USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 268 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 10 SER OG : rot -33:sc= 0.11 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.0233 X(o=0.087,f=-0.31) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc=-0.00244 K(o=-0.0024,f=-2.3!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0412 X(o=-0.041,f=-0.058) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 70:sc= -1.22! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 59:sc= 0.184 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.807 6.806 -6.650 1.00 0.00 N ATOM 2 CA ASP A 1 -10.917 6.644 -5.171 1.00 0.00 C ATOM 3 C ASP A 1 -9.574 6.191 -4.587 1.00 0.00 C ATOM 4 O ASP A 1 -8.866 5.398 -5.175 1.00 0.00 O ATOM 5 CB ASP A 1 -11.980 5.565 -4.970 1.00 0.00 C ATOM 6 CG ASP A 1 -13.014 6.048 -3.950 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.744 5.932 -2.766 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.054 6.527 -4.370 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.723 7.113 -7.035 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.083 7.520 -6.868 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.538 5.898 -7.080 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.182 7.576 -4.671 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.468 5.339 -5.918 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.515 4.642 -4.623 1.00 0.00 H new ATOM 16 N CYS A 2 -9.219 6.690 -3.434 1.00 0.00 N ATOM 17 CA CYS A 2 -7.923 6.290 -2.811 1.00 0.00 C ATOM 18 C CYS A 2 -8.126 5.052 -1.929 1.00 0.00 C ATOM 19 O CYS A 2 -9.229 4.572 -1.756 1.00 0.00 O ATOM 20 CB CYS A 2 -7.478 7.537 -2.013 1.00 0.00 C ATOM 21 SG CYS A 2 -7.368 7.203 -0.228 1.00 0.00 S ATOM 0 H CYS A 2 -9.770 7.358 -2.895 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.159 6.003 -3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.508 7.874 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.184 8.349 -2.187 1.00 0.00 H new ATOM 26 N VAL A 3 -7.065 4.534 -1.376 1.00 0.00 N ATOM 27 CA VAL A 3 -7.184 3.329 -0.508 1.00 0.00 C ATOM 28 C VAL A 3 -6.359 3.509 0.765 1.00 0.00 C ATOM 29 O VAL A 3 -5.589 4.441 0.890 1.00 0.00 O ATOM 30 CB VAL A 3 -6.636 2.181 -1.354 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.891 0.855 -0.639 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.345 2.172 -2.711 1.00 0.00 C ATOM 0 H VAL A 3 -6.117 4.894 -1.488 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.210 3.145 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.564 2.314 -1.501 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.500 0.035 -1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.392 0.862 0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.963 0.720 -0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.957 1.354 -3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.416 2.036 -2.561 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.167 3.119 -3.221 1.00 0.00 H new ATOM 42 N ARG A 4 -6.519 2.630 1.720 1.00 0.00 N ATOM 43 CA ARG A 4 -5.750 2.763 2.993 1.00 0.00 C ATOM 44 C ARG A 4 -4.696 1.656 3.128 1.00 0.00 C ATOM 45 O ARG A 4 -4.395 0.944 2.191 1.00 0.00 O ATOM 46 CB ARG A 4 -6.799 2.640 4.100 1.00 0.00 C ATOM 47 CG ARG A 4 -7.420 1.241 4.074 1.00 0.00 C ATOM 48 CD ARG A 4 -8.500 1.142 5.155 1.00 0.00 C ATOM 49 NE ARG A 4 -9.650 0.470 4.489 1.00 0.00 N ATOM 50 CZ ARG A 4 -10.852 0.591 4.985 1.00 0.00 C ATOM 51 NH1 ARG A 4 -11.322 1.772 5.278 1.00 0.00 N ATOM 52 NH2 ARG A 4 -11.587 -0.470 5.183 1.00 0.00 N ATOM 0 H ARG A 4 -7.147 1.828 1.674 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.206 3.706 3.036 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.340 2.826 5.071 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.574 3.394 3.964 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.852 1.042 3.094 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.651 0.487 4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.149 0.567 6.012 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.780 2.128 5.525 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.499 -0.084 3.646 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.751 2.602 5.120 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.261 1.866 5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.222 -1.394 4.950 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.526 -0.375 5.570 1.00 0.00 H new ATOM 66 N PHE A 5 -4.125 1.532 4.297 1.00 0.00 N ATOM 67 CA PHE A 5 -3.074 0.499 4.538 1.00 0.00 C ATOM 68 C PHE A 5 -3.485 -0.868 3.977 1.00 0.00 C ATOM 69 O PHE A 5 -4.582 -1.339 4.200 1.00 0.00 O ATOM 70 CB PHE A 5 -2.952 0.428 6.061 1.00 0.00 C ATOM 71 CG PHE A 5 -1.499 0.293 6.457 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.622 -0.460 5.668 1.00 0.00 C ATOM 73 CD2 PHE A 5 -1.030 0.921 7.617 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.723 -0.585 6.037 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.314 0.796 7.987 1.00 0.00 C ATOM 76 CZ PHE A 5 1.190 0.043 7.197 1.00 0.00 C ATOM 0 H PHE A 5 -4.346 2.111 5.107 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.137 0.757 4.046 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.378 1.325 6.511 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.521 -0.420 6.441 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.983 -0.945 4.773 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.706 1.502 8.227 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.399 -1.165 5.427 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.675 1.281 8.882 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.227 -0.053 7.483 1.00 0.00 H new ATOM 86 N TRP A 6 -2.598 -1.513 3.266 1.00 0.00 N ATOM 87 CA TRP A 6 -2.914 -2.857 2.707 1.00 0.00 C ATOM 88 C TRP A 6 -4.131 -2.786 1.793 1.00 0.00 C ATOM 89 O TRP A 6 -5.184 -3.320 2.085 1.00 0.00 O ATOM 90 CB TRP A 6 -3.188 -3.735 3.927 1.00 0.00 C ATOM 91 CG TRP A 6 -2.079 -3.543 4.914 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.191 -2.899 6.096 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.689 -3.982 4.820 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.964 -2.911 6.734 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.006 -3.568 5.988 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.036 -4.691 3.845 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.347 -3.849 6.182 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.398 -4.975 4.038 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.052 -4.554 5.204 1.00 0.00 C ATOM 0 H TRP A 6 -1.665 -1.164 3.048 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.102 -3.254 2.098 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.145 -3.469 4.377 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.254 -4.782 3.632 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.093 -2.447 6.481 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.788 -2.486 7.645 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.458 -5.019 2.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.846 -3.523 7.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.945 -5.521 3.283 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.100 -4.774 5.346 1.00 0.00 H new ATOM 110 N GLY A 7 -3.983 -2.134 0.678 1.00 0.00 N ATOM 111 CA GLY A 7 -5.105 -2.024 -0.286 1.00 0.00 C ATOM 112 C GLY A 7 -4.613 -2.456 -1.663 1.00 0.00 C ATOM 113 O GLY A 7 -3.697 -1.875 -2.213 1.00 0.00 O ATOM 0 H GLY A 7 -3.122 -1.668 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.938 -2.651 0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.473 -0.999 -0.321 1.00 0.00 H new ATOM 117 N LYS A 8 -5.206 -3.479 -2.218 1.00 0.00 N ATOM 118 CA LYS A 8 -4.775 -3.970 -3.560 1.00 0.00 C ATOM 119 C LYS A 8 -4.409 -2.786 -4.455 1.00 0.00 C ATOM 120 O LYS A 8 -5.204 -1.897 -4.689 1.00 0.00 O ATOM 121 CB LYS A 8 -5.989 -4.711 -4.114 1.00 0.00 C ATOM 122 CG LYS A 8 -5.677 -5.236 -5.517 1.00 0.00 C ATOM 123 CD LYS A 8 -6.969 -5.297 -6.339 1.00 0.00 C ATOM 124 CE LYS A 8 -6.634 -5.609 -7.798 1.00 0.00 C ATOM 125 NZ LYS A 8 -7.902 -5.373 -8.543 1.00 0.00 N ATOM 0 H LYS A 8 -5.976 -3.999 -1.797 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.896 -4.613 -3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.253 -5.539 -3.456 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.850 -4.044 -4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.952 -4.586 -6.007 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.226 -6.226 -5.454 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.633 -6.062 -5.936 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.500 -4.347 -6.272 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.835 -4.966 -8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.294 -6.638 -7.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.752 -5.567 -9.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.643 -6.004 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.198 -4.384 -8.420 1.00 0.00 H new ATOM 139 N CYS A 9 -3.198 -2.763 -4.933 1.00 0.00 N ATOM 140 CA CYS A 9 -2.751 -1.632 -5.787 1.00 0.00 C ATOM 141 C CYS A 9 -1.750 -2.139 -6.832 1.00 0.00 C ATOM 142 O CYS A 9 -1.263 -3.250 -6.753 1.00 0.00 O ATOM 143 CB CYS A 9 -2.089 -0.667 -4.792 1.00 0.00 C ATOM 144 SG CYS A 9 -0.873 0.384 -5.630 1.00 0.00 S ATOM 0 H CYS A 9 -2.495 -3.484 -4.767 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.557 -1.155 -6.344 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.850 -0.046 -4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.602 -1.233 -3.998 1.00 0.00 H new ATOM 149 N SER A 10 -1.434 -1.331 -7.809 1.00 0.00 N ATOM 150 CA SER A 10 -0.463 -1.771 -8.852 1.00 0.00 C ATOM 151 C SER A 10 0.298 -0.565 -9.409 1.00 0.00 C ATOM 152 O SER A 10 -0.254 0.264 -10.106 1.00 0.00 O ATOM 153 CB SER A 10 -1.316 -2.414 -9.940 1.00 0.00 C ATOM 154 OG SER A 10 -2.054 -3.492 -9.381 1.00 0.00 O ATOM 0 H SER A 10 -1.805 -0.389 -7.930 1.00 0.00 H new ATOM 0 HA SER A 10 0.282 -2.462 -8.457 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.995 -1.677 -10.369 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.682 -2.774 -10.751 1.00 0.00 H new ATOM 0 HG SER A 10 -1.526 -3.918 -8.674 1.00 0.00 H new ATOM 160 N GLN A 11 1.566 -0.467 -9.115 1.00 0.00 N ATOM 161 CA GLN A 11 2.366 0.678 -9.634 1.00 0.00 C ATOM 162 C GLN A 11 1.716 2.009 -9.248 1.00 0.00 C ATOM 163 O GLN A 11 1.586 2.905 -10.060 1.00 0.00 O ATOM 164 CB GLN A 11 2.365 0.501 -11.152 1.00 0.00 C ATOM 165 CG GLN A 11 3.154 -0.759 -11.518 1.00 0.00 C ATOM 166 CD GLN A 11 4.621 -0.392 -11.740 1.00 0.00 C ATOM 167 OE1 GLN A 11 5.217 0.289 -10.930 1.00 0.00 O ATOM 168 NE2 GLN A 11 5.232 -0.819 -12.810 1.00 0.00 N ATOM 0 H GLN A 11 2.082 -1.131 -8.538 1.00 0.00 H new ATOM 0 HA GLN A 11 3.375 0.693 -9.222 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.342 0.422 -11.519 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.809 1.373 -11.631 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.069 -1.499 -10.722 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.740 -1.212 -12.419 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.731 -1.391 -13.490 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.211 -0.581 -12.967 1.00 0.00 H new ATOM 177 N THR A 12 1.310 2.148 -8.017 1.00 0.00 N ATOM 178 CA THR A 12 0.673 3.426 -7.585 1.00 0.00 C ATOM 179 C THR A 12 -0.621 3.666 -8.351 1.00 0.00 C ATOM 180 O THR A 12 -1.016 2.873 -9.185 1.00 0.00 O ATOM 181 CB THR A 12 1.702 4.510 -7.910 1.00 0.00 C ATOM 182 OG1 THR A 12 3.007 4.009 -7.658 1.00 0.00 O ATOM 183 CG2 THR A 12 1.448 5.739 -7.037 1.00 0.00 C ATOM 0 H THR A 12 1.391 1.435 -7.292 1.00 0.00 H new ATOM 0 HA THR A 12 0.410 3.416 -6.527 1.00 0.00 H new ATOM 0 HB THR A 12 1.615 4.791 -8.959 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.669 4.701 -7.867 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.183 6.510 -7.271 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.446 6.122 -7.231 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.534 5.463 -5.986 1.00 0.00 H new ATOM 191 N SER A 13 -1.291 4.755 -8.075 1.00 0.00 N ATOM 192 CA SER A 13 -2.564 5.054 -8.785 1.00 0.00 C ATOM 193 C SER A 13 -3.666 4.092 -8.331 1.00 0.00 C ATOM 194 O SER A 13 -4.594 3.808 -9.061 1.00 0.00 O ATOM 195 CB SER A 13 -2.245 4.845 -10.262 1.00 0.00 C ATOM 196 OG SER A 13 -3.132 5.622 -11.055 1.00 0.00 O ATOM 0 H SER A 13 -1.008 5.451 -7.385 1.00 0.00 H new ATOM 0 HA SER A 13 -2.924 6.062 -8.582 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.213 5.131 -10.466 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.340 3.790 -10.519 1.00 0.00 H new ATOM 0 HG SER A 13 -2.925 5.488 -12.004 1.00 0.00 H new ATOM 202 N ASP A 14 -3.572 3.589 -7.131 1.00 0.00 N ATOM 203 CA ASP A 14 -4.619 2.649 -6.635 1.00 0.00 C ATOM 204 C ASP A 14 -4.832 2.829 -5.129 1.00 0.00 C ATOM 205 O ASP A 14 -5.492 2.038 -4.488 1.00 0.00 O ATOM 206 CB ASP A 14 -4.074 1.252 -6.936 1.00 0.00 C ATOM 207 CG ASP A 14 -3.838 1.109 -8.441 1.00 0.00 C ATOM 208 OD1 ASP A 14 -2.697 1.226 -8.856 1.00 0.00 O ATOM 209 OD2 ASP A 14 -4.802 0.883 -9.154 1.00 0.00 O ATOM 0 H ASP A 14 -2.818 3.787 -6.473 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.584 2.823 -7.112 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.142 1.089 -6.394 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.779 0.494 -6.594 1.00 0.00 H new ATOM 215 N CYS A 15 -4.280 3.868 -4.561 1.00 0.00 N ATOM 216 CA CYS A 15 -4.455 4.105 -3.099 1.00 0.00 C ATOM 217 C CYS A 15 -4.272 5.594 -2.791 1.00 0.00 C ATOM 218 O CYS A 15 -4.219 6.417 -3.683 1.00 0.00 O ATOM 219 CB CYS A 15 -3.369 3.270 -2.420 1.00 0.00 C ATOM 220 SG CYS A 15 -1.786 3.529 -3.255 1.00 0.00 S ATOM 0 H CYS A 15 -3.715 4.564 -5.048 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.448 3.825 -2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.286 3.549 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.638 2.214 -2.449 1.00 0.00 H new ATOM 225 N CYS A 16 -4.180 5.950 -1.541 1.00 0.00 N ATOM 226 CA CYS A 16 -4.006 7.392 -1.193 1.00 0.00 C ATOM 227 C CYS A 16 -2.546 7.818 -1.392 1.00 0.00 C ATOM 228 O CYS A 16 -1.643 7.013 -1.265 1.00 0.00 O ATOM 229 CB CYS A 16 -4.399 7.500 0.275 1.00 0.00 C ATOM 230 SG CYS A 16 -5.927 8.460 0.425 1.00 0.00 S ATOM 0 H CYS A 16 -4.217 5.311 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.613 8.041 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.539 6.506 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.600 7.978 0.842 1.00 0.00 H new ATOM 235 N PRO A 17 -2.357 9.081 -1.695 1.00 0.00 N ATOM 236 CA PRO A 17 -0.994 9.625 -1.911 1.00 0.00 C ATOM 237 C PRO A 17 -0.153 9.494 -0.641 1.00 0.00 C ATOM 238 O PRO A 17 1.042 9.712 -0.652 1.00 0.00 O ATOM 239 CB PRO A 17 -1.267 11.100 -2.222 1.00 0.00 C ATOM 240 CG PRO A 17 -2.787 11.345 -2.174 1.00 0.00 C ATOM 241 CD PRO A 17 -3.490 10.025 -1.838 1.00 0.00 C ATOM 0 HA PRO A 17 -0.440 9.108 -2.694 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.759 11.738 -1.499 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.874 11.357 -3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.024 12.100 -1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.138 11.726 -3.133 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.074 10.099 -0.921 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.175 9.718 -2.628 1.00 0.00 H new ATOM 249 N HIS A 18 -0.770 9.159 0.455 1.00 0.00 N ATOM 250 CA HIS A 18 -0.008 9.037 1.724 1.00 0.00 C ATOM 251 C HIS A 18 0.491 7.604 1.912 1.00 0.00 C ATOM 252 O HIS A 18 0.878 7.208 2.994 1.00 0.00 O ATOM 253 CB HIS A 18 -1.014 9.408 2.801 1.00 0.00 C ATOM 254 CG HIS A 18 -0.529 10.636 3.515 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.365 10.684 4.891 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.165 11.874 3.048 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.079 11.917 5.202 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.219 12.683 4.114 1.00 0.00 N ATOM 0 H HIS A 18 -1.769 8.965 0.526 1.00 0.00 H new ATOM 0 HA HIS A 18 0.876 9.674 1.748 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.992 9.592 2.356 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.134 8.585 3.505 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.175 12.175 2.011 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.296 12.247 6.207 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.538 13.651 4.074 1.00 0.00 H new ATOM 267 N LEU A 19 0.488 6.824 0.866 1.00 0.00 N ATOM 268 CA LEU A 19 0.961 5.416 0.984 1.00 0.00 C ATOM 269 C LEU A 19 1.825 5.039 -0.222 1.00 0.00 C ATOM 270 O LEU A 19 2.071 5.842 -1.101 1.00 0.00 O ATOM 271 CB LEU A 19 -0.314 4.571 1.009 1.00 0.00 C ATOM 272 CG LEU A 19 -1.127 4.901 2.263 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.331 5.765 1.881 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.618 3.602 2.906 1.00 0.00 C ATOM 0 H LEU A 19 0.178 7.101 -0.066 1.00 0.00 H new ATOM 0 HA LEU A 19 1.574 5.263 1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.909 4.766 0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.060 3.511 0.997 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.500 5.445 2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.909 5.999 2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.984 6.690 1.421 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.959 5.222 1.175 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.197 3.835 3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.245 3.060 2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.762 2.985 3.179 1.00 0.00 H new ATOM 286 N ALA A 20 2.277 3.817 -0.272 1.00 0.00 N ATOM 287 CA ALA A 20 3.117 3.366 -1.416 1.00 0.00 C ATOM 288 C ALA A 20 2.691 1.957 -1.835 1.00 0.00 C ATOM 289 O ALA A 20 2.284 1.158 -1.018 1.00 0.00 O ATOM 290 CB ALA A 20 4.550 3.362 -0.883 1.00 0.00 C ATOM 0 H ALA A 20 2.099 3.106 0.437 1.00 0.00 H new ATOM 0 HA ALA A 20 3.019 4.009 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.230 3.039 -1.671 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.820 4.367 -0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.622 2.677 -0.038 1.00 0.00 H new ATOM 296 N CYS A 21 2.767 1.647 -3.099 1.00 0.00 N ATOM 297 CA CYS A 21 2.349 0.294 -3.557 1.00 0.00 C ATOM 298 C CYS A 21 3.458 -0.732 -3.302 1.00 0.00 C ATOM 299 O CYS A 21 4.407 -0.838 -4.052 1.00 0.00 O ATOM 300 CB CYS A 21 2.092 0.458 -5.056 1.00 0.00 C ATOM 301 SG CYS A 21 0.823 -0.714 -5.587 1.00 0.00 S ATOM 0 H CYS A 21 3.100 2.271 -3.834 1.00 0.00 H new ATOM 0 HA CYS A 21 1.470 -0.070 -3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.772 1.478 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.013 0.289 -5.614 1.00 0.00 H new ATOM 306 N LYS A 22 3.332 -1.491 -2.246 1.00 0.00 N ATOM 307 CA LYS A 22 4.363 -2.523 -1.927 1.00 0.00 C ATOM 308 C LYS A 22 3.980 -3.253 -0.636 1.00 0.00 C ATOM 309 O LYS A 22 3.817 -2.645 0.402 1.00 0.00 O ATOM 310 CB LYS A 22 5.664 -1.740 -1.735 1.00 0.00 C ATOM 311 CG LYS A 22 5.485 -0.725 -0.605 1.00 0.00 C ATOM 312 CD LYS A 22 6.530 0.385 -0.748 1.00 0.00 C ATOM 313 CE LYS A 22 7.229 0.604 0.595 1.00 0.00 C ATOM 314 NZ LYS A 22 8.576 -0.010 0.428 1.00 0.00 N ATOM 0 H LYS A 22 2.555 -1.441 -1.587 1.00 0.00 H new ATOM 0 HA LYS A 22 4.457 -3.276 -2.710 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.481 -2.423 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.933 -1.228 -2.659 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.481 -0.301 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.592 -1.218 0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.261 0.115 -1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.053 1.308 -1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.305 1.665 0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.678 0.133 1.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.119 0.099 1.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.472 -1.021 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.079 0.463 -0.350 1.00 0.00 H new ATOM 328 N SER A 23 3.826 -4.549 -0.689 1.00 0.00 N ATOM 329 CA SER A 23 3.442 -5.294 0.546 1.00 0.00 C ATOM 330 C SER A 23 4.458 -6.396 0.860 1.00 0.00 C ATOM 331 O SER A 23 5.167 -6.866 -0.005 1.00 0.00 O ATOM 332 CB SER A 23 2.082 -5.909 0.233 1.00 0.00 C ATOM 333 OG SER A 23 1.856 -5.874 -1.170 1.00 0.00 O ATOM 0 H SER A 23 3.948 -5.120 -1.525 1.00 0.00 H new ATOM 0 HA SER A 23 3.412 -4.638 1.416 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.045 -6.937 0.592 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.295 -5.361 0.752 1.00 0.00 H new ATOM 0 HG SER A 23 2.458 -6.507 -1.614 1.00 0.00 H new ATOM 339 N LYS A 24 4.520 -6.816 2.096 1.00 0.00 N ATOM 340 CA LYS A 24 5.473 -7.901 2.475 1.00 0.00 C ATOM 341 C LYS A 24 4.688 -9.161 2.850 1.00 0.00 C ATOM 342 O LYS A 24 5.090 -9.934 3.696 1.00 0.00 O ATOM 343 CB LYS A 24 6.231 -7.359 3.685 1.00 0.00 C ATOM 344 CG LYS A 24 5.236 -6.933 4.766 1.00 0.00 C ATOM 345 CD LYS A 24 5.885 -7.076 6.144 1.00 0.00 C ATOM 346 CE LYS A 24 5.143 -8.144 6.949 1.00 0.00 C ATOM 347 NZ LYS A 24 5.509 -7.876 8.368 1.00 0.00 N ATOM 0 H LYS A 24 3.951 -6.454 2.861 1.00 0.00 H new ATOM 0 HA LYS A 24 6.151 -8.169 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.904 -8.122 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.848 -6.510 3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.927 -5.900 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.337 -7.547 4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.935 -7.350 6.037 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.857 -6.123 6.672 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.066 -8.075 6.799 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.443 -9.147 6.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.038 -8.569 8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.540 -7.955 8.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.205 -6.917 8.630 1.00 0.00 H new ATOM 361 N TRP A 25 3.563 -9.361 2.220 1.00 0.00 N ATOM 362 CA TRP A 25 2.723 -10.553 2.522 1.00 0.00 C ATOM 363 C TRP A 25 1.426 -10.489 1.696 1.00 0.00 C ATOM 364 O TRP A 25 1.158 -11.379 0.913 1.00 0.00 O ATOM 365 CB TRP A 25 2.458 -10.489 4.032 1.00 0.00 C ATOM 366 CG TRP A 25 1.185 -11.201 4.364 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.281 -10.789 5.281 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.664 -12.442 3.802 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.764 -11.695 5.315 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.573 -12.731 4.423 1.00 0.00 C ATOM 371 CE3 TRP A 25 1.140 -13.332 2.824 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.313 -13.866 4.085 1.00 0.00 C ATOM 373 CZ3 TRP A 25 0.399 -14.474 2.482 1.00 0.00 C ATOM 374 CH2 TRP A 25 -0.825 -14.742 3.111 1.00 0.00 C ATOM 0 H TRP A 25 3.187 -8.742 1.502 1.00 0.00 H new ATOM 0 HA TRP A 25 3.204 -11.496 2.261 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.288 -10.942 4.574 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.396 -9.449 4.354 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.361 -9.899 5.887 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.577 -11.608 5.925 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.082 -13.136 2.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.256 -14.066 4.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.774 -15.151 1.729 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.389 -15.623 2.844 1.00 0.00 H new ATOM 385 N PRO A 26 0.666 -9.428 1.867 1.00 0.00 N ATOM 386 CA PRO A 26 -0.586 -9.264 1.089 1.00 0.00 C ATOM 387 C PRO A 26 -0.276 -9.352 -0.407 1.00 0.00 C ATOM 388 O PRO A 26 -1.079 -9.806 -1.197 1.00 0.00 O ATOM 389 CB PRO A 26 -1.040 -7.854 1.478 1.00 0.00 C ATOM 390 CG PRO A 26 -0.021 -7.264 2.472 1.00 0.00 C ATOM 391 CD PRO A 26 1.001 -8.351 2.829 1.00 0.00 C ATOM 0 HA PRO A 26 -1.342 -10.023 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.113 -7.223 0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.032 -7.887 1.929 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.481 -6.402 2.032 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.529 -6.913 3.370 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.026 -8.001 2.707 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.898 -8.682 3.862 1.00 0.00 H new ATOM 399 N ARG A 27 0.899 -8.931 -0.786 1.00 0.00 N ATOM 400 CA ARG A 27 1.305 -8.995 -2.218 1.00 0.00 C ATOM 401 C ARG A 27 0.412 -8.124 -3.108 1.00 0.00 C ATOM 402 O ARG A 27 -0.751 -8.411 -3.317 1.00 0.00 O ATOM 403 CB ARG A 27 1.169 -10.466 -2.606 1.00 0.00 C ATOM 404 CG ARG A 27 1.918 -11.333 -1.592 1.00 0.00 C ATOM 405 CD ARG A 27 3.137 -11.966 -2.265 1.00 0.00 C ATOM 406 NE ARG A 27 4.170 -10.893 -2.264 1.00 0.00 N ATOM 407 CZ ARG A 27 5.436 -11.204 -2.307 1.00 0.00 C ATOM 408 NH1 ARG A 27 5.956 -11.681 -3.405 1.00 0.00 N ATOM 409 NH2 ARG A 27 6.183 -11.035 -1.250 1.00 0.00 N ATOM 0 H ARG A 27 1.602 -8.541 -0.158 1.00 0.00 H new ATOM 0 HA ARG A 27 2.319 -8.617 -2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.117 -10.749 -2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.571 -10.628 -3.606 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.232 -10.728 -0.742 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.259 -12.110 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.479 -12.845 -1.719 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.905 -12.291 -3.279 1.00 0.00 H new ATOM 0 HE ARG A 27 3.887 -9.914 -2.230 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.372 -11.811 -4.231 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.946 -11.924 -3.437 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.776 -10.660 -0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.173 -11.278 -1.281 1.00 0.00 H new ATOM 423 N ASN A 28 0.970 -7.077 -3.659 1.00 0.00 N ATOM 424 CA ASN A 28 0.201 -6.181 -4.579 1.00 0.00 C ATOM 425 C ASN A 28 -0.782 -5.269 -3.838 1.00 0.00 C ATOM 426 O ASN A 28 -1.978 -5.365 -4.016 1.00 0.00 O ATOM 427 CB ASN A 28 -0.555 -7.121 -5.522 1.00 0.00 C ATOM 428 CG ASN A 28 -0.723 -6.444 -6.885 1.00 0.00 C ATOM 429 OD1 ASN A 28 -1.829 -6.157 -7.300 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.334 -6.174 -7.601 1.00 0.00 N ATOM 0 H ASN A 28 1.940 -6.800 -3.509 1.00 0.00 H new ATOM 0 HA ASN A 28 0.879 -5.508 -5.105 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.010 -8.058 -5.634 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.531 -7.368 -5.103 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.233 -5.722 -8.510 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.262 -6.415 -7.252 1.00 0.00 H new ATOM 437 N ILE A 29 -0.293 -4.355 -3.045 1.00 0.00 N ATOM 438 CA ILE A 29 -1.213 -3.408 -2.345 1.00 0.00 C ATOM 439 C ILE A 29 -0.476 -2.114 -2.017 1.00 0.00 C ATOM 440 O ILE A 29 0.656 -1.908 -2.413 1.00 0.00 O ATOM 441 CB ILE A 29 -1.672 -4.095 -1.065 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.507 -4.181 -0.080 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.174 -5.506 -1.383 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.367 -2.858 0.676 1.00 0.00 C ATOM 0 H ILE A 29 0.699 -4.222 -2.851 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.067 -3.155 -2.973 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.481 -3.515 -0.621 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.674 -4.996 0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.417 -4.405 -0.614 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.501 -5.992 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.011 -5.446 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.368 -6.086 -1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.465 -2.926 1.377 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.180 -2.052 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.287 -2.653 1.224 1.00 0.00 H new ATOM 456 N CYS A 30 -1.113 -1.240 -1.297 1.00 0.00 N ATOM 457 CA CYS A 30 -0.465 0.048 -0.939 1.00 0.00 C ATOM 458 C CYS A 30 -0.327 0.166 0.580 1.00 0.00 C ATOM 459 O CYS A 30 -1.295 0.371 1.285 1.00 0.00 O ATOM 460 CB CYS A 30 -1.420 1.107 -1.479 1.00 0.00 C ATOM 461 SG CYS A 30 -0.467 2.513 -2.112 1.00 0.00 S ATOM 0 H CYS A 30 -2.060 -1.362 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 30 0.540 0.147 -1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.037 0.685 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.097 1.438 -0.691 1.00 0.00 H new ATOM 466 N VAL A 31 0.865 0.033 1.093 1.00 0.00 N ATOM 467 CA VAL A 31 1.050 0.137 2.574 1.00 0.00 C ATOM 468 C VAL A 31 1.377 1.575 2.979 1.00 0.00 C ATOM 469 O VAL A 31 2.121 2.267 2.316 1.00 0.00 O ATOM 470 CB VAL A 31 2.225 -0.779 2.912 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.852 -2.231 2.618 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.440 -0.378 2.078 1.00 0.00 C ATOM 0 H VAL A 31 1.716 -0.142 0.558 1.00 0.00 H new ATOM 0 HA VAL A 31 0.143 -0.149 3.106 1.00 0.00 H new ATOM 0 HB VAL A 31 2.465 -0.682 3.971 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.694 -2.879 2.861 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.990 -2.514 3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.606 -2.337 1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.278 -1.031 2.319 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.201 -0.471 1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.709 0.655 2.300 1.00 0.00 H new ATOM 482 N TRP A 32 0.834 2.018 4.073 1.00 0.00 N ATOM 483 CA TRP A 32 1.112 3.403 4.547 1.00 0.00 C ATOM 484 C TRP A 32 2.627 3.665 4.523 1.00 0.00 C ATOM 485 O TRP A 32 3.422 2.774 4.736 1.00 0.00 O ATOM 486 CB TRP A 32 0.542 3.417 5.972 1.00 0.00 C ATOM 487 CG TRP A 32 1.437 4.173 6.909 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.248 3.603 7.831 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.621 5.610 7.029 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.918 4.603 8.510 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.566 5.859 8.051 1.00 0.00 C ATOM 492 CE3 TRP A 32 1.066 6.714 6.357 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.947 7.155 8.396 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.448 8.021 6.701 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.386 8.241 7.719 1.00 0.00 C ATOM 0 H TRP A 32 0.204 1.478 4.666 1.00 0.00 H new ATOM 0 HA TRP A 32 0.668 4.183 3.929 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.449 3.872 5.965 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.421 2.394 6.328 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.354 2.543 8.007 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.590 4.435 9.259 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.342 6.556 5.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.671 7.318 9.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.016 8.862 6.178 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.675 9.248 7.980 1.00 0.00 H new ATOM 506 N ASP A 33 3.028 4.880 4.268 1.00 0.00 N ATOM 507 CA ASP A 33 4.487 5.192 4.233 1.00 0.00 C ATOM 508 C ASP A 33 5.055 5.232 5.653 1.00 0.00 C ATOM 509 O ASP A 33 4.522 4.626 6.563 1.00 0.00 O ATOM 510 CB ASP A 33 4.584 6.569 3.574 1.00 0.00 C ATOM 511 CG ASP A 33 5.584 6.511 2.418 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.524 7.288 2.435 1.00 0.00 O ATOM 513 OD2 ASP A 33 5.393 5.689 1.535 1.00 0.00 O ATOM 0 H ASP A 33 2.410 5.670 4.082 1.00 0.00 H new ATOM 0 HA ASP A 33 5.056 4.440 3.687 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.605 6.878 3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.900 7.313 4.305 1.00 0.00 H new ATOM 519 N GLY A 34 6.134 5.938 5.851 1.00 0.00 N ATOM 520 CA GLY A 34 6.735 6.013 7.212 1.00 0.00 C ATOM 521 C GLY A 34 7.751 7.152 7.260 1.00 0.00 C ATOM 522 O GLY A 34 8.849 6.997 7.753 1.00 0.00 O ATOM 0 H GLY A 34 6.625 6.466 5.129 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.956 6.176 7.956 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.220 5.069 7.459 1.00 0.00 H new ATOM 526 N SER A 35 7.395 8.298 6.751 1.00 0.00 N ATOM 527 CA SER A 35 8.347 9.445 6.772 1.00 0.00 C ATOM 528 C SER A 35 8.253 10.185 8.109 1.00 0.00 C ATOM 529 O SER A 35 7.650 11.236 8.207 1.00 0.00 O ATOM 530 CB SER A 35 7.913 10.355 5.621 1.00 0.00 C ATOM 531 OG SER A 35 6.502 10.283 5.464 1.00 0.00 O ATOM 0 H SER A 35 6.490 8.491 6.323 1.00 0.00 H new ATOM 0 HA SER A 35 9.381 9.120 6.660 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.215 11.383 5.823 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.408 10.053 4.698 1.00 0.00 H new ATOM 0 HG SER A 35 6.066 10.560 6.297 1.00 0.00 H new ATOM 537 N VAL A 36 8.846 9.646 9.138 1.00 0.00 N ATOM 538 CA VAL A 36 8.791 10.319 10.468 1.00 0.00 C ATOM 539 C VAL A 36 10.181 10.332 11.113 1.00 0.00 C ATOM 540 O VAL A 36 10.575 11.376 11.604 1.00 0.00 O ATOM 541 CB VAL A 36 7.822 9.478 11.298 1.00 0.00 C ATOM 542 CG1 VAL A 36 7.753 10.032 12.722 1.00 0.00 C ATOM 543 CG2 VAL A 36 6.428 9.535 10.663 1.00 0.00 C ATOM 544 OXT VAL A 36 10.825 9.295 11.100 1.00 0.00 O ATOM 0 H VAL A 36 9.366 8.769 9.116 1.00 0.00 H new ATOM 0 HA VAL A 36 8.467 11.357 10.392 1.00 0.00 H new ATOM 0 HB VAL A 36 8.170 8.446 11.327 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.062 9.431 13.313 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.744 9.996 13.175 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.404 11.064 12.694 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.735 8.936 11.253 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.082 10.568 10.636 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.474 9.141 9.648 1.00 0.00 H new TER 554 VAL A 36