USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 Single : A 2 SER OG : rot 16:sc= 0.568 USER MOD Single : A 4 THR OG1 : rot 92:sc= 0.195 USER MOD Single : A 6 SER OG : rot 100:sc= 0.256 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 151:sc= -0.126 (180deg=-0.618) USER MOD Single : A 16 GLN : amide:sc= 0.08 K(o=0.08,f=-0.63) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.053 X(o=-0.053,f=0.087) USER MOD Single : A 23 LYS NZ :NH3+ -139:sc= -2.93 (180deg=-4.42!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.043) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc=-0.00209 (180deg=-0.176) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0889 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 4.181 -1.082 -2.284 1.00 1.00 N ATOM 20 CA SER A 2 4.856 -2.309 -2.827 1.00 1.00 C ATOM 21 C SER A 2 6.376 -2.222 -2.680 1.00 1.00 C ATOM 22 O SER A 2 7.014 -1.439 -3.357 1.00 1.00 O ATOM 23 CB SER A 2 4.492 -2.472 -4.318 1.00 1.00 C ATOM 24 OG SER A 2 3.087 -2.689 -4.345 1.00 1.00 O ATOM 0 HA SER A 2 4.510 -3.171 -2.257 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.763 -1.583 -4.887 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.027 -3.311 -4.763 1.00 1.00 H new ATOM 0 HG SER A 2 2.700 -2.432 -3.482 1.00 1.00 H new ATOM 30 N CYS A 3 6.901 -3.029 -1.794 1.00 1.00 N ATOM 31 CA CYS A 3 8.383 -3.027 -1.560 1.00 1.00 C ATOM 32 C CYS A 3 8.960 -4.425 -1.830 1.00 1.00 C ATOM 33 O CYS A 3 8.264 -5.273 -2.352 1.00 1.00 O ATOM 34 CB CYS A 3 8.589 -2.590 -0.116 1.00 1.00 C ATOM 35 SG CYS A 3 7.615 -3.566 1.029 1.00 1.00 S ATOM 0 H CYS A 3 6.373 -3.688 -1.223 1.00 1.00 H new ATOM 0 HA CYS A 3 8.903 -2.346 -2.233 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.645 -2.677 0.141 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.321 -1.538 -0.014 1.00 1.00 H new ATOM 40 N THR A 4 10.205 -4.633 -1.484 1.00 1.00 N ATOM 41 CA THR A 4 10.842 -5.969 -1.717 1.00 1.00 C ATOM 42 C THR A 4 11.286 -6.586 -0.385 1.00 1.00 C ATOM 43 O THR A 4 11.042 -7.751 -0.129 1.00 1.00 O ATOM 44 CB THR A 4 12.056 -5.777 -2.644 1.00 1.00 C ATOM 45 OG1 THR A 4 11.516 -5.166 -3.808 1.00 1.00 O ATOM 46 CG2 THR A 4 12.603 -7.125 -3.150 1.00 1.00 C ATOM 0 H THR A 4 10.810 -3.936 -1.050 1.00 1.00 H new ATOM 0 HA THR A 4 10.124 -6.645 -2.181 1.00 1.00 H new ATOM 0 HB THR A 4 12.838 -5.229 -2.119 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.571 -4.191 -3.721 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.459 -6.949 -3.801 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.912 -7.734 -2.301 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.825 -7.647 -3.707 1.00 1.00 H new ATOM 54 N GLY A 5 11.926 -5.774 0.403 1.00 1.00 N ATOM 55 CA GLY A 5 12.420 -6.231 1.736 1.00 1.00 C ATOM 56 C GLY A 5 12.443 -5.087 2.754 1.00 1.00 C ATOM 57 O GLY A 5 12.050 -3.972 2.460 1.00 1.00 O ATOM 0 H GLY A 5 12.133 -4.800 0.181 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.782 -7.034 2.105 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.423 -6.644 1.630 1.00 1.00 H new ATOM 61 N SER A 6 12.903 -5.422 3.937 1.00 1.00 N ATOM 62 CA SER A 6 13.006 -4.427 5.055 1.00 1.00 C ATOM 63 C SER A 6 13.714 -3.179 4.496 1.00 1.00 C ATOM 64 O SER A 6 13.222 -2.071 4.581 1.00 1.00 O ATOM 65 CB SER A 6 13.826 -5.057 6.197 1.00 1.00 C ATOM 66 OG SER A 6 13.965 -4.026 7.163 1.00 1.00 O ATOM 0 H SER A 6 13.218 -6.361 4.180 1.00 1.00 H new ATOM 0 HA SER A 6 12.026 -4.149 5.444 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.316 -5.924 6.616 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.798 -5.399 5.842 1.00 1.00 H new ATOM 0 HG SER A 6 13.316 -4.164 7.884 1.00 1.00 H new ATOM 72 N LYS A 7 14.867 -3.452 3.937 1.00 1.00 N ATOM 73 CA LYS A 7 15.738 -2.408 3.322 1.00 1.00 C ATOM 74 C LYS A 7 15.008 -1.564 2.274 1.00 1.00 C ATOM 75 O LYS A 7 15.295 -0.395 2.107 1.00 1.00 O ATOM 76 CB LYS A 7 16.961 -3.111 2.704 1.00 1.00 C ATOM 77 CG LYS A 7 16.535 -4.311 1.813 1.00 1.00 C ATOM 78 CD LYS A 7 17.193 -4.198 0.432 1.00 1.00 C ATOM 79 CE LYS A 7 16.532 -3.053 -0.344 1.00 1.00 C ATOM 80 NZ LYS A 7 17.143 -2.950 -1.700 1.00 1.00 N ATOM 0 H LYS A 7 15.253 -4.395 3.881 1.00 1.00 H new ATOM 0 HA LYS A 7 16.046 -1.710 4.100 1.00 1.00 H new ATOM 0 HB2 LYS A 7 17.530 -2.397 2.108 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.621 -3.461 3.498 1.00 1.00 H new ATOM 0 HG2 LYS A 7 16.825 -5.248 2.288 1.00 1.00 H new ATOM 0 HG3 LYS A 7 15.450 -4.330 1.708 1.00 1.00 H new ATOM 0 HD2 LYS A 7 18.262 -4.013 0.538 1.00 1.00 H new ATOM 0 HD3 LYS A 7 17.085 -5.135 -0.114 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.460 -3.230 -0.430 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.658 -2.114 0.195 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.694 -2.173 -2.225 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.162 -2.762 -1.608 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.000 -3.843 -2.214 1.00 1.00 H new ATOM 94 N ASP A 8 14.086 -2.189 1.590 1.00 1.00 N ATOM 95 CA ASP A 8 13.292 -1.489 0.536 1.00 1.00 C ATOM 96 C ASP A 8 12.367 -0.504 1.261 1.00 1.00 C ATOM 97 O ASP A 8 12.230 0.626 0.881 1.00 1.00 O ATOM 98 CB ASP A 8 12.478 -2.535 -0.217 1.00 1.00 C ATOM 99 CG ASP A 8 11.839 -1.953 -1.494 1.00 1.00 C ATOM 100 OD1 ASP A 8 11.070 -1.015 -1.355 1.00 1.00 O ATOM 101 OD2 ASP A 8 12.159 -2.486 -2.543 1.00 1.00 O ATOM 0 H ASP A 8 13.845 -3.172 1.719 1.00 1.00 H new ATOM 0 HA ASP A 8 13.922 -0.956 -0.176 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.121 -3.374 -0.482 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.697 -2.926 0.435 1.00 1.00 H new ATOM 106 N CYS A 9 11.762 -1.023 2.301 1.00 1.00 N ATOM 107 CA CYS A 9 10.814 -0.221 3.142 1.00 1.00 C ATOM 108 C CYS A 9 11.519 0.865 3.992 1.00 1.00 C ATOM 109 O CYS A 9 10.885 1.533 4.791 1.00 1.00 O ATOM 110 CB CYS A 9 10.059 -1.262 4.000 1.00 1.00 C ATOM 111 SG CYS A 9 8.719 -0.788 5.123 1.00 1.00 S ATOM 0 H CYS A 9 11.887 -1.987 2.610 1.00 1.00 H new ATOM 0 HA CYS A 9 10.130 0.358 2.522 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.646 -1.998 3.310 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.808 -1.775 4.603 1.00 1.00 H new ATOM 116 N TYR A 10 12.810 1.032 3.784 1.00 1.00 N ATOM 117 CA TYR A 10 13.621 2.055 4.516 1.00 1.00 C ATOM 118 C TYR A 10 13.286 3.495 4.085 1.00 1.00 C ATOM 119 O TYR A 10 13.293 4.395 4.904 1.00 1.00 O ATOM 120 CB TYR A 10 15.108 1.809 4.255 1.00 1.00 C ATOM 121 CG TYR A 10 15.719 0.640 5.060 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.982 -0.164 5.901 1.00 1.00 C ATOM 123 CD2 TYR A 10 17.078 0.404 4.935 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.592 -1.192 6.592 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.685 -0.609 5.624 1.00 1.00 C ATOM 126 CZ TYR A 10 16.945 -1.424 6.460 1.00 1.00 C ATOM 127 OH TYR A 10 17.546 -2.454 7.150 1.00 1.00 O ATOM 0 H TYR A 10 13.347 0.481 3.114 1.00 1.00 H new ATOM 0 HA TYR A 10 13.381 1.953 5.574 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.249 1.613 3.192 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.660 2.720 4.487 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.923 0.010 6.020 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.668 1.031 4.282 1.00 1.00 H new ATOM 0 HE1 TYR A 10 15.003 -1.821 7.243 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.747 -0.773 5.515 1.00 1.00 H new ATOM 0 HH TYR A 10 18.503 -2.475 6.939 1.00 1.00 H new ATOM 137 N ALA A 11 13.009 3.677 2.817 1.00 1.00 N ATOM 138 CA ALA A 11 12.674 5.038 2.296 1.00 1.00 C ATOM 139 C ALA A 11 11.370 5.586 2.913 1.00 1.00 C ATOM 140 O ALA A 11 11.362 6.726 3.332 1.00 1.00 O ATOM 141 CB ALA A 11 12.552 4.958 0.760 1.00 1.00 C ATOM 0 H ALA A 11 13.001 2.936 2.116 1.00 1.00 H new ATOM 0 HA ALA A 11 13.470 5.728 2.577 1.00 1.00 H new ATOM 0 HB1 ALA A 11 12.308 5.943 0.363 1.00 1.00 H new ATOM 0 HB2 ALA A 11 13.498 4.621 0.337 1.00 1.00 H new ATOM 0 HB3 ALA A 11 11.764 4.254 0.494 1.00 1.00 H new ATOM 147 N PRO A 12 10.307 4.801 2.973 1.00 1.00 N ATOM 148 CA PRO A 12 9.020 5.226 3.572 1.00 1.00 C ATOM 149 C PRO A 12 9.279 5.214 5.075 1.00 1.00 C ATOM 150 O PRO A 12 8.911 6.154 5.742 1.00 1.00 O ATOM 151 CB PRO A 12 8.009 4.192 3.092 1.00 1.00 C ATOM 152 CG PRO A 12 8.867 2.926 3.071 1.00 1.00 C ATOM 153 CD PRO A 12 10.208 3.402 2.484 1.00 1.00 C ATOM 0 HA PRO A 12 8.640 6.212 3.302 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.159 4.102 3.769 1.00 1.00 H new ATOM 0 HB3 PRO A 12 7.608 4.434 2.108 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.993 2.511 4.071 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.415 2.147 2.457 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.041 2.792 2.833 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.212 3.353 1.395 1.00 1.00 H new ATOM 161 N CYS A 13 9.889 4.150 5.561 1.00 1.00 N ATOM 162 CA CYS A 13 10.208 4.054 7.048 1.00 1.00 C ATOM 163 C CYS A 13 10.705 5.406 7.589 1.00 1.00 C ATOM 164 O CYS A 13 10.239 5.960 8.568 1.00 1.00 O ATOM 165 CB CYS A 13 11.294 3.012 7.236 1.00 1.00 C ATOM 166 SG CYS A 13 12.278 2.902 8.749 1.00 1.00 S ATOM 0 H CYS A 13 10.181 3.346 5.005 1.00 1.00 H new ATOM 0 HA CYS A 13 9.305 3.777 7.592 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.821 2.039 7.099 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.998 3.142 6.414 1.00 1.00 H new ATOM 171 N ARG A 14 11.685 5.846 6.850 1.00 1.00 N ATOM 172 CA ARG A 14 12.375 7.144 7.118 1.00 1.00 C ATOM 173 C ARG A 14 11.378 8.295 6.929 1.00 1.00 C ATOM 174 O ARG A 14 11.146 9.047 7.854 1.00 1.00 O ATOM 175 CB ARG A 14 13.541 7.259 6.156 1.00 1.00 C ATOM 176 CG ARG A 14 14.324 8.502 6.359 1.00 1.00 C ATOM 177 CD ARG A 14 15.528 8.543 5.405 1.00 1.00 C ATOM 178 NE ARG A 14 16.273 9.812 5.656 1.00 1.00 N ATOM 179 CZ ARG A 14 17.516 9.772 6.053 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.764 9.597 7.321 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.465 9.911 5.171 1.00 1.00 N ATOM 0 H ARG A 14 12.050 5.342 6.042 1.00 1.00 H new ATOM 0 HA ARG A 14 12.749 7.191 8.141 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.196 6.397 6.279 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.167 7.232 5.132 1.00 1.00 H new ATOM 0 HG2 ARG A 14 13.688 9.371 6.189 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.669 8.557 7.392 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.175 7.682 5.571 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.195 8.496 4.368 1.00 1.00 H new ATOM 0 HE ARG A 14 15.811 10.711 5.517 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.994 9.494 7.982 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.728 9.563 7.652 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.231 10.049 4.188 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.442 9.882 5.464 1.00 1.00 H new ATOM 195 N LYS A 15 10.837 8.383 5.732 1.00 1.00 N ATOM 196 CA LYS A 15 9.833 9.439 5.355 1.00 1.00 C ATOM 197 C LYS A 15 8.857 9.662 6.529 1.00 1.00 C ATOM 198 O LYS A 15 8.524 10.774 6.889 1.00 1.00 O ATOM 199 CB LYS A 15 9.069 8.955 4.090 1.00 1.00 C ATOM 200 CG LYS A 15 8.434 10.089 3.229 1.00 1.00 C ATOM 201 CD LYS A 15 7.404 10.962 3.996 1.00 1.00 C ATOM 202 CE LYS A 15 8.049 12.295 4.444 1.00 1.00 C ATOM 203 NZ LYS A 15 8.399 13.120 3.250 1.00 1.00 N ATOM 0 H LYS A 15 11.059 7.741 4.972 1.00 1.00 H new ATOM 0 HA LYS A 15 10.330 10.385 5.139 1.00 1.00 H new ATOM 0 HB2 LYS A 15 9.757 8.386 3.464 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.280 8.270 4.401 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.229 10.732 2.850 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.944 9.643 2.363 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.543 11.164 3.358 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.035 10.419 4.866 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.360 12.844 5.086 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.944 12.095 5.033 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.358 14.128 3.501 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.360 12.881 2.932 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.723 12.926 2.484 1.00 1.00 H new ATOM 217 N GLN A 16 8.445 8.555 7.091 1.00 1.00 N ATOM 218 CA GLN A 16 7.501 8.557 8.238 1.00 1.00 C ATOM 219 C GLN A 16 8.195 9.095 9.486 1.00 1.00 C ATOM 220 O GLN A 16 7.869 10.168 9.956 1.00 1.00 O ATOM 221 CB GLN A 16 7.025 7.118 8.488 1.00 1.00 C ATOM 222 CG GLN A 16 6.063 6.619 7.398 1.00 1.00 C ATOM 223 CD GLN A 16 4.660 7.153 7.707 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.334 8.295 7.446 1.00 1.00 O ATOM 225 NE2 GLN A 16 3.810 6.344 8.277 1.00 1.00 N ATOM 0 H GLN A 16 8.735 7.625 6.790 1.00 1.00 H new ATOM 0 HA GLN A 16 6.648 9.197 8.010 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.890 6.456 8.536 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.529 7.066 9.457 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.391 6.962 6.417 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.056 5.529 7.369 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.085 5.386 8.495 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.870 6.669 8.504 1.00 1.00 H new ATOM 234 N THR A 17 9.134 8.326 9.980 1.00 1.00 N ATOM 235 CA THR A 17 9.881 8.733 11.195 1.00 1.00 C ATOM 236 C THR A 17 11.336 8.256 11.208 1.00 1.00 C ATOM 237 O THR A 17 12.215 8.993 11.617 1.00 1.00 O ATOM 238 CB THR A 17 9.098 8.186 12.429 1.00 1.00 C ATOM 239 OG1 THR A 17 9.841 8.577 13.579 1.00 1.00 O ATOM 240 CG2 THR A 17 9.069 6.642 12.488 1.00 1.00 C ATOM 0 H THR A 17 9.412 7.428 9.585 1.00 1.00 H new ATOM 0 HA THR A 17 9.945 9.821 11.218 1.00 1.00 H new ATOM 0 HB THR A 17 8.078 8.566 12.373 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.387 8.257 14.386 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.511 6.322 13.368 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.588 6.253 11.591 1.00 1.00 H new ATOM 0 HG23 THR A 17 10.089 6.261 12.547 1.00 1.00 H new ATOM 248 N GLY A 18 11.542 7.044 10.762 1.00 1.00 N ATOM 249 CA GLY A 18 12.915 6.462 10.736 1.00 1.00 C ATOM 250 C GLY A 18 12.815 5.322 11.741 1.00 1.00 C ATOM 251 O GLY A 18 13.311 5.403 12.850 1.00 1.00 O ATOM 0 H GLY A 18 10.809 6.427 10.411 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.184 6.103 9.742 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.670 7.193 11.026 1.00 1.00 H new ATOM 255 N CYS A 19 12.155 4.286 11.292 1.00 1.00 N ATOM 256 CA CYS A 19 11.943 3.072 12.132 1.00 1.00 C ATOM 257 C CYS A 19 13.284 2.330 12.346 1.00 1.00 C ATOM 258 O CYS A 19 14.131 2.366 11.472 1.00 1.00 O ATOM 259 CB CYS A 19 10.942 2.169 11.396 1.00 1.00 C ATOM 260 SG CYS A 19 11.536 1.393 9.870 1.00 1.00 S ATOM 0 H CYS A 19 11.746 4.231 10.359 1.00 1.00 H new ATOM 0 HA CYS A 19 11.556 3.347 13.113 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.624 1.382 12.079 1.00 1.00 H new ATOM 0 HB3 CYS A 19 10.058 2.760 11.158 1.00 1.00 H new ATOM 265 N PRO A 20 13.454 1.681 13.485 1.00 1.00 N ATOM 266 CA PRO A 20 14.681 0.890 13.795 1.00 1.00 C ATOM 267 C PRO A 20 14.912 -0.154 12.712 1.00 1.00 C ATOM 268 O PRO A 20 15.922 -0.156 12.033 1.00 1.00 O ATOM 269 CB PRO A 20 14.405 0.312 15.200 1.00 1.00 C ATOM 270 CG PRO A 20 12.852 0.294 15.281 1.00 1.00 C ATOM 271 CD PRO A 20 12.470 1.616 14.604 1.00 1.00 C ATOM 0 HA PRO A 20 15.605 1.467 13.805 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.825 -0.687 15.313 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.841 0.932 15.983 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.428 -0.565 14.761 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.500 0.249 16.312 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.441 1.609 14.244 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.565 2.465 15.281 1.00 1.00 H new ATOM 279 N ASN A 21 13.939 -1.019 12.605 1.00 1.00 N ATOM 280 CA ASN A 21 13.936 -2.128 11.627 1.00 1.00 C ATOM 281 C ASN A 21 12.643 -1.984 10.822 1.00 1.00 C ATOM 282 O ASN A 21 11.734 -1.308 11.261 1.00 1.00 O ATOM 283 CB ASN A 21 13.979 -3.467 12.395 1.00 1.00 C ATOM 284 CG ASN A 21 12.756 -3.594 13.322 1.00 1.00 C ATOM 285 OD1 ASN A 21 11.637 -3.770 12.881 1.00 1.00 O ATOM 286 ND2 ASN A 21 12.926 -3.507 14.612 1.00 1.00 N ATOM 0 H ASN A 21 13.105 -0.992 13.192 1.00 1.00 H new ATOM 0 HA ASN A 21 14.797 -2.104 10.959 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.996 -4.298 11.690 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.896 -3.528 12.982 1.00 1.00 H new ATOM 0 HD21 ASN A 21 12.125 -3.587 15.238 1.00 1.00 H new ATOM 0 HD22 ASN A 21 13.860 -3.359 14.995 1.00 1.00 H new ATOM 293 N ALA A 22 12.582 -2.615 9.676 1.00 1.00 N ATOM 294 CA ALA A 22 11.346 -2.519 8.845 1.00 1.00 C ATOM 295 C ALA A 22 10.913 -3.901 8.364 1.00 1.00 C ATOM 296 O ALA A 22 11.680 -4.844 8.384 1.00 1.00 O ATOM 297 CB ALA A 22 11.629 -1.609 7.639 1.00 1.00 C ATOM 0 H ALA A 22 13.329 -3.188 9.283 1.00 1.00 H new ATOM 0 HA ALA A 22 10.539 -2.100 9.446 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.733 -1.531 7.024 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.915 -0.618 7.990 1.00 1.00 H new ATOM 0 HB3 ALA A 22 12.440 -2.032 7.046 1.00 1.00 H new ATOM 303 N LYS A 23 9.677 -3.972 7.950 1.00 1.00 N ATOM 304 CA LYS A 23 9.107 -5.248 7.440 1.00 1.00 C ATOM 305 C LYS A 23 8.523 -4.890 6.071 1.00 1.00 C ATOM 306 O LYS A 23 8.085 -3.773 5.876 1.00 1.00 O ATOM 307 CB LYS A 23 8.034 -5.725 8.444 1.00 1.00 C ATOM 308 CG LYS A 23 7.459 -7.103 8.041 1.00 1.00 C ATOM 309 CD LYS A 23 8.539 -8.226 8.011 1.00 1.00 C ATOM 310 CE LYS A 23 9.211 -8.425 9.394 1.00 1.00 C ATOM 311 NZ LYS A 23 10.195 -7.347 9.698 1.00 1.00 N ATOM 0 H LYS A 23 9.029 -3.185 7.944 1.00 1.00 H new ATOM 0 HA LYS A 23 9.826 -6.061 7.338 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.469 -5.788 9.441 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.228 -4.993 8.493 1.00 1.00 H new ATOM 0 HG2 LYS A 23 6.672 -7.382 8.742 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.997 -7.024 7.057 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.080 -9.162 7.694 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.300 -7.977 7.271 1.00 1.00 H new ATOM 0 HE2 LYS A 23 8.445 -8.446 10.169 1.00 1.00 H new ATOM 0 HE3 LYS A 23 9.714 -9.392 9.417 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.038 -7.762 10.143 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.469 -6.869 8.816 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 9.765 -6.657 10.347 1.00 1.00 H new ATOM 325 N CYS A 24 8.532 -5.828 5.158 1.00 1.00 N ATOM 326 CA CYS A 24 7.979 -5.540 3.795 1.00 1.00 C ATOM 327 C CYS A 24 7.065 -6.588 3.142 1.00 1.00 C ATOM 328 O CYS A 24 7.156 -7.769 3.416 1.00 1.00 O ATOM 329 CB CYS A 24 9.149 -5.290 2.860 1.00 1.00 C ATOM 330 SG CYS A 24 8.691 -5.267 1.117 1.00 1.00 S ATOM 0 H CYS A 24 8.894 -6.772 5.293 1.00 1.00 H new ATOM 0 HA CYS A 24 7.323 -4.684 3.953 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.611 -4.337 3.118 1.00 1.00 H new ATOM 0 HB3 CYS A 24 9.901 -6.063 3.019 1.00 1.00 H new ATOM 335 N ILE A 25 6.214 -6.067 2.284 1.00 1.00 N ATOM 336 CA ILE A 25 5.225 -6.850 1.498 1.00 1.00 C ATOM 337 C ILE A 25 5.343 -6.324 0.040 1.00 1.00 C ATOM 338 O ILE A 25 5.505 -5.134 -0.180 1.00 1.00 O ATOM 339 CB ILE A 25 3.769 -6.609 2.024 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.674 -6.680 3.582 1.00 1.00 C ATOM 341 CG2 ILE A 25 2.821 -7.649 1.378 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.986 -8.081 4.145 1.00 1.00 C ATOM 0 H ILE A 25 6.172 -5.066 2.094 1.00 1.00 H new ATOM 0 HA ILE A 25 5.422 -7.919 1.575 1.00 1.00 H new ATOM 0 HB ILE A 25 3.472 -5.599 1.741 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.367 -5.959 4.015 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.672 -6.385 3.892 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.805 -7.489 1.739 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.843 -7.537 0.294 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.147 -8.654 1.646 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.903 -8.063 5.232 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.277 -8.803 3.739 1.00 1.00 H new ATOM 0 HD13 ILE A 25 4.999 -8.369 3.863 1.00 1.00 H new ATOM 354 N ASN A 26 5.240 -7.215 -0.898 1.00 1.00 N ATOM 355 CA ASN A 26 5.345 -6.794 -2.337 1.00 1.00 C ATOM 356 C ASN A 26 4.128 -5.975 -2.785 1.00 1.00 C ATOM 357 O ASN A 26 4.026 -5.567 -3.926 1.00 1.00 O ATOM 358 CB ASN A 26 5.485 -8.060 -3.196 1.00 1.00 C ATOM 359 CG ASN A 26 6.771 -8.795 -2.792 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.863 -8.277 -2.910 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.683 -10.004 -2.311 1.00 1.00 N ATOM 0 H ASN A 26 5.089 -8.212 -0.744 1.00 1.00 H new ATOM 0 HA ASN A 26 6.217 -6.150 -2.457 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.620 -8.708 -3.056 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.518 -7.797 -4.253 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.527 -10.507 -2.037 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.770 -10.447 -2.208 1.00 1.00 H new ATOM 368 N LYS A 27 3.249 -5.766 -1.845 1.00 1.00 N ATOM 369 CA LYS A 27 2.005 -5.017 -2.009 1.00 1.00 C ATOM 370 C LYS A 27 2.157 -3.691 -1.245 1.00 1.00 C ATOM 371 O LYS A 27 1.751 -2.651 -1.728 1.00 1.00 O ATOM 372 CB LYS A 27 1.000 -5.983 -1.459 1.00 1.00 C ATOM 373 CG LYS A 27 -0.400 -5.541 -1.617 1.00 1.00 C ATOM 374 CD LYS A 27 -0.831 -4.389 -0.666 1.00 1.00 C ATOM 375 CE LYS A 27 -0.571 -4.759 0.798 1.00 1.00 C ATOM 376 NZ LYS A 27 -1.314 -5.996 1.169 1.00 1.00 N ATOM 0 H LYS A 27 3.373 -6.123 -0.897 1.00 1.00 H new ATOM 0 HA LYS A 27 1.717 -4.713 -3.015 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.126 -6.945 -1.955 1.00 1.00 H new ATOM 0 HB3 LYS A 27 1.204 -6.141 -0.400 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.550 -5.218 -2.647 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.057 -6.395 -1.451 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.284 -3.481 -0.918 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -1.890 -4.173 -0.808 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.497 -4.909 0.956 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.877 -3.937 1.446 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.249 -6.145 2.196 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.313 -5.896 0.896 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.900 -6.811 0.674 1.00 1.00 H new ATOM 390 N SER A 28 2.744 -3.785 -0.077 1.00 1.00 N ATOM 391 CA SER A 28 2.958 -2.590 0.779 1.00 1.00 C ATOM 392 C SER A 28 4.174 -2.731 1.697 1.00 1.00 C ATOM 393 O SER A 28 4.737 -3.794 1.843 1.00 1.00 O ATOM 394 CB SER A 28 1.716 -2.344 1.666 1.00 1.00 C ATOM 395 OG SER A 28 0.673 -1.946 0.787 1.00 1.00 O ATOM 0 H SER A 28 3.088 -4.659 0.321 1.00 1.00 H new ATOM 0 HA SER A 28 3.131 -1.754 0.102 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.442 -3.247 2.211 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.915 -1.571 2.409 1.00 1.00 H new ATOM 0 HG SER A 28 -0.143 -1.778 1.303 1.00 1.00 H new ATOM 401 N CYS A 29 4.542 -1.634 2.303 1.00 1.00 N ATOM 402 CA CYS A 29 5.694 -1.611 3.233 1.00 1.00 C ATOM 403 C CYS A 29 5.148 -1.447 4.647 1.00 1.00 C ATOM 404 O CYS A 29 4.103 -0.859 4.853 1.00 1.00 O ATOM 405 CB CYS A 29 6.620 -0.457 2.856 1.00 1.00 C ATOM 406 SG CYS A 29 7.498 0.466 4.133 1.00 1.00 S ATOM 0 H CYS A 29 4.077 -0.734 2.185 1.00 1.00 H new ATOM 0 HA CYS A 29 6.271 -2.534 3.176 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.371 -0.856 2.174 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.026 0.261 2.291 1.00 1.00 H new ATOM 411 N LYS A 30 5.895 -1.982 5.569 1.00 1.00 N ATOM 412 CA LYS A 30 5.521 -1.931 7.013 1.00 1.00 C ATOM 413 C LYS A 30 6.644 -1.258 7.819 1.00 1.00 C ATOM 414 O LYS A 30 7.790 -1.669 7.785 1.00 1.00 O ATOM 415 CB LYS A 30 5.263 -3.394 7.435 1.00 1.00 C ATOM 416 CG LYS A 30 4.866 -3.602 8.924 1.00 1.00 C ATOM 417 CD LYS A 30 3.424 -3.107 9.230 1.00 1.00 C ATOM 418 CE LYS A 30 3.411 -1.649 9.718 1.00 1.00 C ATOM 419 NZ LYS A 30 2.007 -1.207 9.950 1.00 1.00 N ATOM 0 H LYS A 30 6.773 -2.466 5.379 1.00 1.00 H new ATOM 0 HA LYS A 30 4.628 -1.334 7.199 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.471 -3.801 6.806 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.162 -3.976 7.232 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.944 -4.660 9.173 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.572 -3.071 9.563 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.812 -3.195 8.333 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.973 -3.748 9.988 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.987 -1.559 10.639 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.888 -1.004 8.979 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 2.004 -0.221 10.280 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.470 -1.277 9.062 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.566 -1.814 10.670 1.00 1.00 H new ATOM 433 N CYS A 31 6.233 -0.234 8.521 1.00 1.00 N ATOM 434 CA CYS A 31 7.136 0.575 9.385 1.00 1.00 C ATOM 435 C CYS A 31 6.971 0.110 10.830 1.00 1.00 C ATOM 436 O CYS A 31 5.960 -0.455 11.180 1.00 1.00 O ATOM 437 CB CYS A 31 6.700 2.042 9.180 1.00 1.00 C ATOM 438 SG CYS A 31 7.337 3.431 10.154 1.00 1.00 S ATOM 0 H CYS A 31 5.264 0.085 8.528 1.00 1.00 H new ATOM 0 HA CYS A 31 8.192 0.467 9.138 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.910 2.279 8.137 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.617 2.058 9.299 1.00 1.00 H new ATOM 443 N TYR A 32 7.966 0.378 11.632 1.00 1.00 N ATOM 444 CA TYR A 32 7.946 0.000 13.049 1.00 1.00 C ATOM 445 C TYR A 32 7.657 1.292 13.714 1.00 1.00 C ATOM 446 O TYR A 32 6.551 1.513 14.174 1.00 1.00 O ATOM 447 CB TYR A 32 9.332 -0.591 13.305 1.00 1.00 C ATOM 448 CG TYR A 32 9.232 -2.009 13.869 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.634 -3.001 13.111 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.731 -2.327 15.116 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.537 -4.287 13.589 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.634 -3.618 15.592 1.00 1.00 C ATOM 453 CZ TYR A 32 9.038 -4.604 14.833 1.00 1.00 C ATOM 454 OH TYR A 32 8.940 -5.895 15.312 1.00 1.00 O ATOM 0 H TYR A 32 8.815 0.861 11.339 1.00 1.00 H new ATOM 0 HA TYR A 32 7.224 -0.739 13.397 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.902 -0.606 12.376 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.878 0.044 14.003 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.240 -2.763 12.134 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.198 -1.564 15.720 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.067 -5.051 12.987 1.00 1.00 H new ATOM 0 HE2 TYR A 32 10.028 -3.859 16.568 1.00 1.00 H new ATOM 0 HH TYR A 32 9.344 -5.945 16.203 1.00 1.00 H new ATOM 464 N GLY A 33 8.678 2.092 13.739 1.00 1.00 N ATOM 465 CA GLY A 33 8.664 3.424 14.300 1.00 1.00 C ATOM 466 C GLY A 33 7.275 4.067 14.334 1.00 1.00 C ATOM 467 O GLY A 33 6.815 4.583 15.335 1.00 1.00 O ATOM 0 H GLY A 33 9.586 1.831 13.355 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.061 3.385 15.315 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.334 4.059 13.720 1.00 1.00 H new ATOM 471 N CYS A 34 6.680 3.981 13.167 1.00 1.00 N ATOM 472 CA CYS A 34 5.335 4.510 12.882 1.00 1.00 C ATOM 473 C CYS A 34 4.369 3.343 12.636 1.00 1.00 C ATOM 474 O CYS A 34 3.291 3.277 13.194 1.00 1.00 O ATOM 475 CB CYS A 34 5.446 5.409 11.651 1.00 1.00 C ATOM 476 SG CYS A 34 5.793 4.726 10.011 1.00 1.00 S ATOM 0 H CYS A 34 7.115 3.534 12.360 1.00 1.00 H new ATOM 0 HA CYS A 34 4.948 5.087 13.721 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.508 5.958 11.574 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.227 6.140 11.862 1.00 1.00 H new