946 4.469 5.789 1.00 0.00 H new ATOM 59 N GLY A 4 1.879 3.932 4.765 1.00 0.00 N ATOM 60 CA GLY A 4 0.589 3.200 4.935 1.00 0.00 C ATOM 61 C GLY A 4 0.363 2.233 3.775 1.00 0.00 C ATOM 62 O GLY A 4 1.173 2.117 2.878 1.00 0.00 O ATOM 0 H GLY A 4 2.575 3.470 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.597 2.651 5.877 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.235 3.912 4.988 1.00 0.00 H new ATOM 66 N TYR A 5 -0.742 1.536 3.791 1.00 0.00 N ATOM 67 CA TYR A 5 -1.038 0.571 2.696 1.00 0.00 C ATOM 68 C TYR A 5 -1.699 1.314 1.527 1.00 0.00 C ATOM 69 O TYR A 5 -2.807 1.795 1.659 1.00 0.00 O ATOM 70 CB TYR A 5 -2.007 -0.500 3.205 1.00 0.00 C ATOM 71 CG TYR A 5 -1.459 -1.140 4.458 1.00 0.00 C ATOM 72 CD1 TYR A 5 -1.745 -0.586 5.711 1.00 0.00 C ATOM 73 CD2 TYR A 5 -0.670 -2.293 4.366 1.00 0.00 C ATOM 74 CE1 TYR A 5 -1.241 -1.184 6.873 1.00 0.00 C ATOM 75 CE2 TYR A 5 -0.168 -2.892 5.526 1.00 0.00 C ATOM 76 CZ TYR A 5 -0.453 -2.338 6.780 1.00 0.00 C ATOM 77 OH TYR A 5 0.040 -2.931 7.924 1.00 0.00 O ATOM 0 H TYR A 5 -1.454 1.595 4.519 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.109 0.106 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.980 -0.054 3.411 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.160 -1.258 2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.354 0.303 5.782 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.449 -2.720 3.399 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.460 -0.756 7.840 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.440 -3.782 5.454 1.00 0.00 H new ATOM 0 HH TYR A 5 0.691 -3.621 7.680 1.00 0.00 H new ATOM 87 N PRO A 6 -1.009 1.390 0.415 1.00 0.00 N ATOM 88 CA PRO A 6 -1.532 2.077 -0.779 1.00 0.00 C ATOM 89 C PRO A 6 -2.717 1.297 -1.354 1.00 0.00 C ATOM 90 O PRO A 6 -2.587 0.148 -1.736 1.00 0.00 O ATOM 91 CB PRO A 6 -0.367 2.075 -1.776 1.00 0.00 C ATOM 92 CG PRO A 6 0.798 1.282 -1.134 1.00 0.00 C ATOM 93 CD PRO A 6 0.336 0.814 0.255 1.00 0.00 C ATOM 0 HA PRO A 6 -1.883 3.085 -0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.669 1.616 -2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.056 3.095 -2.004 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.067 0.428 -1.755 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.686 1.908 -1.051 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.311 -0.274 0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.012 1.163 1.036 1.00 0.00 H new ATOM 101 N VAL A 7 -3.870 1.904 -1.424 1.00 0.00 N ATOM 102 CA VAL A 7 -5.047 1.178 -1.982 1.00 0.00 C ATOM 103 C VAL A 7 -5.483 1.838 -3.289 1.00 0.00 C ATOM 104 O VAL A 7 -5.563 3.046 -3.393 1.00 0.00 O ATOM 105 CB VAL A 7 -6.204 1.208 -0.982 1.00 0.00 C ATOM 106 CG1 VAL A 7 -5.760 0.561 0.330 1.00 0.00 C ATOM 107 CG2 VAL A 7 -6.625 2.655 -0.723 1.00 0.00 C ATOM 0 H VAL A 7 -4.048 2.862 -1.122 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.768 0.142 -2.172 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.050 0.656 -1.392 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.584 0.582 1.043 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.466 -0.472 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.912 1.111 0.739 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.449 2.672 -0.010 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.781 3.212 -0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.945 3.114 -1.659 1.00 0.00 H new ATOM 117 N ASP A 8 -5.764 1.052 -4.292 1.00 0.00 N ATOM 118 CA ASP A 8 -6.194 1.639 -5.593 1.00 0.00 C ATOM 119 C ASP A 8 -7.384 2.575 -5.362 1.00 0.00 C ATOM 120 O ASP A 8 -7.728 2.893 -4.242 1.00 0.00 O ATOM 121 CB ASP A 8 -6.604 0.520 -6.553 1.00 0.00 C ATOM 122 CG ASP A 8 -7.269 -0.609 -5.767 1.00 0.00 C ATOM 123 OD1 ASP A 8 -8.315 -0.364 -5.189 1.00 0.00 O ATOM 124 OD2 ASP A 8 -6.720 -1.699 -5.753 1.00 0.00 O ATOM 0 H ASP A 8 -5.715 0.033 -4.268 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.367 2.201 -6.026 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.291 0.906 -7.306 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.729 0.142 -7.083 1.00 0.00 H new ATOM 129 N SER A 9 -8.013 3.020 -6.415 1.00 0.00 N ATOM 130 CA SER A 9 -9.177 3.938 -6.257 1.00 0.00 C ATOM 131 C SER A 9 -10.352 3.178 -5.633 1.00 0.00 C ATOM 132 O SER A 9 -11.361 3.757 -5.284 1.00 0.00 O ATOM 133 CB SER A 9 -9.587 4.474 -7.631 1.00 0.00 C ATOM 134 OG SER A 9 -9.227 3.527 -8.630 1.00 0.00 O ATOM 0 H SER A 9 -7.771 2.788 -7.378 1.00 0.00 H new ATOM 0 HA SER A 9 -8.900 4.768 -5.607 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.661 4.657 -7.657 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.096 5.428 -7.824 1.00 0.00 H new ATOM 0 HG SER A 9 -9.489 3.866 -9.511 1.00 0.00 H new ATOM 140 N GLY A 10 -10.232 1.883 -5.493 1.00 0.00 N ATOM 141 CA GLY A 10 -11.346 1.089 -4.897 1.00 0.00 C ATOM 142 C GLY A 10 -11.068 0.819 -3.416 1.00 0.00 C ATOM 143 O GLY A 10 -11.873 0.228 -2.726 1.00 0.00 O ATOM 0 H GLY A 10 -9.411 1.342 -5.766 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.286 1.629 -5.006 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.457 0.146 -5.432 1.00 0.00 H new ATOM 147 N ASN A 11 -9.939 1.249 -2.921 1.00 0.00 N ATOM 148 CA ASN A 11 -9.615 1.020 -1.482 1.00 0.00 C ATOM 149 C ASN A 11 -9.138 -0.417 -1.276 1.00 0.00 C ATOM 150 O ASN A 11 -9.491 -1.071 -0.313 1.00 0.00 O ATOM 151 CB ASN A 11 -10.860 1.273 -0.628 1.00 0.00 C ATOM 152 CG ASN A 11 -10.477 2.070 0.619 1.00 0.00 C ATOM 153 OD1 ASN A 11 -9.845 3.103 0.524 1.00 0.00 O ATOM 154 ND2 ASN A 11 -10.839 1.631 1.793 1.00 0.00 N ATOM 0 H ASN A 11 -9.226 1.750 -3.451 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.823 1.706 -1.183 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.604 1.820 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.314 0.325 -0.340 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.591 2.155 2.632 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.370 0.763 1.872 1.00 0.00 H new ATOM 161 N CYS A 12 -8.324 -0.905 -2.166 1.00 0.00 N ATOM 162 CA CYS A 12 -7.806 -2.291 -2.022 1.00 0.00 C ATOM 163 C CYS A 12 -6.290 -2.235 -1.828 1.00 0.00 C ATOM 164 O CYS A 12 -5.563 -1.729 -2.662 1.00 0.00 O ATOM 165 CB CYS A 12 -8.146 -3.099 -3.273 1.00 0.00 C ATOM 166 SG CYS A 12 -9.629 -4.090 -2.961 1.00 0.00 S ATOM 0 H CYS A 12 -7.994 -0.402 -2.990 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.266 -2.772 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.313 -2.430 -4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.311 -3.747 -3.539 1.00 0.00 H new ATOM 171 N LYS A 13 -5.814 -2.737 -0.719 1.00 0.00 N ATOM 172 CA LYS A 13 -4.349 -2.705 -0.442 1.00 0.00 C ATOM 173 C LYS A 13 -3.597 -3.589 -1.439 1.00 0.00 C ATOM 174 O LYS A 13 -3.953 -4.729 -1.664 1.00 0.00 O ATOM 175 CB LYS A 13 -4.089 -3.234 0.973 1.00 0.00 C ATOM 176 CG LYS A 13 -4.908 -2.437 1.989 1.00 0.00 C ATOM 177 CD LYS A 13 -4.389 -2.728 3.401 1.00 0.00 C ATOM 178 CE LYS A 13 -5.177 -3.893 4.008 1.00 0.00 C ATOM 179 NZ LYS A 13 -4.929 -5.129 3.216 1.00 0.00 N ATOM 0 H LYS A 13 -6.381 -3.170 0.010 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.999 -1.677 -0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.353 -4.290 1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.028 -3.158 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.835 -1.371 1.775 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.962 -2.706 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.327 -2.973 3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.491 -1.841 4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.878 -4.047 5.045 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.242 -3.661 4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.037 -5.962 3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.613 -5.184 2.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.964 -5.106 2.830 1.00 0.00 H new ATOM 193 N TYR A 14 -2.537 -3.086 -2.014 1.00 0.00 N ATOM 194 CA TYR A 14 -1.747 -3.919 -2.964 1.00 0.00 C ATOM 195 C TYR A 14 -1.019 -4.989 -2.149 1.00 0.00 C ATOM 196 O TYR A 14 -0.058 -4.703 -1.468 1.00 0.00 O ATOM 197 CB TYR A 14 -0.720 -3.048 -3.695 1.00 0.00 C ATOM 198 CG TYR A 14 -1.428 -2.037 -4.567 1.00 0.00 C ATOM 199 CD1 TYR A 14 -1.977 -2.430 -5.794 1.00 0.00 C ATOM 200 CD2 TYR A 14 -1.529 -0.705 -4.150 1.00 0.00 C ATOM 201 CE1 TYR A 14 -2.628 -1.491 -6.603 1.00 0.00 C ATOM 202 CE2 TYR A 14 -2.180 0.234 -4.958 1.00 0.00 C ATOM 203 CZ TYR A 14 -2.731 -0.158 -6.185 1.00 0.00 C ATOM 204 OH TYR A 14 -3.372 0.768 -6.983 1.00 0.00 O ATOM 0 H TYR A 14 -2.186 -2.139 -1.867 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.404 -4.376 -3.704 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.085 -2.536 -2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.068 -3.674 -4.305 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.898 -3.458 -6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.104 -0.402 -3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.051 -1.794 -7.549 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.258 1.262 -4.635 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.692 0.330 -7.799 1.00 0.00 H new ATOM 214 N GLU A 15 -1.486 -6.209 -2.190 1.00 0.00 N ATOM 215 CA GLU A 15 -0.838 -7.298 -1.393 1.00 0.00 C ATOM 216 C GLU A 15 0.685 -7.236 -1.528 1.00 0.00 C ATOM 217 O GLU A 15 1.225 -6.421 -2.243 1.00 0.00 O ATOM 218 CB GLU A 15 -1.327 -8.655 -1.892 1.00 0.00 C ATOM 219 CG GLU A 15 -2.807 -8.826 -1.545 1.00 0.00 C ATOM 220 CD GLU A 15 -2.970 -9.997 -0.573 1.00 0.00 C ATOM 221 OE1 GLU A 15 -2.555 -11.090 -0.920 1.00 0.00 O ATOM 222 OE2 GLU A 15 -3.508 -9.780 0.501 1.00 0.00 O ATOM 0 H GLU A 15 -2.292 -6.502 -2.743 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.106 -7.164 -0.345 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.185 -8.730 -2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.742 -9.454 -1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.195 -7.911 -1.097 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.385 -9.008 -2.451 1.00 0.00 H new ATOM 229 N CYS A 16 1.383 -8.102 -0.841 1.00 0.00 N ATOM 230 CA CYS A 16 2.869 -8.092 -0.927 1.00 0.00 C ATOM 231 C CYS A 16 3.417 -9.513 -0.767 1.00 0.00 C ATOM 232 O CYS A 16 2.816 -10.355 -0.131 1.00 0.00 O ATOM 233 CB CYS A 16 3.432 -7.196 0.180 1.00 0.00 C ATOM 234 SG CYS A 16 3.250 -8.005 1.788 1.00 0.00 S ATOM 0 H CYS A 16 0.987 -8.813 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 16 3.169 -7.707 -1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.484 -6.985 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.910 -6.239 0.185 1.00 0.00 H new ATOM 239 N LEU A 17 4.562 -9.780 -1.335 1.00 0.00 N ATOM 240 CA LEU A 17 5.166 -11.140 -1.214 1.00 0.00 C ATOM 241 C LEU A 17 6.671 -10.992 -0.987 1.00 0.00 C ATOM 242 O LEU A 17 7.263 -11.691 -0.188 1.00 0.00 O ATOM 243 CB LEU A 17 4.917 -11.940 -2.497 1.00 0.00 C ATOM 244 CG LEU A 17 4.832 -10.989 -3.691 1.00 0.00 C ATOM 245 CD1 LEU A 17 5.047 -11.776 -4.985 1.00 0.00 C ATOM 246 CD2 LEU A 17 3.450 -10.333 -3.715 1.00 0.00 C ATOM 0 H LEU A 17 5.108 -9.113 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 17 4.712 -11.669 -0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.721 -12.660 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.992 -12.510 -2.408 1.00 0.00 H new ATOM 0 HG LEU A 17 5.600 -10.220 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.987 -11.099 -5.837 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.030 -12.247 -4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.278 -12.543 -5.076 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.384 -9.654 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.683 -11.103 -3.806 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.296 -9.775 -2.792 1.00 0.00 H new ATOM 258 N LYS A 18 7.289 -10.074 -1.679 1.00 0.00 N ATOM 259 CA LYS A 18 8.752 -9.856 -1.505 1.00 0.00 C ATOM 260 C LYS A 18 8.987 -8.403 -1.092 1.00 0.00 C ATOM 261 O LYS A 18 8.220 -7.524 -1.430 1.00 0.00 O ATOM 262 CB LYS A 18 9.476 -10.138 -2.824 1.00 0.00 C ATOM 263 CG LYS A 18 9.907 -11.605 -2.864 1.00 0.00 C ATOM 264 CD LYS A 18 8.850 -12.425 -3.606 1.00 0.00 C ATOM 265 CE LYS A 18 9.075 -12.302 -5.113 1.00 0.00 C ATOM 266 NZ LYS A 18 8.763 -13.605 -5.766 1.00 0.00 N ATOM 0 H LYS A 18 6.840 -9.463 -2.361 1.00 0.00 H new ATOM 0 HA LYS A 18 9.137 -10.528 -0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.820 -9.917 -3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.347 -9.489 -2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.872 -11.699 -3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.034 -11.986 -1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.907 -13.471 -3.303 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.852 -12.072 -3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.442 -11.516 -5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.108 -12.018 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.915 -13.525 -6.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.385 -14.344 -5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.771 -13.857 -5.582 1.00 0.00 H new ATOM 280 N ASP A 19 10.035 -8.139 -0.364 1.00 0.00 N ATOM 281 CA ASP A 19 10.305 -6.739 0.066 1.00 0.00 C ATOM 282 C ASP A 19 10.594 -5.874 -1.164 1.00 0.00 C ATOM 283 O ASP A 19 10.493 -4.664 -1.122 1.00 0.00 O ATOM 284 CB ASP A 19 11.513 -6.718 1.002 1.00 0.00 C ATOM 285 CG ASP A 19 11.272 -5.713 2.128 1.00 0.00 C ATOM 286 OD1 ASP A 19 10.152 -5.246 2.249 1.00 0.00 O ATOM 287 OD2 ASP A 19 12.213 -5.427 2.849 1.00 0.00 O ATOM 0 H ASP A 19 10.715 -8.830 -0.048 1.00 0.00 H new ATOM 0 HA ASP A 19 9.434 -6.344 0.589 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.681 -7.712 1.418 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.411 -6.449 0.447 1.00 0.00 H new ATOM 292 N ASP A 20 10.948 -6.485 -2.262 1.00 0.00 N ATOM 293 CA ASP A 20 11.235 -5.700 -3.492 1.00 0.00 C ATOM 294 C ASP A 20 9.917 -5.360 -4.188 1.00 0.00 C ATOM 295 O ASP A 20 9.833 -4.416 -4.948 1.00 0.00 O ATOM 296 CB ASP A 20 12.119 -6.517 -4.443 1.00 0.00 C ATOM 297 CG ASP A 20 11.872 -8.016 -4.259 1.00 0.00 C ATOM 298 OD1 ASP A 20 12.448 -8.584 -3.346 1.00 0.00 O ATOM 299 OD2 ASP A 20 11.111 -8.571 -5.035 1.00 0.00 O ATOM 0 H ASP A 20 11.050 -7.495 -2.358 1.00 0.00 H new ATOM 0 HA ASP A 20 11.759 -4.783 -3.221 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.911 -6.233 -5.475 1.00 0.00 H new ATOM 0 HB3 ASP A 20 13.169 -6.291 -4.256 1.00 0.00 H new ATOM 304 N TYR A 21 8.881 -6.112 -3.927 1.00 0.00 N ATOM 305 CA TYR A 21 7.570 -5.813 -4.569 1.00 0.00 C ATOM 306 C TYR A 21 6.967 -4.583 -3.895 1.00 0.00 C ATOM 307 O TYR A 21 6.304 -3.779 -4.520 1.00 0.00 O ATOM 308 CB TYR A 21 6.626 -7.005 -4.400 1.00 0.00 C ATOM 309 CG TYR A 21 5.275 -6.665 -4.990 1.00 0.00 C ATOM 310 CD1 TYR A 21 5.120 -6.576 -6.379 1.00 0.00 C ATOM 311 CD2 TYR A 21 4.178 -6.442 -4.150 1.00 0.00 C ATOM 312 CE1 TYR A 21 3.868 -6.266 -6.926 1.00 0.00 C ATOM 313 CE2 TYR A 21 2.927 -6.130 -4.699 1.00 0.00 C ATOM 314 CZ TYR A 21 2.773 -6.042 -6.086 1.00 0.00 C ATOM 315 OH TYR A 21 1.538 -5.738 -6.625 1.00 0.00 O ATOM 0 H TYR A 21 8.886 -6.916 -3.300 1.00 0.00 H new ATOM 0 HA TYR A 21 7.713 -5.624 -5.633 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.040 -7.884 -4.895 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.522 -7.253 -3.344 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.966 -6.746 -7.029 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.296 -6.510 -3.079 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.749 -6.200 -7.997 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.081 -5.957 -4.050 1.00 0.00 H new ATOM 0 HH TYR A 21 0.887 -5.614 -5.903 1.00 0.00 H new ATOM 325 N CYS A 22 7.205 -4.423 -2.621 1.00 0.00 N ATOM 326 CA CYS A 22 6.663 -3.238 -1.904 1.00 0.00 C ATOM 327 C CYS A 22 7.518 -2.024 -2.239 1.00 0.00 C ATOM 328 O CYS A 22 7.019 -1.004 -2.632 1.00 0.00 O ATOM 329 CB CYS A 22 6.715 -3.470 -0.393 1.00 0.00 C ATOM 330 SG CYS A 22 5.526 -4.748 0.089 1.00 0.00 S ATOM 0 H CYS A 22 7.753 -5.064 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 22 5.630 -3.076 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.721 -3.770 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.493 -2.541 0.132 1.00 0.00 H new ATOM 335 N ASN A 23 8.804 -2.133 -2.084 1.00 0.00 N ATOM 336 CA ASN A 23 9.704 -0.990 -2.388 1.00 0.00 C ATOM 337 C ASN A 23 9.482 -0.532 -3.820 1.00 0.00 C ATOM 338 O ASN A 23 9.379 0.640 -4.100 1.00 0.00 O ATOM 339 CB ASN A 23 11.140 -1.473 -2.228 1.00 0.00 C ATOM 340 CG ASN A 23 12.062 -0.281 -1.966 1.00 0.00 C ATOM 341 OD1 ASN A 23 11.608 0.784 -1.597 1.00 0.00 O ATOM 342 ND2 ASN A 23 13.349 -0.415 -2.139 1.00 0.00 N ATOM 0 H ASN A 23 9.276 -2.975 -1.756 1.00 0.00 H new ATOM 0 HA ASN A 23 9.501 -0.156 -1.716 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.205 -2.183 -1.403 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.458 -2.000 -3.128 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.972 0.374 -1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.732 -1.308 -2.449 1.00 0.00 H new ATOM 349 N ASP A 24 9.413 -1.453 -4.727 1.00 0.00 N ATOM 350 CA ASP A 24 9.194 -1.076 -6.154 1.00 0.00 C ATOM 351 C ASP A 24 7.804 -0.451 -6.298 1.00 0.00 C ATOM 352 O ASP A 24 7.663 0.740 -6.473 1.00 0.00 O ATOM 353 CB ASP A 24 9.281 -2.325 -7.029 1.00 0.00 C ATOM 354 CG ASP A 24 9.427 -1.913 -8.494 1.00 0.00 C ATOM 355 OD1 ASP A 24 8.411 -1.697 -9.133 1.00 0.00 O ATOM 356 OD2 ASP A 24 10.554 -1.823 -8.953 1.00 0.00 O ATOM 0 H ASP A 24 9.498 -2.454 -4.549 1.00 0.00 H new ATOM 0 HA ASP A 24 9.955 -0.361 -6.467 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.131 -2.936 -6.726 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.387 -2.936 -6.899 1.00 0.00 H new ATOM 361 N LEU A 25 6.780 -1.254 -6.221 1.00 0.00 N ATOM 362 CA LEU A 25 5.392 -0.727 -6.345 1.00 0.00 C ATOM 363 C LEU A 25 5.271 0.566 -5.532 1.00 0.00 C ATOM 364 O LEU A 25 4.474 1.436 -5.834 1.00 0.00 O ATOM 365 CB LEU A 25 4.422 -1.792 -5.810 1.00 0.00 C ATOM 366 CG LEU A 25 3.034 -1.195 -5.552 1.00 0.00 C ATOM 367 CD1 LEU A 25 2.083 -1.619 -6.672 1.00 0.00 C ATOM 368 CD2 LEU A 25 2.502 -1.721 -4.216 1.00 0.00 C ATOM 0 H LEU A 25 6.846 -2.262 -6.076 1.00 0.00 H new ATOM 0 HA LEU A 25 5.153 -0.508 -7.385 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.342 -2.609 -6.527 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.816 -2.216 -4.887 1.00 0.00 H new ATOM 0 HG LEU A 25 3.103 -0.108 -5.522 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.095 -1.195 -6.490 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.463 -1.258 -7.628 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.012 -2.706 -6.697 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.515 -1.300 -4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.432 -2.808 -4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.181 -1.430 -3.414 1.00 0.00 H new ATOM 380 N CYS A 26 6.060 0.691 -4.503 1.00 0.00 N ATOM 381 CA CYS A 26 6.021 1.895 -3.651 1.00 0.00 C ATOM 382 C CYS A 26 6.590 3.079 -4.427 1.00 0.00 C ATOM 383 O CYS A 26 5.994 4.132 -4.500 1.00 0.00 O ATOM 384 CB CYS A 26 6.873 1.621 -2.410 1.00 0.00 C ATOM 385 SG CYS A 26 5.863 0.871 -1.101 1.00 0.00 S ATOM 0 H CYS A 26 6.743 -0.010 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 26 4.998 2.129 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.698 0.957 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.313 2.551 -2.051 1.00 0.00 H new ATOM 390 N LEU A 27 7.738 2.909 -5.013 1.00 0.00 N ATOM 391 CA LEU A 27 8.349 4.011 -5.788 1.00 0.00 C ATOM 392 C LEU A 27 7.405 4.403 -6.922 1.00 0.00 C ATOM 393 O LEU A 27 7.275 5.560 -7.269 1.00 0.00 O ATOM 394 CB LEU A 27 9.685 3.538 -6.362 1.00 0.00 C ATOM 395 CG LEU A 27 10.746 3.571 -5.261 1.00 0.00 C ATOM 396 CD1 LEU A 27 11.719 2.405 -5.449 1.00 0.00 C ATOM 397 CD2 LEU A 27 11.511 4.895 -5.330 1.00 0.00 C ATOM 0 H LEU A 27 8.281 2.046 -4.986 1.00 0.00 H new ATOM 0 HA LEU A 27 8.520 4.874 -5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.587 2.527 -6.758 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.985 4.178 -7.192 1.00 0.00 H new ATOM 0 HG LEU A 27 10.262 3.482 -4.288 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.474 2.431 -4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.173 1.463 -5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.204 2.489 -6.421 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.267 4.919 -4.546 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.994 4.986 -6.303 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.817 5.724 -5.191 1.00 0.00 H new ATOM 409 N GLU A 28 6.741 3.441 -7.500 1.00 0.00 N ATOM 410 CA GLU A 28 5.802 3.742 -8.606 1.00 0.00 C ATOM 411 C GLU A 28 4.748 4.728 -8.118 1.00 0.00 C ATOM 412 O GLU A 28 4.399 5.676 -8.793 1.00 0.00 O ATOM 413 CB GLU A 28 5.132 2.446 -9.066 1.00 0.00 C ATOM 414 CG GLU A 28 5.732 2.011 -10.404 1.00 0.00 C ATOM 415 CD GLU A 28 5.439 3.074 -11.463 1.00 0.00 C ATOM 416 OE1 GLU A 28 4.391 2.992 -12.081 1.00 0.00 O ATOM 417 OE2 GLU A 28 6.267 3.952 -11.638 1.00 0.00 O ATOM 0 H GLU A 28 6.812 2.455 -7.249 1.00 0.00 H new ATOM 0 HA GLU A 28 6.344 4.182 -9.443 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.275 1.665 -8.320 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.057 2.596 -9.168 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.808 1.869 -10.303 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.312 1.053 -10.709 1.00 0.00 H new ATOM 424 N ARG A 29 4.240 4.504 -6.947 1.00 0.00 N ATOM 425 CA ARG A 29 3.203 5.415 -6.394 1.00 0.00 C ATOM 426 C ARG A 29 3.810 6.788 -6.110 1.00 0.00 C ATOM 427 O ARG A 29 3.129 7.787 -6.176 1.00 0.00 O ATOM 428 CB ARG A 29 2.639 4.836 -5.096 1.00 0.00 C ATOM 429 CG ARG A 29 2.521 3.316 -5.217 1.00 0.00 C ATOM 430 CD ARG A 29 1.252 2.849 -4.505 1.00 0.00 C ATOM 431 NE ARG A 29 0.615 1.731 -5.276 1.00 0.00 N ATOM 432 CZ ARG A 29 0.330 1.852 -6.548 1.00 0.00 C ATOM 433 NH1 ARG A 29 0.470 2.999 -7.154 1.00 0.00 N ATOM 434 NH2 ARG A 29 -0.133 0.823 -7.207 1.00 0.00 N ATOM 0 H ARG A 29 4.498 3.724 -6.342 1.00 0.00 H new ATOM 0 HA ARG A 29 2.402 5.517 -7.126 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.288 5.094 -4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.661 5.271 -4.887 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.491 3.025 -6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.396 2.836 -4.778 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.493 2.515 -3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.553 3.680 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 29 0.399 0.856 -4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.804 3.812 -6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.245 3.083 -8.145 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.271 -0.068 -6.730 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.357 0.911 -8.198 1.00 0.00 H new ATOM 448 N LYS A 30 5.084 6.805 -5.794 1.00 0.00 N ATOM 449 CA LYS A 30 5.842 8.073 -5.476 1.00 0.00 C ATOM 450 C LYS A 30 6.399 7.980 -4.052 1.00 0.00 C ATOM 451 O LYS A 30 6.926 8.936 -3.521 1.00 0.00 O ATOM 452 CB LYS A 30 4.957 9.325 -5.561 1.00 0.00 C ATOM 453 CG LYS A 30 3.983 9.349 -4.376 1.00 0.00 C ATOM 454 CD LYS A 30 4.322 10.520 -3.449 1.00 0.00 C ATOM 455 CE LYS A 30 3.934 11.833 -4.133 1.00 0.00 C ATOM 456 NZ LYS A 30 4.831 12.927 -3.665 1.00 0.00 N ATOM 0 H LYS A 30 5.656 5.962 -5.740 1.00 0.00 H new ATOM 0 HA LYS A 30 6.638 8.167 -6.215 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.577 10.222 -5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.403 9.328 -6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.959 9.444 -4.737 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.041 8.410 -3.826 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.789 10.417 -2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.387 10.518 -3.216 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.009 11.726 -5.215 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.896 12.079 -3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.565 13.818 -4.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.739 13.035 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.816 12.693 -3.902 1.00 0.00 H new ATOM 470 N ALA A 31 6.271 6.844 -3.425 1.00 0.00 N ATOM 471 CA ALA A 31 6.778 6.700 -2.030 1.00 0.00 C ATOM 472 C ALA A 31 8.297 6.514 -2.032 1.00 0.00 C ATOM 473 O ALA A 31 8.884 6.079 -3.004 1.00 0.00 O ATOM 474 CB ALA A 31 6.123 5.483 -1.375 1.00 0.00 C ATOM 0 H ALA A 31 5.837 6.008 -3.818 1.00 0.00 H new ATOM 0 HA ALA A 31 6.531 7.603 -1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.492 5.376 -0.355 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.041 5.617 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.368 4.587 -1.945 1.00 0.00 H new ATOM 480 N ASP A 32 8.932 6.837 -0.938 1.00 0.00 N ATOM 481 CA ASP A 32 10.399 6.685 -0.840 1.00 0.00 C ATOM 482 C ASP A 32 10.738 5.208 -0.697 1.00 0.00 C ATOM 483 O ASP A 32 11.471 4.644 -1.485 1.00 0.00 O ATOM 484 CB ASP A 32 10.897 7.429 0.400 1.00 0.00 C ATOM 485 CG ASP A 32 12.395 7.717 0.264 1.00 0.00 C ATOM 486 OD1 ASP A 32 13.179 6.863 0.644 1.00 0.00 O ATOM 487 OD2 ASP A 32 12.731 8.788 -0.214 1.00 0.00 O ATOM 0 H ASP A 32 8.483 7.205 -0.099 1.00 0.00 H new ATOM 0 HA ASP A 32 10.873 7.091 -1.734 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.347 8.362 0.521 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.711 6.832 1.293 1.00 0.00 H new ATOM 492 N LYS A 33 10.208 4.579 0.314 1.00 0.00 N ATOM 493 CA LYS A 33 10.500 3.129 0.523 1.00 0.00 C ATOM 494 C LYS A 33 9.250 2.415 1.039 1.00 0.00 C ATOM 495 O LYS A 33 8.265 3.035 1.380 1.00 0.00 O ATOM 496 CB LYS A 33 11.631 2.980 1.544 1.00 0.00 C ATOM 497 CG LYS A 33 11.234 3.674 2.848 1.00 0.00 C ATOM 498 CD LYS A 33 10.799 2.624 3.873 1.00 0.00 C ATOM 499 CE LYS A 33 12.034 2.003 4.528 1.00 0.00 C ATOM 500 NZ LYS A 33 11.845 0.529 4.646 1.00 0.00 N ATOM 0 H LYS A 33 9.587 5.002 1.004 1.00 0.00 H new ATOM 0 HA LYS A 33 10.801 2.683 -0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 33 11.833 1.925 1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 33 12.549 3.417 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 33 12.074 4.250 3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.422 4.378 2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.165 3.083 4.631 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.205 1.850 3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.922 2.220 3.934 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.195 2.440 5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.684 0.106 5.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.007 0.332 5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.712 0.119 3.699 1.00 0.00 H new ATOM 514 N GLY A 34 9.285 1.111 1.097 1.00 0.00 N ATOM 515 CA GLY A 34 8.102 0.353 1.589 1.00 0.00 C ATOM 516 C GLY A 34 8.452 -1.132 1.687 1.00 0.00 C ATOM 517 O GLY A 34 9.203 -1.654 0.886 1.00 0.00 O ATOM 0 H GLY A 34 10.084 0.538 0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.795 0.730 2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.259 0.495 0.913 1.00 0.00 H new ATOM 521 N TYR A 35 7.911 -1.825 2.655 1.00 0.00 N ATOM 522 CA TYR A 35 8.220 -3.278 2.779 1.00 0.00 C ATOM 523 C TYR A 35 6.934 -4.096 2.771 1.00 0.00 C ATOM 524 O TYR A 35 5.841 -3.569 2.766 1.00 0.00 O ATOM 525 CB TYR A 35 8.981 -3.569 4.076 1.00 0.00 C ATOM 526 CG TYR A 35 8.378 -2.812 5.240 1.00 0.00 C ATOM 527 CD1 TYR A 35 7.008 -2.919 5.528 1.00 0.00 C ATOM 528 CD2 TYR A 35 9.198 -2.019 6.052 1.00 0.00 C ATOM 529 CE1 TYR A 35 6.467 -2.238 6.622 1.00 0.00 C ATOM 530 CE2 TYR A 35 8.653 -1.334 7.144 1.00 0.00 C ATOM 531 CZ TYR A 35 7.288 -1.446 7.430 1.00 0.00 C ATOM 532 OH TYR A 35 6.752 -0.780 8.513 1.00 0.00 O ATOM 0 H TYR A 35 7.274 -1.451 3.359 1.00 0.00 H new ATOM 0 HA TYR A 35 8.842 -3.556 1.928 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.959 -4.639 4.283 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.028 -3.289 3.958 1.00 0.00 H new ATOM 0 HD1 TYR A 35 6.372 -3.528 4.903 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.253 -1.936 5.835 1.00 0.00 H new ATOM 0 HE1 TYR A 35 5.413 -2.324 6.843 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.286 -0.719 7.766 1.00 0.00 H new ATOM 0 HH TYR A 35 7.277 0.027 8.693 1.00 0.00 H new ATOM 542 N CYS A 36 7.071 -5.386 2.758 1.00 0.00 N ATOM 543 CA CYS A 36 5.886 -6.280 2.734 1.00 0.00 C ATOM 544 C CYS A 36 5.493 -6.704 4.149 1.00 0.00 C ATOM 545 O CYS A 36 6.154 -7.504 4.781 1.00 0.00 O ATOM 546 CB CYS A 36 6.256 -7.497 1.898 1.00 0.00 C ATOM 547 SG CYS A 36 5.056 -8.838 2.134 1.00 0.00 S ATOM 0 H CYS A 36 7.970 -5.869 2.763 1.00 0.00 H new ATOM 0 HA CYS A 36 5.029 -5.761 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.295 -7.221 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.252 -7.843 2.174 1.00 0.00 H new ATOM 552 N TYR A 37 4.399 -6.185 4.635 1.00 0.00 N ATOM 553 CA TYR A 37 3.923 -6.561 5.992 1.00 0.00 C ATOM 554 C TYR A 37 2.866 -7.658 5.833 1.00 0.00 C ATOM 555 O TYR A 37 1.725 -7.394 5.493 1.00 0.00 O ATOM 556 CB TYR A 37 3.320 -5.330 6.676 1.00 0.00 C ATOM 557 CG TYR A 37 3.130 -5.607 8.148 1.00 0.00 C ATOM 558 CD1 TYR A 37 4.242 -5.853 8.963 1.00 0.00 C ATOM 559 CD2 TYR A 37 1.844 -5.616 8.699 1.00 0.00 C ATOM 560 CE1 TYR A 37 4.067 -6.108 10.329 1.00 0.00 C ATOM 561 CE2 TYR A 37 1.669 -5.872 10.064 1.00 0.00 C ATOM 562 CZ TYR A 37 2.780 -6.118 10.879 1.00 0.00 C ATOM 563 OH TYR A 37 2.606 -6.369 12.225 1.00 0.00 O ATOM 0 H TYR A 37 3.811 -5.511 4.144 1.00 0.00 H new ATOM 0 HA TYR A 37 4.745 -6.928 6.606 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.975 -4.469 6.540 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.364 -5.079 6.217 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.235 -5.846 8.538 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.986 -5.425 8.071 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.925 -6.297 10.958 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.676 -5.880 10.489 1.00 0.00 H new ATOM 0 HH TYR A 37 1.651 -6.338 12.443 1.00 0.00 H new ATOM 573 N TRP A 38 3.252 -8.891 6.035 1.00 0.00 N ATOM 574 CA TRP A 38 2.295 -10.020 5.856 1.00 0.00 C ATOM 575 C TRP A 38 1.272 -10.059 6.998 1.00 0.00 C ATOM 576 O TRP A 38 0.344 -9.278 7.020 1.00 0.00 O ATOM 577 CB TRP A 38 3.068 -11.341 5.783 1.00 0.00 C ATOM 578 CG TRP A 38 3.259 -11.715 4.348 1.00 0.00 C ATOM 579 CD1 TRP A 38 4.308 -11.348 3.577 1.00 0.00 C ATOM 580 CD2 TRP A 38 2.390 -12.519 3.501 1.00 0.00 C ATOM 581 NE1 TRP A 38 4.136 -11.875 2.309 1.00 0.00 N ATOM 582 CE2 TRP A 38 2.967 -12.604 2.213 1.00 0.00 C ATOM 583 CE3 TRP A 38 1.166 -13.175 3.726 1.00 0.00 C ATOM 584 CZ2 TRP A 38 2.351 -13.317 1.183 1.00 0.00 C ATOM 585 CZ3 TRP A 38 0.544 -13.893 2.692 1.00 0.00 C ATOM 586 CH2 TRP A 38 1.134 -13.962 1.423 1.00 0.00 C ATOM 0 H TRP A 38 4.193 -9.164 6.317 1.00 0.00 H new ATOM 0 HA TRP A 38 1.749 -9.872 4.925 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.034 -11.240 6.277 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.523 -12.126 6.307 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.143 -10.743 3.898 1.00 0.00 H new ATOM 0 HE1 TRP A 38 4.792 -11.741 1.540 1.00 0.00 H new ATOM 0 HE3 TRP A 38 0.702 -13.126 4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 2.811 -13.370 0.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -0.394 -14.395 2.876 1.00 0.00 H new ATOM 0 HH2 TRP A 38 0.649 -14.513 0.631 1.00 0.00 H new ATOM 597 N GLY A 39 1.403 -10.968 7.934 1.00 0.00 N ATOM 598 CA GLY A 39 0.393 -11.037 9.026 1.00 0.00 C ATOM 599 C GLY A 39 -0.993 -10.974 8.383 1.00 0.00 C ATOM 600 O GLY A 39 -1.939 -10.465 8.953 1.00 0.00 O ATOM 0 H GLY A 39 2.156 -11.654 7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.509 -11.959 9.596 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.528 -10.211 9.725 1.00 0.00 H new ATOM 604 N LYS A 40 -1.103 -11.470 7.176 1.00 0.00 N ATOM 605 CA LYS A 40 -2.405 -11.424 6.459 1.00 0.00 C ATOM 606 C LYS A 40 -2.761 -9.961 6.216 1.00 0.00 C ATOM 607 O LYS A 40 -3.844 -9.508 6.531 1.00 0.00 O ATOM 608 CB LYS A 40 -3.491 -12.097 7.302 1.00 0.00 C ATOM 609 CG LYS A 40 -3.699 -13.535 6.817 1.00 0.00 C ATOM 610 CD LYS A 40 -3.958 -13.539 5.307 1.00 0.00 C ATOM 611 CE LYS A 40 -4.783 -14.770 4.935 1.00 0.00 C ATOM 612 NZ LYS A 40 -6.194 -14.566 5.368 1.00 0.00 N ATOM 0 H LYS A 40 -0.341 -11.906 6.658 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.332 -11.955 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.203 -12.095 8.353 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.424 -11.538 7.226 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.820 -14.137 7.046 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.541 -13.988 7.341 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.487 -12.632 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.012 -13.544 4.765 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.741 -14.938 3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.369 -15.658 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.821 -15.175 4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.287 -14.810 6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.460 -13.570 5.227 1.00 0.00 H new ATOM 626 N VAL A 41 -1.840 -9.214 5.670 1.00 0.00 N ATOM 627 CA VAL A 41 -2.099 -7.773 5.417 1.00 0.00 C ATOM 628 C VAL A 41 -1.743 -7.420 3.963 1.00 0.00 C ATOM 629 O VAL A 41 -2.418 -7.837 3.042 1.00 0.00 O ATOM 630 CB VAL A 41 -1.263 -6.943 6.394 1.00 0.00 C ATOM 631 CG1 VAL A 41 -1.567 -5.459 6.197 1.00 0.00 C ATOM 632 CG2 VAL A 41 -1.617 -7.344 7.828 1.00 0.00 C ATOM 0 H VAL A 41 -0.917 -9.544 5.388 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.156 -7.553 5.569 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.204 -7.124 6.210 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.971 -4.870 6.894 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.322 -5.170 5.175 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.626 -5.277 6.382 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.024 -6.755 8.527 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.676 -7.160 8.006 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.403 -8.403 7.973 1.00 0.00 H new ATOM 642 N SER A 42 -0.706 -6.647 3.736 1.00 0.00 N ATOM 643 CA SER A 42 -0.356 -6.279 2.328 1.00 0.00 C ATOM 644 C SER A 42 0.984 -5.531 2.292 1.00 0.00 C ATOM 645 O SER A 42 1.735 -5.522 3.247 1.00 0.00 O ATOM 646 CB SER A 42 -1.457 -5.379 1.764 1.00 0.00 C ATOM 647 OG SER A 42 -2.358 -6.167 0.997 1.00 0.00 O ATOM 0 H SER A 42 -0.095 -6.260 4.455 1.00 0.00 H new ATOM 0 HA SER A 42 -0.268 -7.185 1.729 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.989 -4.883 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.021 -4.596 1.144 1.00 0.00 H new ATOM 0 HG SER A 42 -2.702 -6.900 1.549 1.00 0.00 H new ATOM 653 N CYS A 43 1.274 -4.892 1.189 1.00 0.00 N ATOM 654 CA CYS A 43 2.549 -4.123 1.064 1.00 0.00 C ATOM 655 C CYS A 43 2.479 -2.886 1.964 1.00 0.00 C ATOM 656 O CYS A 43 1.434 -2.536 2.476 1.00 0.00 O ATOM 657 CB CYS A 43 2.720 -3.649 -0.386 1.00 0.00 C ATOM 658 SG CYS A 43 4.007 -4.605 -1.237 1.00 0.00 S ATOM 0 H CYS A 43 0.677 -4.869 0.362 1.00 0.00 H new ATOM 0 HA CYS A 43 3.384 -4.761 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.775 -3.750 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.981 -2.591 -0.398 1.00 0.00 H new ATOM 663 N TYR A 44 3.581 -2.210 2.140 1.00 0.00 N ATOM 664 CA TYR A 44 3.579 -0.976 2.985 1.00 0.00 C ATOM 665 C TYR A 44 4.522 0.056 2.362 1.00 0.00 C ATOM 666 O TYR A 44 5.666 -0.239 2.082 1.00 0.00 O ATOM 667 CB TYR A 44 4.058 -1.311 4.400 1.00 0.00 C ATOM 668 CG TYR A 44 3.477 -0.317 5.380 1.00 0.00 C ATOM 669 CD1 TYR A 44 2.245 -0.588 5.981 1.00 0.00 C ATOM 670 CD2 TYR A 44 4.165 0.869 5.696 1.00 0.00 C ATOM 671 CE1 TYR A 44 1.695 0.315 6.893 1.00 0.00 C ATOM 672 CE2 TYR A 44 3.613 1.772 6.612 1.00 0.00 C ATOM 673 CZ TYR A 44 2.377 1.495 7.210 1.00 0.00 C ATOM 674 OH TYR A 44 1.832 2.383 8.116 1.00 0.00 O ATOM 0 H TYR A 44 4.485 -2.457 1.736 1.00 0.00 H new ATOM 0 HA TYR A 44 2.567 -0.574 3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.753 -2.322 4.668 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.147 -1.285 4.442 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.717 -1.498 5.739 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.117 1.082 5.233 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.742 0.102 7.354 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.140 2.682 6.858 1.00 0.00 H new ATOM 0 HH TYR A 44 2.433 3.150 8.224 1.00 0.00 H new ATOM 684 N CYS A 45 4.061 1.260 2.136 1.00 0.00 N ATOM 685 CA CYS A 45 4.959 2.284 1.525 1.00 0.00 C ATOM 686 C CYS A 45 5.365 3.327 2.557 1.00 0.00 C ATOM 687 O CYS A 45 4.920 3.326 3.690 1.00 0.00 O ATOM 688 CB CYS A 45 4.259 3.001 0.367 1.00 0.00 C ATOM 689 SG CYS A 45 4.131 1.909 -1.073 1.00 0.00 S ATOM 0 H CYS A 45 3.114 1.575 2.345 1.00 0.00 H new ATOM 0 HA CYS A 45 5.842 1.763 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.264 3.320 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.814 3.900 0.100 1.00 0.00 H new ATOM 694 N TYR A 46 6.211 4.221 2.141 1.00 0.00 N ATOM 695 CA TYR A 46 6.698 5.300 3.034 1.00 0.00 C ATOM 696 C TYR A 46 7.027 6.518 2.172 1.00 0.00 C ATOM 697 O TYR A 46 8.172 6.753 1.830 1.00 0.00 O ATOM 698 CB TYR A 46 7.969 4.832 3.738 1.00 0.00 C ATOM 699 CG TYR A 46 7.625 3.942 4.905 1.00 0.00 C ATOM 700 CD1 TYR A 46 7.353 4.508 6.150 1.00 0.00 C ATOM 701 CD2 TYR A 46 7.588 2.553 4.745 1.00 0.00 C ATOM 702 CE1 TYR A 46 7.044 3.692 7.240 1.00 0.00 C ATOM 703 CE2 TYR A 46 7.276 1.733 5.836 1.00 0.00 C ATOM 704 CZ TYR A 46 7.004 2.305 7.084 1.00 0.00 C ATOM 705 OH TYR A 46 6.698 1.502 8.161 1.00 0.00 O ATOM 0 H TYR A 46 6.594 4.249 1.196 1.00 0.00 H new ATOM 0 HA TYR A 46 5.940 5.550 3.777 1.00 0.00 H new ATOM 0 HB2 TYR A 46 8.604 4.292 3.035 1.00 0.00 H new ATOM 0 HB3 TYR A 46 8.539 5.694 4.085 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.381 5.581 6.272 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.800 2.114 3.781 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.836 4.133 8.203 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.245 0.660 5.715 1.00 0.00 H new ATOM 0 HH TYR A 46 6.267 0.681 7.845 1.00 0.00 H new ATOM 715 N GLY A 47 6.031 7.279 1.807 1.00 0.00 N ATOM 716 CA GLY A 47 6.269 8.482 0.953 1.00 0.00 C ATOM 717 C GLY A 47 5.081 8.697 0.006 1.00 0.00 C ATOM 718 O GLY A 47 5.236 9.202 -1.088 1.00 0.00 O ATOM 0 H GLY A 47 5.057 7.120 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.408 9.362 1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.185 8.354 0.377 1.00 0.00 H new ATOM 722 N LEU A 48 3.896 8.333 0.421 1.00 0.00 N ATOM 723 CA LEU A 48 2.704 8.535 -0.449 1.00 0.00 C ATOM 724 C LEU A 48 2.134 9.926 -0.165 1.00 0.00 C ATOM 725 O LEU A 48 2.380 10.485 0.884 1.00 0.00 O ATOM 726 CB LEU A 48 1.648 7.470 -0.125 1.00 0.00 C ATOM 727 CG LEU A 48 2.255 6.068 -0.253 1.00 0.00 C ATOM 728 CD1 LEU A 48 1.183 5.021 0.055 1.00 0.00 C ATOM 729 CD2 LEU A 48 2.772 5.859 -1.680 1.00 0.00 C ATOM 0 H LEU A 48 3.704 7.904 1.326 1.00 0.00 H new ATOM 0 HA LEU A 48 2.983 8.450 -1.499 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.268 7.619 0.886 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.800 7.570 -0.802 1.00 0.00 H new ATOM 0 HG LEU A 48 3.081 5.966 0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.612 4.023 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.813 5.166 1.070 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.358 5.126 -0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.203 4.862 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.947 5.961 -2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.535 6.605 -1.904 1.00 0.00 H new ATOM 741 N PRO A 49 1.389 10.449 -1.101 1.00 0.00 N ATOM 742 CA PRO A 49 0.784 11.780 -0.948 1.00 0.00 C ATOM 743 C PRO A 49 -0.072 11.812 0.320 1.00 0.00 C ATOM 744 O PRO A 49 -0.586 10.802 0.756 1.00 0.00 O ATOM 745 CB PRO A 49 -0.072 11.970 -2.209 1.00 0.00 C ATOM 746 CG PRO A 49 0.165 10.741 -3.125 1.00 0.00 C ATOM 747 CD PRO A 49 1.082 9.765 -2.369 1.00 0.00 C ATOM 0 HA PRO A 49 1.522 12.576 -0.847 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -1.127 12.055 -1.947 1.00 0.00 H new ATOM 0 HB3 PRO A 49 0.203 12.890 -2.724 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -0.782 10.261 -3.374 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.624 11.047 -4.065 1.00 0.00 H new ATOM 0 HD2 PRO A 49 0.586 8.810 -2.194 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.989 9.554 -2.935 1.00 0.00 H new ATOM 755 N ASP A 50 -0.220 12.956 0.925 1.00 0.00 N ATOM 756 CA ASP A 50 -1.027 13.042 2.159 1.00 0.00 C ATOM 757 C ASP A 50 -2.462 12.629 1.857 1.00 0.00 C ATOM 758 O ASP A 50 -3.091 11.907 2.606 1.00 0.00 O ATOM 759 CB ASP A 50 -0.997 14.483 2.659 1.00 0.00 C ATOM 760 CG ASP A 50 0.132 14.652 3.677 1.00 0.00 C ATOM 761 OD1 ASP A 50 1.281 14.574 3.275 1.00 0.00 O ATOM 762 OD2 ASP A 50 -0.170 14.862 4.840 1.00 0.00 O ATOM 0 H ASP A 50 0.188 13.837 0.611 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.621 12.377 2.922 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.850 15.166 1.822 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.953 14.740 3.116 1.00 0.00 H new ATOM 767 N ASN A 51 -2.976 13.098 0.768 1.00 0.00 N ATOM 768 CA ASN A 51 -4.361 12.774 0.383 1.00 0.00 C ATOM 769 C ASN A 51 -4.409 11.435 -0.364 1.00 0.00 C ATOM 770 O ASN A 51 -5.441 11.029 -0.858 1.00 0.00 O ATOM 771 CB ASN A 51 -4.898 13.894 -0.509 1.00 0.00 C ATOM 772 CG ASN A 51 -3.843 14.326 -1.527 1.00 0.00 C ATOM 773 OD1 ASN A 51 -2.910 13.601 -1.813 1.00 0.00 O ATOM 774 ND2 ASN A 51 -3.970 15.487 -2.097 1.00 0.00 N ATOM 0 H ASN A 51 -2.482 13.706 0.115 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.977 12.686 1.278 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -5.794 13.554 -1.028 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -5.189 14.747 0.105 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -3.285 15.794 -2.788 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -4.755 16.092 -1.854 1.00 0.00 H new ATOM 781 N SER A 52 -3.304 10.743 -0.450 1.00 0.00 N ATOM 782 CA SER A 52 -3.304 9.432 -1.165 1.00 0.00 C ATOM 783 C SER A 52 -4.276 8.468 -0.466 1.00 0.00 C ATOM 784 O SER A 52 -4.153 8.229 0.719 1.00 0.00 O ATOM 785 CB SER A 52 -1.900 8.829 -1.141 1.00 0.00 C ATOM 786 OG SER A 52 -2.000 7.412 -1.101 1.00 0.00 O ATOM 0 H SER A 52 -2.406 11.026 -0.059 1.00 0.00 H new ATOM 0 HA SER A 52 -3.616 9.588 -2.198 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.342 9.141 -2.024 1.00 0.00 H new ATOM 0 HB3 SER A 52 -1.351 9.191 -0.272 1.00 0.00 H new ATOM 0 HG SER A 52 -1.224 7.016 -1.549 1.00 0.00 H new ATOM 792 N PRO A 53 -5.214 7.941 -1.217 1.00 0.00 N ATOM 793 CA PRO A 53 -6.213 7.001 -0.676 1.00 0.00 C ATOM 794 C PRO A 53 -5.542 5.725 -0.154 1.00 0.00 C ATOM 795 O PRO A 53 -5.063 4.903 -0.913 1.00 0.00 O ATOM 796 CB PRO A 53 -7.127 6.672 -1.862 1.00 0.00 C ATOM 797 CG PRO A 53 -6.601 7.450 -3.094 1.00 0.00 C ATOM 798 CD PRO A 53 -5.360 8.239 -2.652 1.00 0.00 C ATOM 0 HA PRO A 53 -6.758 7.431 0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -7.127 5.600 -2.059 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -8.156 6.956 -1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -6.350 6.763 -3.902 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -7.367 8.125 -3.476 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.476 7.932 -3.211 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.490 9.308 -2.823 1.00 0.00 H new ATOM 806 N THR A 54 -5.520 5.549 1.137 1.00 0.00 N ATOM 807 CA THR A 54 -4.902 4.326 1.715 1.00 0.00 C ATOM 808 C THR A 54 -5.964 3.560 2.499 1.00 0.00 C ATOM 809 O THR A 54 -6.958 4.119 2.919 1.00 0.00 O ATOM 810 CB THR A 54 -3.760 4.723 2.643 1.00 0.00 C ATOM 811 OG1 THR A 54 -4.265 5.522 3.704 1.00 0.00 O ATOM 812 CG2 THR A 54 -2.729 5.515 1.846 1.00 0.00 C ATOM 0 H THR A 54 -5.905 6.203 1.819 1.00 0.00 H new ATOM 0 HA THR A 54 -4.509 3.695 0.918 1.00 0.00 H new ATOM 0 HB THR A 54 -3.294 3.831 3.061 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.530 5.775 4.301 1.00 0.00 H new ATOM 0 HG21 THR A 54 -1.907 5.804 2.501 1.00 0.00 H new ATOM 0 HG22 THR A 54 -2.346 4.898 1.033 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.196 6.409 1.434 1.00 0.00 H new ATOM 820 N LYS A 55 -5.772 2.284 2.691 1.00 0.00 N ATOM 821 CA LYS A 55 -6.781 1.487 3.438 1.00 0.00 C ATOM 822 C LYS A 55 -7.265 2.269 4.657 1.00 0.00 C ATOM 823 O LYS A 55 -6.481 2.760 5.447 1.00 0.00 O ATOM 824 CB LYS A 55 -6.165 0.167 3.893 1.00 0.00 C ATOM 825 CG LYS A 55 -7.059 -0.984 3.435 1.00 0.00 C ATOM 826 CD LYS A 55 -8.350 -0.987 4.253 1.00 0.00 C ATOM 827 CE LYS A 55 -9.178 -2.218 3.886 1.00 0.00 C ATOM 828 NZ LYS A 55 -10.107 -1.878 2.772 1.00 0.00 N ATOM 0 H LYS A 55 -4.960 1.761 2.363 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.627 1.285 2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.164 0.055 3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -6.061 0.154 4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.289 -0.880 2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.537 -1.933 3.556 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -8.119 -0.994 5.318 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.920 -0.079 4.057 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.521 -3.036 3.589 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.743 -2.561 4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.189 -2.691 2.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.044 -1.647 3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -9.737 -1.059 2.249 1.00 0.00 H new ATOM 842 N THR A 56 -8.553 2.389 4.814 1.00 0.00 N ATOM 843 CA THR A 56 -9.095 3.140 5.979 1.00 0.00 C ATOM 844 C THR A 56 -9.968 2.207 6.822 1.00 0.00 C ATOM 845 O THR A 56 -9.927 1.003 6.673 1.00 0.00 O ATOM 846 CB THR A 56 -9.932 4.317 5.475 1.00 0.00 C ATOM 847 OG1 THR A 56 -9.412 4.763 4.230 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.879 5.457 6.492 1.00 0.00 C ATOM 0 H THR A 56 -9.255 1.999 4.185 1.00 0.00 H new ATOM 0 HA THR A 56 -8.275 3.515 6.591 1.00 0.00 H new ATOM 0 HB THR A 56 -10.967 4.000 5.345 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.947 5.516 3.903 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.476 6.295 6.131 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.277 5.112 7.446 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.846 5.778 6.625 1.00 0.00 H new ATOM 856 N SER A 57 -10.747 2.753 7.714 1.00 0.00 N ATOM 857 CA SER A 57 -11.609 1.902 8.572 1.00 0.00 C ATOM 858 C SER A 57 -12.785 1.351 7.757 1.00 0.00 C ATOM 859 O SER A 57 -13.885 1.863 7.816 1.00 0.00 O ATOM 860 CB SER A 57 -12.142 2.737 9.736 1.00 0.00 C ATOM 861 OG SER A 57 -13.155 3.614 9.259 1.00 0.00 O ATOM 0 H SER A 57 -10.822 3.756 7.884 1.00 0.00 H new ATOM 0 HA SER A 57 -11.022 1.067 8.954 1.00 0.00 H new ATOM 0 HB2 SER A 57 -12.544 2.086 10.512 1.00 0.00 H new ATOM 0 HB3 SER A 57 -11.333 3.310 10.189 1.00 0.00 H new ATOM 0 HG SER A 57 -13.943 3.093 8.999 1.00 0.00 H new ATOM 867 N GLY A 58 -12.566 0.308 7.002 1.00 0.00 N ATOM 868 CA GLY A 58 -13.677 -0.272 6.195 1.00 0.00 C ATOM 869 C GLY A 58 -13.133 -1.381 5.291 1.00 0.00 C ATOM 870 O GLY A 58 -11.941 -1.504 5.092 1.00 0.00 O ATOM 0 H GLY A 58 -11.668 -0.166 6.910 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -14.448 -0.672 6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -14.145 0.505 5.592 1.00 0.00 H new ATOM 874 N LYS A 59 -13.998 -2.188 4.741 1.00 0.00 N ATOM 875 CA LYS A 59 -13.533 -3.287 3.849 1.00 0.00 C ATOM 876 C LYS A 59 -13.435 -2.765 2.415 1.00 0.00 C ATOM 877 O LYS A 59 -14.145 -1.858 2.024 1.00 0.00 O ATOM 878 CB LYS A 59 -14.532 -4.444 3.902 1.00 0.00 C ATOM 879 CG LYS A 59 -13.840 -5.696 4.445 1.00 0.00 C ATOM 880 CD LYS A 59 -14.893 -6.662 4.993 1.00 0.00 C ATOM 881 CE LYS A 59 -14.238 -8.008 5.314 1.00 0.00 C ATOM 882 NZ LYS A 59 -13.903 -8.068 6.766 1.00 0.00 N ATOM 0 H LYS A 59 -15.008 -2.134 4.871 1.00 0.00 H new ATOM 0 HA LYS A 59 -12.555 -3.637 4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -15.377 -4.179 4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -14.931 -4.639 2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -13.264 -6.178 3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -13.136 -5.424 5.231 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -15.351 -6.246 5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -15.690 -6.799 4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -14.912 -8.824 5.052 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -13.335 -8.136 4.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -13.458 -8.983 6.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -13.245 -7.298 7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -14.772 -7.965 7.327 1.00 0.00 H new ATOM 896 N CYS A 60 -12.562 -3.329 1.626 1.00 0.00 N ATOM 897 CA CYS A 60 -12.419 -2.862 0.219 1.00 0.00 C ATOM 898 C CYS A 60 -13.698 -3.176 -0.558 1.00 0.00 C ATOM 899 O CYS A 60 -14.299 -4.219 -0.392 1.00 0.00 O ATOM 900 CB CYS A 60 -11.236 -3.574 -0.440 1.00 0.00 C ATOM 901 SG CYS A 60 -10.899 -2.810 -2.047 1.00 0.00 S ATOM 0 H CYS A 60 -11.942 -4.093 1.895 1.00 0.00 H new ATOM 0 HA CYS A 60 -12.245 -1.786 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.355 -3.508 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -11.459 -4.633 -0.567 1.00 0.00 H new ATOM 906 N ASN A 61 -14.115 -2.281 -1.409 1.00 0.00 N ATOM 907 CA ASN A 61 -15.350 -2.523 -2.203 1.00 0.00 C ATOM 908 C ASN A 61 -14.987 -2.556 -3.693 1.00 0.00 C ATOM 909 O ASN A 61 -14.333 -1.656 -4.182 1.00 0.00 O ATOM 910 CB ASN A 61 -16.352 -1.388 -1.945 1.00 0.00 C ATOM 911 CG ASN A 61 -17.429 -1.379 -3.038 1.00 0.00 C ATOM 912 OD1 ASN A 61 -17.586 -2.339 -3.763 1.00 0.00 O ATOM 913 ND2 ASN A 61 -18.178 -0.321 -3.191 1.00 0.00 N ATOM 0 H ASN A 61 -13.652 -1.390 -1.589 1.00 0.00 H new ATOM 0 HA ASN A 61 -15.797 -3.473 -1.912 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -16.816 -1.517 -0.967 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -15.832 -0.430 -1.927 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -18.893 -0.303 -3.918 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -18.049 0.488 -2.583 1.00 0.00 H new ATOM 920 N PRO A 62 -15.417 -3.591 -4.374 1.00 0.00 N ATOM 921 CA PRO A 62 -15.135 -3.741 -5.812 1.00 0.00 C ATOM 922 C PRO A 62 -15.632 -2.510 -6.577 1.00 0.00 C ATOM 923 O PRO A 62 -16.781 -2.427 -6.964 1.00 0.00 O ATOM 924 CB PRO A 62 -15.907 -5.000 -6.233 1.00 0.00 C ATOM 925 CG PRO A 62 -16.542 -5.613 -4.957 1.00 0.00 C ATOM 926 CD PRO A 62 -16.210 -4.684 -3.778 1.00 0.00 C ATOM 0 HA PRO A 62 -14.070 -3.830 -6.024 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -16.678 -4.750 -6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -15.239 -5.717 -6.710 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -17.621 -5.710 -5.075 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -16.150 -6.614 -4.778 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -17.116 -4.304 -3.306 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -15.645 -5.209 -3.007 1.00 0.00 H new ATOM 934 N ALA A 63 -14.772 -1.550 -6.792 1.00 0.00 N ATOM 935 CA ALA A 63 -15.189 -0.322 -7.526 1.00 0.00 C ATOM 936 C ALA A 63 -16.017 0.567 -6.596 1.00 0.00 C ATOM 937 O ALA A 63 -16.125 1.749 -6.878 1.00 0.00 O ATOM 938 CB ALA A 63 -16.031 -0.713 -8.741 1.00 0.00 C ATOM 939 OXT ALA A 63 -16.530 0.050 -5.618 1.00 0.00 O ATOM 0 H ALA A 63 -13.798 -1.564 -6.490 1.00 0.00 H new ATOM 0 HA ALA A 63 -14.305 0.221 -7.859 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -16.336 0.186 -9.277 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -15.442 -1.348 -9.403 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -16.917 -1.256 -8.411 1.00 0.00 H new TER 945 ALA A 63