USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 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 78 ASN : amide:sc= 1.24! C(o=2.3!,f=-5!) USER MOD Set 1.2: A 86 ASN : amide:sc= 1.07 K(o=2.3,f=0.3) USER MOD Set 2.1: A 73 THR OG1 : rot 75:sc= 1.35 USER MOD Set 2.2: A 90 THR OG1 : rot 176:sc= 0.802 USER MOD Single : A 64 SER OG : rot 180:sc= 0.00929 USER MOD Single : A 65 SER OG : rot -35:sc= 1.21 USER MOD Single : A 67 ASN : amide:sc= 0.527 K(o=0.53,f=-3!) USER MOD Single : A 70 GLN : amide:sc= 0.413 X(o=0.41,f=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 0.988 K(o=0.99,f=-0.8) USER MOD Single : A 83 SER OG : rot 75:sc= 0.175 USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= -0.0328 K(o=-0.033,f=-0.54) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 LYS NZ :NH3+ -157:sc= 0.58 (180deg=-0.651!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -12.069 -0.728 6.976 1.00 0.00 N ATOM 2 CA GLY A 63 -12.932 -1.935 6.963 1.00 0.00 C ATOM 3 C GLY A 63 -12.237 -3.121 6.329 1.00 0.00 C ATOM 4 O GLY A 63 -11.194 -3.563 6.811 1.00 0.00 O ATOM 0 HA2 GLY A 63 -13.220 -2.186 7.984 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -13.850 -1.718 6.417 1.00 0.00 H new ATOM 10 N SER A 64 -12.796 -3.621 5.236 1.00 0.00 N ATOM 11 CA SER A 64 -12.225 -4.767 4.540 1.00 0.00 C ATOM 12 C SER A 64 -11.337 -4.313 3.383 1.00 0.00 C ATOM 13 O SER A 64 -11.039 -5.094 2.477 1.00 0.00 O ATOM 14 CB SER A 64 -13.340 -5.685 4.023 1.00 0.00 C ATOM 15 OG SER A 64 -14.605 -5.324 4.563 1.00 0.00 O ATOM 0 H SER A 64 -13.646 -3.251 4.811 1.00 0.00 H new ATOM 0 HA SER A 64 -11.609 -5.323 5.247 1.00 0.00 H new ATOM 0 HB2 SER A 64 -13.380 -5.634 2.935 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.113 -6.718 4.285 1.00 0.00 H new ATOM 0 HG SER A 64 -15.294 -5.927 4.213 1.00 0.00 H new ATOM 21 N SER A 65 -10.917 -3.047 3.433 1.00 0.00 N ATOM 22 CA SER A 65 -10.098 -2.450 2.385 1.00 0.00 C ATOM 23 C SER A 65 -10.791 -2.563 1.030 1.00 0.00 C ATOM 24 O SER A 65 -10.367 -3.316 0.149 1.00 0.00 O ATOM 25 CB SER A 65 -8.713 -3.102 2.355 1.00 0.00 C ATOM 26 OG SER A 65 -7.882 -2.580 3.386 1.00 0.00 O ATOM 0 H SER A 65 -11.136 -2.412 4.200 1.00 0.00 H new ATOM 0 HA SER A 65 -9.968 -1.390 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.812 -4.181 2.474 1.00 0.00 H new ATOM 0 HB3 SER A 65 -8.247 -2.930 1.385 1.00 0.00 H new ATOM 0 HG SER A 65 -8.084 -1.631 3.520 1.00 0.00 H new ATOM 32 N ALA A 66 -11.877 -1.819 0.883 1.00 0.00 N ATOM 33 CA ALA A 66 -12.654 -1.820 -0.345 1.00 0.00 C ATOM 34 C ALA A 66 -11.869 -1.185 -1.482 1.00 0.00 C ATOM 35 O ALA A 66 -11.747 -1.761 -2.567 1.00 0.00 O ATOM 36 CB ALA A 66 -13.967 -1.087 -0.133 1.00 0.00 C ATOM 0 H ALA A 66 -12.242 -1.201 1.608 1.00 0.00 H new ATOM 0 HA ALA A 66 -12.868 -2.854 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -14.541 -1.094 -1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -14.538 -1.583 0.652 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -13.765 -0.057 0.161 1.00 0.00 H new ATOM 42 N ASN A 67 -11.330 -0.004 -1.228 1.00 0.00 N ATOM 43 CA ASN A 67 -10.527 0.697 -2.221 1.00 0.00 C ATOM 44 C ASN A 67 -9.081 0.773 -1.760 1.00 0.00 C ATOM 45 O ASN A 67 -8.155 0.682 -2.566 1.00 0.00 O ATOM 46 CB ASN A 67 -11.075 2.104 -2.462 1.00 0.00 C ATOM 47 CG ASN A 67 -10.399 2.804 -3.630 1.00 0.00 C ATOM 48 OD1 ASN A 67 -9.869 3.909 -3.485 1.00 0.00 O ATOM 49 ND2 ASN A 67 -10.418 2.175 -4.798 1.00 0.00 N ATOM 0 H ASN A 67 -11.433 0.491 -0.342 1.00 0.00 H new ATOM 0 HA ASN A 67 -10.575 0.143 -3.158 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -12.147 2.045 -2.650 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -10.942 2.701 -1.560 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -9.985 2.604 -5.615 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -10.866 1.262 -4.878 1.00 0.00 H new ATOM 56 N ASP A 68 -8.903 0.909 -0.453 1.00 0.00 N ATOM 57 CA ASP A 68 -7.583 1.032 0.151 1.00 0.00 C ATOM 58 C ASP A 68 -6.841 -0.294 0.115 1.00 0.00 C ATOM 59 O ASP A 68 -7.450 -1.362 0.030 1.00 0.00 O ATOM 60 CB ASP A 68 -7.701 1.514 1.607 1.00 0.00 C ATOM 61 CG ASP A 68 -8.749 0.752 2.406 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.942 0.781 2.022 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.392 0.132 3.435 1.00 0.00 O ATOM 0 H ASP A 68 -9.670 0.937 0.219 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.020 1.764 -0.428 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.733 1.410 2.097 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.949 2.575 1.613 1.00 0.00 H new ATOM 68 N TRP A 69 -5.521 -0.218 0.174 1.00 0.00 N ATOM 69 CA TRP A 69 -4.692 -1.403 0.216 1.00 0.00 C ATOM 70 C TRP A 69 -3.795 -1.365 1.444 1.00 0.00 C ATOM 71 O TRP A 69 -3.694 -0.340 2.124 1.00 0.00 O ATOM 72 CB TRP A 69 -3.855 -1.520 -1.061 1.00 0.00 C ATOM 73 CG TRP A 69 -2.839 -0.429 -1.234 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.076 0.860 -1.616 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.421 -0.536 -1.040 1.00 0.00 C ATOM 76 NE1 TRP A 69 -1.897 1.558 -1.673 1.00 0.00 N ATOM 77 CE2 TRP A 69 -0.867 0.725 -1.320 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.565 -1.576 -0.656 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.500 0.977 -1.226 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.791 -1.324 -0.564 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.311 -0.056 -0.848 1.00 0.00 C ATOM 0 H TRP A 69 -5.002 0.660 0.194 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.336 -2.280 0.280 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.342 -2.482 -1.059 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.524 -1.518 -1.922 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.050 1.270 -1.840 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -1.802 2.539 -1.936 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -0.958 -2.558 -0.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.905 1.954 -1.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.460 -2.118 -0.268 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.375 0.110 -0.767 1.00 0.00 H new ATOM 92 N GLN A 70 -3.136 -2.472 1.713 1.00 0.00 N ATOM 93 CA GLN A 70 -2.289 -2.593 2.874 1.00 0.00 C ATOM 94 C GLN A 70 -0.951 -3.165 2.449 1.00 0.00 C ATOM 95 O GLN A 70 -0.903 -4.132 1.686 1.00 0.00 O ATOM 96 CB GLN A 70 -2.951 -3.492 3.918 1.00 0.00 C ATOM 97 CG GLN A 70 -2.217 -3.529 5.245 1.00 0.00 C ATOM 98 CD GLN A 70 -2.232 -4.906 5.872 1.00 0.00 C ATOM 99 OE1 GLN A 70 -3.102 -5.220 6.683 1.00 0.00 O ATOM 100 NE2 GLN A 70 -1.275 -5.740 5.501 1.00 0.00 N ATOM 0 H GLN A 70 -3.174 -3.310 1.133 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.136 -1.611 3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.971 -3.147 4.087 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.018 -4.505 3.522 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.185 -3.212 5.096 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.674 -2.815 5.930 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.572 -5.441 4.825 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -1.240 -6.682 5.890 1.00 0.00 H new ATOM 109 N CYS A 71 0.117 -2.554 2.928 1.00 0.00 N ATOM 110 CA CYS A 71 1.464 -2.943 2.558 1.00 0.00 C ATOM 111 C CYS A 71 1.731 -4.402 2.876 1.00 0.00 C ATOM 112 O CYS A 71 1.139 -4.983 3.792 1.00 0.00 O ATOM 113 CB CYS A 71 2.459 -2.061 3.296 1.00 0.00 C ATOM 114 SG CYS A 71 4.180 -2.154 2.700 1.00 0.00 S ATOM 0 H CYS A 71 0.074 -1.774 3.584 1.00 0.00 H new ATOM 0 HA CYS A 71 1.576 -2.814 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.123 -1.026 3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.443 -2.330 4.352 1.00 0.00 H new ATOM 119 N LYS A 72 2.630 -4.981 2.113 1.00 0.00 N ATOM 120 CA LYS A 72 3.030 -6.354 2.318 1.00 0.00 C ATOM 121 C LYS A 72 4.351 -6.403 3.068 1.00 0.00 C ATOM 122 O LYS A 72 4.733 -7.439 3.610 1.00 0.00 O ATOM 123 CB LYS A 72 3.146 -7.075 0.977 1.00 0.00 C ATOM 124 CG LYS A 72 2.221 -8.272 0.850 1.00 0.00 C ATOM 125 CD LYS A 72 1.056 -7.979 -0.082 1.00 0.00 C ATOM 126 CE LYS A 72 -0.265 -7.953 0.670 1.00 0.00 C ATOM 127 NZ LYS A 72 -0.762 -9.321 0.967 1.00 0.00 N ATOM 0 H LYS A 72 3.102 -4.517 1.337 1.00 0.00 H new ATOM 0 HA LYS A 72 2.272 -6.860 2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 72 2.927 -6.370 0.175 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.176 -7.405 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.782 -9.128 0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 72 1.841 -8.546 1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 72 1.215 -7.020 -0.574 1.00 0.00 H new ATOM 0 HD3 LYS A 72 1.016 -8.736 -0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -0.141 -7.402 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -1.008 -7.417 0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -1.664 -9.259 1.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.905 -9.839 0.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -0.065 -9.824 1.552 1.00 0.00 H new ATOM 141 N THR A 73 5.039 -5.270 3.111 1.00 0.00 N ATOM 142 CA THR A 73 6.331 -5.198 3.766 1.00 0.00 C ATOM 143 C THR A 73 6.193 -4.760 5.223 1.00 0.00 C ATOM 144 O THR A 73 6.626 -5.472 6.130 1.00 0.00 O ATOM 145 CB THR A 73 7.280 -4.247 3.015 1.00 0.00 C ATOM 146 OG1 THR A 73 6.805 -4.027 1.676 1.00 0.00 O ATOM 147 CG2 THR A 73 8.683 -4.826 2.968 1.00 0.00 C ATOM 0 H THR A 73 4.722 -4.392 2.700 1.00 0.00 H new ATOM 0 HA THR A 73 6.759 -6.201 3.749 1.00 0.00 H new ATOM 0 HB THR A 73 7.306 -3.296 3.548 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.034 -3.423 1.698 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.341 -4.141 2.434 1.00 0.00 H new ATOM 0 HG22 THR A 73 9.053 -4.967 3.984 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.663 -5.786 2.453 1.00 0.00 H new ATOM 155 N CYS A 74 5.574 -3.605 5.456 1.00 0.00 N ATOM 156 CA CYS A 74 5.393 -3.119 6.817 1.00 0.00 C ATOM 157 C CYS A 74 4.002 -3.471 7.325 1.00 0.00 C ATOM 158 O CYS A 74 3.703 -3.324 8.513 1.00 0.00 O ATOM 159 CB CYS A 74 5.633 -1.607 6.902 1.00 0.00 C ATOM 160 SG CYS A 74 4.476 -0.586 5.930 1.00 0.00 S ATOM 0 H CYS A 74 5.195 -2.997 4.730 1.00 0.00 H new ATOM 0 HA CYS A 74 6.130 -3.610 7.452 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.572 -1.303 7.947 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.649 -1.396 6.567 1.00 0.00 H new ATOM 165 N SER A 75 3.164 -3.941 6.405 1.00 0.00 N ATOM 166 CA SER A 75 1.790 -4.339 6.710 1.00 0.00 C ATOM 167 C SER A 75 0.958 -3.156 7.195 1.00 0.00 C ATOM 168 O SER A 75 -0.060 -3.329 7.867 1.00 0.00 O ATOM 169 CB SER A 75 1.777 -5.471 7.740 1.00 0.00 C ATOM 170 OG SER A 75 2.859 -6.364 7.519 1.00 0.00 O ATOM 0 H SER A 75 3.418 -4.057 5.424 1.00 0.00 H new ATOM 0 HA SER A 75 1.336 -4.702 5.788 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.842 -5.055 8.745 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.833 -6.013 7.680 1.00 0.00 H new ATOM 0 HG SER A 75 2.835 -7.079 8.188 1.00 0.00 H new ATOM 176 N ASN A 76 1.386 -1.955 6.843 1.00 0.00 N ATOM 177 CA ASN A 76 0.629 -0.761 7.168 1.00 0.00 C ATOM 178 C ASN A 76 -0.237 -0.369 5.981 1.00 0.00 C ATOM 179 O ASN A 76 0.199 -0.430 4.831 1.00 0.00 O ATOM 180 CB ASN A 76 1.572 0.389 7.573 1.00 0.00 C ATOM 181 CG ASN A 76 1.566 1.563 6.603 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.764 2.489 6.728 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.473 1.541 5.642 1.00 0.00 N ATOM 0 H ASN A 76 2.252 -1.783 6.333 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.019 -0.969 8.020 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.288 0.747 8.563 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.588 0.002 7.653 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.525 2.309 4.972 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.121 0.757 5.570 1.00 0.00 H new ATOM 190 N VAL A 77 -1.480 -0.016 6.249 1.00 0.00 N ATOM 191 CA VAL A 77 -2.345 0.488 5.205 1.00 0.00 C ATOM 192 C VAL A 77 -2.009 1.955 4.953 1.00 0.00 C ATOM 193 O VAL A 77 -2.132 2.805 5.839 1.00 0.00 O ATOM 194 CB VAL A 77 -3.846 0.291 5.546 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.058 0.199 7.048 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.713 1.388 4.939 1.00 0.00 C ATOM 0 H VAL A 77 -1.909 -0.069 7.173 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.170 -0.083 4.293 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.157 -0.654 5.101 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.119 0.061 7.258 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.497 -0.648 7.443 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.711 1.117 7.521 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.757 1.214 5.201 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.398 2.357 5.327 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.605 1.379 3.854 1.00 0.00 H new ATOM 206 N ASN A 78 -1.537 2.225 3.747 1.00 0.00 N ATOM 207 CA ASN A 78 -1.070 3.554 3.376 1.00 0.00 C ATOM 208 C ASN A 78 -2.255 4.459 3.043 1.00 0.00 C ATOM 209 O ASN A 78 -3.143 4.664 3.872 1.00 0.00 O ATOM 210 CB ASN A 78 -0.118 3.448 2.177 1.00 0.00 C ATOM 211 CG ASN A 78 1.325 3.213 2.588 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.989 4.104 3.113 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.824 2.010 2.346 1.00 0.00 N ATOM 0 H ASN A 78 -1.466 1.534 3.000 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.533 3.993 4.217 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.444 2.633 1.531 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.179 4.364 1.589 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.790 1.798 2.597 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.243 1.295 1.909 1.00 0.00 H new ATOM 220 N TRP A 79 -2.271 5.008 1.842 1.00 0.00 N ATOM 221 CA TRP A 79 -3.416 5.746 1.367 1.00 0.00 C ATOM 222 C TRP A 79 -4.282 4.785 0.582 1.00 0.00 C ATOM 223 O TRP A 79 -3.779 3.761 0.110 1.00 0.00 O ATOM 224 CB TRP A 79 -2.962 6.917 0.489 1.00 0.00 C ATOM 225 CG TRP A 79 -4.004 7.975 0.303 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.818 8.499 1.261 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.335 8.645 -0.918 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.647 9.443 0.711 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.367 9.554 -0.625 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.861 8.564 -2.231 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.934 10.374 -1.595 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.425 9.381 -3.193 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.452 10.275 -2.870 1.00 0.00 C ATOM 0 H TRP A 79 -1.498 4.954 1.179 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.981 6.164 2.200 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.075 7.369 0.933 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.669 6.533 -0.488 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.812 8.213 2.302 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.356 9.975 1.215 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.069 7.876 -2.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.727 11.065 -1.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -4.067 9.328 -4.211 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.872 10.900 -3.644 1.00 0.00 H new ATOM 244 N ALA A 80 -5.564 5.100 0.451 1.00 0.00 N ATOM 245 CA ALA A 80 -6.501 4.255 -0.280 1.00 0.00 C ATOM 246 C ALA A 80 -5.956 3.859 -1.651 1.00 0.00 C ATOM 247 O ALA A 80 -6.328 2.832 -2.203 1.00 0.00 O ATOM 248 CB ALA A 80 -7.836 4.965 -0.433 1.00 0.00 C ATOM 0 H ALA A 80 -5.982 5.943 0.845 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.641 3.341 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.528 4.325 -0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.247 5.184 0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.692 5.896 -0.981 1.00 0.00 H new ATOM 254 N ARG A 81 -5.064 4.677 -2.193 1.00 0.00 N ATOM 255 CA ARG A 81 -4.504 4.413 -3.504 1.00 0.00 C ATOM 256 C ARG A 81 -3.071 4.923 -3.602 1.00 0.00 C ATOM 257 O ARG A 81 -2.708 5.605 -4.562 1.00 0.00 O ATOM 258 CB ARG A 81 -5.360 5.083 -4.570 1.00 0.00 C ATOM 259 CG ARG A 81 -5.939 6.403 -4.103 1.00 0.00 C ATOM 260 CD ARG A 81 -7.443 6.316 -3.952 1.00 0.00 C ATOM 261 NE ARG A 81 -8.076 7.631 -3.931 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.392 7.808 -3.906 1.00 0.00 C ATOM 263 NH1 ARG A 81 -10.202 6.752 -3.878 1.00 0.00 N ATOM 264 NH2 ARG A 81 -9.900 9.035 -3.896 1.00 0.00 N ATOM 0 H ARG A 81 -4.716 5.525 -1.745 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.495 3.334 -3.662 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -4.758 5.250 -5.463 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.172 4.413 -4.853 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.490 6.683 -3.150 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.687 7.187 -4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.855 5.730 -4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.683 5.785 -3.031 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.477 8.456 -3.936 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.812 5.810 -3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -11.213 6.885 -3.859 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -9.279 9.844 -3.908 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -10.911 9.168 -3.877 1.00 0.00 H new ATOM 278 N ARG A 82 -2.264 4.624 -2.595 1.00 0.00 N ATOM 279 CA ARG A 82 -0.847 4.953 -2.661 1.00 0.00 C ATOM 280 C ARG A 82 -0.184 4.116 -3.748 1.00 0.00 C ATOM 281 O ARG A 82 -0.300 2.893 -3.742 1.00 0.00 O ATOM 282 CB ARG A 82 -0.160 4.703 -1.312 1.00 0.00 C ATOM 283 CG ARG A 82 0.093 5.970 -0.513 1.00 0.00 C ATOM 284 CD ARG A 82 1.539 6.426 -0.616 1.00 0.00 C ATOM 285 NE ARG A 82 1.657 7.697 -1.323 1.00 0.00 N ATOM 286 CZ ARG A 82 2.471 7.905 -2.355 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.311 6.955 -2.748 1.00 0.00 N ATOM 288 NH2 ARG A 82 2.463 9.078 -2.973 1.00 0.00 N ATOM 0 H ARG A 82 -2.559 4.162 -1.735 1.00 0.00 H new ATOM 0 HA ARG A 82 -0.745 6.012 -2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.777 4.027 -0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.790 4.198 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.564 6.762 -0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.159 5.796 0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.961 6.526 0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 82 2.124 5.666 -1.134 1.00 0.00 H new ATOM 0 HE ARG A 82 1.079 8.475 -1.006 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.335 6.061 -2.258 1.00 0.00 H new ATOM 0 HH12 ARG A 82 3.933 7.120 -3.540 1.00 0.00 H new ATOM 0 HH21 ARG A 82 1.835 9.817 -2.657 1.00 0.00 H new ATOM 0 HH22 ARG A 82 3.085 9.242 -3.764 1.00 0.00 H new ATOM 302 N SER A 83 0.475 4.778 -4.691 1.00 0.00 N ATOM 303 CA SER A 83 1.157 4.098 -5.785 1.00 0.00 C ATOM 304 C SER A 83 2.199 3.127 -5.236 1.00 0.00 C ATOM 305 O SER A 83 2.364 2.011 -5.736 1.00 0.00 O ATOM 306 CB SER A 83 1.812 5.147 -6.680 1.00 0.00 C ATOM 307 OG SER A 83 1.567 6.450 -6.165 1.00 0.00 O ATOM 0 H SER A 83 0.552 5.795 -4.719 1.00 0.00 H new ATOM 0 HA SER A 83 0.440 3.521 -6.369 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.885 4.967 -6.739 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.419 5.068 -7.694 1.00 0.00 H new ATOM 0 HG SER A 83 2.132 6.603 -5.379 1.00 0.00 H new ATOM 313 N GLU A 84 2.887 3.571 -4.200 1.00 0.00 N ATOM 314 CA GLU A 84 3.814 2.736 -3.464 1.00 0.00 C ATOM 315 C GLU A 84 3.743 3.108 -1.990 1.00 0.00 C ATOM 316 O GLU A 84 3.230 4.178 -1.654 1.00 0.00 O ATOM 317 CB GLU A 84 5.241 2.905 -3.997 1.00 0.00 C ATOM 318 CG GLU A 84 5.719 4.346 -4.033 1.00 0.00 C ATOM 319 CD GLU A 84 6.135 4.780 -5.420 1.00 0.00 C ATOM 320 OE1 GLU A 84 7.295 4.531 -5.806 1.00 0.00 O ATOM 321 OE2 GLU A 84 5.308 5.388 -6.131 1.00 0.00 O ATOM 0 H GLU A 84 2.817 4.525 -3.845 1.00 0.00 H new ATOM 0 HA GLU A 84 3.539 1.689 -3.591 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.921 2.322 -3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.294 2.490 -5.004 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.923 4.999 -3.674 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.561 4.464 -3.350 1.00 0.00 H new ATOM 328 N CYS A 85 4.224 2.227 -1.121 1.00 0.00 N ATOM 329 CA CYS A 85 4.222 2.485 0.314 1.00 0.00 C ATOM 330 C CYS A 85 4.952 3.783 0.639 1.00 0.00 C ATOM 331 O CYS A 85 5.942 4.133 0.000 1.00 0.00 O ATOM 332 CB CYS A 85 4.867 1.320 1.077 1.00 0.00 C ATOM 333 SG CYS A 85 4.844 1.512 2.894 1.00 0.00 S ATOM 0 H CYS A 85 4.621 1.326 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 85 3.183 2.582 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.350 0.397 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.900 1.212 0.747 1.00 0.00 H new ATOM 338 N ASN A 86 4.454 4.485 1.643 1.00 0.00 N ATOM 339 CA ASN A 86 5.088 5.708 2.109 1.00 0.00 C ATOM 340 C ASN A 86 6.233 5.361 3.054 1.00 0.00 C ATOM 341 O ASN A 86 7.071 6.200 3.376 1.00 0.00 O ATOM 342 CB ASN A 86 4.058 6.620 2.802 1.00 0.00 C ATOM 343 CG ASN A 86 4.141 6.590 4.324 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.757 7.457 4.939 1.00 0.00 O ATOM 345 ND2 ASN A 86 3.511 5.599 4.942 1.00 0.00 N ATOM 0 H ASN A 86 3.609 4.228 2.153 1.00 0.00 H new ATOM 0 HA ASN A 86 5.491 6.251 1.255 1.00 0.00 H new ATOM 0 HB2 ASN A 86 4.204 7.644 2.459 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.056 6.320 2.495 1.00 0.00 H new ATOM 0 HD21 ASN A 86 3.528 5.540 5.960 1.00 0.00 H new ATOM 0 HD22 ASN A 86 3.009 4.896 4.399 1.00 0.00 H new ATOM 352 N MET A 87 6.273 4.104 3.467 1.00 0.00 N ATOM 353 CA MET A 87 7.252 3.650 4.438 1.00 0.00 C ATOM 354 C MET A 87 8.306 2.764 3.779 1.00 0.00 C ATOM 355 O MET A 87 9.498 2.904 4.049 1.00 0.00 O ATOM 356 CB MET A 87 6.550 2.888 5.566 1.00 0.00 C ATOM 357 CG MET A 87 7.203 3.053 6.928 1.00 0.00 C ATOM 358 SD MET A 87 7.862 4.710 7.197 1.00 0.00 S ATOM 359 CE MET A 87 8.358 4.585 8.913 1.00 0.00 C ATOM 0 H MET A 87 5.635 3.378 3.142 1.00 0.00 H new ATOM 0 HA MET A 87 7.756 4.523 4.853 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.515 3.225 5.628 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.525 1.828 5.313 1.00 0.00 H new ATOM 0 HG2 MET A 87 6.472 2.828 7.705 1.00 0.00 H new ATOM 0 HG3 MET A 87 8.009 2.326 7.029 1.00 0.00 H new ATOM 0 HE1 MET A 87 8.788 5.532 9.237 1.00 0.00 H new ATOM 0 HE2 MET A 87 7.488 4.353 9.527 1.00 0.00 H new ATOM 0 HE3 MET A 87 9.100 3.794 9.021 1.00 0.00 H new ATOM 369 N CYS A 88 7.866 1.849 2.920 1.00 0.00 N ATOM 370 CA CYS A 88 8.780 0.916 2.269 1.00 0.00 C ATOM 371 C CYS A 88 9.042 1.297 0.818 1.00 0.00 C ATOM 372 O CYS A 88 9.975 0.779 0.196 1.00 0.00 O ATOM 373 CB CYS A 88 8.208 -0.497 2.315 1.00 0.00 C ATOM 374 SG CYS A 88 7.496 -0.962 3.920 1.00 0.00 S ATOM 0 H CYS A 88 6.887 1.734 2.659 1.00 0.00 H new ATOM 0 HA CYS A 88 9.724 0.958 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.439 -0.590 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.998 -1.205 2.062 1.00 0.00 H new ATOM 379 N ASN A 89 8.199 2.177 0.283 1.00 0.00 N ATOM 380 CA ASN A 89 8.253 2.569 -1.128 1.00 0.00 C ATOM 381 C ASN A 89 7.928 1.378 -2.026 1.00 0.00 C ATOM 382 O ASN A 89 8.258 1.364 -3.213 1.00 0.00 O ATOM 383 CB ASN A 89 9.618 3.162 -1.496 1.00 0.00 C ATOM 384 CG ASN A 89 9.508 4.239 -2.558 1.00 0.00 C ATOM 385 OD1 ASN A 89 8.766 5.209 -2.402 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.247 4.081 -3.646 1.00 0.00 N ATOM 0 H ASN A 89 7.460 2.639 0.812 1.00 0.00 H new ATOM 0 HA ASN A 89 7.502 3.343 -1.286 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.083 3.581 -0.603 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.273 2.367 -1.853 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.213 4.777 -4.391 1.00 0.00 H new ATOM 0 HD22 ASN A 89 10.850 3.263 -3.739 1.00 0.00 H new ATOM 393 N THR A 90 7.274 0.381 -1.442 1.00 0.00 N ATOM 394 CA THR A 90 6.858 -0.806 -2.166 1.00 0.00 C ATOM 395 C THR A 90 5.666 -0.496 -3.062 1.00 0.00 C ATOM 396 O THR A 90 4.628 -0.051 -2.574 1.00 0.00 O ATOM 397 CB THR A 90 6.470 -1.931 -1.187 1.00 0.00 C ATOM 398 OG1 THR A 90 7.526 -2.143 -0.241 1.00 0.00 O ATOM 399 CG2 THR A 90 6.177 -3.228 -1.923 1.00 0.00 C ATOM 0 H THR A 90 7.019 0.376 -0.454 1.00 0.00 H new ATOM 0 HA THR A 90 7.698 -1.133 -2.779 1.00 0.00 H new ATOM 0 HB THR A 90 5.565 -1.622 -0.664 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.244 -2.808 0.421 1.00 0.00 H new ATOM 0 HG21 THR A 90 5.907 -4.001 -1.204 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.351 -3.074 -2.618 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.063 -3.541 -2.476 1.00 0.00 H new ATOM 407 N PRO A 91 5.810 -0.694 -4.383 1.00 0.00 N ATOM 408 CA PRO A 91 4.709 -0.512 -5.330 1.00 0.00 C ATOM 409 C PRO A 91 3.474 -1.295 -4.907 1.00 0.00 C ATOM 410 O PRO A 91 3.590 -2.445 -4.483 1.00 0.00 O ATOM 411 CB PRO A 91 5.268 -1.063 -6.643 1.00 0.00 C ATOM 412 CG PRO A 91 6.746 -0.924 -6.515 1.00 0.00 C ATOM 413 CD PRO A 91 7.056 -1.106 -5.055 1.00 0.00 C ATOM 0 HA PRO A 91 4.390 0.528 -5.399 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.980 -2.104 -6.790 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.891 -0.504 -7.499 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.262 -1.671 -7.119 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.077 0.054 -6.865 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.313 -2.140 -4.825 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.901 -0.492 -4.745 1.00 0.00 H new ATOM 421 N LYS A 92 2.315 -0.639 -5.018 1.00 0.00 N ATOM 422 CA LYS A 92 1.016 -1.195 -4.619 1.00 0.00 C ATOM 423 C LYS A 92 0.945 -2.705 -4.807 1.00 0.00 C ATOM 424 O LYS A 92 0.889 -3.459 -3.837 1.00 0.00 O ATOM 425 CB LYS A 92 -0.094 -0.529 -5.429 1.00 0.00 C ATOM 426 CG LYS A 92 -1.423 -0.474 -4.705 1.00 0.00 C ATOM 427 CD LYS A 92 -2.585 -0.443 -5.682 1.00 0.00 C ATOM 428 CE LYS A 92 -3.832 0.135 -5.037 1.00 0.00 C ATOM 429 NZ LYS A 92 -5.025 0.020 -5.915 1.00 0.00 N ATOM 0 H LYS A 92 2.251 0.307 -5.393 1.00 0.00 H new ATOM 0 HA LYS A 92 0.888 -0.992 -3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.213 0.485 -5.685 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.223 -1.070 -6.367 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.519 -1.340 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.456 0.411 -4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.314 0.153 -6.554 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.791 -1.453 -6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.025 -0.381 -4.096 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.661 1.184 -4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.851 0.428 -5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.854 0.534 -6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -5.206 -0.982 -6.125 1.00 0.00 H new ATOM 443 N TYR A 93 0.944 -3.136 -6.057 1.00 0.00 N ATOM 444 CA TYR A 93 0.966 -4.552 -6.380 1.00 0.00 C ATOM 445 C TYR A 93 1.748 -4.760 -7.665 1.00 0.00 C ATOM 446 O TYR A 93 1.308 -4.364 -8.748 1.00 0.00 O ATOM 447 CB TYR A 93 -0.457 -5.104 -6.503 1.00 0.00 C ATOM 448 CG TYR A 93 -1.089 -5.415 -5.166 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.569 -6.410 -4.344 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.200 -4.708 -4.721 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.137 -6.690 -3.119 1.00 0.00 C ATOM 452 CE2 TYR A 93 -2.774 -4.984 -3.495 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.239 -5.975 -2.698 1.00 0.00 C ATOM 454 OH TYR A 93 -2.807 -6.255 -1.475 1.00 0.00 O ATOM 0 H TYR A 93 0.928 -2.520 -6.870 1.00 0.00 H new ATOM 0 HA TYR A 93 1.457 -5.098 -5.575 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -1.077 -4.380 -7.032 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.438 -6.010 -7.109 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.293 -6.972 -4.671 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.621 -3.932 -5.343 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.721 -7.465 -2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.637 -4.427 -3.162 1.00 0.00 H new ATOM 0 HH TYR A 93 -3.574 -5.663 -1.327 1.00 0.00 H new ATOM 464 N ALA A 94 2.919 -5.362 -7.535 1.00 0.00 N ATOM 465 CA ALA A 94 3.836 -5.487 -8.653 1.00 0.00 C ATOM 466 C ALA A 94 3.539 -6.732 -9.473 1.00 0.00 C ATOM 467 O ALA A 94 3.948 -7.837 -9.119 1.00 0.00 O ATOM 468 CB ALA A 94 5.273 -5.497 -8.152 1.00 0.00 C ATOM 0 H ALA A 94 3.256 -5.772 -6.664 1.00 0.00 H new ATOM 0 HA ALA A 94 3.700 -4.625 -9.306 1.00 0.00 H new ATOM 0 HB1 ALA A 94 5.953 -5.591 -8.999 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.480 -4.567 -7.622 1.00 0.00 H new ATOM 0 HB3 ALA A 94 5.417 -6.340 -7.476 1.00 0.00 H new ATOM 474 N LYS A 95 2.805 -6.548 -10.558 1.00 0.00 N ATOM 475 CA LYS A 95 2.503 -7.635 -11.476 1.00 0.00 C ATOM 476 C LYS A 95 2.864 -7.222 -12.894 1.00 0.00 C ATOM 477 O LYS A 95 3.203 -6.032 -13.092 1.00 0.00 O ATOM 478 CB LYS A 95 1.020 -8.013 -11.399 1.00 0.00 C ATOM 479 CG LYS A 95 0.661 -8.850 -10.182 1.00 0.00 C ATOM 480 CD LYS A 95 1.345 -10.207 -10.210 1.00 0.00 C ATOM 481 CE LYS A 95 1.694 -10.692 -8.809 1.00 0.00 C ATOM 482 NZ LYS A 95 2.198 -9.592 -7.944 1.00 0.00 N ATOM 483 OXT LYS A 95 2.808 -8.071 -13.799 1.00 0.00 O ATOM 0 H LYS A 95 2.404 -5.649 -10.826 1.00 0.00 H new ATOM 0 HA LYS A 95 3.093 -8.507 -11.192 1.00 0.00 H new ATOM 0 HB2 LYS A 95 0.423 -7.101 -11.390 1.00 0.00 H new ATOM 0 HB3 LYS A 95 0.748 -8.563 -12.300 1.00 0.00 H new ATOM 0 HG2 LYS A 95 0.948 -8.316 -9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 95 -0.419 -8.988 -10.141 1.00 0.00 H new ATOM 0 HD2 LYS A 95 0.692 -10.933 -10.694 1.00 0.00 H new ATOM 0 HD3 LYS A 95 2.253 -10.144 -10.810 1.00 0.00 H new ATOM 0 HE2 LYS A 95 0.811 -11.138 -8.350 1.00 0.00 H new ATOM 0 HE3 LYS A 95 2.449 -11.475 -8.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 2.772 -9.991 -7.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 2.781 -8.944 -8.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 1.393 -9.071 -7.541 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.267 -0.548 3.834 1.00 0.00 ZN