USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -1:sc= 1.21 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 133:sc= -0.135 (180deg=-0.605) USER MOD Single : A 11 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.011) USER MOD Single : A 14 LYS NZ :NH3+ 175:sc=-0.000923 (180deg=-0.0491) USER MOD Single : A 15 HIS : no HD1:sc= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= -0.0092 (180deg=-0.187) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 23 HIS : no HD1:sc= -0.03 X(o=-0.03,f=-0.35) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.851 -6.480 -8.227 1.00 0.00 N ATOM 2 CA GLY A 1 13.638 -5.302 -7.350 1.00 0.00 C ATOM 3 C GLY A 1 13.167 -5.693 -5.966 1.00 0.00 C ATOM 4 O GLY A 1 13.825 -6.488 -5.287 1.00 0.00 O ATOM 0 H1 GLY A 1 14.173 -6.162 -9.163 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.571 -7.101 -7.806 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.958 -7.004 -8.327 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.568 -4.739 -7.269 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.903 -4.639 -7.808 1.00 0.00 H new ATOM 10 N TRP A 2 12.032 -5.124 -5.546 1.00 0.00 N ATOM 11 CA TRP A 2 11.436 -5.381 -4.227 1.00 0.00 C ATOM 12 C TRP A 2 12.226 -4.713 -3.097 1.00 0.00 C ATOM 13 O TRP A 2 11.642 -4.243 -2.119 1.00 0.00 O ATOM 14 CB TRP A 2 11.300 -6.883 -3.953 1.00 0.00 C ATOM 15 CG TRP A 2 10.197 -7.543 -4.726 1.00 0.00 C ATOM 16 CD1 TRP A 2 10.223 -7.928 -6.038 1.00 0.00 C ATOM 17 CD2 TRP A 2 8.901 -7.902 -4.229 1.00 0.00 C ATOM 18 NE1 TRP A 2 9.021 -8.499 -6.383 1.00 0.00 N ATOM 19 CE2 TRP A 2 8.196 -8.495 -5.291 1.00 0.00 C ATOM 20 CE3 TRP A 2 8.268 -7.783 -2.987 1.00 0.00 C ATOM 21 CZ2 TRP A 2 6.891 -8.960 -5.154 1.00 0.00 C ATOM 22 CZ3 TRP A 2 6.973 -8.247 -2.853 1.00 0.00 C ATOM 23 CH2 TRP A 2 6.297 -8.830 -3.931 1.00 0.00 C ATOM 0 H TRP A 2 11.496 -4.468 -6.114 1.00 0.00 H new ATOM 0 HA TRP A 2 10.440 -4.939 -4.250 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.243 -7.373 -4.194 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.125 -7.034 -2.888 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.063 -7.802 -6.704 1.00 0.00 H new ATOM 0 HE1 TRP A 2 8.782 -8.866 -7.304 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.782 -7.337 -2.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.367 -9.408 -5.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.474 -8.158 -1.899 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.286 -9.184 -3.793 1.00 0.00 H new ATOM 34 N GLY A 3 13.546 -4.677 -3.224 1.00 0.00 N ATOM 35 CA GLY A 3 14.371 -4.057 -2.210 1.00 0.00 C ATOM 36 C GLY A 3 14.124 -2.573 -2.113 1.00 0.00 C ATOM 37 O GLY A 3 14.157 -1.869 -3.123 1.00 0.00 O ATOM 0 H GLY A 3 14.060 -5.068 -4.014 1.00 0.00 H new ATOM 0 HA2 GLY A 3 14.170 -4.522 -1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.422 -4.236 -2.438 1.00 0.00 H new ATOM 41 N SER A 4 13.838 -2.124 -0.890 1.00 0.00 N ATOM 42 CA SER A 4 13.461 -0.740 -0.582 1.00 0.00 C ATOM 43 C SER A 4 12.208 -0.321 -1.356 1.00 0.00 C ATOM 44 O SER A 4 11.860 0.858 -1.412 1.00 0.00 O ATOM 45 CB SER A 4 14.626 0.243 -0.814 1.00 0.00 C ATOM 46 OG SER A 4 14.979 0.358 -2.180 1.00 0.00 O ATOM 0 H SER A 4 13.862 -2.725 -0.066 1.00 0.00 H new ATOM 0 HA SER A 4 13.223 -0.701 0.481 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.349 1.225 -0.430 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.495 -0.088 -0.245 1.00 0.00 H new ATOM 0 HG SER A 4 14.416 -0.240 -2.715 1.00 0.00 H new ATOM 52 N PHE A 5 11.518 -1.300 -1.931 1.00 0.00 N ATOM 53 CA PHE A 5 10.284 -1.041 -2.664 1.00 0.00 C ATOM 54 C PHE A 5 9.229 -2.073 -2.298 1.00 0.00 C ATOM 55 O PHE A 5 8.336 -2.383 -3.089 1.00 0.00 O ATOM 56 CB PHE A 5 10.535 -1.044 -4.176 1.00 0.00 C ATOM 57 CG PHE A 5 11.197 0.210 -4.682 1.00 0.00 C ATOM 58 CD1 PHE A 5 10.433 1.291 -5.095 1.00 0.00 C ATOM 59 CD2 PHE A 5 12.578 0.310 -4.743 1.00 0.00 C ATOM 60 CE1 PHE A 5 11.034 2.445 -5.557 1.00 0.00 C ATOM 61 CE2 PHE A 5 13.185 1.462 -5.205 1.00 0.00 C ATOM 62 CZ PHE A 5 12.412 2.531 -5.613 1.00 0.00 C ATOM 0 H PHE A 5 11.793 -2.282 -1.904 1.00 0.00 H new ATOM 0 HA PHE A 5 9.920 -0.052 -2.384 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.158 -1.901 -4.430 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.585 -1.177 -4.693 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.355 1.230 -5.055 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.187 -0.523 -4.425 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.427 3.280 -5.875 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.262 1.526 -5.247 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.884 3.433 -5.975 1.00 0.00 H new ATOM 72 N PHE A 6 9.359 -2.609 -1.092 1.00 0.00 N ATOM 73 CA PHE A 6 8.391 -3.555 -0.554 1.00 0.00 C ATOM 74 C PHE A 6 7.537 -2.881 0.510 1.00 0.00 C ATOM 75 O PHE A 6 6.310 -2.950 0.476 1.00 0.00 O ATOM 76 CB PHE A 6 9.112 -4.776 0.033 1.00 0.00 C ATOM 77 CG PHE A 6 8.224 -5.682 0.843 1.00 0.00 C ATOM 78 CD1 PHE A 6 7.256 -6.459 0.228 1.00 0.00 C ATOM 79 CD2 PHE A 6 8.357 -5.753 2.222 1.00 0.00 C ATOM 80 CE1 PHE A 6 6.438 -7.290 0.973 1.00 0.00 C ATOM 81 CE2 PHE A 6 7.543 -6.582 2.970 1.00 0.00 C ATOM 82 CZ PHE A 6 6.582 -7.351 2.345 1.00 0.00 C ATOM 0 H PHE A 6 10.134 -2.402 -0.462 1.00 0.00 H new ATOM 0 HA PHE A 6 7.741 -3.892 -1.362 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.553 -5.350 -0.781 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.933 -4.432 0.662 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.138 -6.416 -0.845 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.106 -5.153 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.687 -7.891 0.482 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.659 -6.628 4.043 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.944 -7.999 2.928 1.00 0.00 H new ATOM 92 N LYS A 7 8.195 -2.203 1.442 1.00 0.00 N ATOM 93 CA LYS A 7 7.509 -1.550 2.541 1.00 0.00 C ATOM 94 C LYS A 7 6.660 -0.384 2.035 1.00 0.00 C ATOM 95 O LYS A 7 5.580 -0.109 2.562 1.00 0.00 O ATOM 96 CB LYS A 7 8.540 -1.070 3.562 1.00 0.00 C ATOM 97 CG LYS A 7 7.931 -0.511 4.834 1.00 0.00 C ATOM 98 CD LYS A 7 7.161 -1.565 5.621 1.00 0.00 C ATOM 99 CE LYS A 7 8.002 -2.808 5.848 1.00 0.00 C ATOM 100 NZ LYS A 7 9.192 -2.551 6.706 1.00 0.00 N ATOM 0 H LYS A 7 9.209 -2.093 1.455 1.00 0.00 H new ATOM 0 HA LYS A 7 6.836 -2.262 3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.196 -1.901 3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.163 -0.303 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.721 -0.098 5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.262 0.312 4.582 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.853 -1.152 6.581 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.252 -1.832 5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.386 -3.579 6.311 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.331 -3.199 4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.729 -3.433 6.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.798 -1.836 6.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.881 -2.204 7.636 1.00 0.00 H new ATOM 114 N LYS A 8 7.142 0.293 1.000 1.00 0.00 N ATOM 115 CA LYS A 8 6.410 1.398 0.403 1.00 0.00 C ATOM 116 C LYS A 8 5.548 0.930 -0.768 1.00 0.00 C ATOM 117 O LYS A 8 4.939 1.741 -1.460 1.00 0.00 O ATOM 118 CB LYS A 8 7.373 2.492 -0.069 1.00 0.00 C ATOM 119 CG LYS A 8 8.049 3.255 1.060 1.00 0.00 C ATOM 120 CD LYS A 8 9.235 2.509 1.649 1.00 0.00 C ATOM 121 CE LYS A 8 10.442 2.554 0.725 1.00 0.00 C ATOM 122 NZ LYS A 8 10.886 3.947 0.443 1.00 0.00 N ATOM 0 H LYS A 8 8.039 0.094 0.557 1.00 0.00 H new ATOM 0 HA LYS A 8 5.753 1.806 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.140 2.039 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.826 3.198 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.383 4.224 0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.321 3.450 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.498 2.946 2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.957 1.472 1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.263 1.998 1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.197 2.056 -0.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.917 4.013 0.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.630 4.202 -0.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.421 4.600 1.105 1.00 0.00 H new ATOM 136 N ALA A 9 5.486 -0.378 -0.980 1.00 0.00 N ATOM 137 CA ALA A 9 4.732 -0.922 -2.105 1.00 0.00 C ATOM 138 C ALA A 9 3.234 -0.802 -1.867 1.00 0.00 C ATOM 139 O ALA A 9 2.458 -0.623 -2.804 1.00 0.00 O ATOM 140 CB ALA A 9 5.106 -2.374 -2.358 1.00 0.00 C ATOM 0 H ALA A 9 5.943 -1.077 -0.395 1.00 0.00 H new ATOM 0 HA ALA A 9 4.990 -0.338 -2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.531 -2.756 -3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.170 -2.441 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.886 -2.966 -1.470 1.00 0.00 H new ATOM 146 N ALA A 10 2.830 -0.879 -0.604 1.00 0.00 N ATOM 147 CA ALA A 10 1.420 -0.815 -0.246 1.00 0.00 C ATOM 148 C ALA A 10 0.992 0.613 0.089 1.00 0.00 C ATOM 149 O ALA A 10 -0.028 0.834 0.745 1.00 0.00 O ATOM 150 CB ALA A 10 1.136 -1.744 0.926 1.00 0.00 C ATOM 0 H ALA A 10 3.461 -0.986 0.190 1.00 0.00 H new ATOM 0 HA ALA A 10 0.838 -1.140 -1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.079 -1.689 1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.389 -2.767 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.737 -1.442 1.784 1.00 0.00 H new ATOM 156 N HIS A 11 1.776 1.579 -0.372 1.00 0.00 N ATOM 157 CA HIS A 11 1.493 2.987 -0.111 1.00 0.00 C ATOM 158 C HIS A 11 0.332 3.468 -0.974 1.00 0.00 C ATOM 159 O HIS A 11 -0.549 4.188 -0.508 1.00 0.00 O ATOM 160 CB HIS A 11 2.724 3.837 -0.395 1.00 0.00 C ATOM 161 CG HIS A 11 2.823 5.014 0.515 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.996 5.689 0.737 1.00 0.00 N ATOM 163 CD2 HIS A 11 1.890 5.614 1.294 1.00 0.00 C ATOM 164 CE1 HIS A 11 3.785 6.647 1.617 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.515 6.625 1.968 1.00 0.00 N ATOM 0 H HIS A 11 2.614 1.414 -0.929 1.00 0.00 H new ATOM 0 HA HIS A 11 1.221 3.089 0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.619 3.223 -0.290 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.694 4.182 -1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.847 5.343 1.368 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.529 7.336 1.989 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.072 7.258 2.633 1.00 0.00 H new ATOM 174 N VAL A 12 0.339 3.048 -2.232 1.00 0.00 N ATOM 175 CA VAL A 12 -0.655 3.496 -3.201 1.00 0.00 C ATOM 176 C VAL A 12 -2.022 2.885 -2.910 1.00 0.00 C ATOM 177 O VAL A 12 -3.046 3.565 -2.994 1.00 0.00 O ATOM 178 CB VAL A 12 -0.226 3.148 -4.644 1.00 0.00 C ATOM 179 CG1 VAL A 12 -1.235 3.673 -5.654 1.00 0.00 C ATOM 180 CG2 VAL A 12 1.163 3.695 -4.938 1.00 0.00 C ATOM 0 H VAL A 12 1.026 2.394 -2.608 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.728 4.580 -3.109 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.193 2.062 -4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.909 3.415 -6.662 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.210 3.224 -5.461 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.310 4.757 -5.564 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.446 3.439 -5.959 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.159 4.779 -4.823 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.880 3.259 -4.242 1.00 0.00 H new ATOM 190 N GLY A 13 -2.027 1.605 -2.552 1.00 0.00 N ATOM 191 CA GLY A 13 -3.266 0.910 -2.253 1.00 0.00 C ATOM 192 C GLY A 13 -4.071 1.583 -1.158 1.00 0.00 C ATOM 193 O GLY A 13 -5.278 1.782 -1.303 1.00 0.00 O ATOM 0 H GLY A 13 -1.188 1.032 -2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.871 0.851 -3.158 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.040 -0.113 -1.954 1.00 0.00 H new ATOM 197 N LYS A 14 -3.405 1.950 -0.069 1.00 0.00 N ATOM 198 CA LYS A 14 -4.076 2.597 1.046 1.00 0.00 C ATOM 199 C LYS A 14 -4.420 4.049 0.719 1.00 0.00 C ATOM 200 O LYS A 14 -5.298 4.639 1.349 1.00 0.00 O ATOM 201 CB LYS A 14 -3.214 2.493 2.310 1.00 0.00 C ATOM 202 CG LYS A 14 -1.895 3.271 2.280 1.00 0.00 C ATOM 203 CD LYS A 14 -2.085 4.754 2.590 1.00 0.00 C ATOM 204 CE LYS A 14 -2.755 4.974 3.941 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.953 4.421 5.064 1.00 0.00 N ATOM 0 H LYS A 14 -2.403 1.810 0.063 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.018 2.081 1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.802 2.843 3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.990 1.441 2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.204 2.837 3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.436 3.164 1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.116 5.253 2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.688 5.214 1.807 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.909 6.042 4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.740 4.507 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.405 4.668 5.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.899 3.386 4.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.994 4.822 5.036 1.00 0.00 H new ATOM 219 N HIS A 15 -3.726 4.619 -0.264 1.00 0.00 N ATOM 220 CA HIS A 15 -3.991 5.990 -0.688 1.00 0.00 C ATOM 221 C HIS A 15 -5.358 6.071 -1.347 1.00 0.00 C ATOM 222 O HIS A 15 -6.011 7.113 -1.329 1.00 0.00 O ATOM 223 CB HIS A 15 -2.920 6.476 -1.664 1.00 0.00 C ATOM 224 CG HIS A 15 -3.015 7.938 -1.984 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.710 8.460 -3.222 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.380 8.991 -1.218 1.00 0.00 C ATOM 227 CE1 HIS A 15 -2.884 9.767 -3.202 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.289 10.116 -2.000 1.00 0.00 N ATOM 0 H HIS A 15 -2.979 4.154 -0.780 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.972 6.631 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.936 6.268 -1.243 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.998 5.905 -2.589 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.686 8.954 -0.183 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.721 10.438 -4.033 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.501 11.067 -1.698 1.00 0.00 H new ATOM 237 N VAL A 16 -5.775 4.964 -1.946 1.00 0.00 N ATOM 238 CA VAL A 16 -7.102 4.869 -2.519 1.00 0.00 C ATOM 239 C VAL A 16 -8.139 4.982 -1.426 1.00 0.00 C ATOM 240 O VAL A 16 -9.018 5.842 -1.486 1.00 0.00 O ATOM 241 CB VAL A 16 -7.303 3.549 -3.294 1.00 0.00 C ATOM 242 CG1 VAL A 16 -8.677 3.508 -3.949 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.210 3.366 -4.336 1.00 0.00 C ATOM 0 H VAL A 16 -5.210 4.121 -2.046 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.216 5.690 -3.227 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.241 2.727 -2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.795 2.568 -4.489 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.448 3.585 -3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.773 4.341 -4.645 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.370 2.430 -4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.237 4.196 -5.042 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.238 3.341 -3.843 1.00 0.00 H new ATOM 253 N GLY A 17 -8.010 4.133 -0.412 1.00 0.00 N ATOM 254 CA GLY A 17 -8.964 4.119 0.682 1.00 0.00 C ATOM 255 C GLY A 17 -10.311 3.562 0.271 1.00 0.00 C ATOM 256 O GLY A 17 -10.925 2.792 1.012 1.00 0.00 O ATOM 0 H GLY A 17 -7.257 3.450 -0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.563 3.523 1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.094 5.133 1.059 1.00 0.00 H new ATOM 260 N LYS A 18 -10.754 3.931 -0.925 1.00 0.00 N ATOM 261 CA LYS A 18 -12.062 3.531 -1.425 1.00 0.00 C ATOM 262 C LYS A 18 -12.122 2.021 -1.627 1.00 0.00 C ATOM 263 O LYS A 18 -13.134 1.380 -1.342 1.00 0.00 O ATOM 264 CB LYS A 18 -12.361 4.246 -2.748 1.00 0.00 C ATOM 265 CG LYS A 18 -12.167 5.754 -2.698 1.00 0.00 C ATOM 266 CD LYS A 18 -13.011 6.399 -1.613 1.00 0.00 C ATOM 267 CE LYS A 18 -12.836 7.910 -1.593 1.00 0.00 C ATOM 268 NZ LYS A 18 -13.336 8.543 -2.843 1.00 0.00 N ATOM 0 H LYS A 18 -10.220 4.512 -1.571 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.813 3.813 -0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.717 3.833 -3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.389 4.032 -3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.115 5.979 -2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.427 6.186 -3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.061 6.156 -1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.734 5.987 -0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.368 8.326 -0.737 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.781 8.152 -1.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.405 9.572 -2.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.678 8.340 -3.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.275 8.161 -3.074 1.00 0.00 H new ATOM 282 N ALA A 19 -11.022 1.450 -2.095 1.00 0.00 N ATOM 283 CA ALA A 19 -10.974 0.024 -2.393 1.00 0.00 C ATOM 284 C ALA A 19 -10.491 -0.780 -1.189 1.00 0.00 C ATOM 285 O ALA A 19 -9.858 -1.826 -1.345 1.00 0.00 O ATOM 286 CB ALA A 19 -10.084 -0.231 -3.599 1.00 0.00 C ATOM 0 H ALA A 19 -10.152 1.950 -2.277 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.986 -0.307 -2.626 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.056 -1.300 -3.811 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.482 0.301 -4.464 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.075 0.123 -3.388 1.00 0.00 H new ATOM 292 N ALA A 20 -10.781 -0.288 0.008 1.00 0.00 N ATOM 293 CA ALA A 20 -10.410 -0.992 1.230 1.00 0.00 C ATOM 294 C ALA A 20 -11.631 -1.336 2.061 1.00 0.00 C ATOM 295 O ALA A 20 -11.604 -2.287 2.843 1.00 0.00 O ATOM 296 CB ALA A 20 -9.448 -0.161 2.052 1.00 0.00 C ATOM 0 H ALA A 20 -11.271 0.594 0.160 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.920 -1.921 0.938 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.183 -0.703 2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.547 0.035 1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.920 0.784 2.319 1.00 0.00 H new ATOM 302 N LEU A 21 -12.712 -0.578 1.870 1.00 0.00 N ATOM 303 CA LEU A 21 -13.940 -0.778 2.637 1.00 0.00 C ATOM 304 C LEU A 21 -14.532 -2.156 2.368 1.00 0.00 C ATOM 305 O LEU A 21 -15.433 -2.609 3.075 1.00 0.00 O ATOM 306 CB LEU A 21 -14.961 0.331 2.327 1.00 0.00 C ATOM 307 CG LEU A 21 -15.345 0.518 0.848 1.00 0.00 C ATOM 308 CD1 LEU A 21 -16.395 -0.497 0.412 1.00 0.00 C ATOM 309 CD2 LEU A 21 -15.840 1.936 0.606 1.00 0.00 C ATOM 0 H LEU A 21 -12.761 0.180 1.190 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.691 -0.723 3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -15.870 0.125 2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.562 1.275 2.698 1.00 0.00 H new ATOM 0 HG LEU A 21 -14.452 0.349 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -16.643 -0.336 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -16.002 -1.505 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -17.292 -0.376 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -16.108 2.054 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -16.715 2.127 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -15.052 2.645 0.861 1.00 0.00 H new ATOM 321 N THR A 22 -13.996 -2.817 1.354 1.00 0.00 N ATOM 322 CA THR A 22 -14.424 -4.149 0.974 1.00 0.00 C ATOM 323 C THR A 22 -14.152 -5.147 2.105 1.00 0.00 C ATOM 324 O THR A 22 -14.903 -6.103 2.301 1.00 0.00 O ATOM 325 CB THR A 22 -13.692 -4.588 -0.305 1.00 0.00 C ATOM 326 OG1 THR A 22 -13.638 -3.484 -1.222 1.00 0.00 O ATOM 327 CG2 THR A 22 -14.400 -5.760 -0.963 1.00 0.00 C ATOM 0 H THR A 22 -13.249 -2.441 0.771 1.00 0.00 H new ATOM 0 HA THR A 22 -15.497 -4.129 0.784 1.00 0.00 H new ATOM 0 HB THR A 22 -12.683 -4.903 -0.038 1.00 0.00 H new ATOM 0 HG1 THR A 22 -13.171 -3.759 -2.038 1.00 0.00 H new ATOM 0 HG21 THR A 22 -13.862 -6.050 -1.865 1.00 0.00 H new ATOM 0 HG22 THR A 22 -14.430 -6.602 -0.271 1.00 0.00 H new ATOM 0 HG23 THR A 22 -15.417 -5.470 -1.225 1.00 0.00 H new ATOM 335 N HIS A 23 -13.083 -4.904 2.858 1.00 0.00 N ATOM 336 CA HIS A 23 -12.769 -5.719 4.029 1.00 0.00 C ATOM 337 C HIS A 23 -12.492 -4.813 5.226 1.00 0.00 C ATOM 338 O HIS A 23 -11.563 -5.036 6.003 1.00 0.00 O ATOM 339 CB HIS A 23 -11.581 -6.664 3.757 1.00 0.00 C ATOM 340 CG HIS A 23 -10.276 -5.977 3.435 1.00 0.00 C ATOM 341 ND1 HIS A 23 -9.266 -5.812 4.358 1.00 0.00 N ATOM 342 CD2 HIS A 23 -9.820 -5.427 2.285 1.00 0.00 C ATOM 343 CE1 HIS A 23 -8.251 -5.186 3.792 1.00 0.00 C ATOM 344 NE2 HIS A 23 -8.559 -4.942 2.534 1.00 0.00 N ATOM 0 H HIS A 23 -12.420 -4.150 2.679 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.630 -6.348 4.255 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.434 -7.298 4.631 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.842 -7.321 2.927 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.350 -5.378 1.345 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.324 -4.919 4.278 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.960 -4.471 1.857 1.00 0.00 H new ATOM 353 N TYR A 24 -13.323 -3.794 5.369 1.00 0.00 N ATOM 354 CA TYR A 24 -13.110 -2.771 6.381 1.00 0.00 C ATOM 355 C TYR A 24 -14.445 -2.320 6.966 1.00 0.00 C ATOM 356 O TYR A 24 -14.620 -2.292 8.184 1.00 0.00 O ATOM 357 CB TYR A 24 -12.371 -1.591 5.744 1.00 0.00 C ATOM 358 CG TYR A 24 -11.917 -0.518 6.706 1.00 0.00 C ATOM 359 CD1 TYR A 24 -10.908 -0.765 7.629 1.00 0.00 C ATOM 360 CD2 TYR A 24 -12.480 0.752 6.673 1.00 0.00 C ATOM 361 CE1 TYR A 24 -10.475 0.223 8.495 1.00 0.00 C ATOM 362 CE2 TYR A 24 -12.052 1.745 7.531 1.00 0.00 C ATOM 363 CZ TYR A 24 -11.050 1.475 8.441 1.00 0.00 C ATOM 364 OH TYR A 24 -10.613 2.466 9.294 1.00 0.00 O ATOM 0 H TYR A 24 -14.154 -3.652 4.795 1.00 0.00 H new ATOM 0 HA TYR A 24 -12.508 -3.176 7.194 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.499 -1.973 5.214 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.023 -1.135 4.998 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.454 -1.744 7.671 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.266 0.966 5.964 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.692 0.015 9.209 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.499 2.728 7.490 1.00 0.00 H new ATOM 0 HH TYR A 24 -11.120 3.288 9.127 1.00 0.00 H new ATOM 374 N LEU A 25 -15.376 -1.972 6.086 1.00 0.00 N ATOM 375 CA LEU A 25 -16.698 -1.540 6.494 1.00 0.00 C ATOM 376 C LEU A 25 -17.637 -2.741 6.578 1.00 0.00 C ATOM 377 O LEU A 25 -18.319 -3.036 5.576 1.00 0.00 O ATOM 378 CB LEU A 25 -17.218 -0.523 5.479 1.00 0.00 C ATOM 379 CG LEU A 25 -18.087 0.594 6.038 1.00 0.00 C ATOM 380 CD1 LEU A 25 -19.361 0.055 6.666 1.00 0.00 C ATOM 381 CD2 LEU A 25 -17.293 1.414 7.036 1.00 0.00 C ATOM 382 OXT LEU A 25 -17.669 -3.404 7.635 1.00 0.00 O ATOM 0 H LEU A 25 -15.233 -1.983 5.076 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.650 -1.076 7.479 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -16.363 -0.073 4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -17.791 -1.057 4.721 1.00 0.00 H new ATOM 0 HG LEU A 25 -18.388 1.237 5.211 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -19.954 0.883 7.053 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -19.938 -0.484 5.914 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -19.106 -0.622 7.482 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -17.921 2.212 7.432 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.962 0.772 7.853 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -16.424 1.848 6.541 1.00 0.00 H new TER 394 LEU A 25