USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 148:sc= -0.0909 (180deg=-1.32) USER MOD Single : A 14 THR OG1 : rot -58:sc= 0.486 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.080 8.784 7.384 1.00 0.00 N ATOM 2 CA GLU A 1 -7.435 9.293 7.023 1.00 0.00 C ATOM 3 C GLU A 1 -8.483 8.231 7.357 1.00 0.00 C ATOM 4 O GLU A 1 -9.482 8.509 7.992 1.00 0.00 O ATOM 5 CB GLU A 1 -7.479 9.605 5.526 1.00 0.00 C ATOM 6 CG GLU A 1 -8.919 9.918 5.112 1.00 0.00 C ATOM 7 CD GLU A 1 -9.453 11.077 5.954 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.828 12.124 5.950 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.483 10.898 6.587 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.366 9.506 7.157 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.048 8.573 8.402 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.880 7.918 6.845 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.647 10.201 7.588 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.832 10.453 5.301 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.102 8.756 4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.956 10.176 4.054 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.547 9.037 5.247 1.00 0.00 H new ATOM 18 N ASN A 2 -8.269 7.015 6.931 1.00 0.00 N ATOM 19 CA ASN A 2 -9.254 5.939 7.225 1.00 0.00 C ATOM 20 C ASN A 2 -8.576 4.572 7.098 1.00 0.00 C ATOM 21 O ASN A 2 -7.657 4.396 6.321 1.00 0.00 O ATOM 22 CB ASN A 2 -10.414 6.025 6.228 1.00 0.00 C ATOM 23 CG ASN A 2 -11.722 6.259 6.987 1.00 0.00 C ATOM 24 OD1 ASN A 2 -12.112 5.456 7.810 1.00 0.00 O ATOM 25 ND2 ASN A 2 -12.419 7.334 6.740 1.00 0.00 N ATOM 0 H ASN A 2 -7.454 6.722 6.392 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.633 6.063 8.240 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -10.241 6.837 5.521 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -10.478 5.105 5.647 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -13.293 7.501 7.239 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -12.090 8.008 6.048 1.00 0.00 H new ATOM 32 N PHE A 3 -9.019 3.607 7.853 1.00 0.00 N ATOM 33 CA PHE A 3 -8.398 2.254 7.774 1.00 0.00 C ATOM 34 C PHE A 3 -9.489 1.205 7.544 1.00 0.00 C ATOM 35 O PHE A 3 -9.656 0.286 8.322 1.00 0.00 O ATOM 36 CB PHE A 3 -7.668 1.951 9.085 1.00 0.00 C ATOM 37 CG PHE A 3 -6.501 2.895 9.240 1.00 0.00 C ATOM 38 CD1 PHE A 3 -5.668 3.163 8.147 1.00 0.00 C ATOM 39 CD2 PHE A 3 -6.252 3.504 10.474 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.587 4.040 8.289 1.00 0.00 C ATOM 41 CE2 PHE A 3 -5.171 4.382 10.618 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.337 4.649 9.524 1.00 0.00 C ATOM 0 H PHE A 3 -9.784 3.695 8.522 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.688 2.227 6.948 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.351 2.059 9.927 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.318 0.919 9.089 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.860 2.693 7.194 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.894 3.297 11.317 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.945 4.247 7.445 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.980 4.853 11.571 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.502 5.325 9.634 1.00 0.00 H new ATOM 52 N SER A 4 -10.235 1.336 6.483 1.00 0.00 N ATOM 53 CA SER A 4 -11.315 0.347 6.205 1.00 0.00 C ATOM 54 C SER A 4 -10.813 -0.686 5.195 1.00 0.00 C ATOM 55 O SER A 4 -11.548 -1.141 4.340 1.00 0.00 O ATOM 56 CB SER A 4 -12.532 1.072 5.629 1.00 0.00 C ATOM 57 OG SER A 4 -12.319 2.476 5.702 1.00 0.00 O ATOM 0 H SER A 4 -10.144 2.085 5.796 1.00 0.00 H new ATOM 0 HA SER A 4 -11.595 -0.156 7.131 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.694 0.770 4.594 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.429 0.799 6.185 1.00 0.00 H new ATOM 0 HG SER A 4 -13.096 2.944 5.332 1.00 0.00 H new ATOM 63 N GLY A 5 -9.567 -1.060 5.283 1.00 0.00 N ATOM 64 CA GLY A 5 -9.020 -2.065 4.327 1.00 0.00 C ATOM 65 C GLY A 5 -9.381 -1.661 2.898 1.00 0.00 C ATOM 66 O GLY A 5 -10.041 -2.391 2.184 1.00 0.00 O ATOM 0 H GLY A 5 -8.903 -0.714 5.975 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.937 -2.133 4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.425 -3.052 4.550 1.00 0.00 H new ATOM 70 N GLY A 6 -8.957 -0.501 2.473 1.00 0.00 N ATOM 71 CA GLY A 6 -9.280 -0.053 1.089 1.00 0.00 C ATOM 72 C GLY A 6 -8.075 -0.304 0.178 1.00 0.00 C ATOM 73 O GLY A 6 -7.761 0.492 -0.684 1.00 0.00 O ATOM 0 H GLY A 6 -8.402 0.154 3.024 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -10.151 -0.591 0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -9.536 1.007 1.088 1.00 0.00 H new ATOM 77 N CYS A 7 -7.398 -1.404 0.364 1.00 0.00 N ATOM 78 CA CYS A 7 -6.216 -1.704 -0.489 1.00 0.00 C ATOM 79 C CYS A 7 -6.197 -3.195 -0.831 1.00 0.00 C ATOM 80 O CYS A 7 -6.639 -4.025 -0.058 1.00 0.00 O ATOM 81 CB CYS A 7 -4.936 -1.335 0.263 1.00 0.00 C ATOM 82 SG CYS A 7 -4.327 0.262 -0.332 1.00 0.00 S ATOM 0 H CYS A 7 -7.613 -2.108 1.070 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.276 -1.122 -1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.132 -1.286 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.178 -2.104 0.113 1.00 0.00 H new ATOM 87 N VAL A 8 -5.687 -3.544 -1.981 1.00 0.00 N ATOM 88 CA VAL A 8 -5.640 -4.981 -2.371 1.00 0.00 C ATOM 89 C VAL A 8 -5.064 -5.804 -1.218 1.00 0.00 C ATOM 90 O VAL A 8 -4.572 -5.268 -0.244 1.00 0.00 O ATOM 91 CB VAL A 8 -4.754 -5.143 -3.607 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.503 -4.643 -4.842 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.470 -4.330 -3.424 1.00 0.00 C ATOM 0 H VAL A 8 -5.301 -2.895 -2.667 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.647 -5.330 -2.597 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.502 -6.195 -3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.871 -4.759 -5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.417 -5.222 -4.973 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.756 -3.591 -4.713 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.838 -4.445 -4.305 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.721 -3.278 -3.293 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.935 -4.688 -2.544 1.00 0.00 H new ATOM 103 N ALA A 9 -5.120 -7.104 -1.319 1.00 0.00 N ATOM 104 CA ALA A 9 -4.577 -7.960 -0.227 1.00 0.00 C ATOM 105 C ALA A 9 -3.050 -7.874 -0.227 1.00 0.00 C ATOM 106 O ALA A 9 -2.433 -7.562 -1.228 1.00 0.00 O ATOM 107 CB ALA A 9 -5.005 -9.410 -0.455 1.00 0.00 C ATOM 0 H ALA A 9 -5.518 -7.610 -2.110 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.962 -7.615 0.732 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.608 -10.036 0.344 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.093 -9.472 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.619 -9.757 -1.414 1.00 0.00 H new ATOM 113 N GLY A 10 -2.431 -8.148 0.890 1.00 0.00 N ATOM 114 CA GLY A 10 -0.946 -8.083 0.954 1.00 0.00 C ATOM 115 C GLY A 10 -0.488 -6.630 0.829 1.00 0.00 C ATOM 116 O GLY A 10 0.685 -6.349 0.688 1.00 0.00 O ATOM 0 H GLY A 10 -2.892 -8.414 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.594 -8.506 1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.511 -8.682 0.153 1.00 0.00 H new ATOM 120 N TYR A 11 -1.404 -5.702 0.882 1.00 0.00 N ATOM 121 CA TYR A 11 -1.014 -4.268 0.766 1.00 0.00 C ATOM 122 C TYR A 11 -1.228 -3.572 2.110 1.00 0.00 C ATOM 123 O TYR A 11 -2.342 -3.281 2.502 1.00 0.00 O ATOM 124 CB TYR A 11 -1.875 -3.590 -0.303 1.00 0.00 C ATOM 125 CG TYR A 11 -1.041 -3.341 -1.537 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.274 -4.378 -2.081 1.00 0.00 C ATOM 127 CD2 TYR A 11 -1.035 -2.075 -2.137 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.501 -4.148 -3.226 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.261 -1.848 -3.281 1.00 0.00 C ATOM 130 CZ TYR A 11 0.507 -2.883 -3.826 1.00 0.00 C ATOM 131 OH TYR A 11 1.270 -2.658 -4.953 1.00 0.00 O ATOM 0 H TYR A 11 -2.402 -5.874 1.000 1.00 0.00 H new ATOM 0 HA TYR A 11 0.037 -4.198 0.484 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.730 -4.219 -0.550 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.271 -2.649 0.077 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.279 -5.354 -1.619 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.627 -1.275 -1.717 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.094 -4.947 -3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.257 -0.872 -3.744 1.00 0.00 H new ATOM 0 HH TYR A 11 1.160 -1.728 -5.242 1.00 0.00 H new ATOM 141 N MET A 12 -0.168 -3.297 2.822 1.00 0.00 N ATOM 142 CA MET A 12 -0.310 -2.619 4.140 1.00 0.00 C ATOM 143 C MET A 12 -1.054 -1.295 3.956 1.00 0.00 C ATOM 144 O MET A 12 -1.206 -0.805 2.855 1.00 0.00 O ATOM 145 CB MET A 12 1.079 -2.343 4.721 1.00 0.00 C ATOM 146 CG MET A 12 1.658 -3.634 5.302 1.00 0.00 C ATOM 147 SD MET A 12 3.349 -3.862 4.694 1.00 0.00 S ATOM 148 CE MET A 12 4.004 -2.267 5.241 1.00 0.00 C ATOM 0 H MET A 12 0.790 -3.513 2.546 1.00 0.00 H new ATOM 0 HA MET A 12 -0.871 -3.260 4.820 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.738 -1.954 3.945 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.015 -1.580 5.497 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.654 -3.589 6.391 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.039 -4.484 5.016 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.057 -2.376 5.500 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.901 -1.537 4.438 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.449 -1.926 6.115 1.00 0.00 H new ATOM 158 N ARG A 13 -1.517 -0.711 5.027 1.00 0.00 N ATOM 159 CA ARG A 13 -2.248 0.582 4.914 1.00 0.00 C ATOM 160 C ARG A 13 -1.456 1.675 5.634 1.00 0.00 C ATOM 161 O ARG A 13 -0.993 1.492 6.744 1.00 0.00 O ATOM 162 CB ARG A 13 -3.631 0.448 5.556 1.00 0.00 C ATOM 163 CG ARG A 13 -4.161 -0.971 5.337 1.00 0.00 C ATOM 164 CD ARG A 13 -5.623 -1.043 5.784 1.00 0.00 C ATOM 165 NE ARG A 13 -5.681 -1.211 7.263 1.00 0.00 N ATOM 166 CZ ARG A 13 -4.997 -2.160 7.839 1.00 0.00 C ATOM 167 NH1 ARG A 13 -5.312 -3.410 7.630 1.00 0.00 N ATOM 168 NH2 ARG A 13 -4.002 -1.859 8.627 1.00 0.00 N ATOM 0 H ARG A 13 -1.421 -1.074 5.975 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.362 0.844 3.862 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.571 0.664 6.623 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.317 1.175 5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.077 -1.244 4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.561 -1.686 5.901 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.150 -0.136 5.489 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.124 -1.877 5.292 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.256 -0.584 7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.093 -3.643 7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.777 -4.153 8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.760 -0.882 8.792 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.466 -2.601 9.078 1.00 0.00 H new ATOM 182 N THR A 14 -1.291 2.812 5.013 1.00 0.00 N ATOM 183 CA THR A 14 -0.525 3.910 5.666 1.00 0.00 C ATOM 184 C THR A 14 -1.467 5.079 5.972 1.00 0.00 C ATOM 185 O THR A 14 -2.494 5.227 5.340 1.00 0.00 O ATOM 186 CB THR A 14 0.586 4.384 4.724 1.00 0.00 C ATOM 187 OG1 THR A 14 0.017 5.151 3.672 1.00 0.00 O ATOM 188 CG2 THR A 14 1.316 3.175 4.139 1.00 0.00 C ATOM 0 H THR A 14 -1.653 3.027 4.084 1.00 0.00 H new ATOM 0 HA THR A 14 -0.086 3.545 6.595 1.00 0.00 H new ATOM 0 HB THR A 14 1.295 4.997 5.280 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.639 4.607 3.189 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.106 3.516 3.469 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.753 2.588 4.947 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.610 2.558 3.583 1.00 0.00 H new ATOM 196 N PRO A 15 -1.085 5.872 6.940 1.00 0.00 N ATOM 197 CA PRO A 15 -1.873 7.043 7.365 1.00 0.00 C ATOM 198 C PRO A 15 -1.672 8.203 6.384 1.00 0.00 C ATOM 199 O PRO A 15 -2.462 9.126 6.328 1.00 0.00 O ATOM 200 CB PRO A 15 -1.295 7.385 8.740 1.00 0.00 C ATOM 201 CG PRO A 15 0.129 6.779 8.776 1.00 0.00 C ATOM 202 CD PRO A 15 0.166 5.678 7.700 1.00 0.00 C ATOM 0 HA PRO A 15 -2.946 6.852 7.396 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.262 8.464 8.890 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.914 6.971 9.536 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.880 7.543 8.575 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.350 6.366 9.760 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.041 5.778 7.058 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.210 4.685 8.148 1.00 0.00 H new ATOM 210 N ASP A 16 -0.621 8.162 5.612 1.00 0.00 N ATOM 211 CA ASP A 16 -0.369 9.261 4.638 1.00 0.00 C ATOM 212 C ASP A 16 -1.477 9.272 3.584 1.00 0.00 C ATOM 213 O ASP A 16 -1.685 10.254 2.897 1.00 0.00 O ATOM 214 CB ASP A 16 0.983 9.038 3.956 1.00 0.00 C ATOM 215 CG ASP A 16 2.046 9.902 4.635 1.00 0.00 C ATOM 216 OD1 ASP A 16 2.309 9.672 5.805 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.581 10.777 3.975 1.00 0.00 O ATOM 0 H ASP A 16 0.074 7.415 5.614 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.358 10.216 5.163 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.263 7.986 4.014 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.915 9.291 2.898 1.00 0.00 H new ATOM 222 N GLY A 17 -2.191 8.188 3.448 1.00 0.00 N ATOM 223 CA GLY A 17 -3.285 8.137 2.438 1.00 0.00 C ATOM 224 C GLY A 17 -2.873 7.233 1.274 1.00 0.00 C ATOM 225 O GLY A 17 -3.608 7.058 0.323 1.00 0.00 O ATOM 0 H GLY A 17 -2.064 7.335 3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.199 7.761 2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.502 9.141 2.072 1.00 0.00 H new ATOM 229 N ARG A 18 -1.704 6.655 1.340 1.00 0.00 N ATOM 230 CA ARG A 18 -1.252 5.765 0.236 1.00 0.00 C ATOM 231 C ARG A 18 -1.214 4.318 0.730 1.00 0.00 C ATOM 232 O ARG A 18 -1.828 3.974 1.720 1.00 0.00 O ATOM 233 CB ARG A 18 0.147 6.187 -0.219 1.00 0.00 C ATOM 234 CG ARG A 18 0.166 6.335 -1.741 1.00 0.00 C ATOM 235 CD ARG A 18 -0.503 7.653 -2.136 1.00 0.00 C ATOM 236 NE ARG A 18 -1.755 7.366 -2.890 1.00 0.00 N ATOM 237 CZ ARG A 18 -2.520 8.348 -3.282 1.00 0.00 C ATOM 238 NH1 ARG A 18 -2.670 9.402 -2.527 1.00 0.00 N ATOM 239 NH2 ARG A 18 -3.139 8.274 -4.431 1.00 0.00 N ATOM 0 H ARG A 18 -1.044 6.761 2.110 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.945 5.844 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.425 7.130 0.252 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.882 5.445 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.193 6.313 -2.106 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.355 5.497 -2.205 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.728 8.240 -1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.175 8.248 -2.748 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.014 6.402 -3.100 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.189 9.459 -1.629 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.268 10.169 -2.835 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.024 7.449 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.737 9.041 -4.738 1.00 0.00 H new ATOM 253 N CYS A 19 -0.494 3.467 0.049 1.00 0.00 N ATOM 254 CA CYS A 19 -0.418 2.043 0.483 1.00 0.00 C ATOM 255 C CYS A 19 0.977 1.489 0.185 1.00 0.00 C ATOM 256 O CYS A 19 1.669 1.964 -0.695 1.00 0.00 O ATOM 257 CB CYS A 19 -1.462 1.224 -0.280 1.00 0.00 C ATOM 258 SG CYS A 19 -2.752 0.672 0.864 1.00 0.00 S ATOM 0 H CYS A 19 0.043 3.696 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.612 1.980 1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.901 1.826 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.989 0.364 -0.754 1.00 0.00 H new ATOM 263 N LYS A 20 1.390 0.485 0.906 1.00 0.00 N ATOM 264 CA LYS A 20 2.737 -0.103 0.661 1.00 0.00 C ATOM 265 C LYS A 20 2.610 -1.628 0.556 1.00 0.00 C ATOM 266 O LYS A 20 1.830 -2.229 1.267 1.00 0.00 O ATOM 267 CB LYS A 20 3.670 0.254 1.821 1.00 0.00 C ATOM 268 CG LYS A 20 4.746 1.226 1.332 1.00 0.00 C ATOM 269 CD LYS A 20 5.325 1.990 2.523 1.00 0.00 C ATOM 270 CE LYS A 20 6.827 2.194 2.318 1.00 0.00 C ATOM 271 NZ LYS A 20 7.434 2.717 3.574 1.00 0.00 N ATOM 0 H LYS A 20 0.854 0.046 1.654 1.00 0.00 H new ATOM 0 HA LYS A 20 3.147 0.295 -0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.101 0.705 2.634 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.134 -0.648 2.219 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.537 0.680 0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.320 1.924 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.827 2.954 2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.145 1.438 3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.298 1.251 2.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.001 2.892 1.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.455 2.856 3.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.992 3.625 3.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.279 2.036 4.344 1.00 0.00 H new ATOM 285 N PRO A 21 3.379 -2.204 -0.333 1.00 0.00 N ATOM 286 CA PRO A 21 3.372 -3.661 -0.559 1.00 0.00 C ATOM 287 C PRO A 21 4.172 -4.378 0.532 1.00 0.00 C ATOM 288 O PRO A 21 4.881 -3.762 1.303 1.00 0.00 O ATOM 289 CB PRO A 21 4.050 -3.816 -1.923 1.00 0.00 C ATOM 290 CG PRO A 21 4.900 -2.540 -2.133 1.00 0.00 C ATOM 291 CD PRO A 21 4.325 -1.465 -1.193 1.00 0.00 C ATOM 0 HA PRO A 21 2.372 -4.093 -0.533 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.676 -4.708 -1.947 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.309 -3.925 -2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.949 -2.732 -1.906 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.854 -2.211 -3.171 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.110 -0.989 -0.605 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.822 -0.675 -1.751 1.00 0.00 H new ATOM 299 N THR A 22 4.062 -5.677 0.602 1.00 0.00 N ATOM 300 CA THR A 22 4.816 -6.436 1.639 1.00 0.00 C ATOM 301 C THR A 22 5.397 -7.708 1.016 1.00 0.00 C ATOM 302 O THR A 22 4.891 -8.793 1.209 1.00 0.00 O ATOM 303 CB THR A 22 3.869 -6.814 2.782 1.00 0.00 C ATOM 304 OG1 THR A 22 4.575 -7.591 3.739 1.00 0.00 O ATOM 305 CG2 THR A 22 2.695 -7.623 2.228 1.00 0.00 C ATOM 0 H THR A 22 3.482 -6.245 -0.015 1.00 0.00 H new ATOM 0 HA THR A 22 5.626 -5.818 2.027 1.00 0.00 H new ATOM 0 HB THR A 22 3.489 -5.909 3.257 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.972 -7.833 4.473 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.022 -7.891 3.042 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.156 -7.025 1.493 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.070 -8.530 1.753 1.00 0.00 H new ATOM 313 N PHE A 23 6.458 -7.578 0.264 1.00 0.00 N ATOM 314 CA PHE A 23 7.068 -8.779 -0.374 1.00 0.00 C ATOM 315 C PHE A 23 8.386 -9.118 0.328 1.00 0.00 C ATOM 316 O PHE A 23 9.453 -8.754 -0.125 1.00 0.00 O ATOM 317 CB PHE A 23 7.338 -8.488 -1.851 1.00 0.00 C ATOM 318 CG PHE A 23 6.419 -9.325 -2.709 1.00 0.00 C ATOM 319 CD1 PHE A 23 6.312 -10.702 -2.481 1.00 0.00 C ATOM 320 CD2 PHE A 23 5.674 -8.725 -3.730 1.00 0.00 C ATOM 321 CE1 PHE A 23 5.460 -11.480 -3.276 1.00 0.00 C ATOM 322 CE2 PHE A 23 4.821 -9.502 -4.525 1.00 0.00 C ATOM 323 CZ PHE A 23 4.715 -10.879 -4.297 1.00 0.00 C ATOM 0 H PHE A 23 6.927 -6.694 0.065 1.00 0.00 H new ATOM 0 HA PHE A 23 6.384 -9.623 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.181 -7.429 -2.058 1.00 0.00 H new ATOM 0 HB3 PHE A 23 8.378 -8.709 -2.091 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.886 -11.165 -1.692 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.756 -7.663 -3.905 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.378 -12.543 -3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.246 -9.039 -5.313 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.058 -11.478 -4.910 1.00 0.00 H new ATOM 333 N TYR A 24 8.322 -9.814 1.430 1.00 0.00 N ATOM 334 CA TYR A 24 9.571 -10.176 2.157 1.00 0.00 C ATOM 335 C TYR A 24 9.371 -11.509 2.882 1.00 0.00 C ATOM 336 O TYR A 24 8.343 -11.750 3.484 1.00 0.00 O ATOM 337 CB TYR A 24 9.903 -9.086 3.178 1.00 0.00 C ATOM 338 CG TYR A 24 11.033 -8.231 2.656 1.00 0.00 C ATOM 339 CD1 TYR A 24 12.361 -8.618 2.869 1.00 0.00 C ATOM 340 CD2 TYR A 24 10.751 -7.049 1.959 1.00 0.00 C ATOM 341 CE1 TYR A 24 13.407 -7.825 2.384 1.00 0.00 C ATOM 342 CE2 TYR A 24 11.797 -6.257 1.476 1.00 0.00 C ATOM 343 CZ TYR A 24 13.126 -6.643 1.688 1.00 0.00 C ATOM 344 OH TYR A 24 14.160 -5.861 1.210 1.00 0.00 O ATOM 0 H TYR A 24 7.458 -10.148 1.858 1.00 0.00 H new ATOM 0 HA TYR A 24 10.391 -10.268 1.445 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.024 -8.470 3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.185 -9.538 4.129 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.578 -9.529 3.408 1.00 0.00 H new ATOM 0 HD2 TYR A 24 9.726 -6.750 1.795 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.432 -8.125 2.547 1.00 0.00 H new ATOM 0 HE2 TYR A 24 11.579 -5.346 0.938 1.00 0.00 H new ATOM 0 HH TYR A 24 13.792 -5.078 0.750 1.00 0.00 H new ATOM 354 N GLN A 25 10.343 -12.378 2.829 1.00 0.00 N ATOM 355 CA GLN A 25 10.205 -13.694 3.514 1.00 0.00 C ATOM 356 C GLN A 25 11.328 -13.853 4.542 1.00 0.00 C ATOM 357 O GLN A 25 12.339 -14.446 4.200 1.00 0.00 O ATOM 358 CB GLN A 25 10.295 -14.819 2.481 1.00 0.00 C ATOM 359 CG GLN A 25 8.965 -14.936 1.735 1.00 0.00 C ATOM 360 CD GLN A 25 9.182 -15.681 0.416 1.00 0.00 C ATOM 361 OE1 GLN A 25 9.374 -15.070 -0.616 1.00 0.00 O ATOM 362 NE2 GLN A 25 9.162 -16.985 0.408 1.00 0.00 N ATOM 363 OXT GLN A 25 11.160 -13.379 5.653 1.00 0.00 O ATOM 0 H GLN A 25 11.227 -12.233 2.341 1.00 0.00 H new ATOM 0 HA GLN A 25 9.240 -13.742 4.019 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.102 -14.617 1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.531 -15.762 2.974 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.237 -15.467 2.349 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.556 -13.944 1.542 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.001 -17.498 1.275 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.308 -17.492 -0.465 1.00 0.00 H new TER 372 GLN A 25