USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 148 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 13 SER OG : rot -112:sc= 1.26 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 1.06 USER MOD Set 2.1: A 10 CYS SG : rot 137:sc= 0.154 USER MOD Set 2.2: A 12 CYS SG : rot 66:sc= 0.118 USER MOD Set 2.3: A 18 CYS SG : rot 151:sc= 0.00178 USER MOD Set 2.4: A 20 CYS SG : rot -99:sc= 0.141 USER MOD Set 2.5: A 24 CYS SG : rot -92:sc= 1.3 USER MOD Set 2.6: A 26 CYS SG : rot 20:sc= -3.12! USER MOD Set 2.7: A 29 CYS SG : rot 129:sc= 0.467 USER MOD Set 2.8: A 31 CYS SG : rot 84:sc= 0.558 USER MOD Set 2.9: A 34 CYS SG : rot 180:sc= -0.224 USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= -0.934 (180deg=-3.25!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0149 K(o=-0.015,f=-1.3) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0039 USER MOD Single : A 28 ASN : amide:sc= -5.11! C(o=-5.1!,f=-7.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -104:sc= 0.382 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 10 -5.139 -2.676 -1.640 1.00 0.00 N ATOM 28 CA CYS A 10 -4.388 -3.264 -0.544 1.00 0.00 C ATOM 29 C CYS A 10 -4.261 -2.218 0.566 1.00 0.00 C ATOM 30 O CYS A 10 -4.366 -1.019 0.310 1.00 0.00 O ATOM 31 CB CYS A 10 -3.021 -3.774 -1.005 1.00 0.00 C ATOM 32 SG CYS A 10 -2.102 -2.629 -2.098 1.00 0.00 S ATOM 0 HA CYS A 10 -4.919 -4.136 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.411 -3.982 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.160 -4.720 -1.528 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.855 -2.586 -1.732 1.00 0.00 H new ATOM 37 N GLU A 11 -4.037 -2.709 1.776 1.00 0.00 N ATOM 38 CA GLU A 11 -3.895 -1.832 2.926 1.00 0.00 C ATOM 39 C GLU A 11 -2.611 -1.009 2.810 1.00 0.00 C ATOM 40 O GLU A 11 -1.607 -1.274 3.466 1.00 0.00 O ATOM 41 CB GLU A 11 -3.919 -2.630 4.231 1.00 0.00 C ATOM 42 CG GLU A 11 -5.355 -2.929 4.665 1.00 0.00 C ATOM 43 CD GLU A 11 -5.930 -4.112 3.884 1.00 0.00 C ATOM 44 OE1 GLU A 11 -5.495 -5.247 4.171 1.00 0.00 O ATOM 45 OE2 GLU A 11 -6.791 -3.854 3.015 1.00 0.00 O ATOM 0 H GLU A 11 -3.950 -3.704 1.985 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.743 -1.147 2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.373 -3.564 4.100 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.408 -2.069 5.014 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.378 -3.148 5.732 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.977 -2.048 4.507 1.00 0.00 H new ATOM 52 N CYS A 12 -2.669 0.011 1.949 1.00 0.00 N ATOM 53 CA CYS A 12 -1.540 0.890 1.723 1.00 0.00 C ATOM 54 C CYS A 12 -1.359 1.807 2.924 1.00 0.00 C ATOM 55 O CYS A 12 -0.397 1.624 3.667 1.00 0.00 O ATOM 56 CB CYS A 12 -1.775 1.701 0.451 1.00 0.00 C ATOM 57 SG CYS A 12 -0.920 0.889 -0.921 1.00 0.00 S ATOM 0 H CYS A 12 -3.496 0.242 1.398 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.631 0.302 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.842 1.774 0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.405 2.718 0.578 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.468 -0.267 -1.150 1.00 0.00 H new ATOM 62 N SER A 13 -2.267 2.758 3.089 1.00 0.00 N ATOM 63 CA SER A 13 -2.184 3.685 4.205 1.00 0.00 C ATOM 64 C SER A 13 -3.418 3.542 5.098 1.00 0.00 C ATOM 65 O SER A 13 -3.330 3.707 6.314 1.00 0.00 O ATOM 66 CB SER A 13 -2.050 5.128 3.711 1.00 0.00 C ATOM 67 OG SER A 13 -1.866 6.045 4.787 1.00 0.00 O ATOM 0 H SER A 13 -3.063 2.906 2.469 1.00 0.00 H new ATOM 0 HA SER A 13 -1.294 3.443 4.786 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.206 5.200 3.025 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.942 5.403 3.148 1.00 0.00 H new ATOM 0 HG SER A 13 -2.659 6.615 4.871 1.00 0.00 H new ATOM 73 N LYS A 14 -4.538 3.235 4.460 1.00 0.00 N ATOM 74 CA LYS A 14 -5.788 3.067 5.182 1.00 0.00 C ATOM 75 C LYS A 14 -6.442 4.436 5.383 1.00 0.00 C ATOM 76 O LYS A 14 -7.595 4.638 5.004 1.00 0.00 O ATOM 77 CB LYS A 14 -5.555 2.299 6.484 1.00 0.00 C ATOM 78 CG LYS A 14 -6.844 1.629 6.962 1.00 0.00 C ATOM 79 CD LYS A 14 -6.627 0.134 7.207 1.00 0.00 C ATOM 80 CE LYS A 14 -7.927 -0.648 7.008 1.00 0.00 C ATOM 81 NZ LYS A 14 -7.962 -1.260 5.661 1.00 0.00 N ATOM 0 H LYS A 14 -4.606 3.098 3.451 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.485 2.462 4.603 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.783 1.544 6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.188 2.980 7.252 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.187 2.106 7.880 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.628 1.769 6.218 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.864 -0.243 6.526 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.256 -0.022 8.220 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.012 -1.424 7.769 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.781 0.017 7.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.929 -1.209 5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.315 -0.746 5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.667 -2.255 5.724 1.00 0.00 H new ATOM 95 N SER A 15 -5.680 5.340 5.982 1.00 0.00 N ATOM 96 CA SER A 15 -6.172 6.683 6.238 1.00 0.00 C ATOM 97 C SER A 15 -6.983 7.180 5.041 1.00 0.00 C ATOM 98 O SER A 15 -8.081 7.709 5.208 1.00 0.00 O ATOM 99 CB SER A 15 -5.018 7.643 6.534 1.00 0.00 C ATOM 100 OG SER A 15 -3.996 7.572 5.544 1.00 0.00 O ATOM 0 H SER A 15 -4.725 5.168 6.297 1.00 0.00 H new ATOM 0 HA SER A 15 -6.817 6.651 7.116 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.400 8.663 6.588 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.594 7.409 7.510 1.00 0.00 H new ATOM 0 HG SER A 15 -3.279 8.201 5.769 1.00 0.00 H new ATOM 106 N GLY A 16 -6.412 6.992 3.860 1.00 0.00 N ATOM 107 CA GLY A 16 -7.069 7.415 2.635 1.00 0.00 C ATOM 108 C GLY A 16 -6.049 7.655 1.519 1.00 0.00 C ATOM 109 O GLY A 16 -6.386 7.582 0.338 1.00 0.00 O ATOM 0 H GLY A 16 -5.501 6.552 3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.785 6.655 2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.634 8.329 2.818 1.00 0.00 H new ATOM 113 N THR A 17 -4.822 7.934 1.934 1.00 0.00 N ATOM 114 CA THR A 17 -3.751 8.185 0.985 1.00 0.00 C ATOM 115 C THR A 17 -2.568 7.254 1.260 1.00 0.00 C ATOM 116 O THR A 17 -1.961 7.315 2.328 1.00 0.00 O ATOM 117 CB THR A 17 -3.388 9.668 1.062 1.00 0.00 C ATOM 118 OG1 THR A 17 -2.641 9.906 -0.128 1.00 0.00 O ATOM 119 CG2 THR A 17 -2.397 9.972 2.189 1.00 0.00 C ATOM 0 H THR A 17 -4.546 7.992 2.914 1.00 0.00 H new ATOM 0 HA THR A 17 -4.067 7.967 -0.035 1.00 0.00 H new ATOM 0 HB THR A 17 -4.295 10.255 1.207 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.367 10.846 -0.160 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.173 11.039 2.199 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.834 9.684 3.145 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.477 9.410 2.026 1.00 0.00 H new ATOM 127 N CYS A 18 -2.274 6.416 0.277 1.00 0.00 N ATOM 128 CA CYS A 18 -1.174 5.474 0.399 1.00 0.00 C ATOM 129 C CYS A 18 -0.009 6.184 1.090 1.00 0.00 C ATOM 130 O CYS A 18 0.173 7.389 0.928 1.00 0.00 O ATOM 131 CB CYS A 18 -0.767 4.901 -0.960 1.00 0.00 C ATOM 132 SG CYS A 18 1.028 4.613 -1.165 1.00 0.00 S ATOM 0 H CYS A 18 -2.779 6.370 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.487 4.621 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.292 3.958 -1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.103 5.583 -1.741 1.00 0.00 H new ATOM 0 HG CYS A 18 1.218 3.626 -1.989 1.00 0.00 H new ATOM 137 N ASN A 19 0.750 5.406 1.848 1.00 0.00 N ATOM 138 CA ASN A 19 1.894 5.945 2.565 1.00 0.00 C ATOM 139 C ASN A 19 2.928 4.838 2.775 1.00 0.00 C ATOM 140 O ASN A 19 3.292 4.492 3.896 1.00 0.00 O ATOM 141 CB ASN A 19 1.480 6.473 3.940 1.00 0.00 C ATOM 142 CG ASN A 19 2.506 7.477 4.473 1.00 0.00 C ATOM 143 OD1 ASN A 19 3.576 7.664 3.916 1.00 0.00 O ATOM 144 ND2 ASN A 19 2.120 8.110 5.577 1.00 0.00 N ATOM 0 H ASN A 19 0.595 4.407 1.981 1.00 0.00 H new ATOM 0 HA ASN A 19 2.309 6.761 1.974 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.502 6.949 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.382 5.642 4.638 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.733 8.801 6.010 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.211 7.905 5.991 1.00 0.00 H new ATOM 151 N CYS A 20 3.395 4.283 1.655 1.00 0.00 N ATOM 152 CA CYS A 20 4.382 3.222 1.677 1.00 0.00 C ATOM 153 C CYS A 20 5.766 3.817 1.892 1.00 0.00 C ATOM 154 O CYS A 20 6.749 3.089 1.763 1.00 0.00 O ATOM 155 CB CYS A 20 4.322 2.445 0.364 1.00 0.00 C ATOM 156 SG CYS A 20 2.909 1.317 0.421 1.00 0.00 S ATOM 0 H CYS A 20 3.098 4.559 0.719 1.00 0.00 H new ATOM 0 HA CYS A 20 4.171 2.536 2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.224 3.131 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.246 1.886 0.213 1.00 0.00 H new ATOM 0 HG CYS A 20 3.320 0.122 0.727 1.00 0.00 H new ATOM 161 N GLY A 21 5.818 5.102 2.209 1.00 0.00 N ATOM 162 CA GLY A 21 7.092 5.765 2.434 1.00 0.00 C ATOM 163 C GLY A 21 7.793 5.199 3.671 1.00 0.00 C ATOM 164 O GLY A 21 9.018 5.081 3.694 1.00 0.00 O ATOM 0 H GLY A 21 5.000 5.702 2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.731 5.639 1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.932 6.836 2.560 1.00 0.00 H new ATOM 168 N GLY A 22 6.987 4.867 4.668 1.00 0.00 N ATOM 169 CA GLY A 22 7.516 4.317 5.905 1.00 0.00 C ATOM 170 C GLY A 22 7.267 2.809 5.986 1.00 0.00 C ATOM 171 O GLY A 22 6.449 2.352 6.782 1.00 0.00 O ATOM 0 H GLY A 22 5.972 4.968 4.645 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.586 4.516 5.967 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.049 4.812 6.756 1.00 0.00 H new ATOM 175 N SER A 23 7.988 2.078 5.148 1.00 0.00 N ATOM 176 CA SER A 23 7.856 0.631 5.113 1.00 0.00 C ATOM 177 C SER A 23 6.478 0.245 4.573 1.00 0.00 C ATOM 178 O SER A 23 5.563 1.066 4.548 1.00 0.00 O ATOM 179 CB SER A 23 8.070 0.026 6.502 1.00 0.00 C ATOM 180 OG SER A 23 9.152 -0.899 6.521 1.00 0.00 O ATOM 0 H SER A 23 8.665 2.461 4.488 1.00 0.00 H new ATOM 0 HA SER A 23 8.624 0.233 4.450 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.263 0.824 7.219 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.158 -0.477 6.823 1.00 0.00 H new ATOM 0 HG SER A 23 9.257 -1.261 7.426 1.00 0.00 H new ATOM 186 N CYS A 24 6.374 -1.008 4.152 1.00 0.00 N ATOM 187 CA CYS A 24 5.123 -1.514 3.612 1.00 0.00 C ATOM 188 C CYS A 24 4.513 -2.475 4.635 1.00 0.00 C ATOM 189 O CYS A 24 5.231 -3.230 5.287 1.00 0.00 O ATOM 190 CB CYS A 24 5.324 -2.182 2.250 1.00 0.00 C ATOM 191 SG CYS A 24 3.797 -2.384 1.262 1.00 0.00 S ATOM 0 H CYS A 24 7.135 -1.687 4.174 1.00 0.00 H new ATOM 0 HA CYS A 24 4.436 -0.685 3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.038 -1.593 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.772 -3.163 2.405 1.00 0.00 H new ATOM 0 HG CYS A 24 3.268 -3.545 1.513 1.00 0.00 H new ATOM 196 N THR A 25 3.193 -2.415 4.742 1.00 0.00 N ATOM 197 CA THR A 25 2.478 -3.270 5.674 1.00 0.00 C ATOM 198 C THR A 25 1.509 -4.184 4.921 1.00 0.00 C ATOM 199 O THR A 25 1.057 -5.192 5.461 1.00 0.00 O ATOM 200 CB THR A 25 1.792 -2.374 6.705 1.00 0.00 C ATOM 201 OG1 THR A 25 0.970 -1.511 5.924 1.00 0.00 O ATOM 202 CG2 THR A 25 2.771 -1.427 7.402 1.00 0.00 C ATOM 0 H THR A 25 2.601 -1.787 4.198 1.00 0.00 H new ATOM 0 HA THR A 25 3.159 -3.936 6.204 1.00 0.00 H new ATOM 0 HB THR A 25 1.295 -2.994 7.450 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.487 -0.897 6.515 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.232 -0.813 8.124 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.535 -2.009 7.918 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.245 -0.783 6.661 1.00 0.00 H new ATOM 210 N CYS A 26 1.219 -3.798 3.688 1.00 0.00 N ATOM 211 CA CYS A 26 0.311 -4.570 2.856 1.00 0.00 C ATOM 212 C CYS A 26 1.144 -5.474 1.946 1.00 0.00 C ATOM 213 O CYS A 26 2.346 -5.263 1.788 1.00 0.00 O ATOM 214 CB CYS A 26 -0.631 -3.667 2.058 1.00 0.00 C ATOM 215 SG CYS A 26 0.126 -2.120 1.442 1.00 0.00 S ATOM 0 H CYS A 26 1.596 -2.961 3.244 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.331 -5.185 3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.017 -4.230 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.485 -3.412 2.685 1.00 0.00 H new ATOM 0 HG CYS A 26 1.419 -2.250 1.416 1.00 0.00 H new ATOM 220 N THR A 27 0.473 -6.460 1.369 1.00 0.00 N ATOM 221 CA THR A 27 1.137 -7.396 0.477 1.00 0.00 C ATOM 222 C THR A 27 0.690 -7.165 -0.968 1.00 0.00 C ATOM 223 O THR A 27 -0.088 -6.253 -1.241 1.00 0.00 O ATOM 224 CB THR A 27 0.853 -8.811 0.982 1.00 0.00 C ATOM 225 OG1 THR A 27 2.010 -9.554 0.601 1.00 0.00 O ATOM 226 CG2 THR A 27 -0.290 -9.486 0.222 1.00 0.00 C ATOM 0 H THR A 27 -0.524 -6.631 1.502 1.00 0.00 H new ATOM 0 HA THR A 27 2.217 -7.245 0.477 1.00 0.00 H new ATOM 0 HB THR A 27 0.611 -8.775 2.044 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.911 -10.485 0.892 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.450 -10.488 0.620 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.201 -8.899 0.339 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.034 -9.553 -0.836 1.00 0.00 H new ATOM 234 N ASN A 28 1.203 -8.007 -1.853 1.00 0.00 N ATOM 235 CA ASN A 28 0.866 -7.906 -3.263 1.00 0.00 C ATOM 236 C ASN A 28 0.790 -6.430 -3.661 1.00 0.00 C ATOM 237 O ASN A 28 0.024 -6.030 -4.532 1.00 0.00 O ATOM 238 CB ASN A 28 -0.496 -8.543 -3.550 1.00 0.00 C ATOM 239 CG ASN A 28 -1.622 -7.759 -2.874 1.00 0.00 C ATOM 240 OD1 ASN A 28 -1.782 -6.565 -3.063 1.00 0.00 O ATOM 241 ND2 ASN A 28 -2.389 -8.496 -2.076 1.00 0.00 N ATOM 0 H ASN A 28 1.849 -8.762 -1.621 1.00 0.00 H new ATOM 0 HA ASN A 28 1.636 -8.427 -3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.666 -8.576 -4.626 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.502 -9.573 -3.195 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.167 -8.066 -1.577 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.199 -9.492 -1.963 1.00 0.00 H new ATOM 248 N CYS A 29 1.619 -5.624 -2.993 1.00 0.00 N ATOM 249 CA CYS A 29 1.676 -4.199 -3.250 1.00 0.00 C ATOM 250 C CYS A 29 2.577 -3.931 -4.446 1.00 0.00 C ATOM 251 O CYS A 29 3.232 -4.862 -4.913 1.00 0.00 O ATOM 252 CB CYS A 29 2.193 -3.478 -2.008 1.00 0.00 C ATOM 253 SG CYS A 29 1.681 -1.744 -2.087 1.00 0.00 S ATOM 0 H CYS A 29 2.260 -5.945 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 29 0.678 -3.824 -3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.798 -3.948 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.279 -3.549 -1.955 1.00 0.00 H new ATOM 0 HG CYS A 29 1.095 -1.413 -0.974 1.00 0.00 H new ATOM 258 N SER A 30 2.595 -2.691 -4.913 1.00 0.00 N ATOM 259 CA SER A 30 3.422 -2.333 -6.052 1.00 0.00 C ATOM 260 C SER A 30 3.452 -0.813 -6.219 1.00 0.00 C ATOM 261 O SER A 30 2.994 -0.287 -7.233 1.00 0.00 O ATOM 262 CB SER A 30 2.915 -2.998 -7.333 1.00 0.00 C ATOM 263 OG SER A 30 3.907 -3.016 -8.355 1.00 0.00 O ATOM 0 H SER A 30 2.050 -1.922 -4.523 1.00 0.00 H new ATOM 0 HA SER A 30 4.434 -2.692 -5.866 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.604 -4.019 -7.112 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.034 -2.467 -7.693 1.00 0.00 H new ATOM 0 HG SER A 30 3.544 -3.450 -9.155 1.00 0.00 H new ATOM 269 N CYS A 31 3.997 -0.150 -5.211 1.00 0.00 N ATOM 270 CA CYS A 31 4.093 1.301 -5.233 1.00 0.00 C ATOM 271 C CYS A 31 5.547 1.682 -5.514 1.00 0.00 C ATOM 272 O CYS A 31 5.930 1.882 -6.667 1.00 0.00 O ATOM 273 CB CYS A 31 3.581 1.922 -3.932 1.00 0.00 C ATOM 274 SG CYS A 31 1.794 1.680 -3.617 1.00 0.00 S ATOM 0 H CYS A 31 4.377 -0.590 -4.373 1.00 0.00 H new ATOM 0 HA CYS A 31 3.455 1.698 -6.023 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.143 1.500 -3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.791 2.991 -3.949 1.00 0.00 H new ATOM 0 HG CYS A 31 1.605 0.521 -3.060 1.00 0.00 H new ATOM 279 N LYS A 32 6.320 1.771 -4.442 1.00 0.00 N ATOM 280 CA LYS A 32 7.724 2.124 -4.558 1.00 0.00 C ATOM 281 C LYS A 32 8.380 2.057 -3.178 1.00 0.00 C ATOM 282 O LYS A 32 7.781 2.462 -2.182 1.00 0.00 O ATOM 283 CB LYS A 32 7.880 3.483 -5.245 1.00 0.00 C ATOM 284 CG LYS A 32 7.567 4.626 -4.277 1.00 0.00 C ATOM 285 CD LYS A 32 8.826 5.439 -3.965 1.00 0.00 C ATOM 286 CE LYS A 32 8.510 6.935 -3.893 1.00 0.00 C ATOM 287 NZ LYS A 32 9.682 7.732 -4.319 1.00 0.00 N ATOM 0 H LYS A 32 6.000 1.604 -3.488 1.00 0.00 H new ATOM 0 HA LYS A 32 8.244 1.407 -5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.897 3.589 -5.622 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.214 3.538 -6.106 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.807 5.277 -4.710 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.152 4.222 -3.353 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.251 5.108 -3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.579 5.259 -4.733 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.656 7.164 -4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.229 7.205 -2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.452 8.745 -4.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.487 7.526 -3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.932 7.486 -5.298 1.00 0.00 H new ATOM 301 N SER A 33 9.600 1.540 -3.161 1.00 0.00 N ATOM 302 CA SER A 33 10.343 1.413 -1.920 1.00 0.00 C ATOM 303 C SER A 33 9.762 0.276 -1.076 1.00 0.00 C ATOM 304 O SER A 33 10.136 0.104 0.083 1.00 0.00 O ATOM 305 CB SER A 33 10.322 2.723 -1.128 1.00 0.00 C ATOM 306 OG SER A 33 11.624 3.286 -0.996 1.00 0.00 O ATOM 0 H SER A 33 10.093 1.204 -3.989 1.00 0.00 H new ATOM 0 HA SER A 33 11.380 1.184 -2.165 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.666 3.438 -1.626 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.903 2.542 -0.138 1.00 0.00 H new ATOM 0 HG SER A 33 11.569 4.121 -0.486 1.00 0.00 H new ATOM 312 N CYS A 34 8.858 -0.473 -1.693 1.00 0.00 N ATOM 313 CA CYS A 34 8.223 -1.589 -1.013 1.00 0.00 C ATOM 314 C CYS A 34 8.311 -2.818 -1.921 1.00 0.00 C ATOM 315 O CYS A 34 8.710 -3.894 -1.479 1.00 0.00 O ATOM 316 CB CYS A 34 6.778 -1.267 -0.628 1.00 0.00 C ATOM 317 SG CYS A 34 5.738 -0.645 -1.999 1.00 0.00 S ATOM 0 H CYS A 34 8.551 -0.329 -2.655 1.00 0.00 H new ATOM 0 HA CYS A 34 8.743 -1.792 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.317 -2.166 -0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.786 -0.523 0.169 1.00 0.00 H new ATOM 0 HG CYS A 34 4.537 -0.408 -1.560 1.00 0.00 H new ATOM 322 N LYS A 35 7.934 -2.615 -3.176 1.00 0.00 N ATOM 323 CA LYS A 35 7.966 -3.692 -4.149 1.00 0.00 C ATOM 324 C LYS A 35 8.562 -3.173 -5.459 1.00 0.00 C ATOM 325 O LYS A 35 8.434 -3.813 -6.501 1.00 0.00 O ATOM 326 CB LYS A 35 6.576 -4.311 -4.310 1.00 0.00 C ATOM 327 CG LYS A 35 6.671 -5.741 -4.844 1.00 0.00 C ATOM 328 CD LYS A 35 5.709 -5.955 -6.016 1.00 0.00 C ATOM 329 CE LYS A 35 6.260 -6.994 -6.993 1.00 0.00 C ATOM 330 NZ LYS A 35 7.375 -6.424 -7.783 1.00 0.00 N ATOM 0 H LYS A 35 7.605 -1.721 -3.540 1.00 0.00 H new ATOM 0 HA LYS A 35 8.611 -4.499 -3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.061 -4.311 -3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.980 -3.704 -4.991 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.692 -5.946 -5.165 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.440 -6.447 -4.046 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.739 -6.282 -5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.548 -5.011 -6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.606 -7.870 -6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.467 -7.329 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.043 -6.203 -8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.715 -5.554 -7.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.151 -7.114 -7.836 1.00 0.00 H new