USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 282 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.89 X(o=-1.9,f=-2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 58:sc= -0.321 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0371 X(o=-0.037,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -1.89 X(o=-1.9,f=-2.2) USER MOD Single : A 26 ASN : amide:sc= -0.0576 X(o=-0.058,f=-0.036) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.144 K(o=-0.14,f=-1) USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= 0.255 (180deg=0.129) USER MOD ----------------------------------------------------------------- ATOM 52 N TYR A 4 -5.282 1.667 -4.327 1.00 61.04 N ATOM 53 CA TYR A 4 -5.807 2.878 -4.946 1.00 55.05 C ATOM 54 C TYR A 4 -5.342 2.996 -6.395 1.00 30.34 C ATOM 55 O TYR A 4 -4.197 3.357 -6.663 1.00 72.14 O ATOM 56 CB TYR A 4 -5.368 4.112 -4.156 1.00 74.21 C ATOM 57 CG TYR A 4 -6.413 5.204 -4.108 1.00 71.25 C ATOM 58 CD1 TYR A 4 -6.941 5.739 -5.277 1.00 64.13 C ATOM 59 CD2 TYR A 4 -6.872 5.701 -2.895 1.00 50.21 C ATOM 60 CE1 TYR A 4 -7.895 6.737 -5.239 1.00 2.21 C ATOM 61 CE2 TYR A 4 -7.827 6.698 -2.847 1.00 41.21 C ATOM 62 CZ TYR A 4 -8.335 7.213 -4.021 1.00 51.14 C ATOM 63 OH TYR A 4 -9.285 8.207 -3.978 1.00 14.32 O ATOM 0 HA TYR A 4 -6.895 2.817 -4.937 1.00 55.05 H new ATOM 0 HB2 TYR A 4 -5.121 3.812 -3.138 1.00 74.21 H new ATOM 0 HB3 TYR A 4 -4.457 4.512 -4.600 1.00 74.21 H new ATOM 0 HD1 TYR A 4 -6.599 5.368 -6.232 1.00 64.13 H new ATOM 0 HD2 TYR A 4 -6.475 5.301 -1.973 1.00 50.21 H new ATOM 0 HE1 TYR A 4 -8.294 7.142 -6.157 1.00 2.21 H new ATOM 0 HE2 TYR A 4 -8.174 7.072 -1.895 1.00 41.21 H new ATOM 0 HH TYR A 4 -9.486 8.427 -3.044 1.00 14.32 H new ATOM 73 N GLY A 5 -6.241 2.688 -7.325 1.00 64.12 N ATOM 74 CA GLY A 5 -5.905 2.765 -8.735 1.00 1.41 C ATOM 75 C GLY A 5 -5.006 1.629 -9.180 1.00 73.13 C ATOM 76 O GLY A 5 -4.313 1.737 -10.192 1.00 2.15 O ATOM 0 H GLY A 5 -7.195 2.387 -7.127 1.00 64.12 H new ATOM 0 HA2 GLY A 5 -6.821 2.751 -9.325 1.00 1.41 H new ATOM 0 HA3 GLY A 5 -5.411 3.715 -8.936 1.00 1.41 H new ATOM 80 N TRP A 6 -5.017 0.538 -8.424 1.00 22.44 N ATOM 81 CA TRP A 6 -4.195 -0.623 -8.746 1.00 24.45 C ATOM 82 C TRP A 6 -4.887 -1.915 -8.323 1.00 43.42 C ATOM 83 O TRP A 6 -5.004 -2.205 -7.133 1.00 54.40 O ATOM 84 CB TRP A 6 -2.831 -0.514 -8.061 1.00 40.24 C ATOM 85 CG TRP A 6 -2.000 0.625 -8.571 1.00 73.24 C ATOM 86 CD1 TRP A 6 -1.571 1.709 -7.860 1.00 70.15 C ATOM 87 CD2 TRP A 6 -1.501 0.792 -9.903 1.00 1.13 C ATOM 88 NE1 TRP A 6 -0.835 2.540 -8.670 1.00 2.22 N ATOM 89 CE2 TRP A 6 -0.776 2.000 -9.927 1.00 73.21 C ATOM 90 CE3 TRP A 6 -1.593 0.039 -11.076 1.00 34.51 C ATOM 91 CZ2 TRP A 6 -0.151 2.469 -11.079 1.00 4.00 C ATOM 92 CZ3 TRP A 6 -0.972 0.506 -12.218 1.00 72.34 C ATOM 93 CH2 TRP A 6 -0.258 1.711 -12.213 1.00 44.13 C ATOM 0 H TRP A 6 -5.586 0.432 -7.584 1.00 22.44 H new ATOM 0 HA TRP A 6 -4.051 -0.646 -9.826 1.00 24.45 H new ATOM 0 HB2 TRP A 6 -2.980 -0.394 -6.988 1.00 40.24 H new ATOM 0 HB3 TRP A 6 -2.285 -1.446 -8.205 1.00 40.24 H new ATOM 0 HD1 TRP A 6 -1.779 1.887 -6.815 1.00 70.15 H new ATOM 0 HE1 TRP A 6 -0.402 3.418 -8.381 1.00 2.22 H new ATOM 0 HE3 TRP A 6 -2.140 -0.892 -11.090 1.00 34.51 H new ATOM 0 HZ2 TRP A 6 0.399 3.398 -11.078 1.00 4.00 H new ATOM 0 HZ3 TRP A 6 -1.038 -0.068 -13.131 1.00 72.34 H new ATOM 0 HH2 TRP A 6 0.217 2.048 -13.122 1.00 44.13 H new ATOM 104 N GLN A 7 -5.342 -2.685 -9.305 1.00 73.44 N ATOM 105 CA GLN A 7 -6.023 -3.946 -9.033 1.00 52.24 C ATOM 106 C GLN A 7 -5.256 -5.119 -9.634 1.00 32.54 C ATOM 107 O GLN A 7 -4.128 -4.964 -10.098 1.00 63.11 O ATOM 108 CB GLN A 7 -7.447 -3.912 -9.593 1.00 4.22 C ATOM 109 CG GLN A 7 -7.509 -4.036 -11.107 1.00 25.44 C ATOM 110 CD GLN A 7 -8.921 -3.916 -11.645 1.00 24.33 C ATOM 111 OE1 GLN A 7 -9.872 -3.722 -10.887 1.00 63.20 O ATOM 112 NE2 GLN A 7 -9.065 -4.031 -12.960 1.00 31.23 N ATOM 0 H GLN A 7 -5.252 -2.459 -10.296 1.00 73.44 H new ATOM 0 HA GLN A 7 -6.068 -4.080 -7.952 1.00 52.24 H new ATOM 0 HB2 GLN A 7 -8.023 -4.722 -9.147 1.00 4.22 H new ATOM 0 HB3 GLN A 7 -7.924 -2.979 -9.293 1.00 4.22 H new ATOM 0 HG2 GLN A 7 -6.886 -3.263 -11.557 1.00 25.44 H new ATOM 0 HG3 GLN A 7 -7.091 -4.997 -11.406 1.00 25.44 H new ATOM 0 HE21 GLN A 7 -8.249 -4.191 -13.550 1.00 31.23 H new ATOM 0 HE22 GLN A 7 -9.992 -3.959 -13.380 1.00 31.23 H new ATOM 121 N GLY A 8 -5.877 -6.295 -9.620 1.00 33.20 N ATOM 122 CA GLY A 8 -5.238 -7.478 -10.165 1.00 63.32 C ATOM 123 C GLY A 8 -4.843 -8.471 -9.090 1.00 71.53 C ATOM 124 O GLY A 8 -5.300 -8.378 -7.950 1.00 62.02 O ATOM 0 H GLY A 8 -6.811 -6.449 -9.241 1.00 33.20 H new ATOM 0 HA2 GLY A 8 -5.915 -7.961 -10.870 1.00 63.32 H new ATOM 0 HA3 GLY A 8 -4.351 -7.182 -10.726 1.00 63.32 H new ATOM 128 N LEU A 9 -3.994 -9.427 -9.453 1.00 1.43 N ATOM 129 CA LEU A 9 -3.539 -10.443 -8.511 1.00 23.42 C ATOM 130 C LEU A 9 -2.809 -9.806 -7.333 1.00 21.45 C ATOM 131 O LEU A 9 -2.922 -10.267 -6.196 1.00 72.55 O ATOM 132 CB LEU A 9 -2.620 -11.443 -9.214 1.00 64.44 C ATOM 133 CG LEU A 9 -2.613 -12.863 -8.647 1.00 72.41 C ATOM 134 CD1 LEU A 9 -3.590 -13.746 -9.408 1.00 34.45 C ATOM 135 CD2 LEU A 9 -1.210 -13.451 -8.697 1.00 35.24 C ATOM 0 H LEU A 9 -3.607 -9.519 -10.392 1.00 1.43 H new ATOM 0 HA LEU A 9 -4.415 -10.968 -8.131 1.00 23.42 H new ATOM 0 HB2 LEU A 9 -2.908 -11.494 -10.264 1.00 64.44 H new ATOM 0 HB3 LEU A 9 -1.602 -11.055 -9.181 1.00 64.44 H new ATOM 0 HG LEU A 9 -2.930 -12.819 -7.605 1.00 72.41 H new ATOM 0 HD11 LEU A 9 -3.572 -14.753 -8.991 1.00 34.45 H new ATOM 0 HD12 LEU A 9 -4.596 -13.335 -9.320 1.00 34.45 H new ATOM 0 HD13 LEU A 9 -3.304 -13.784 -10.459 1.00 34.45 H new ATOM 0 HD21 LEU A 9 -1.224 -14.462 -8.289 1.00 35.24 H new ATOM 0 HD22 LEU A 9 -0.865 -13.481 -9.730 1.00 35.24 H new ATOM 0 HD23 LEU A 9 -0.535 -12.831 -8.107 1.00 35.24 H new ATOM 147 N TYR A 10 -2.062 -8.744 -7.611 1.00 12.34 N ATOM 148 CA TYR A 10 -1.314 -8.043 -6.574 1.00 24.22 C ATOM 149 C TYR A 10 -1.357 -6.534 -6.795 1.00 75.34 C ATOM 150 O TYR A 10 -2.053 -5.810 -6.083 1.00 12.00 O ATOM 151 CB TYR A 10 0.138 -8.524 -6.550 1.00 61.41 C ATOM 152 CG TYR A 10 0.382 -9.665 -5.588 1.00 4.32 C ATOM 153 CD1 TYR A 10 -0.086 -10.944 -5.863 1.00 1.24 C ATOM 154 CD2 TYR A 10 1.080 -9.463 -4.403 1.00 63.25 C ATOM 155 CE1 TYR A 10 0.134 -11.989 -4.986 1.00 42.31 C ATOM 156 CE2 TYR A 10 1.306 -10.502 -3.522 1.00 24.51 C ATOM 157 CZ TYR A 10 0.831 -11.763 -3.817 1.00 63.25 C ATOM 158 OH TYR A 10 1.053 -12.801 -2.941 1.00 41.32 O ATOM 0 H TYR A 10 -1.958 -8.349 -8.546 1.00 12.34 H new ATOM 0 HA TYR A 10 -1.780 -8.265 -5.614 1.00 24.22 H new ATOM 0 HB2 TYR A 10 0.424 -8.838 -7.554 1.00 61.41 H new ATOM 0 HB3 TYR A 10 0.784 -7.689 -6.281 1.00 61.41 H new ATOM 0 HD1 TYR A 10 -0.631 -11.125 -6.778 1.00 1.24 H new ATOM 0 HD2 TYR A 10 1.452 -8.477 -4.167 1.00 63.25 H new ATOM 0 HE1 TYR A 10 -0.238 -12.977 -5.214 1.00 42.31 H new ATOM 0 HE2 TYR A 10 1.852 -10.328 -2.607 1.00 24.51 H new ATOM 0 HH TYR A 10 1.559 -12.474 -2.168 1.00 41.32 H new ATOM 168 N CYS A 11 -0.610 -6.067 -7.789 1.00 65.14 N ATOM 169 CA CYS A 11 -0.561 -4.645 -8.108 1.00 32.25 C ATOM 170 C CYS A 11 0.254 -4.399 -9.374 1.00 54.50 C ATOM 171 O CYS A 11 1.466 -4.609 -9.395 1.00 63.52 O ATOM 172 CB CYS A 11 0.040 -3.860 -6.940 1.00 61.11 C ATOM 173 SG CYS A 11 -1.162 -2.830 -6.039 1.00 53.12 S ATOM 0 H CYS A 11 -0.029 -6.653 -8.389 1.00 65.14 H new ATOM 0 HA CYS A 11 -1.581 -4.301 -8.282 1.00 32.25 H new ATOM 0 HB2 CYS A 11 0.497 -4.561 -6.242 1.00 61.11 H new ATOM 0 HB3 CYS A 11 0.838 -3.221 -7.318 1.00 61.11 H new ATOM 0 HG CYS A 11 -2.127 -3.579 -5.593 1.00 53.12 H new ATOM 178 N ASP A 12 -0.421 -3.951 -10.427 1.00 13.31 N ATOM 179 CA ASP A 12 0.239 -3.674 -11.697 1.00 43.32 C ATOM 180 C ASP A 12 -0.751 -3.114 -12.714 1.00 22.30 C ATOM 181 O ASP A 12 -0.406 -2.255 -13.525 1.00 64.14 O ATOM 182 CB ASP A 12 0.890 -4.945 -12.246 1.00 13.41 C ATOM 183 CG ASP A 12 2.398 -4.826 -12.347 1.00 32.14 C ATOM 184 OD1 ASP A 12 3.086 -5.150 -11.356 1.00 62.10 O ATOM 185 OD2 ASP A 12 2.890 -4.410 -13.416 1.00 73.11 O ATOM 0 H ASP A 12 -1.425 -3.772 -10.426 1.00 13.31 H new ATOM 0 HA ASP A 12 1.012 -2.926 -11.521 1.00 43.32 H new ATOM 0 HB2 ASP A 12 0.637 -5.787 -11.601 1.00 13.41 H new ATOM 0 HB3 ASP A 12 0.479 -5.164 -13.232 1.00 13.41 H new ATOM 190 N LYS A 13 -1.983 -3.608 -12.665 1.00 74.13 N ATOM 191 CA LYS A 13 -3.025 -3.159 -13.581 1.00 40.53 C ATOM 192 C LYS A 13 -3.684 -1.881 -13.071 1.00 31.11 C ATOM 193 O LYS A 13 -4.095 -1.802 -11.913 1.00 31.43 O ATOM 194 CB LYS A 13 -4.080 -4.252 -13.763 1.00 31.13 C ATOM 195 CG LYS A 13 -3.759 -5.228 -14.881 1.00 44.24 C ATOM 196 CD LYS A 13 -4.935 -5.398 -15.828 1.00 41.01 C ATOM 197 CE LYS A 13 -4.981 -6.801 -16.414 1.00 23.14 C ATOM 198 NZ LYS A 13 -6.320 -7.429 -16.244 1.00 30.52 N ATOM 0 H LYS A 13 -2.285 -4.320 -12.000 1.00 74.13 H new ATOM 0 HA LYS A 13 -2.560 -2.948 -14.544 1.00 40.53 H new ATOM 0 HB2 LYS A 13 -4.184 -4.804 -12.829 1.00 31.13 H new ATOM 0 HB3 LYS A 13 -5.044 -3.785 -13.966 1.00 31.13 H new ATOM 0 HG2 LYS A 13 -2.891 -4.873 -15.437 1.00 44.24 H new ATOM 0 HG3 LYS A 13 -3.491 -6.195 -14.455 1.00 44.24 H new ATOM 0 HD2 LYS A 13 -5.864 -5.194 -15.296 1.00 41.01 H new ATOM 0 HD3 LYS A 13 -4.863 -4.668 -16.634 1.00 41.01 H new ATOM 0 HE2 LYS A 13 -4.731 -6.760 -17.474 1.00 23.14 H new ATOM 0 HE3 LYS A 13 -4.225 -7.421 -15.932 1.00 23.14 H new ATOM 0 HZ1 LYS A 13 -6.310 -8.384 -16.656 1.00 30.52 H new ATOM 0 HZ2 LYS A 13 -6.548 -7.491 -15.231 1.00 30.52 H new ATOM 0 HZ3 LYS A 13 -7.038 -6.851 -16.726 1.00 30.52 H new ATOM 212 N CYS A 14 -3.783 -0.883 -13.942 1.00 52.04 N ATOM 213 CA CYS A 14 -4.393 0.391 -13.581 1.00 34.21 C ATOM 214 C CYS A 14 -5.859 0.431 -14.004 1.00 11.22 C ATOM 215 O CYS A 14 -6.414 1.502 -14.254 1.00 31.33 O ATOM 216 CB CYS A 14 -3.632 1.548 -14.231 1.00 24.35 C ATOM 217 SG CYS A 14 -3.882 1.685 -16.030 1.00 3.43 S ATOM 0 H CYS A 14 -3.448 -0.932 -14.904 1.00 52.04 H new ATOM 0 HA CYS A 14 -4.342 0.495 -12.497 1.00 34.21 H new ATOM 0 HB2 CYS A 14 -3.940 2.481 -13.760 1.00 24.35 H new ATOM 0 HB3 CYS A 14 -2.567 1.426 -14.031 1.00 24.35 H new ATOM 222 N ILE A 15 -6.479 -0.741 -14.081 1.00 72.33 N ATOM 223 CA ILE A 15 -7.880 -0.840 -14.472 1.00 40.33 C ATOM 224 C ILE A 15 -8.131 -0.131 -15.799 1.00 15.01 C ATOM 225 O ILE A 15 -8.660 0.980 -15.847 1.00 74.23 O ATOM 226 CB ILE A 15 -8.808 -0.240 -13.399 1.00 25.11 C ATOM 227 CG1 ILE A 15 -8.201 -0.428 -12.007 1.00 30.32 C ATOM 228 CG2 ILE A 15 -10.186 -0.880 -13.473 1.00 1.31 C ATOM 229 CD1 ILE A 15 -9.090 0.069 -10.888 1.00 44.23 C ATOM 0 H ILE A 15 -6.034 -1.636 -13.878 1.00 72.33 H new ATOM 0 HA ILE A 15 -8.103 -1.901 -14.581 1.00 40.33 H new ATOM 0 HB ILE A 15 -8.915 0.828 -13.587 1.00 25.11 H new ATOM 0 HG12 ILE A 15 -7.991 -1.486 -11.851 1.00 30.32 H new ATOM 0 HG13 ILE A 15 -7.246 0.096 -11.962 1.00 30.32 H new ATOM 0 HG21 ILE A 15 -10.830 -0.446 -12.709 1.00 1.31 H new ATOM 0 HG22 ILE A 15 -10.618 -0.700 -14.457 1.00 1.31 H new ATOM 0 HG23 ILE A 15 -10.098 -1.954 -13.306 1.00 1.31 H new ATOM 0 HD11 ILE A 15 -8.596 -0.096 -9.930 1.00 44.23 H new ATOM 0 HD12 ILE A 15 -9.279 1.134 -11.020 1.00 44.23 H new ATOM 0 HD13 ILE A 15 -10.036 -0.473 -10.907 1.00 44.23 H new ATOM 241 N PRO A 16 -7.746 -0.788 -16.903 1.00 3.30 N ATOM 242 CA PRO A 16 -7.921 -0.240 -18.251 1.00 74.55 C ATOM 243 C PRO A 16 -9.386 -0.195 -18.672 1.00 54.51 C ATOM 244 O PRO A 16 -9.768 0.585 -19.545 1.00 41.54 O ATOM 245 CB PRO A 16 -7.142 -1.217 -19.135 1.00 62.41 C ATOM 246 CG PRO A 16 -7.140 -2.498 -18.374 1.00 2.13 C ATOM 247 CD PRO A 16 -7.109 -2.115 -16.920 1.00 22.21 C ATOM 0 HA PRO A 16 -7.573 0.790 -18.320 1.00 74.55 H new ATOM 0 HB2 PRO A 16 -7.618 -1.336 -20.108 1.00 62.41 H new ATOM 0 HB3 PRO A 16 -6.127 -0.863 -19.317 1.00 62.41 H new ATOM 0 HG2 PRO A 16 -8.026 -3.090 -18.603 1.00 2.13 H new ATOM 0 HG3 PRO A 16 -6.274 -3.106 -18.636 1.00 2.13 H new ATOM 0 HD2 PRO A 16 -7.654 -2.830 -16.304 1.00 22.21 H new ATOM 0 HD3 PRO A 16 -6.089 -2.076 -16.536 1.00 22.21 H new ATOM 255 N HIS A 17 -10.204 -1.035 -18.045 1.00 40.34 N ATOM 256 CA HIS A 17 -11.628 -1.089 -18.354 1.00 54.35 C ATOM 257 C HIS A 17 -12.233 0.312 -18.375 1.00 73.24 C ATOM 258 O HIS A 17 -12.713 0.792 -19.403 1.00 32.24 O ATOM 259 CB HIS A 17 -12.361 -1.958 -17.332 1.00 70.12 C ATOM 260 CG HIS A 17 -12.740 -3.309 -17.856 1.00 43.05 C ATOM 261 ND1 HIS A 17 -13.965 -3.893 -17.616 1.00 33.21 N ATOM 262 CD2 HIS A 17 -12.047 -4.191 -18.615 1.00 4.54 C ATOM 263 CE1 HIS A 17 -14.009 -5.076 -18.202 1.00 31.42 C ATOM 264 NE2 HIS A 17 -12.857 -5.281 -18.815 1.00 53.41 N ATOM 0 H HIS A 17 -9.905 -1.687 -17.320 1.00 40.34 H new ATOM 0 HA HIS A 17 -11.743 -1.531 -19.344 1.00 54.35 H new ATOM 0 HB2 HIS A 17 -11.728 -2.083 -16.453 1.00 70.12 H new ATOM 0 HB3 HIS A 17 -13.262 -1.438 -17.005 1.00 70.12 H new ATOM 0 HD2 HIS A 17 -11.044 -4.061 -18.993 1.00 4.54 H new ATOM 0 HE1 HIS A 17 -14.845 -5.760 -18.183 1.00 31.42 H new ATOM 0 HE2 HIS A 17 -12.610 -6.114 -19.350 1.00 53.41 H new ATOM 272 N PRO A 18 -12.212 0.984 -17.215 1.00 22.22 N ATOM 273 CA PRO A 18 -12.754 2.338 -17.074 1.00 53.31 C ATOM 274 C PRO A 18 -11.912 3.379 -17.805 1.00 34.31 C ATOM 275 O PRO A 18 -11.067 4.041 -17.204 1.00 55.02 O ATOM 276 CB PRO A 18 -12.713 2.582 -15.564 1.00 4.05 C ATOM 277 CG PRO A 18 -11.630 1.688 -15.065 1.00 43.54 C ATOM 278 CD PRO A 18 -11.656 0.473 -15.951 1.00 4.25 C ATOM 0 HA PRO A 18 -13.751 2.424 -17.506 1.00 53.31 H new ATOM 0 HB2 PRO A 18 -12.500 3.627 -15.337 1.00 4.05 H new ATOM 0 HB3 PRO A 18 -13.669 2.344 -15.098 1.00 4.05 H new ATOM 0 HG2 PRO A 18 -10.661 2.185 -15.112 1.00 43.54 H new ATOM 0 HG3 PRO A 18 -11.798 1.415 -14.023 1.00 43.54 H new ATOM 0 HD2 PRO A 18 -10.659 0.056 -16.090 1.00 4.25 H new ATOM 0 HD3 PRO A 18 -12.276 -0.318 -15.530 1.00 4.25 H new ATOM 286 N GLY A 19 -12.149 3.518 -19.106 1.00 35.31 N ATOM 287 CA GLY A 19 -11.405 4.480 -19.897 1.00 21.10 C ATOM 288 C GLY A 19 -10.569 3.820 -20.976 1.00 52.41 C ATOM 289 O GLY A 19 -9.712 4.460 -21.586 1.00 4.23 O ATOM 0 H GLY A 19 -12.843 2.981 -19.626 1.00 35.31 H new ATOM 0 HA2 GLY A 19 -12.100 5.182 -20.358 1.00 21.10 H new ATOM 0 HA3 GLY A 19 -10.755 5.060 -19.242 1.00 21.10 H new ATOM 293 N CYS A 20 -10.817 2.537 -21.213 1.00 34.43 N ATOM 294 CA CYS A 20 -10.080 1.788 -22.224 1.00 14.52 C ATOM 295 C CYS A 20 -10.592 0.354 -22.320 1.00 13.11 C ATOM 296 O CYS A 20 -11.423 -0.075 -21.519 1.00 21.20 O ATOM 297 CB CYS A 20 -8.585 1.787 -21.899 1.00 14.43 C ATOM 298 SG CYS A 20 -7.506 1.907 -23.362 1.00 13.15 S ATOM 0 H CYS A 20 -11.524 1.993 -20.718 1.00 34.43 H new ATOM 0 HA CYS A 20 -10.235 2.275 -23.186 1.00 14.52 H new ATOM 0 HB2 CYS A 20 -8.369 2.621 -21.232 1.00 14.43 H new ATOM 0 HB3 CYS A 20 -8.343 0.873 -21.356 1.00 14.43 H new ATOM 303 N VAL A 21 -10.090 -0.383 -23.306 1.00 13.22 N ATOM 304 CA VAL A 21 -10.495 -1.769 -23.506 1.00 61.15 C ATOM 305 C VAL A 21 -9.282 -2.687 -23.602 1.00 22.44 C ATOM 306 O VAL A 21 -9.052 -3.523 -22.726 1.00 44.44 O ATOM 307 CB VAL A 21 -11.346 -1.927 -24.781 1.00 5.41 C ATOM 308 CG1 VAL A 21 -11.901 -3.339 -24.881 1.00 63.13 C ATOM 309 CG2 VAL A 21 -12.469 -0.901 -24.801 1.00 44.35 C ATOM 0 H VAL A 21 -9.402 -0.043 -23.978 1.00 13.22 H new ATOM 0 HA VAL A 21 -11.094 -2.052 -22.640 1.00 61.15 H new ATOM 0 HB VAL A 21 -10.708 -1.751 -25.647 1.00 5.41 H new ATOM 0 HG11 VAL A 21 -12.499 -3.431 -25.788 1.00 63.13 H new ATOM 0 HG12 VAL A 21 -11.077 -4.052 -24.915 1.00 63.13 H new ATOM 0 HG13 VAL A 21 -12.525 -3.547 -24.012 1.00 63.13 H new ATOM 0 HG21 VAL A 21 -13.060 -1.026 -25.708 1.00 44.35 H new ATOM 0 HG22 VAL A 21 -13.107 -1.043 -23.929 1.00 44.35 H new ATOM 0 HG23 VAL A 21 -12.045 0.103 -24.780 1.00 44.35 H new ATOM 319 N HIS A 22 -8.507 -2.527 -24.670 1.00 74.12 N ATOM 320 CA HIS A 22 -7.316 -3.342 -24.880 1.00 4.53 C ATOM 321 C HIS A 22 -6.058 -2.478 -24.865 1.00 1.14 C ATOM 322 O HIS A 22 -6.104 -1.291 -25.183 1.00 53.34 O ATOM 323 CB HIS A 22 -7.414 -4.096 -26.206 1.00 15.01 C ATOM 324 CG HIS A 22 -8.736 -4.768 -26.416 1.00 34.14 C ATOM 325 ND1 HIS A 22 -9.046 -6.002 -25.883 1.00 51.13 N ATOM 326 CD2 HIS A 22 -9.832 -4.371 -27.103 1.00 55.30 C ATOM 327 CE1 HIS A 22 -10.275 -6.335 -26.236 1.00 21.02 C ATOM 328 NE2 HIS A 22 -10.774 -5.362 -26.976 1.00 54.20 N ATOM 0 H HIS A 22 -8.683 -1.840 -25.403 1.00 74.12 H new ATOM 0 HA HIS A 22 -7.251 -4.063 -24.065 1.00 4.53 H new ATOM 0 HB2 HIS A 22 -7.236 -3.399 -27.025 1.00 15.01 H new ATOM 0 HB3 HIS A 22 -6.624 -4.846 -26.248 1.00 15.01 H new ATOM 0 HD2 HIS A 22 -9.945 -3.446 -27.650 1.00 55.30 H new ATOM 0 HE1 HIS A 22 -10.785 -7.248 -25.965 1.00 21.02 H new ATOM 0 HE2 HIS A 22 -11.708 -5.349 -27.387 1.00 54.20 H new ATOM 336 N GLY A 23 -4.934 -3.083 -24.491 1.00 35.21 N ATOM 337 CA GLY A 23 -3.681 -2.354 -24.440 1.00 64.23 C ATOM 338 C GLY A 23 -2.955 -2.539 -23.122 1.00 71.44 C ATOM 339 O GLY A 23 -3.026 -3.607 -22.512 1.00 43.32 O ATOM 0 H GLY A 23 -4.870 -4.065 -24.223 1.00 35.21 H new ATOM 0 HA2 GLY A 23 -3.038 -2.686 -25.255 1.00 64.23 H new ATOM 0 HA3 GLY A 23 -3.875 -1.293 -24.599 1.00 64.23 H new ATOM 343 N ILE A 24 -2.255 -1.499 -22.683 1.00 62.21 N ATOM 344 CA ILE A 24 -1.513 -1.553 -21.430 1.00 10.15 C ATOM 345 C ILE A 24 -1.480 -0.188 -20.751 1.00 51.53 C ATOM 346 O ILE A 24 -2.114 0.762 -21.212 1.00 13.21 O ATOM 347 CB ILE A 24 -0.068 -2.039 -21.651 1.00 14.34 C ATOM 348 CG1 ILE A 24 0.711 -1.024 -22.490 1.00 61.41 C ATOM 349 CG2 ILE A 24 -0.066 -3.404 -22.322 1.00 44.12 C ATOM 350 CD1 ILE A 24 1.940 -0.481 -21.794 1.00 73.44 C ATOM 0 H ILE A 24 -2.186 -0.609 -23.176 1.00 62.21 H new ATOM 0 HA ILE A 24 -2.032 -2.264 -20.787 1.00 10.15 H new ATOM 0 HB ILE A 24 0.422 -2.132 -20.682 1.00 14.34 H new ATOM 0 HG12 ILE A 24 1.011 -1.493 -23.427 1.00 61.41 H new ATOM 0 HG13 ILE A 24 0.052 -0.194 -22.746 1.00 61.41 H new ATOM 0 HG21 ILE A 24 0.962 -3.734 -22.472 1.00 44.12 H new ATOM 0 HG22 ILE A 24 -0.589 -4.121 -21.689 1.00 44.12 H new ATOM 0 HG23 ILE A 24 -0.569 -3.336 -23.286 1.00 44.12 H new ATOM 0 HD11 ILE A 24 2.443 0.232 -22.447 1.00 73.44 H new ATOM 0 HD12 ILE A 24 1.645 0.018 -20.871 1.00 73.44 H new ATOM 0 HD13 ILE A 24 2.619 -1.301 -21.562 1.00 73.44 H new ATOM 362 N CYS A 25 -0.735 -0.095 -19.655 1.00 30.41 N ATOM 363 CA CYS A 25 -0.617 1.154 -18.913 1.00 20.23 C ATOM 364 C CYS A 25 0.403 1.023 -17.786 1.00 25.53 C ATOM 365 O CYS A 25 0.549 -0.043 -17.188 1.00 1.44 O ATOM 366 CB CYS A 25 -1.976 1.561 -18.340 1.00 41.51 C ATOM 367 SG CYS A 25 -2.538 0.527 -16.950 1.00 23.11 S ATOM 0 H CYS A 25 -0.203 -0.871 -19.261 1.00 30.41 H new ATOM 0 HA CYS A 25 -0.274 1.926 -19.602 1.00 20.23 H new ATOM 0 HB2 CYS A 25 -1.923 2.598 -18.009 1.00 41.51 H new ATOM 0 HB3 CYS A 25 -2.721 1.518 -19.135 1.00 41.51 H new ATOM 372 N ASN A 26 1.107 2.114 -17.502 1.00 21.20 N ATOM 373 CA ASN A 26 2.114 2.121 -16.447 1.00 43.02 C ATOM 374 C ASN A 26 1.687 3.022 -15.293 1.00 14.31 C ATOM 375 O ASN A 26 2.114 2.834 -14.155 1.00 21.34 O ATOM 376 CB ASN A 26 3.461 2.589 -17.002 1.00 50.15 C ATOM 377 CG ASN A 26 3.544 4.099 -17.121 1.00 62.44 C ATOM 378 OD1 ASN A 26 4.164 4.765 -16.292 1.00 35.54 O ATOM 379 ND2 ASN A 26 2.918 4.646 -18.157 1.00 65.30 N ATOM 0 H ASN A 26 0.999 3.004 -17.988 1.00 21.20 H new ATOM 0 HA ASN A 26 2.217 1.103 -16.071 1.00 43.02 H new ATOM 0 HB2 ASN A 26 4.261 2.234 -16.353 1.00 50.15 H new ATOM 0 HB3 ASN A 26 3.623 2.141 -17.982 1.00 50.15 H new ATOM 0 HD21 ASN A 26 2.939 5.657 -18.290 1.00 65.30 H new ATOM 0 HD22 ASN A 26 2.416 4.055 -18.820 1.00 65.30 H new ATOM 386 N GLU A 27 0.840 4.001 -15.596 1.00 12.31 N ATOM 387 CA GLU A 27 0.355 4.932 -14.583 1.00 73.42 C ATOM 388 C GLU A 27 -1.110 4.659 -14.251 1.00 44.31 C ATOM 389 O GLU A 27 -1.837 4.021 -15.013 1.00 2.34 O ATOM 390 CB GLU A 27 0.520 6.375 -15.064 1.00 23.15 C ATOM 391 CG GLU A 27 1.750 7.067 -14.499 1.00 73.12 C ATOM 392 CD GLU A 27 2.012 8.411 -15.149 1.00 43.43 C ATOM 393 OE1 GLU A 27 2.343 8.435 -16.353 1.00 63.41 O ATOM 394 OE2 GLU A 27 1.886 9.441 -14.453 1.00 64.14 O ATOM 0 H GLU A 27 0.476 4.170 -16.534 1.00 12.31 H new ATOM 0 HA GLU A 27 0.948 4.788 -13.680 1.00 73.42 H new ATOM 0 HB2 GLU A 27 0.577 6.382 -16.152 1.00 23.15 H new ATOM 0 HB3 GLU A 27 -0.367 6.945 -14.787 1.00 23.15 H new ATOM 0 HG2 GLU A 27 1.624 7.205 -13.425 1.00 73.12 H new ATOM 0 HG3 GLU A 27 2.620 6.425 -14.638 1.00 73.12 H new ATOM 401 N PRO A 28 -1.553 5.154 -13.086 1.00 34.20 N ATOM 402 CA PRO A 28 -2.934 4.977 -12.625 1.00 41.05 C ATOM 403 C PRO A 28 -3.930 5.778 -13.457 1.00 45.32 C ATOM 404 O PRO A 28 -3.746 6.975 -13.678 1.00 51.33 O ATOM 405 CB PRO A 28 -2.897 5.498 -11.187 1.00 13.23 C ATOM 406 CG PRO A 28 -1.760 6.461 -11.161 1.00 74.42 C ATOM 407 CD PRO A 28 -0.742 5.924 -12.129 1.00 1.14 C ATOM 0 HA PRO A 28 -3.262 3.941 -12.709 1.00 41.05 H new ATOM 0 HB2 PRO A 28 -3.834 5.985 -10.918 1.00 13.23 H new ATOM 0 HB3 PRO A 28 -2.744 4.686 -10.476 1.00 13.23 H new ATOM 0 HG2 PRO A 28 -2.087 7.459 -11.452 1.00 74.42 H new ATOM 0 HG3 PRO A 28 -1.340 6.543 -10.158 1.00 74.42 H new ATOM 0 HD2 PRO A 28 -0.194 6.727 -12.622 1.00 1.14 H new ATOM 0 HD3 PRO A 28 -0.005 5.295 -11.629 1.00 1.14 H new ATOM 415 N TRP A 29 -4.983 5.111 -13.915 1.00 3.23 N ATOM 416 CA TRP A 29 -6.008 5.763 -14.722 1.00 60.41 C ATOM 417 C TRP A 29 -5.427 6.263 -16.040 1.00 3.33 C ATOM 418 O TRP A 29 -5.110 7.444 -16.179 1.00 1.33 O ATOM 419 CB TRP A 29 -6.631 6.927 -13.950 1.00 61.11 C ATOM 420 CG TRP A 29 -7.023 6.568 -12.549 1.00 4.34 C ATOM 421 CD1 TRP A 29 -6.722 7.261 -11.411 1.00 1.41 C ATOM 422 CD2 TRP A 29 -7.785 5.429 -12.137 1.00 33.21 C ATOM 423 NE1 TRP A 29 -7.252 6.621 -10.317 1.00 2.24 N ATOM 424 CE2 TRP A 29 -7.910 5.495 -10.735 1.00 44.02 C ATOM 425 CE3 TRP A 29 -8.377 4.360 -12.816 1.00 11.24 C ATOM 426 CZ2 TRP A 29 -8.600 4.533 -10.003 1.00 71.32 C ATOM 427 CZ3 TRP A 29 -9.062 3.406 -12.088 1.00 23.24 C ATOM 428 CH2 TRP A 29 -9.169 3.497 -10.694 1.00 14.45 C ATOM 0 H TRP A 29 -5.150 4.120 -13.742 1.00 3.23 H new ATOM 0 HA TRP A 29 -6.782 5.028 -14.944 1.00 60.41 H new ATOM 0 HB2 TRP A 29 -5.922 7.755 -13.921 1.00 61.11 H new ATOM 0 HB3 TRP A 29 -7.511 7.280 -14.487 1.00 61.11 H new ATOM 0 HD1 TRP A 29 -6.151 8.177 -11.376 1.00 1.41 H new ATOM 0 HE1 TRP A 29 -7.169 6.934 -9.350 1.00 2.24 H new ATOM 0 HE3 TRP A 29 -8.300 4.281 -13.890 1.00 11.24 H new ATOM 0 HZ2 TRP A 29 -8.684 4.601 -8.928 1.00 71.32 H new ATOM 0 HZ3 TRP A 29 -9.523 2.576 -12.602 1.00 23.24 H new ATOM 0 HH2 TRP A 29 -9.711 2.735 -10.154 1.00 14.45 H new ATOM 439 N GLN A 30 -5.290 5.358 -17.003 1.00 63.02 N ATOM 440 CA GLN A 30 -4.746 5.710 -18.309 1.00 64.35 C ATOM 441 C GLN A 30 -5.288 4.783 -19.393 1.00 15.44 C ATOM 442 O GLN A 30 -6.082 3.884 -19.115 1.00 32.14 O ATOM 443 CB GLN A 30 -3.218 5.643 -18.284 1.00 4.33 C ATOM 444 CG GLN A 30 -2.552 7.003 -18.143 1.00 21.44 C ATOM 445 CD GLN A 30 -1.933 7.487 -19.439 1.00 61.30 C ATOM 446 OE1 GLN A 30 -0.731 7.336 -19.661 1.00 10.43 O ATOM 447 NE2 GLN A 30 -2.753 8.072 -20.305 1.00 24.25 N ATOM 0 H GLN A 30 -5.548 4.376 -16.904 1.00 63.02 H new ATOM 0 HA GLN A 30 -5.055 6.730 -18.539 1.00 64.35 H new ATOM 0 HB2 GLN A 30 -2.904 5.006 -17.457 1.00 4.33 H new ATOM 0 HB3 GLN A 30 -2.868 5.170 -19.201 1.00 4.33 H new ATOM 0 HG2 GLN A 30 -3.289 7.731 -17.803 1.00 21.44 H new ATOM 0 HG3 GLN A 30 -1.781 6.948 -17.375 1.00 21.44 H new ATOM 0 HE21 GLN A 30 -3.742 8.176 -20.080 1.00 24.25 H new ATOM 0 HE22 GLN A 30 -2.393 8.417 -21.195 1.00 24.25 H new ATOM 456 N CYS A 31 -4.856 5.009 -20.629 1.00 0.24 N ATOM 457 CA CYS A 31 -5.299 4.196 -21.755 1.00 4.03 C ATOM 458 C CYS A 31 -4.279 4.237 -22.890 1.00 12.45 C ATOM 459 O CYS A 31 -4.221 5.203 -23.652 1.00 3.44 O ATOM 460 CB CYS A 31 -6.659 4.682 -22.258 1.00 41.35 C ATOM 461 SG CYS A 31 -7.235 3.845 -23.770 1.00 62.32 S ATOM 0 H CYS A 31 -4.199 5.749 -20.876 1.00 0.24 H new ATOM 0 HA CYS A 31 -5.394 3.166 -21.412 1.00 4.03 H new ATOM 0 HB2 CYS A 31 -7.399 4.537 -21.471 1.00 41.35 H new ATOM 0 HB3 CYS A 31 -6.602 5.754 -22.448 1.00 41.35 H new ATOM 466 N LEU A 32 -3.478 3.183 -22.996 1.00 2.41 N ATOM 467 CA LEU A 32 -2.460 3.098 -24.038 1.00 32.03 C ATOM 468 C LEU A 32 -2.836 2.051 -25.081 1.00 61.04 C ATOM 469 O LEU A 32 -3.516 1.071 -24.776 1.00 61.23 O ATOM 470 CB LEU A 32 -1.101 2.758 -23.424 1.00 20.11 C ATOM 471 CG LEU A 32 -0.640 3.656 -22.275 1.00 64.24 C ATOM 472 CD1 LEU A 32 0.677 3.155 -21.702 1.00 40.12 C ATOM 473 CD2 LEU A 32 -0.505 5.097 -22.746 1.00 62.31 C ATOM 0 H LEU A 32 -3.513 2.376 -22.374 1.00 2.41 H new ATOM 0 HA LEU A 32 -2.396 4.068 -24.530 1.00 32.03 H new ATOM 0 HB2 LEU A 32 -1.134 1.730 -23.064 1.00 20.11 H new ATOM 0 HB3 LEU A 32 -0.349 2.796 -24.212 1.00 20.11 H new ATOM 0 HG LEU A 32 -1.392 3.621 -21.487 1.00 64.24 H new ATOM 0 HD11 LEU A 32 0.990 3.806 -20.886 1.00 40.12 H new ATOM 0 HD12 LEU A 32 0.548 2.140 -21.327 1.00 40.12 H new ATOM 0 HD13 LEU A 32 1.438 3.160 -22.482 1.00 40.12 H new ATOM 0 HD21 LEU A 32 -0.176 5.722 -21.916 1.00 62.31 H new ATOM 0 HD22 LEU A 32 0.227 5.149 -23.552 1.00 62.31 H new ATOM 0 HD23 LEU A 32 -1.469 5.453 -23.108 1.00 62.31 H new ATOM 485 N CYS A 33 -2.387 2.264 -26.314 1.00 20.02 N ATOM 486 CA CYS A 33 -2.674 1.339 -27.403 1.00 62.42 C ATOM 487 C CYS A 33 -1.958 1.765 -28.682 1.00 15.31 C ATOM 488 O CYS A 33 -1.579 2.926 -28.834 1.00 70.13 O ATOM 489 CB CYS A 33 -4.182 1.261 -27.651 1.00 4.21 C ATOM 490 SG CYS A 33 -5.001 2.884 -27.760 1.00 55.20 S ATOM 0 H CYS A 33 -1.823 3.070 -26.583 1.00 20.02 H new ATOM 0 HA CYS A 33 -2.309 0.353 -27.114 1.00 62.42 H new ATOM 0 HB2 CYS A 33 -4.360 0.713 -28.577 1.00 4.21 H new ATOM 0 HB3 CYS A 33 -4.643 0.687 -26.847 1.00 4.21 H new ATOM 495 N GLU A 34 -1.779 0.818 -29.597 1.00 42.12 N ATOM 496 CA GLU A 34 -1.109 1.096 -30.862 1.00 43.31 C ATOM 497 C GLU A 34 -1.813 2.221 -31.615 1.00 54.02 C ATOM 498 O GLU A 34 -3.020 2.422 -31.469 1.00 63.11 O ATOM 499 CB GLU A 34 -1.065 -0.164 -31.729 1.00 44.53 C ATOM 500 CG GLU A 34 0.334 -0.536 -32.191 1.00 42.22 C ATOM 501 CD GLU A 34 0.356 -1.080 -33.606 1.00 52.04 C ATOM 502 OE1 GLU A 34 -0.304 -2.111 -33.855 1.00 25.32 O ATOM 503 OE2 GLU A 34 1.032 -0.476 -34.465 1.00 15.51 O ATOM 0 H GLU A 34 -2.088 -0.148 -29.486 1.00 42.12 H new ATOM 0 HA GLU A 34 -0.089 1.412 -30.642 1.00 43.31 H new ATOM 0 HB2 GLU A 34 -1.486 -0.997 -31.166 1.00 44.53 H new ATOM 0 HB3 GLU A 34 -1.700 -0.016 -32.603 1.00 44.53 H new ATOM 0 HG2 GLU A 34 0.977 0.342 -32.133 1.00 42.22 H new ATOM 0 HG3 GLU A 34 0.750 -1.281 -31.513 1.00 42.22 H new ATOM 510 N THR A 35 -1.052 2.953 -32.422 1.00 5.42 N ATOM 511 CA THR A 35 -1.601 4.059 -33.197 1.00 23.23 C ATOM 512 C THR A 35 -2.736 3.588 -34.098 1.00 61.54 C ATOM 513 O THR A 35 -3.706 4.311 -34.321 1.00 3.15 O ATOM 514 CB THR A 35 -0.518 4.731 -34.062 1.00 71.32 C ATOM 515 OG1 THR A 35 0.537 5.226 -33.230 1.00 54.20 O ATOM 516 CG2 THR A 35 -1.108 5.873 -34.876 1.00 64.42 C ATOM 0 H THR A 35 -0.053 2.800 -32.556 1.00 5.42 H new ATOM 0 HA THR A 35 -1.986 4.786 -32.482 1.00 23.23 H new ATOM 0 HB THR A 35 -0.118 3.985 -34.749 1.00 71.32 H new ATOM 0 HG1 THR A 35 1.222 5.650 -33.788 1.00 54.20 H new ATOM 0 HG21 THR A 35 -0.325 6.333 -35.479 1.00 64.42 H new ATOM 0 HG22 THR A 35 -1.890 5.488 -35.530 1.00 64.42 H new ATOM 0 HG23 THR A 35 -1.532 6.618 -34.203 1.00 64.42 H new ATOM 524 N ASN A 36 -2.609 2.370 -34.615 1.00 25.41 N ATOM 525 CA ASN A 36 -3.625 1.802 -35.493 1.00 60.41 C ATOM 526 C ASN A 36 -5.000 1.846 -34.834 1.00 30.05 C ATOM 527 O ASN A 36 -6.000 2.160 -35.480 1.00 4.12 O ATOM 528 CB ASN A 36 -3.267 0.359 -35.856 1.00 31.14 C ATOM 529 CG ASN A 36 -2.804 0.222 -37.293 1.00 70.21 C ATOM 530 OD1 ASN A 36 -3.585 -0.131 -38.178 1.00 4.35 O ATOM 531 ND2 ASN A 36 -1.528 0.500 -37.533 1.00 1.45 N ATOM 0 H ASN A 36 -1.812 1.758 -34.441 1.00 25.41 H new ATOM 0 HA ASN A 36 -3.659 2.401 -36.403 1.00 60.41 H new ATOM 0 HB2 ASN A 36 -2.482 0.004 -35.189 1.00 31.14 H new ATOM 0 HB3 ASN A 36 -4.136 -0.279 -35.695 1.00 31.14 H new ATOM 0 HD21 ASN A 36 -1.159 0.425 -38.481 1.00 1.45 H new ATOM 0 HD22 ASN A 36 -0.917 0.789 -36.769 1.00 1.45 H new ATOM 538 N TRP A 37 -5.042 1.530 -33.544 1.00 42.13 N ATOM 539 CA TRP A 37 -6.294 1.534 -32.797 1.00 12.42 C ATOM 540 C TRP A 37 -6.976 2.895 -32.885 1.00 53.14 C ATOM 541 O TRP A 37 -6.325 3.934 -32.785 1.00 12.12 O ATOM 542 CB TRP A 37 -6.039 1.172 -31.333 1.00 14.22 C ATOM 543 CG TRP A 37 -5.764 -0.286 -31.121 1.00 3.31 C ATOM 544 CD1 TRP A 37 -4.591 -0.942 -31.364 1.00 41.22 C ATOM 545 CD2 TRP A 37 -6.680 -1.268 -30.625 1.00 3.24 C ATOM 546 NE1 TRP A 37 -4.723 -2.273 -31.049 1.00 3.20 N ATOM 547 CE2 TRP A 37 -5.994 -2.498 -30.592 1.00 73.13 C ATOM 548 CE3 TRP A 37 -8.011 -1.227 -30.202 1.00 72.54 C ATOM 549 CZ2 TRP A 37 -6.597 -3.675 -30.156 1.00 15.41 C ATOM 550 CZ3 TRP A 37 -8.608 -2.396 -29.770 1.00 35.11 C ATOM 551 CH2 TRP A 37 -7.902 -3.606 -29.748 1.00 70.04 C ATOM 0 H TRP A 37 -4.224 1.268 -32.994 1.00 42.13 H new ATOM 0 HA TRP A 37 -6.954 0.788 -33.239 1.00 12.42 H new ATOM 0 HB2 TRP A 37 -5.192 1.751 -30.965 1.00 14.22 H new ATOM 0 HB3 TRP A 37 -6.906 1.461 -30.738 1.00 14.22 H new ATOM 0 HD1 TRP A 37 -3.692 -0.482 -31.747 1.00 41.22 H new ATOM 0 HE1 TRP A 37 -3.993 -2.979 -31.141 1.00 3.20 H new ATOM 0 HE3 TRP A 37 -8.563 -0.299 -30.212 1.00 72.54 H new ATOM 0 HZ2 TRP A 37 -6.055 -4.609 -30.140 1.00 15.41 H new ATOM 0 HZ3 TRP A 37 -9.637 -2.377 -29.443 1.00 35.11 H new ATOM 0 HH2 TRP A 37 -8.397 -4.502 -29.402 1.00 70.04 H new ATOM 562 N GLY A 38 -8.292 2.882 -33.074 1.00 75.31 N ATOM 563 CA GLY A 38 -9.040 4.121 -33.173 1.00 14.52 C ATOM 564 C GLY A 38 -9.932 4.358 -31.970 1.00 2.11 C ATOM 565 O GLY A 38 -10.138 3.460 -31.155 1.00 30.11 O ATOM 0 H GLY A 38 -8.853 2.035 -33.160 1.00 75.31 H new ATOM 0 HA2 GLY A 38 -8.345 4.954 -33.276 1.00 14.52 H new ATOM 0 HA3 GLY A 38 -9.650 4.102 -34.076 1.00 14.52 H new ATOM 569 N GLY A 39 -10.461 5.573 -31.857 1.00 74.42 N ATOM 570 CA GLY A 39 -11.328 5.903 -30.741 1.00 42.40 C ATOM 571 C GLY A 39 -10.571 6.528 -29.585 1.00 75.42 C ATOM 572 O GLY A 39 -9.425 6.947 -29.741 1.00 10.15 O ATOM 0 H GLY A 39 -10.305 6.334 -32.518 1.00 74.42 H new ATOM 0 HA2 GLY A 39 -12.103 6.591 -31.078 1.00 42.40 H new ATOM 0 HA3 GLY A 39 -11.831 5.000 -30.396 1.00 42.40 H new ATOM 576 N GLN A 40 -11.215 6.591 -28.424 1.00 71.40 N ATOM 577 CA GLN A 40 -10.596 7.171 -27.238 1.00 63.24 C ATOM 578 C GLN A 40 -10.254 6.090 -26.218 1.00 75.31 C ATOM 579 O GLN A 40 -9.235 6.169 -25.532 1.00 23.42 O ATOM 580 CB GLN A 40 -11.525 8.209 -26.608 1.00 35.25 C ATOM 581 CG GLN A 40 -10.906 9.593 -26.497 1.00 74.21 C ATOM 582 CD GLN A 40 -10.765 10.056 -25.061 1.00 20.04 C ATOM 583 OE1 GLN A 40 -10.615 9.245 -24.146 1.00 75.45 O ATOM 584 NE2 GLN A 40 -10.811 11.367 -24.854 1.00 32.23 N ATOM 0 H GLN A 40 -12.165 6.248 -28.279 1.00 71.40 H new ATOM 0 HA GLN A 40 -9.671 7.660 -27.544 1.00 63.24 H new ATOM 0 HB2 GLN A 40 -12.437 8.275 -27.201 1.00 35.25 H new ATOM 0 HB3 GLN A 40 -11.815 7.869 -25.614 1.00 35.25 H new ATOM 0 HG2 GLN A 40 -9.924 9.587 -26.971 1.00 74.21 H new ATOM 0 HG3 GLN A 40 -11.520 10.307 -27.046 1.00 74.21 H new ATOM 0 HE21 GLN A 40 -10.937 12.003 -25.641 1.00 32.23 H new ATOM 0 HE22 GLN A 40 -10.721 11.737 -23.908 1.00 32.23 H new ATOM 593 N LEU A 41 -11.114 5.081 -26.123 1.00 65.10 N ATOM 594 CA LEU A 41 -10.903 3.983 -25.186 1.00 34.12 C ATOM 595 C LEU A 41 -10.216 2.806 -25.871 1.00 13.01 C ATOM 596 O LEU A 41 -10.329 1.663 -25.427 1.00 2.14 O ATOM 597 CB LEU A 41 -12.238 3.532 -24.590 1.00 54.40 C ATOM 598 CG LEU A 41 -13.241 4.643 -24.275 1.00 34.44 C ATOM 599 CD1 LEU A 41 -14.519 4.058 -23.692 1.00 4.25 C ATOM 600 CD2 LEU A 41 -12.631 5.656 -23.318 1.00 13.52 C ATOM 0 H LEU A 41 -11.963 5.001 -26.683 1.00 65.10 H new ATOM 0 HA LEU A 41 -10.256 4.341 -24.385 1.00 34.12 H new ATOM 0 HB2 LEU A 41 -12.706 2.834 -25.284 1.00 54.40 H new ATOM 0 HB3 LEU A 41 -12.036 2.981 -23.671 1.00 54.40 H new ATOM 0 HG LEU A 41 -13.491 5.156 -25.204 1.00 34.44 H new ATOM 0 HD11 LEU A 41 -15.221 4.863 -23.474 1.00 4.25 H new ATOM 0 HD12 LEU A 41 -14.966 3.371 -24.411 1.00 4.25 H new ATOM 0 HD13 LEU A 41 -14.287 3.520 -22.773 1.00 4.25 H new ATOM 0 HD21 LEU A 41 -13.359 6.439 -23.105 1.00 13.52 H new ATOM 0 HD22 LEU A 41 -12.352 5.157 -22.390 1.00 13.52 H new ATOM 0 HD23 LEU A 41 -11.745 6.098 -23.773 1.00 13.52 H new ATOM 612 N CYS A 42 -9.503 3.093 -26.954 1.00 44.44 N ATOM 613 CA CYS A 42 -8.795 2.060 -27.701 1.00 10.13 C ATOM 614 C CYS A 42 -9.734 0.915 -28.068 1.00 30.55 C ATOM 615 O CYS A 42 -9.627 -0.186 -27.527 1.00 75.50 O ATOM 616 CB CYS A 42 -7.617 1.527 -26.883 1.00 32.23 C ATOM 617 SG CYS A 42 -6.468 2.817 -26.305 1.00 72.02 S ATOM 0 H CYS A 42 -9.400 4.034 -27.335 1.00 44.44 H new ATOM 0 HA CYS A 42 -8.417 2.506 -28.621 1.00 10.13 H new ATOM 0 HB2 CYS A 42 -8.004 0.986 -26.019 1.00 32.23 H new ATOM 0 HB3 CYS A 42 -7.064 0.808 -27.488 1.00 32.23 H new ATOM 622 N ASP A 43 -10.652 1.182 -28.989 1.00 55.12 N ATOM 623 CA ASP A 43 -11.610 0.174 -29.430 1.00 23.01 C ATOM 624 C ASP A 43 -11.579 0.023 -30.948 1.00 34.44 C ATOM 625 O ASP A 43 -11.142 0.923 -31.664 1.00 2.32 O ATOM 626 CB ASP A 43 -13.021 0.544 -28.970 1.00 4.20 C ATOM 627 CG ASP A 43 -13.652 1.613 -29.840 1.00 45.14 C ATOM 628 OD1 ASP A 43 -14.229 1.259 -30.889 1.00 61.03 O ATOM 629 OD2 ASP A 43 -13.567 2.804 -29.473 1.00 72.02 O ATOM 0 H ASP A 43 -10.754 2.088 -29.446 1.00 55.12 H new ATOM 0 HA ASP A 43 -11.329 -0.779 -28.982 1.00 23.01 H new ATOM 0 HB2 ASP A 43 -13.649 -0.347 -28.981 1.00 4.20 H new ATOM 0 HB3 ASP A 43 -12.984 0.894 -27.939 1.00 4.20 H new ATOM 634 N LYS A 44 -12.046 -1.123 -31.432 1.00 73.11 N ATOM 635 CA LYS A 44 -12.073 -1.394 -32.865 1.00 35.15 C ATOM 636 C LYS A 44 -12.992 -0.413 -33.586 1.00 61.35 C ATOM 637 O LYS A 44 -14.153 -0.720 -33.859 1.00 63.51 O ATOM 638 CB LYS A 44 -12.537 -2.829 -33.124 1.00 73.23 C ATOM 639 CG LYS A 44 -11.708 -3.877 -32.401 1.00 54.42 C ATOM 640 CD LYS A 44 -10.254 -3.836 -32.838 1.00 43.33 C ATOM 641 CE LYS A 44 -9.716 -5.231 -33.118 1.00 13.12 C ATOM 642 NZ LYS A 44 -8.257 -5.330 -32.838 1.00 40.50 N ATOM 0 H LYS A 44 -12.411 -1.879 -30.853 1.00 73.11 H new ATOM 0 HA LYS A 44 -11.062 -1.270 -33.253 1.00 35.15 H new ATOM 0 HB2 LYS A 44 -13.578 -2.926 -32.817 1.00 73.23 H new ATOM 0 HB3 LYS A 44 -12.501 -3.026 -34.196 1.00 73.23 H new ATOM 0 HG2 LYS A 44 -11.770 -3.713 -31.325 1.00 54.42 H new ATOM 0 HG3 LYS A 44 -12.120 -4.867 -32.597 1.00 54.42 H new ATOM 0 HD2 LYS A 44 -10.159 -3.222 -33.734 1.00 43.33 H new ATOM 0 HD3 LYS A 44 -9.653 -3.362 -32.062 1.00 43.33 H new ATOM 0 HE2 LYS A 44 -10.253 -5.957 -32.507 1.00 13.12 H new ATOM 0 HE3 LYS A 44 -9.904 -5.490 -34.160 1.00 13.12 H new ATOM 0 HZ1 LYS A 44 -7.986 -6.331 -32.759 1.00 40.50 H new ATOM 0 HZ2 LYS A 44 -7.724 -4.887 -33.613 1.00 40.50 H new ATOM 0 HZ3 LYS A 44 -8.041 -4.842 -31.946 1.00 40.50 H new