USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 237 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 73 THR OG1 : rot 75:sc= 1.27 USER MOD Set 1.2: A 90 THR OG1 : rot 173:sc= 0.938 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 105:sc= 1.47 USER MOD Single : A 67 ASN : amide:sc= 0.655 K(o=0.66,f=-4.5!) USER MOD Single : A 70 GLN : amide:sc= 0.223 X(o=0.22,f=0) USER MOD Single : A 72 LYS NZ :NH3+ 157:sc= -0.58 (180deg=-1.73!) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 1.17 K(o=1.2,f=-0.46) USER MOD Single : A 78 ASN : amide:sc= 1.29 K(o=1.3,f=-5.3!) USER MOD Single : A 83 SER OG : rot 180:sc= 0.105 USER MOD Single : A 86 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.11) USER MOD Single : A 87 MET CE :methyl 177:sc= 0 (180deg=-0.0206) USER MOD Single : A 89 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 30:sc= 0 USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -16.079 -4.750 6.581 1.00 0.00 N ATOM 2 CA GLY A 63 -15.754 -3.720 5.567 1.00 0.00 C ATOM 3 C GLY A 63 -14.429 -3.983 4.887 1.00 0.00 C ATOM 4 O GLY A 63 -14.272 -4.998 4.205 1.00 0.00 O ATOM 0 HA2 GLY A 63 -16.545 -3.689 4.817 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -15.727 -2.740 6.043 1.00 0.00 H new ATOM 10 N SER A 64 -13.472 -3.077 5.090 1.00 0.00 N ATOM 11 CA SER A 64 -12.171 -3.144 4.425 1.00 0.00 C ATOM 12 C SER A 64 -12.344 -3.236 2.907 1.00 0.00 C ATOM 13 O SER A 64 -12.173 -4.299 2.308 1.00 0.00 O ATOM 14 CB SER A 64 -11.357 -4.331 4.955 1.00 0.00 C ATOM 15 OG SER A 64 -10.805 -4.040 6.229 1.00 0.00 O ATOM 0 H SER A 64 -13.576 -2.279 5.717 1.00 0.00 H new ATOM 0 HA SER A 64 -11.623 -2.228 4.648 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.995 -5.212 5.024 1.00 0.00 H new ATOM 0 HB3 SER A 64 -10.557 -4.570 4.254 1.00 0.00 H new ATOM 0 HG SER A 64 -10.292 -4.812 6.547 1.00 0.00 H new ATOM 21 N SER A 65 -12.699 -2.108 2.305 1.00 0.00 N ATOM 22 CA SER A 65 -12.974 -2.028 0.876 1.00 0.00 C ATOM 23 C SER A 65 -11.759 -2.443 0.047 1.00 0.00 C ATOM 24 O SER A 65 -10.617 -2.281 0.485 1.00 0.00 O ATOM 25 CB SER A 65 -13.368 -0.596 0.527 1.00 0.00 C ATOM 26 OG SER A 65 -13.015 0.287 1.583 1.00 0.00 O ATOM 0 H SER A 65 -12.805 -1.220 2.796 1.00 0.00 H new ATOM 0 HA SER A 65 -13.787 -2.714 0.641 1.00 0.00 H new ATOM 0 HB2 SER A 65 -12.871 -0.289 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 65 -14.441 -0.542 0.343 1.00 0.00 H new ATOM 0 HG SER A 65 -12.221 0.801 1.328 1.00 0.00 H new ATOM 32 N ALA A 66 -12.008 -2.963 -1.152 1.00 0.00 N ATOM 33 CA ALA A 66 -10.937 -3.338 -2.067 1.00 0.00 C ATOM 34 C ALA A 66 -10.397 -2.106 -2.793 1.00 0.00 C ATOM 35 O ALA A 66 -10.235 -2.102 -4.015 1.00 0.00 O ATOM 36 CB ALA A 66 -11.435 -4.372 -3.065 1.00 0.00 C ATOM 0 H ALA A 66 -12.947 -3.134 -1.512 1.00 0.00 H new ATOM 0 HA ALA A 66 -10.124 -3.778 -1.490 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -10.625 -4.643 -3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -11.774 -5.260 -2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -12.263 -3.955 -3.638 1.00 0.00 H new ATOM 42 N ASN A 67 -10.121 -1.064 -2.024 1.00 0.00 N ATOM 43 CA ASN A 67 -9.639 0.200 -2.563 1.00 0.00 C ATOM 44 C ASN A 67 -8.465 0.684 -1.728 1.00 0.00 C ATOM 45 O ASN A 67 -7.365 0.893 -2.242 1.00 0.00 O ATOM 46 CB ASN A 67 -10.763 1.241 -2.561 1.00 0.00 C ATOM 47 CG ASN A 67 -10.272 2.642 -2.878 1.00 0.00 C ATOM 48 OD1 ASN A 67 -9.546 2.858 -3.845 1.00 0.00 O ATOM 49 ND2 ASN A 67 -10.680 3.611 -2.071 1.00 0.00 N ATOM 0 H ASN A 67 -10.224 -1.070 -1.009 1.00 0.00 H new ATOM 0 HA ASN A 67 -9.312 0.055 -3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -11.519 0.953 -3.291 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -11.247 1.244 -1.584 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -10.391 4.574 -2.244 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -11.283 3.394 -1.277 1.00 0.00 H new ATOM 56 N ASP A 68 -8.711 0.844 -0.433 1.00 0.00 N ATOM 57 CA ASP A 68 -7.663 1.188 0.513 1.00 0.00 C ATOM 58 C ASP A 68 -6.784 -0.027 0.742 1.00 0.00 C ATOM 59 O ASP A 68 -7.137 -0.927 1.507 1.00 0.00 O ATOM 60 CB ASP A 68 -8.232 1.653 1.867 1.00 0.00 C ATOM 61 CG ASP A 68 -9.703 2.047 1.835 1.00 0.00 C ATOM 62 OD1 ASP A 68 -10.548 1.253 1.354 1.00 0.00 O ATOM 63 OD2 ASP A 68 -10.030 3.158 2.306 1.00 0.00 O ATOM 0 H ASP A 68 -9.635 0.739 -0.014 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.090 2.013 0.088 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -8.099 0.853 2.596 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.649 2.504 2.218 1.00 0.00 H new ATOM 68 N TRP A 69 -5.654 -0.061 0.066 1.00 0.00 N ATOM 69 CA TRP A 69 -4.781 -1.217 0.116 1.00 0.00 C ATOM 70 C TRP A 69 -3.853 -1.158 1.324 1.00 0.00 C ATOM 71 O TRP A 69 -3.686 -0.109 1.952 1.00 0.00 O ATOM 72 CB TRP A 69 -3.969 -1.332 -1.175 1.00 0.00 C ATOM 73 CG TRP A 69 -3.030 -0.188 -1.407 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.352 1.068 -1.839 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.608 -0.200 -1.226 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.220 1.833 -1.937 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.135 1.079 -1.567 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.690 -1.168 -0.808 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.215 1.414 -1.507 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.649 -0.833 -0.749 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.091 0.448 -1.095 1.00 0.00 C ATOM 0 H TRP A 69 -5.318 0.699 -0.525 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.407 -2.104 0.216 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.397 -2.259 -1.151 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.655 -1.403 -2.019 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.351 1.407 -2.069 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.189 2.807 -2.237 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.021 -2.159 -0.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.558 2.402 -1.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.367 -1.574 -0.430 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.144 0.679 -1.036 1.00 0.00 H new ATOM 92 N GLN A 70 -3.237 -2.285 1.623 1.00 0.00 N ATOM 93 CA GLN A 70 -2.367 -2.410 2.767 1.00 0.00 C ATOM 94 C GLN A 70 -1.055 -3.022 2.319 1.00 0.00 C ATOM 95 O GLN A 70 -1.043 -3.963 1.525 1.00 0.00 O ATOM 96 CB GLN A 70 -3.028 -3.277 3.842 1.00 0.00 C ATOM 97 CG GLN A 70 -2.267 -3.320 5.157 1.00 0.00 C ATOM 98 CD GLN A 70 -2.260 -4.703 5.773 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.957 -4.962 6.754 1.00 0.00 O ATOM 100 NE2 GLN A 70 -1.469 -5.597 5.205 1.00 0.00 N ATOM 0 H GLN A 70 -3.329 -3.140 1.075 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.179 -1.426 3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -4.034 -2.902 4.029 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.132 -4.293 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.240 -2.994 4.991 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.716 -2.615 5.857 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.908 -5.339 4.393 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -1.419 -6.545 5.579 1.00 0.00 H new ATOM 109 N CYS A 71 0.036 -2.470 2.815 1.00 0.00 N ATOM 110 CA CYS A 71 1.367 -2.878 2.414 1.00 0.00 C ATOM 111 C CYS A 71 1.612 -4.351 2.677 1.00 0.00 C ATOM 112 O CYS A 71 1.046 -4.943 3.601 1.00 0.00 O ATOM 113 CB CYS A 71 2.379 -2.046 3.175 1.00 0.00 C ATOM 114 SG CYS A 71 4.095 -2.157 2.571 1.00 0.00 S ATOM 0 H CYS A 71 0.023 -1.723 3.510 1.00 0.00 H new ATOM 0 HA CYS A 71 1.468 -2.719 1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.066 -1.002 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.360 -2.349 4.222 1.00 0.00 H new ATOM 119 N LYS A 72 2.467 -4.926 1.859 1.00 0.00 N ATOM 120 CA LYS A 72 2.840 -6.315 2.008 1.00 0.00 C ATOM 121 C LYS A 72 4.195 -6.415 2.694 1.00 0.00 C ATOM 122 O LYS A 72 4.667 -7.505 3.010 1.00 0.00 O ATOM 123 CB LYS A 72 2.864 -7.005 0.644 1.00 0.00 C ATOM 124 CG LYS A 72 3.915 -6.449 -0.302 1.00 0.00 C ATOM 125 CD LYS A 72 3.528 -6.662 -1.753 1.00 0.00 C ATOM 126 CE LYS A 72 4.754 -6.736 -2.644 1.00 0.00 C ATOM 127 NZ LYS A 72 5.795 -7.629 -2.073 1.00 0.00 N ATOM 0 H LYS A 72 2.919 -4.449 1.079 1.00 0.00 H new ATOM 0 HA LYS A 72 2.101 -6.821 2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.045 -8.070 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 72 1.882 -6.908 0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 72 4.049 -5.384 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 72 4.873 -6.930 -0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 72 2.951 -7.582 -1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 72 2.884 -5.847 -2.083 1.00 0.00 H new ATOM 0 HE2 LYS A 72 4.465 -7.098 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.166 -5.736 -2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 6.418 -7.967 -2.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 6.357 -7.104 -1.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 5.340 -8.442 -1.612 1.00 0.00 H new ATOM 141 N THR A 73 4.814 -5.265 2.928 1.00 0.00 N ATOM 142 CA THR A 73 6.112 -5.218 3.572 1.00 0.00 C ATOM 143 C THR A 73 5.989 -4.820 5.044 1.00 0.00 C ATOM 144 O THR A 73 6.371 -5.590 5.928 1.00 0.00 O ATOM 145 CB THR A 73 7.055 -4.250 2.837 1.00 0.00 C ATOM 146 OG1 THR A 73 6.613 -4.085 1.479 1.00 0.00 O ATOM 147 CG2 THR A 73 8.483 -4.775 2.848 1.00 0.00 C ATOM 0 H THR A 73 4.433 -4.352 2.679 1.00 0.00 H new ATOM 0 HA THR A 73 6.536 -6.221 3.525 1.00 0.00 H new ATOM 0 HB THR A 73 7.035 -3.289 3.351 1.00 0.00 H new ATOM 0 HG1 THR A 73 5.815 -3.517 1.462 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.132 -4.075 2.323 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.823 -4.883 3.878 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.518 -5.745 2.351 1.00 0.00 H new ATOM 155 N CYS A 74 5.428 -3.644 5.317 1.00 0.00 N ATOM 156 CA CYS A 74 5.286 -3.189 6.694 1.00 0.00 C ATOM 157 C CYS A 74 3.922 -3.585 7.255 1.00 0.00 C ATOM 158 O CYS A 74 3.665 -3.448 8.455 1.00 0.00 O ATOM 159 CB CYS A 74 5.502 -1.671 6.809 1.00 0.00 C ATOM 160 SG CYS A 74 4.361 -0.635 5.827 1.00 0.00 S ATOM 0 H CYS A 74 5.070 -2.999 4.613 1.00 0.00 H new ATOM 0 HA CYS A 74 6.058 -3.679 7.287 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.411 -1.387 7.857 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.524 -1.443 6.505 1.00 0.00 H new ATOM 165 N SER A 75 3.057 -4.074 6.364 1.00 0.00 N ATOM 166 CA SER A 75 1.703 -4.503 6.722 1.00 0.00 C ATOM 167 C SER A 75 0.883 -3.328 7.244 1.00 0.00 C ATOM 168 O SER A 75 -0.123 -3.505 7.934 1.00 0.00 O ATOM 169 CB SER A 75 1.740 -5.641 7.752 1.00 0.00 C ATOM 170 OG SER A 75 2.879 -6.471 7.558 1.00 0.00 O ATOM 0 H SER A 75 3.275 -4.184 5.374 1.00 0.00 H new ATOM 0 HA SER A 75 1.221 -4.881 5.820 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.758 -5.224 8.759 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.832 -6.239 7.670 1.00 0.00 H new ATOM 0 HG SER A 75 2.880 -7.187 8.227 1.00 0.00 H new ATOM 176 N ASN A 76 1.316 -2.126 6.905 1.00 0.00 N ATOM 177 CA ASN A 76 0.592 -0.927 7.273 1.00 0.00 C ATOM 178 C ASN A 76 -0.216 -0.438 6.081 1.00 0.00 C ATOM 179 O ASN A 76 0.260 -0.458 4.943 1.00 0.00 O ATOM 180 CB ASN A 76 1.567 0.149 7.783 1.00 0.00 C ATOM 181 CG ASN A 76 1.507 1.457 7.015 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.732 2.352 7.345 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.346 1.584 6.000 1.00 0.00 N ATOM 0 H ASN A 76 2.170 -1.957 6.373 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.100 -1.149 8.085 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.355 0.347 8.834 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.583 -0.243 7.732 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.365 2.449 5.459 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.974 0.817 5.758 1.00 0.00 H new ATOM 190 N VAL A 77 -1.456 -0.056 6.325 1.00 0.00 N ATOM 191 CA VAL A 77 -2.301 0.454 5.265 1.00 0.00 C ATOM 192 C VAL A 77 -1.945 1.908 4.987 1.00 0.00 C ATOM 193 O VAL A 77 -1.956 2.750 5.886 1.00 0.00 O ATOM 194 CB VAL A 77 -3.809 0.290 5.594 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.035 0.212 7.091 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.650 1.400 4.979 1.00 0.00 C ATOM 0 H VAL A 77 -1.897 -0.089 7.244 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.119 -0.134 4.365 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.133 -0.650 5.148 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.100 0.097 7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.495 -0.643 7.496 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.673 1.126 7.562 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.698 1.246 5.234 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.320 2.364 5.367 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.535 1.386 3.895 1.00 0.00 H new ATOM 206 N ASN A 78 -1.597 2.178 3.740 1.00 0.00 N ATOM 207 CA ASN A 78 -1.141 3.497 3.329 1.00 0.00 C ATOM 208 C ASN A 78 -2.334 4.399 3.028 1.00 0.00 C ATOM 209 O ASN A 78 -3.352 4.343 3.715 1.00 0.00 O ATOM 210 CB ASN A 78 -0.251 3.366 2.087 1.00 0.00 C ATOM 211 CG ASN A 78 1.227 3.271 2.422 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.892 4.283 2.635 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.751 2.054 2.463 1.00 0.00 N ATOM 0 H ASN A 78 -1.622 1.492 2.986 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.565 3.945 4.139 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.548 2.480 1.526 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.416 4.225 1.437 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.741 1.932 2.677 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.164 1.240 2.280 1.00 0.00 H new ATOM 220 N TRP A 79 -2.208 5.227 2.003 1.00 0.00 N ATOM 221 CA TRP A 79 -3.323 6.016 1.535 1.00 0.00 C ATOM 222 C TRP A 79 -4.274 5.091 0.796 1.00 0.00 C ATOM 223 O TRP A 79 -3.843 4.071 0.253 1.00 0.00 O ATOM 224 CB TRP A 79 -2.815 7.134 0.619 1.00 0.00 C ATOM 225 CG TRP A 79 -3.850 8.139 0.209 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.904 8.588 0.946 1.00 0.00 C ATOM 227 CD2 TRP A 79 -3.911 8.830 -1.043 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.626 9.504 0.221 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.035 9.672 -1.001 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.125 8.813 -2.198 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.393 10.493 -2.069 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -3.480 9.627 -3.257 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.605 10.456 -3.187 1.00 0.00 C ATOM 0 H TRP A 79 -1.342 5.366 1.483 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.847 6.483 2.369 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.003 7.657 1.125 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.393 6.683 -0.279 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -5.137 8.271 1.952 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.468 9.982 0.542 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.256 8.175 -2.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.260 11.135 -2.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -2.879 9.623 -4.154 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -4.856 11.079 -4.032 1.00 0.00 H new ATOM 244 N ALA A 80 -5.548 5.450 0.760 1.00 0.00 N ATOM 245 CA ALA A 80 -6.581 4.605 0.169 1.00 0.00 C ATOM 246 C ALA A 80 -6.375 4.399 -1.329 1.00 0.00 C ATOM 247 O ALA A 80 -7.203 3.782 -1.992 1.00 0.00 O ATOM 248 CB ALA A 80 -7.955 5.206 0.431 1.00 0.00 C ATOM 0 H ALA A 80 -5.897 6.331 1.137 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.511 3.625 0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.721 4.570 -0.013 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.122 5.278 1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.008 6.201 -0.012 1.00 0.00 H new ATOM 254 N ARG A 81 -5.283 4.932 -1.868 1.00 0.00 N ATOM 255 CA ARG A 81 -4.971 4.760 -3.276 1.00 0.00 C ATOM 256 C ARG A 81 -3.521 5.130 -3.565 1.00 0.00 C ATOM 257 O ARG A 81 -3.218 5.699 -4.613 1.00 0.00 O ATOM 258 CB ARG A 81 -5.895 5.623 -4.131 1.00 0.00 C ATOM 259 CG ARG A 81 -6.173 6.985 -3.516 1.00 0.00 C ATOM 260 CD ARG A 81 -7.650 7.165 -3.189 1.00 0.00 C ATOM 261 NE ARG A 81 -8.487 6.127 -3.796 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.708 6.345 -4.285 1.00 0.00 C ATOM 263 NH1 ARG A 81 -10.250 7.555 -4.224 1.00 0.00 N ATOM 264 NH2 ARG A 81 -10.383 5.347 -4.840 1.00 0.00 N ATOM 0 H ARG A 81 -4.602 5.486 -1.349 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.120 3.709 -3.525 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.448 5.760 -5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.839 5.098 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.582 7.101 -2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.855 7.767 -4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.784 7.150 -2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.980 8.144 -3.537 1.00 0.00 H new ATOM 0 HE ARG A 81 -8.113 5.180 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.732 8.325 -3.801 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -11.185 7.715 -4.600 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -9.968 4.417 -4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -11.317 5.510 -5.215 1.00 0.00 H new ATOM 278 N ARG A 82 -2.628 4.829 -2.630 1.00 0.00 N ATOM 279 CA ARG A 82 -1.206 5.099 -2.831 1.00 0.00 C ATOM 280 C ARG A 82 -0.663 4.250 -3.979 1.00 0.00 C ATOM 281 O ARG A 82 -1.075 3.109 -4.158 1.00 0.00 O ATOM 282 CB ARG A 82 -0.412 4.811 -1.552 1.00 0.00 C ATOM 283 CG ARG A 82 -0.046 6.056 -0.763 1.00 0.00 C ATOM 284 CD ARG A 82 1.373 6.511 -1.054 1.00 0.00 C ATOM 285 NE ARG A 82 1.408 7.562 -2.066 1.00 0.00 N ATOM 286 CZ ARG A 82 2.263 7.593 -3.085 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.185 6.645 -3.210 1.00 0.00 N ATOM 288 NH2 ARG A 82 2.203 8.584 -3.966 1.00 0.00 N ATOM 0 H ARG A 82 -2.858 4.402 -1.733 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.093 6.154 -3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.996 4.147 -0.915 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.501 4.278 -1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.742 6.858 -1.007 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.152 5.855 0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.834 6.875 -0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.965 5.661 -1.392 1.00 0.00 H new ATOM 0 HE ARG A 82 0.733 8.322 -1.987 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.238 5.892 -2.524 1.00 0.00 H new ATOM 0 HH12 ARG A 82 3.840 6.670 -3.992 1.00 0.00 H new ATOM 0 HH21 ARG A 82 1.503 9.318 -3.861 1.00 0.00 H new ATOM 0 HH22 ARG A 82 2.857 8.611 -4.748 1.00 0.00 H new ATOM 302 N SER A 83 0.236 4.815 -4.768 1.00 0.00 N ATOM 303 CA SER A 83 0.868 4.077 -5.853 1.00 0.00 C ATOM 304 C SER A 83 1.894 3.092 -5.303 1.00 0.00 C ATOM 305 O SER A 83 2.122 2.019 -5.866 1.00 0.00 O ATOM 306 CB SER A 83 1.543 5.062 -6.803 1.00 0.00 C ATOM 307 OG SER A 83 1.596 6.358 -6.226 1.00 0.00 O ATOM 0 H SER A 83 0.546 5.783 -4.679 1.00 0.00 H new ATOM 0 HA SER A 83 0.108 3.512 -6.392 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.552 4.720 -7.034 1.00 0.00 H new ATOM 0 HB3 SER A 83 0.996 5.100 -7.745 1.00 0.00 H new ATOM 0 HG SER A 83 2.033 6.976 -6.849 1.00 0.00 H new ATOM 313 N GLU A 84 2.510 3.481 -4.198 1.00 0.00 N ATOM 314 CA GLU A 84 3.541 2.687 -3.550 1.00 0.00 C ATOM 315 C GLU A 84 3.601 3.074 -2.078 1.00 0.00 C ATOM 316 O GLU A 84 3.144 4.161 -1.717 1.00 0.00 O ATOM 317 CB GLU A 84 4.902 2.915 -4.226 1.00 0.00 C ATOM 318 CG GLU A 84 4.945 4.143 -5.126 1.00 0.00 C ATOM 319 CD GLU A 84 6.012 5.138 -4.733 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.763 5.961 -3.827 1.00 0.00 O ATOM 321 OE2 GLU A 84 7.095 5.124 -5.346 1.00 0.00 O ATOM 0 H GLU A 84 2.308 4.361 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 84 3.300 1.628 -3.640 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.667 3.014 -3.456 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.156 2.035 -4.816 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.116 3.825 -6.154 1.00 0.00 H new ATOM 0 HG3 GLU A 84 3.973 4.636 -5.103 1.00 0.00 H new ATOM 328 N CYS A 85 4.142 2.196 -1.233 1.00 0.00 N ATOM 329 CA CYS A 85 4.210 2.458 0.202 1.00 0.00 C ATOM 330 C CYS A 85 4.964 3.751 0.489 1.00 0.00 C ATOM 331 O CYS A 85 5.942 4.088 -0.185 1.00 0.00 O ATOM 332 CB CYS A 85 4.874 1.294 0.954 1.00 0.00 C ATOM 333 SG CYS A 85 4.876 1.490 2.774 1.00 0.00 S ATOM 0 H CYS A 85 4.538 1.300 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 85 3.185 2.561 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.358 0.368 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.903 1.191 0.609 1.00 0.00 H new ATOM 338 N ASN A 86 4.492 4.470 1.493 1.00 0.00 N ATOM 339 CA ASN A 86 5.135 5.694 1.943 1.00 0.00 C ATOM 340 C ASN A 86 6.270 5.351 2.908 1.00 0.00 C ATOM 341 O ASN A 86 7.147 6.168 3.181 1.00 0.00 O ATOM 342 CB ASN A 86 4.092 6.601 2.615 1.00 0.00 C ATOM 343 CG ASN A 86 4.700 7.780 3.344 1.00 0.00 C ATOM 344 OD1 ASN A 86 5.139 8.753 2.728 1.00 0.00 O ATOM 345 ND2 ASN A 86 4.714 7.706 4.664 1.00 0.00 N ATOM 0 H ASN A 86 3.654 4.223 2.019 1.00 0.00 H new ATOM 0 HA ASN A 86 5.559 6.228 1.092 1.00 0.00 H new ATOM 0 HB2 ASN A 86 3.400 6.969 1.858 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.508 6.010 3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 86 5.099 8.474 5.214 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.340 6.881 5.133 1.00 0.00 H new ATOM 352 N MET A 87 6.266 4.117 3.394 1.00 0.00 N ATOM 353 CA MET A 87 7.265 3.681 4.356 1.00 0.00 C ATOM 354 C MET A 87 8.329 2.817 3.688 1.00 0.00 C ATOM 355 O MET A 87 9.524 3.094 3.804 1.00 0.00 O ATOM 356 CB MET A 87 6.609 2.910 5.503 1.00 0.00 C ATOM 357 CG MET A 87 5.515 3.687 6.217 1.00 0.00 C ATOM 358 SD MET A 87 5.978 4.166 7.895 1.00 0.00 S ATOM 359 CE MET A 87 7.348 5.276 7.568 1.00 0.00 C ATOM 0 H MET A 87 5.584 3.403 3.138 1.00 0.00 H new ATOM 0 HA MET A 87 7.748 4.571 4.760 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.188 1.984 5.112 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.375 2.631 6.226 1.00 0.00 H new ATOM 0 HG2 MET A 87 5.276 4.581 5.642 1.00 0.00 H new ATOM 0 HG3 MET A 87 4.610 3.081 6.254 1.00 0.00 H new ATOM 0 HE1 MET A 87 7.708 5.697 8.507 1.00 0.00 H new ATOM 0 HE2 MET A 87 8.155 4.725 7.084 1.00 0.00 H new ATOM 0 HE3 MET A 87 7.015 6.082 6.913 1.00 0.00 H new ATOM 369 N CYS A 88 7.891 1.794 2.965 1.00 0.00 N ATOM 370 CA CYS A 88 8.809 0.839 2.351 1.00 0.00 C ATOM 371 C CYS A 88 9.188 1.258 0.938 1.00 0.00 C ATOM 372 O CYS A 88 10.207 0.812 0.410 1.00 0.00 O ATOM 373 CB CYS A 88 8.170 -0.548 2.305 1.00 0.00 C ATOM 374 SG CYS A 88 7.399 -1.074 3.862 1.00 0.00 S ATOM 0 H CYS A 88 6.905 1.603 2.788 1.00 0.00 H new ATOM 0 HA CYS A 88 9.712 0.815 2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.416 -0.561 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.932 -1.276 2.028 1.00 0.00 H new ATOM 379 N ASN A 89 8.345 2.096 0.333 1.00 0.00 N ATOM 380 CA ASN A 89 8.516 2.525 -1.061 1.00 0.00 C ATOM 381 C ASN A 89 8.165 1.380 -2.008 1.00 0.00 C ATOM 382 O ASN A 89 8.492 1.409 -3.196 1.00 0.00 O ATOM 383 CB ASN A 89 9.947 3.011 -1.330 1.00 0.00 C ATOM 384 CG ASN A 89 10.001 4.247 -2.202 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.231 4.396 -3.149 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.914 5.146 -1.886 1.00 0.00 N ATOM 0 H ASN A 89 7.527 2.497 0.791 1.00 0.00 H new ATOM 0 HA ASN A 89 7.840 3.362 -1.238 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.437 3.223 -0.380 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.512 2.211 -1.809 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.999 6.001 -2.435 1.00 0.00 H new ATOM 0 HD22 ASN A 89 11.535 4.986 -1.093 1.00 0.00 H new ATOM 393 N THR A 90 7.496 0.373 -1.458 1.00 0.00 N ATOM 394 CA THR A 90 7.072 -0.796 -2.215 1.00 0.00 C ATOM 395 C THR A 90 5.904 -0.456 -3.133 1.00 0.00 C ATOM 396 O THR A 90 4.860 -0.002 -2.668 1.00 0.00 O ATOM 397 CB THR A 90 6.649 -1.934 -1.263 1.00 0.00 C ATOM 398 OG1 THR A 90 7.721 -2.239 -0.366 1.00 0.00 O ATOM 399 CG2 THR A 90 6.255 -3.187 -2.032 1.00 0.00 C ATOM 0 H THR A 90 7.233 0.345 -0.473 1.00 0.00 H new ATOM 0 HA THR A 90 7.919 -1.122 -2.819 1.00 0.00 H new ATOM 0 HB THR A 90 5.780 -1.594 -0.700 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.411 -2.877 0.310 1.00 0.00 H new ATOM 0 HG21 THR A 90 5.963 -3.968 -1.330 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.418 -2.961 -2.692 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.102 -3.531 -2.626 1.00 0.00 H new ATOM 407 N PRO A 91 6.071 -0.645 -4.449 1.00 0.00 N ATOM 408 CA PRO A 91 4.996 -0.421 -5.409 1.00 0.00 C ATOM 409 C PRO A 91 3.781 -1.292 -5.098 1.00 0.00 C ATOM 410 O PRO A 91 3.928 -2.488 -4.834 1.00 0.00 O ATOM 411 CB PRO A 91 5.613 -0.798 -6.762 1.00 0.00 C ATOM 412 CG PRO A 91 6.854 -1.560 -6.441 1.00 0.00 C ATOM 413 CD PRO A 91 7.316 -1.078 -5.099 1.00 0.00 C ATOM 0 HA PRO A 91 4.632 0.606 -5.388 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.924 -1.402 -7.352 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.841 0.091 -7.350 1.00 0.00 H new ATOM 0 HG2 PRO A 91 6.657 -2.632 -6.421 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.620 -1.391 -7.198 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.810 -1.869 -4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.029 -0.258 -5.189 1.00 0.00 H new ATOM 421 N LYS A 92 2.601 -0.662 -5.177 1.00 0.00 N ATOM 422 CA LYS A 92 1.310 -1.216 -4.721 1.00 0.00 C ATOM 423 C LYS A 92 1.297 -2.735 -4.549 1.00 0.00 C ATOM 424 O LYS A 92 1.359 -3.236 -3.428 1.00 0.00 O ATOM 425 CB LYS A 92 0.202 -0.804 -5.690 1.00 0.00 C ATOM 426 CG LYS A 92 -0.979 -0.136 -5.008 1.00 0.00 C ATOM 427 CD LYS A 92 -2.242 -0.244 -5.845 1.00 0.00 C ATOM 428 CE LYS A 92 -3.144 0.963 -5.651 1.00 0.00 C ATOM 429 NZ LYS A 92 -2.889 2.013 -6.669 1.00 0.00 N ATOM 0 H LYS A 92 2.511 0.275 -5.571 1.00 0.00 H new ATOM 0 HA LYS A 92 1.142 -0.799 -3.728 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.615 -0.123 -6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.149 -1.686 -6.225 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.146 -0.597 -4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -0.750 0.914 -4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.975 -0.335 -6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.783 -1.151 -5.574 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.187 0.650 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -2.987 1.377 -4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -3.524 2.820 -6.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -1.901 2.330 -6.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -3.063 1.626 -7.618 1.00 0.00 H new ATOM 443 N TYR A 93 1.211 -3.466 -5.652 1.00 0.00 N ATOM 444 CA TYR A 93 1.105 -4.915 -5.577 1.00 0.00 C ATOM 445 C TYR A 93 2.154 -5.588 -6.444 1.00 0.00 C ATOM 446 O TYR A 93 1.872 -6.560 -7.148 1.00 0.00 O ATOM 447 CB TYR A 93 -0.298 -5.365 -5.979 1.00 0.00 C ATOM 448 CG TYR A 93 -1.311 -5.177 -4.875 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.487 -6.147 -3.897 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.084 -4.024 -4.803 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.408 -5.975 -2.882 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.005 -3.844 -3.791 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.163 -4.822 -2.832 1.00 0.00 C ATOM 454 OH TYR A 93 -4.080 -4.646 -1.822 1.00 0.00 O ATOM 0 H TYR A 93 1.212 -3.085 -6.598 1.00 0.00 H new ATOM 0 HA TYR A 93 1.285 -5.216 -4.545 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.617 -4.804 -6.858 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.270 -6.416 -6.265 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.895 -7.050 -3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -1.962 -3.256 -5.552 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.536 -6.740 -2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.598 -2.943 -3.750 1.00 0.00 H new ATOM 0 HH TYR A 93 -3.775 -5.116 -1.018 1.00 0.00 H new ATOM 464 N ALA A 94 3.367 -5.067 -6.384 1.00 0.00 N ATOM 465 CA ALA A 94 4.482 -5.660 -7.099 1.00 0.00 C ATOM 466 C ALA A 94 5.167 -6.699 -6.223 1.00 0.00 C ATOM 467 O ALA A 94 6.052 -6.372 -5.431 1.00 0.00 O ATOM 468 CB ALA A 94 5.469 -4.587 -7.535 1.00 0.00 C ATOM 0 H ALA A 94 3.604 -4.233 -5.847 1.00 0.00 H new ATOM 0 HA ALA A 94 4.104 -6.154 -7.994 1.00 0.00 H new ATOM 0 HB1 ALA A 94 6.298 -5.051 -8.069 1.00 0.00 H new ATOM 0 HB2 ALA A 94 4.967 -3.876 -8.191 1.00 0.00 H new ATOM 0 HB3 ALA A 94 5.850 -4.065 -6.657 1.00 0.00 H new ATOM 474 N LYS A 95 4.747 -7.949 -6.358 1.00 0.00 N ATOM 475 CA LYS A 95 5.276 -9.021 -5.530 1.00 0.00 C ATOM 476 C LYS A 95 6.361 -9.770 -6.280 1.00 0.00 C ATOM 477 O LYS A 95 7.353 -10.179 -5.637 1.00 0.00 O ATOM 478 CB LYS A 95 4.177 -10.002 -5.092 1.00 0.00 C ATOM 479 CG LYS A 95 2.784 -9.678 -5.611 1.00 0.00 C ATOM 480 CD LYS A 95 2.437 -10.513 -6.832 1.00 0.00 C ATOM 481 CE LYS A 95 1.441 -9.799 -7.727 1.00 0.00 C ATOM 482 NZ LYS A 95 0.482 -10.746 -8.349 1.00 0.00 N ATOM 483 OXT LYS A 95 6.221 -9.943 -7.507 1.00 0.00 O ATOM 0 H LYS A 95 4.042 -8.245 -7.033 1.00 0.00 H new ATOM 0 HA LYS A 95 5.695 -8.566 -4.632 1.00 0.00 H new ATOM 0 HB2 LYS A 95 4.450 -11.003 -5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 95 4.146 -10.027 -4.003 1.00 0.00 H new ATOM 0 HG2 LYS A 95 2.051 -9.858 -4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 95 2.726 -8.619 -5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 95 3.344 -10.730 -7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 95 2.022 -11.470 -6.514 1.00 0.00 H new ATOM 0 HE2 LYS A 95 0.894 -9.058 -7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 95 1.976 -9.258 -8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -0.182 -10.221 -8.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 1.002 -11.438 -8.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -0.047 -11.244 -7.604 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.193 -0.592 3.733 1.00 0.00 ZN