USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=4 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= -1.84 K(o=-1.8,f=-4.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.014) USER MOD Single : A 22 HIS : no HD1:sc= -3.24! C(o=-3.2!,f=-3.5!) USER MOD Single : A 26 ASN : amide:sc= -0.469 K(o=-0.47,f=-3.9!) USER MOD Single : A 30 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.011) 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=-0.00859 K(o=-0.0086,f=-1.4) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N TYR A 4 -5.511 1.566 -3.979 1.00 60.14 N ATOM 53 CA TYR A 4 -6.495 2.226 -4.828 1.00 54.24 C ATOM 54 C TYR A 4 -5.966 2.390 -6.250 1.00 13.00 C ATOM 55 O TYR A 4 -4.796 2.709 -6.456 1.00 72.13 O ATOM 56 CB TYR A 4 -6.865 3.593 -4.249 1.00 63.21 C ATOM 57 CG TYR A 4 -8.091 4.208 -4.884 1.00 52.30 C ATOM 58 CD1 TYR A 4 -9.226 3.446 -5.132 1.00 11.21 C ATOM 59 CD2 TYR A 4 -8.115 5.553 -5.235 1.00 72.51 C ATOM 60 CE1 TYR A 4 -10.348 4.004 -5.712 1.00 54.45 C ATOM 61 CE2 TYR A 4 -9.234 6.119 -5.815 1.00 3.52 C ATOM 62 CZ TYR A 4 -10.348 5.341 -6.052 1.00 5.21 C ATOM 63 OH TYR A 4 -11.464 5.901 -6.629 1.00 51.31 O ATOM 0 HA TYR A 4 -7.386 1.600 -4.861 1.00 54.24 H new ATOM 0 HB2 TYR A 4 -7.034 3.490 -3.177 1.00 63.21 H new ATOM 0 HB3 TYR A 4 -6.022 4.272 -4.375 1.00 63.21 H new ATOM 0 HD1 TYR A 4 -9.231 2.399 -4.867 1.00 11.21 H new ATOM 0 HD2 TYR A 4 -7.245 6.165 -5.051 1.00 72.51 H new ATOM 0 HE1 TYR A 4 -11.221 3.397 -5.899 1.00 54.45 H new ATOM 0 HE2 TYR A 4 -9.236 7.166 -6.082 1.00 3.52 H new ATOM 0 HH TYR A 4 -11.299 6.851 -6.805 1.00 51.31 H new ATOM 73 N GLY A 5 -6.839 2.170 -7.229 1.00 32.55 N ATOM 74 CA GLY A 5 -6.443 2.298 -8.619 1.00 31.43 C ATOM 75 C GLY A 5 -5.474 1.214 -9.048 1.00 5.25 C ATOM 76 O GLY A 5 -4.722 1.389 -10.007 1.00 73.20 O ATOM 0 H GLY A 5 -7.813 1.905 -7.084 1.00 32.55 H new ATOM 0 HA2 GLY A 5 -7.330 2.259 -9.251 1.00 31.43 H new ATOM 0 HA3 GLY A 5 -5.983 3.274 -8.774 1.00 31.43 H new ATOM 80 N TRP A 6 -5.488 0.094 -8.335 1.00 33.22 N ATOM 81 CA TRP A 6 -4.602 -1.022 -8.646 1.00 42.33 C ATOM 82 C TRP A 6 -5.213 -2.344 -8.197 1.00 61.54 C ATOM 83 O TRP A 6 -5.100 -2.726 -7.033 1.00 15.12 O ATOM 84 CB TRP A 6 -3.241 -0.821 -7.977 1.00 33.02 C ATOM 85 CG TRP A 6 -2.442 0.296 -8.578 1.00 34.50 C ATOM 86 CD1 TRP A 6 -1.998 1.420 -7.943 1.00 22.34 C ATOM 87 CD2 TRP A 6 -1.995 0.396 -9.934 1.00 74.35 C ATOM 88 NE1 TRP A 6 -1.301 2.213 -8.822 1.00 73.34 N ATOM 89 CE2 TRP A 6 -1.285 1.606 -10.051 1.00 2.44 C ATOM 90 CE3 TRP A 6 -2.124 -0.420 -11.062 1.00 34.24 C ATOM 91 CZ2 TRP A 6 -0.708 2.019 -11.249 1.00 30.41 C ATOM 92 CZ3 TRP A 6 -1.552 -0.010 -12.250 1.00 43.52 C ATOM 93 CH2 TRP A 6 -0.850 1.200 -12.337 1.00 10.35 C ATOM 0 H TRP A 6 -6.103 -0.066 -7.537 1.00 33.22 H new ATOM 0 HA TRP A 6 -4.466 -1.055 -9.727 1.00 42.33 H new ATOM 0 HB2 TRP A 6 -3.392 -0.620 -6.916 1.00 33.02 H new ATOM 0 HB3 TRP A 6 -2.669 -1.746 -8.048 1.00 33.02 H new ATOM 0 HD1 TRP A 6 -2.170 1.652 -6.902 1.00 22.34 H new ATOM 0 HE1 TRP A 6 -0.866 3.108 -8.597 1.00 73.34 H new ATOM 0 HE3 TRP A 6 -2.662 -1.355 -11.005 1.00 34.24 H new ATOM 0 HZ2 TRP A 6 -0.168 2.952 -11.318 1.00 30.41 H new ATOM 0 HZ3 TRP A 6 -1.647 -0.632 -13.127 1.00 43.52 H new ATOM 0 HH2 TRP A 6 -0.413 1.492 -13.280 1.00 10.35 H new ATOM 104 N GLN A 7 -5.859 -3.039 -9.128 1.00 61.23 N ATOM 105 CA GLN A 7 -6.488 -4.320 -8.826 1.00 42.53 C ATOM 106 C GLN A 7 -5.653 -5.477 -9.365 1.00 53.44 C ATOM 107 O GLN A 7 -4.524 -5.284 -9.814 1.00 71.53 O ATOM 108 CB GLN A 7 -7.897 -4.372 -9.419 1.00 40.12 C ATOM 109 CG GLN A 7 -7.916 -4.438 -10.938 1.00 30.32 C ATOM 110 CD GLN A 7 -9.305 -4.682 -11.494 1.00 12.51 C ATOM 111 OE1 GLN A 7 -9.771 -3.955 -12.372 1.00 0.41 O ATOM 112 NE2 GLN A 7 -9.976 -5.708 -10.985 1.00 24.44 N ATOM 0 H GLN A 7 -5.961 -2.737 -10.097 1.00 61.23 H new ATOM 0 HA GLN A 7 -6.554 -4.418 -7.742 1.00 42.53 H new ATOM 0 HB2 GLN A 7 -8.419 -5.242 -9.019 1.00 40.12 H new ATOM 0 HB3 GLN A 7 -8.451 -3.491 -9.095 1.00 40.12 H new ATOM 0 HG2 GLN A 7 -7.525 -3.505 -11.343 1.00 30.32 H new ATOM 0 HG3 GLN A 7 -7.250 -5.234 -11.272 1.00 30.32 H new ATOM 0 HE21 GLN A 7 -9.552 -6.285 -10.259 1.00 24.44 H new ATOM 0 HE22 GLN A 7 -10.916 -5.920 -11.320 1.00 24.44 H new ATOM 121 N GLY A 8 -6.217 -6.680 -9.317 1.00 54.24 N ATOM 122 CA GLY A 8 -5.511 -7.850 -9.804 1.00 22.44 C ATOM 123 C GLY A 8 -4.856 -8.638 -8.686 1.00 41.13 C ATOM 124 O GLY A 8 -5.265 -8.544 -7.528 1.00 61.41 O ATOM 0 H GLY A 8 -7.150 -6.865 -8.949 1.00 54.24 H new ATOM 0 HA2 GLY A 8 -6.208 -8.495 -10.339 1.00 22.44 H new ATOM 0 HA3 GLY A 8 -4.750 -7.540 -10.520 1.00 22.44 H new ATOM 128 N LEU A 9 -3.838 -9.418 -9.032 1.00 44.44 N ATOM 129 CA LEU A 9 -3.125 -10.227 -8.050 1.00 11.12 C ATOM 130 C LEU A 9 -1.875 -9.507 -7.555 1.00 1.32 C ATOM 131 O LEU A 9 -1.725 -9.253 -6.359 1.00 41.54 O ATOM 132 CB LEU A 9 -2.743 -11.579 -8.654 1.00 61.12 C ATOM 133 CG LEU A 9 -2.604 -12.740 -7.669 1.00 14.25 C ATOM 134 CD1 LEU A 9 -3.954 -13.398 -7.425 1.00 42.35 C ATOM 135 CD2 LEU A 9 -1.597 -13.758 -8.182 1.00 72.41 C ATOM 0 H LEU A 9 -3.488 -9.507 -9.986 1.00 44.44 H new ATOM 0 HA LEU A 9 -3.788 -10.390 -7.200 1.00 11.12 H new ATOM 0 HB2 LEU A 9 -3.494 -11.847 -9.397 1.00 61.12 H new ATOM 0 HB3 LEU A 9 -1.797 -11.463 -9.184 1.00 61.12 H new ATOM 0 HG LEU A 9 -2.239 -12.345 -6.721 1.00 14.25 H new ATOM 0 HD11 LEU A 9 -3.835 -14.222 -6.721 1.00 42.35 H new ATOM 0 HD12 LEU A 9 -4.647 -12.665 -7.012 1.00 42.35 H new ATOM 0 HD13 LEU A 9 -4.349 -13.779 -8.367 1.00 42.35 H new ATOM 0 HD21 LEU A 9 -1.511 -14.577 -7.468 1.00 72.41 H new ATOM 0 HD22 LEU A 9 -1.932 -14.148 -9.143 1.00 72.41 H new ATOM 0 HD23 LEU A 9 -0.625 -13.279 -8.303 1.00 72.41 H new ATOM 147 N TYR A 10 -0.982 -9.179 -8.481 1.00 44.25 N ATOM 148 CA TYR A 10 0.256 -8.488 -8.140 1.00 11.35 C ATOM 149 C TYR A 10 0.123 -6.985 -8.370 1.00 35.42 C ATOM 150 O TYR A 10 1.113 -6.290 -8.599 1.00 55.02 O ATOM 151 CB TYR A 10 1.418 -9.040 -8.966 1.00 24.41 C ATOM 152 CG TYR A 10 2.051 -10.277 -8.369 1.00 70.44 C ATOM 153 CD1 TYR A 10 1.321 -11.449 -8.215 1.00 21.44 C ATOM 154 CD2 TYR A 10 3.379 -10.274 -7.962 1.00 23.34 C ATOM 155 CE1 TYR A 10 1.895 -12.581 -7.669 1.00 71.54 C ATOM 156 CE2 TYR A 10 3.962 -11.402 -7.417 1.00 31.32 C ATOM 157 CZ TYR A 10 3.216 -12.553 -7.272 1.00 75.13 C ATOM 158 OH TYR A 10 3.791 -13.679 -6.730 1.00 62.31 O ATOM 0 H TYR A 10 -1.092 -9.381 -9.475 1.00 44.25 H new ATOM 0 HA TYR A 10 0.457 -8.659 -7.083 1.00 11.35 H new ATOM 0 HB2 TYR A 10 1.061 -9.273 -9.969 1.00 24.41 H new ATOM 0 HB3 TYR A 10 2.179 -8.266 -9.070 1.00 24.41 H new ATOM 0 HD1 TYR A 10 0.287 -11.476 -8.527 1.00 21.44 H new ATOM 0 HD2 TYR A 10 3.966 -9.374 -8.073 1.00 23.34 H new ATOM 0 HE1 TYR A 10 1.313 -13.483 -7.554 1.00 71.54 H new ATOM 0 HE2 TYR A 10 4.996 -11.382 -7.106 1.00 31.32 H new ATOM 0 HH TYR A 10 4.726 -13.492 -6.504 1.00 62.31 H new ATOM 168 N CYS A 11 -1.109 -6.491 -8.306 1.00 52.13 N ATOM 169 CA CYS A 11 -1.375 -5.072 -8.507 1.00 53.32 C ATOM 170 C CYS A 11 -0.746 -4.579 -9.807 1.00 50.02 C ATOM 171 O CYS A 11 0.083 -3.669 -9.802 1.00 13.42 O ATOM 172 CB CYS A 11 -0.838 -4.259 -7.328 1.00 12.34 C ATOM 173 SG CYS A 11 -1.755 -4.509 -5.773 1.00 51.25 S ATOM 0 H CYS A 11 -1.939 -7.053 -8.116 1.00 52.13 H new ATOM 0 HA CYS A 11 -2.455 -4.936 -8.572 1.00 53.32 H new ATOM 0 HB2 CYS A 11 0.208 -4.520 -7.167 1.00 12.34 H new ATOM 0 HB3 CYS A 11 -0.866 -3.201 -7.588 1.00 12.34 H new ATOM 0 HG CYS A 11 -1.225 -3.782 -4.835 1.00 51.25 H new ATOM 178 N ASP A 12 -1.146 -5.187 -10.919 1.00 2.43 N ATOM 179 CA ASP A 12 -0.623 -4.810 -12.227 1.00 2.42 C ATOM 180 C ASP A 12 -1.755 -4.423 -13.174 1.00 24.32 C ATOM 181 O ASP A 12 -1.648 -4.594 -14.388 1.00 71.15 O ATOM 182 CB ASP A 12 0.190 -5.959 -12.825 1.00 40.43 C ATOM 183 CG ASP A 12 1.425 -5.474 -13.558 1.00 5.30 C ATOM 184 OD1 ASP A 12 2.271 -4.810 -12.922 1.00 21.45 O ATOM 185 OD2 ASP A 12 1.547 -5.758 -14.768 1.00 23.24 O ATOM 0 H ASP A 12 -1.831 -5.943 -10.940 1.00 2.43 H new ATOM 0 HA ASP A 12 0.028 -3.945 -12.096 1.00 2.42 H new ATOM 0 HB2 ASP A 12 0.488 -6.642 -12.029 1.00 40.43 H new ATOM 0 HB3 ASP A 12 -0.438 -6.525 -13.513 1.00 40.43 H new ATOM 190 N LYS A 13 -2.839 -3.903 -12.610 1.00 52.40 N ATOM 191 CA LYS A 13 -3.992 -3.491 -13.403 1.00 22.52 C ATOM 192 C LYS A 13 -4.616 -2.220 -12.836 1.00 74.43 C ATOM 193 O LYS A 13 -4.998 -2.172 -11.666 1.00 45.24 O ATOM 194 CB LYS A 13 -5.035 -4.611 -13.443 1.00 3.23 C ATOM 195 CG LYS A 13 -4.954 -5.473 -14.691 1.00 13.14 C ATOM 196 CD LYS A 13 -5.663 -6.803 -14.496 1.00 51.22 C ATOM 197 CE LYS A 13 -5.728 -7.595 -15.793 1.00 43.32 C ATOM 198 NZ LYS A 13 -4.396 -8.140 -16.177 1.00 33.52 N ATOM 0 H LYS A 13 -2.944 -3.756 -11.606 1.00 52.40 H new ATOM 0 HA LYS A 13 -3.650 -3.285 -14.417 1.00 22.52 H new ATOM 0 HB2 LYS A 13 -4.909 -5.245 -12.565 1.00 3.23 H new ATOM 0 HB3 LYS A 13 -6.030 -4.172 -13.379 1.00 3.23 H new ATOM 0 HG2 LYS A 13 -5.400 -4.941 -15.531 1.00 13.14 H new ATOM 0 HG3 LYS A 13 -3.909 -5.650 -14.945 1.00 13.14 H new ATOM 0 HD2 LYS A 13 -5.141 -7.387 -13.738 1.00 51.22 H new ATOM 0 HD3 LYS A 13 -6.673 -6.627 -14.125 1.00 51.22 H new ATOM 0 HE2 LYS A 13 -6.438 -8.415 -15.683 1.00 43.32 H new ATOM 0 HE3 LYS A 13 -6.102 -6.954 -16.591 1.00 43.32 H new ATOM 0 HZ1 LYS A 13 -4.482 -8.673 -17.066 1.00 33.52 H new ATOM 0 HZ2 LYS A 13 -3.725 -7.356 -16.307 1.00 33.52 H new ATOM 0 HZ3 LYS A 13 -4.050 -8.772 -15.427 1.00 33.52 H new ATOM 212 N CYS A 14 -4.720 -1.194 -13.673 1.00 44.53 N ATOM 213 CA CYS A 14 -5.299 0.078 -13.257 1.00 21.11 C ATOM 214 C CYS A 14 -6.764 0.171 -13.675 1.00 23.05 C ATOM 215 O CYS A 14 -7.302 1.265 -13.846 1.00 34.14 O ATOM 216 CB CYS A 14 -4.511 1.243 -13.859 1.00 24.13 C ATOM 217 SG CYS A 14 -4.753 1.457 -15.651 1.00 51.44 S ATOM 0 H CYS A 14 -4.411 -1.218 -14.645 1.00 44.53 H new ATOM 0 HA CYS A 14 -5.245 0.135 -12.170 1.00 21.11 H new ATOM 0 HB2 CYS A 14 -4.800 2.164 -13.352 1.00 24.13 H new ATOM 0 HB3 CYS A 14 -3.450 1.090 -13.662 1.00 24.13 H new ATOM 222 N ILE A 15 -7.401 -0.983 -13.836 1.00 74.44 N ATOM 223 CA ILE A 15 -8.803 -1.032 -14.232 1.00 73.13 C ATOM 224 C ILE A 15 -9.053 -0.186 -15.476 1.00 61.23 C ATOM 225 O ILE A 15 -9.576 0.926 -15.406 1.00 73.04 O ATOM 226 CB ILE A 15 -9.725 -0.544 -13.100 1.00 15.44 C ATOM 227 CG1 ILE A 15 -9.113 -0.871 -11.736 1.00 62.54 C ATOM 228 CG2 ILE A 15 -11.105 -1.172 -13.231 1.00 42.24 C ATOM 229 CD1 ILE A 15 -9.996 -0.490 -10.569 1.00 75.44 C ATOM 0 H ILE A 15 -6.969 -1.897 -13.698 1.00 74.44 H new ATOM 0 HA ILE A 15 -9.032 -2.075 -14.452 1.00 73.13 H new ATOM 0 HB ILE A 15 -9.831 0.538 -13.180 1.00 15.44 H new ATOM 0 HG12 ILE A 15 -8.903 -1.940 -11.688 1.00 62.54 H new ATOM 0 HG13 ILE A 15 -8.158 -0.354 -11.642 1.00 62.54 H new ATOM 0 HG21 ILE A 15 -11.745 -0.817 -12.423 1.00 42.24 H new ATOM 0 HG22 ILE A 15 -11.542 -0.893 -14.190 1.00 42.24 H new ATOM 0 HG23 ILE A 15 -11.018 -2.257 -13.174 1.00 42.24 H new ATOM 0 HD11 ILE A 15 -9.498 -0.751 -9.635 1.00 75.44 H new ATOM 0 HD12 ILE A 15 -10.186 0.583 -10.591 1.00 75.44 H new ATOM 0 HD13 ILE A 15 -10.942 -1.027 -10.638 1.00 75.44 H new ATOM 241 N PRO A 16 -8.672 -0.725 -16.644 1.00 41.22 N ATOM 242 CA PRO A 16 -8.847 -0.038 -17.927 1.00 45.42 C ATOM 243 C PRO A 16 -10.312 0.060 -18.338 1.00 62.40 C ATOM 244 O PRO A 16 -10.690 0.927 -19.126 1.00 42.21 O ATOM 245 CB PRO A 16 -8.073 -0.920 -18.910 1.00 41.33 C ATOM 246 CG PRO A 16 -8.076 -2.273 -18.288 1.00 75.42 C ATOM 247 CD PRO A 16 -8.042 -2.046 -16.802 1.00 63.21 C ATOM 0 HA PRO A 16 -8.494 0.993 -17.889 1.00 45.42 H new ATOM 0 HB2 PRO A 16 -8.550 -0.934 -19.890 1.00 41.33 H new ATOM 0 HB3 PRO A 16 -7.057 -0.553 -19.055 1.00 41.33 H new ATOM 0 HG2 PRO A 16 -8.965 -2.833 -18.577 1.00 75.42 H new ATOM 0 HG3 PRO A 16 -7.213 -2.854 -18.614 1.00 75.42 H new ATOM 0 HD2 PRO A 16 -8.591 -2.820 -16.265 1.00 63.21 H new ATOM 0 HD3 PRO A 16 -7.022 -2.053 -16.418 1.00 63.21 H new ATOM 255 N HIS A 17 -11.133 -0.836 -17.799 1.00 15.50 N ATOM 256 CA HIS A 17 -12.559 -0.849 -18.109 1.00 64.42 C ATOM 257 C HIS A 17 -13.157 0.548 -17.976 1.00 73.41 C ATOM 258 O HIS A 17 -13.637 1.139 -18.944 1.00 31.52 O ATOM 259 CB HIS A 17 -13.294 -1.822 -17.186 1.00 45.12 C ATOM 260 CG HIS A 17 -13.685 -3.103 -17.856 1.00 25.44 C ATOM 261 ND1 HIS A 17 -14.799 -3.831 -17.496 1.00 13.14 N ATOM 262 CD2 HIS A 17 -13.103 -3.786 -18.869 1.00 61.04 C ATOM 263 CE1 HIS A 17 -14.885 -4.906 -18.258 1.00 35.41 C ATOM 264 NE2 HIS A 17 -13.868 -4.903 -19.100 1.00 52.44 N ATOM 0 H HIS A 17 -10.836 -1.562 -17.146 1.00 15.50 H new ATOM 0 HA HIS A 17 -12.678 -1.179 -19.141 1.00 64.42 H new ATOM 0 HB2 HIS A 17 -12.658 -2.048 -16.330 1.00 45.12 H new ATOM 0 HB3 HIS A 17 -14.189 -1.336 -16.798 1.00 45.12 H new ATOM 0 HD2 HIS A 17 -12.204 -3.505 -19.398 1.00 61.04 H new ATOM 0 HE1 HIS A 17 -15.656 -5.660 -18.202 1.00 35.41 H new ATOM 0 HE2 HIS A 17 -13.681 -5.614 -19.807 1.00 52.44 H new ATOM 272 N PRO A 18 -13.130 1.089 -16.749 1.00 52.23 N ATOM 273 CA PRO A 18 -13.666 2.423 -16.461 1.00 33.32 C ATOM 274 C PRO A 18 -12.821 3.533 -17.076 1.00 73.12 C ATOM 275 O PRO A 18 -11.974 4.124 -16.408 1.00 40.15 O ATOM 276 CB PRO A 18 -13.620 2.500 -14.933 1.00 14.53 C ATOM 277 CG PRO A 18 -12.540 1.553 -14.538 1.00 14.45 C ATOM 278 CD PRO A 18 -12.574 0.442 -15.550 1.00 23.25 C ATOM 0 HA PRO A 18 -14.663 2.561 -16.879 1.00 33.32 H new ATOM 0 HB2 PRO A 18 -13.402 3.513 -14.594 1.00 14.53 H new ATOM 0 HB3 PRO A 18 -14.576 2.216 -14.493 1.00 14.53 H new ATOM 0 HG2 PRO A 18 -11.569 2.048 -14.534 1.00 14.45 H new ATOM 0 HG3 PRO A 18 -12.706 1.169 -13.531 1.00 14.45 H new ATOM 0 HD2 PRO A 18 -11.579 0.038 -15.736 1.00 23.25 H new ATOM 0 HD3 PRO A 18 -13.197 -0.387 -15.215 1.00 23.25 H new ATOM 286 N GLY A 19 -13.058 3.812 -18.355 1.00 35.54 N ATOM 287 CA GLY A 19 -12.311 4.851 -19.038 1.00 70.33 C ATOM 288 C GLY A 19 -11.551 4.323 -20.239 1.00 4.50 C ATOM 289 O GLY A 19 -10.640 4.981 -20.744 1.00 71.33 O ATOM 0 H GLY A 19 -13.754 3.337 -18.929 1.00 35.54 H new ATOM 0 HA2 GLY A 19 -12.996 5.635 -19.361 1.00 70.33 H new ATOM 0 HA3 GLY A 19 -11.610 5.309 -18.340 1.00 70.33 H new ATOM 293 N CYS A 20 -11.923 3.133 -20.697 1.00 22.22 N ATOM 294 CA CYS A 20 -11.269 2.516 -21.844 1.00 63.42 C ATOM 295 C CYS A 20 -11.898 1.163 -22.167 1.00 1.25 C ATOM 296 O CYS A 20 -12.909 0.781 -21.578 1.00 31.52 O ATOM 297 CB CYS A 20 -9.773 2.343 -21.573 1.00 61.20 C ATOM 298 SG CYS A 20 -8.698 2.995 -22.891 1.00 70.35 S ATOM 0 H CYS A 20 -12.675 2.576 -20.291 1.00 22.22 H new ATOM 0 HA CYS A 20 -11.402 3.173 -22.703 1.00 63.42 H new ATOM 0 HB2 CYS A 20 -9.524 2.842 -20.636 1.00 61.20 H new ATOM 0 HB3 CYS A 20 -9.560 1.283 -21.436 1.00 61.20 H new ATOM 303 N VAL A 21 -11.292 0.444 -23.106 1.00 21.44 N ATOM 304 CA VAL A 21 -11.791 -0.867 -23.506 1.00 10.41 C ATOM 305 C VAL A 21 -10.702 -1.927 -23.394 1.00 63.33 C ATOM 306 O VAL A 21 -10.838 -2.897 -22.647 1.00 52.24 O ATOM 307 CB VAL A 21 -12.326 -0.846 -24.950 1.00 33.00 C ATOM 308 CG1 VAL A 21 -13.021 -2.158 -25.281 1.00 23.21 C ATOM 309 CG2 VAL A 21 -13.268 0.331 -25.152 1.00 15.12 C ATOM 0 H VAL A 21 -10.455 0.747 -23.604 1.00 21.44 H new ATOM 0 HA VAL A 21 -12.607 -1.116 -22.828 1.00 10.41 H new ATOM 0 HB VAL A 21 -11.482 -0.728 -25.630 1.00 33.00 H new ATOM 0 HG11 VAL A 21 -13.392 -2.125 -26.305 1.00 23.21 H new ATOM 0 HG12 VAL A 21 -12.313 -2.981 -25.178 1.00 23.21 H new ATOM 0 HG13 VAL A 21 -13.856 -2.310 -24.597 1.00 23.21 H new ATOM 0 HG21 VAL A 21 -13.636 0.330 -26.178 1.00 15.12 H new ATOM 0 HG22 VAL A 21 -14.109 0.246 -24.464 1.00 15.12 H new ATOM 0 HG23 VAL A 21 -12.734 1.262 -24.959 1.00 15.12 H new ATOM 319 N HIS A 22 -9.619 -1.737 -24.142 1.00 10.23 N ATOM 320 CA HIS A 22 -8.504 -2.677 -24.126 1.00 71.11 C ATOM 321 C HIS A 22 -7.178 -1.945 -23.946 1.00 0.52 C ATOM 322 O HIS A 22 -7.152 -0.747 -23.666 1.00 51.22 O ATOM 323 CB HIS A 22 -8.478 -3.492 -25.420 1.00 13.32 C ATOM 324 CG HIS A 22 -9.816 -4.043 -25.807 1.00 61.12 C ATOM 325 ND1 HIS A 22 -10.575 -4.834 -24.971 1.00 1.14 N ATOM 326 CD2 HIS A 22 -10.530 -3.912 -26.949 1.00 73.24 C ATOM 327 CE1 HIS A 22 -11.698 -5.167 -25.582 1.00 65.11 C ATOM 328 NE2 HIS A 22 -11.695 -4.620 -26.784 1.00 73.13 N ATOM 0 H HIS A 22 -9.490 -0.941 -24.766 1.00 10.23 H new ATOM 0 HA HIS A 22 -8.643 -3.353 -23.282 1.00 71.11 H new ATOM 0 HB2 HIS A 22 -8.105 -2.863 -26.229 1.00 13.32 H new ATOM 0 HB3 HIS A 22 -7.774 -4.316 -25.307 1.00 13.32 H new ATOM 0 HD2 HIS A 22 -10.238 -3.354 -27.827 1.00 73.24 H new ATOM 0 HE1 HIS A 22 -12.484 -5.782 -25.169 1.00 65.11 H new ATOM 0 HE2 HIS A 22 -12.438 -4.709 -27.477 1.00 73.13 H new ATOM 336 N GLY A 23 -6.078 -2.674 -24.107 1.00 43.52 N ATOM 337 CA GLY A 23 -4.764 -2.076 -23.957 1.00 64.34 C ATOM 338 C GLY A 23 -4.207 -2.244 -22.558 1.00 25.23 C ATOM 339 O GLY A 23 -4.827 -2.885 -21.708 1.00 41.35 O ATOM 0 H GLY A 23 -6.073 -3.667 -24.338 1.00 43.52 H new ATOM 0 HA2 GLY A 23 -4.079 -2.528 -24.674 1.00 64.34 H new ATOM 0 HA3 GLY A 23 -4.822 -1.014 -24.197 1.00 64.34 H new ATOM 343 N ILE A 24 -3.033 -1.670 -22.317 1.00 10.52 N ATOM 344 CA ILE A 24 -2.393 -1.760 -21.010 1.00 43.55 C ATOM 345 C ILE A 24 -2.256 -0.383 -20.369 1.00 45.35 C ATOM 346 O ILE A 24 -2.719 0.618 -20.917 1.00 12.22 O ATOM 347 CB ILE A 24 -0.999 -2.408 -21.110 1.00 35.31 C ATOM 348 CG1 ILE A 24 -0.083 -1.566 -22.000 1.00 73.43 C ATOM 349 CG2 ILE A 24 -1.113 -3.827 -21.648 1.00 41.33 C ATOM 350 CD1 ILE A 24 1.341 -2.073 -22.052 1.00 2.22 C ATOM 0 H ILE A 24 -2.506 -1.138 -23.009 1.00 10.52 H new ATOM 0 HA ILE A 24 -3.032 -2.386 -20.388 1.00 43.55 H new ATOM 0 HB ILE A 24 -0.562 -2.452 -20.112 1.00 35.31 H new ATOM 0 HG12 ILE A 24 -0.490 -1.546 -23.011 1.00 73.43 H new ATOM 0 HG13 ILE A 24 -0.081 -0.538 -21.637 1.00 73.43 H new ATOM 0 HG21 ILE A 24 -0.120 -4.272 -21.713 1.00 41.33 H new ATOM 0 HG22 ILE A 24 -1.734 -4.421 -20.978 1.00 41.33 H new ATOM 0 HG23 ILE A 24 -1.567 -3.805 -22.639 1.00 41.33 H new ATOM 0 HD11 ILE A 24 1.933 -1.428 -22.701 1.00 2.22 H new ATOM 0 HD12 ILE A 24 1.766 -2.067 -21.048 1.00 2.22 H new ATOM 0 HD13 ILE A 24 1.351 -3.090 -22.444 1.00 2.22 H new ATOM 362 N CYS A 25 -1.614 -0.339 -19.207 1.00 1.23 N ATOM 363 CA CYS A 25 -1.413 0.915 -18.490 1.00 72.13 C ATOM 364 C CYS A 25 -0.371 0.751 -17.388 1.00 33.44 C ATOM 365 O CYS A 25 -0.272 -0.306 -16.766 1.00 62.52 O ATOM 366 CB CYS A 25 -2.734 1.401 -17.891 1.00 32.14 C ATOM 367 SG CYS A 25 -3.408 0.311 -16.596 1.00 12.45 S ATOM 0 H CYS A 25 -1.223 -1.158 -18.741 1.00 1.23 H new ATOM 0 HA CYS A 25 -1.049 1.657 -19.201 1.00 72.13 H new ATOM 0 HB2 CYS A 25 -2.587 2.397 -17.473 1.00 32.14 H new ATOM 0 HB3 CYS A 25 -3.470 1.497 -18.690 1.00 32.14 H new ATOM 372 N ASN A 26 0.403 1.805 -17.151 1.00 31.32 N ATOM 373 CA ASN A 26 1.438 1.778 -16.124 1.00 33.45 C ATOM 374 C ASN A 26 1.195 2.862 -15.079 1.00 4.45 C ATOM 375 O ASN A 26 2.128 3.326 -14.423 1.00 62.52 O ATOM 376 CB ASN A 26 2.819 1.963 -16.756 1.00 74.51 C ATOM 377 CG ASN A 26 3.045 3.380 -17.246 1.00 21.14 C ATOM 378 OD1 ASN A 26 2.277 3.899 -18.056 1.00 63.31 O ATOM 379 ND2 ASN A 26 4.104 4.013 -16.754 1.00 52.22 N ATOM 0 H ASN A 26 0.333 2.688 -17.656 1.00 31.32 H new ATOM 0 HA ASN A 26 1.400 0.807 -15.630 1.00 33.45 H new ATOM 0 HB2 ASN A 26 3.587 1.707 -16.026 1.00 74.51 H new ATOM 0 HB3 ASN A 26 2.929 1.271 -17.591 1.00 74.51 H new ATOM 0 HD21 ASN A 26 4.308 4.969 -17.046 1.00 52.22 H new ATOM 0 HD22 ASN A 26 4.713 3.543 -16.084 1.00 52.22 H new ATOM 386 N GLU A 27 -0.064 3.262 -14.929 1.00 62.21 N ATOM 387 CA GLU A 27 -0.428 4.292 -13.964 1.00 11.23 C ATOM 388 C GLU A 27 -1.881 4.137 -13.525 1.00 14.11 C ATOM 389 O GLU A 27 -2.693 3.494 -14.192 1.00 5.41 O ATOM 390 CB GLU A 27 -0.210 5.683 -14.563 1.00 14.33 C ATOM 391 CG GLU A 27 1.089 6.338 -14.125 1.00 21.10 C ATOM 392 CD GLU A 27 1.475 7.513 -15.002 1.00 53.03 C ATOM 393 OE1 GLU A 27 1.330 7.403 -16.238 1.00 35.11 O ATOM 394 OE2 GLU A 27 1.922 8.542 -14.454 1.00 33.00 O ATOM 0 H GLU A 27 -0.848 2.888 -15.463 1.00 62.21 H new ATOM 0 HA GLU A 27 0.212 4.177 -13.089 1.00 11.23 H new ATOM 0 HB2 GLU A 27 -0.220 5.607 -15.650 1.00 14.33 H new ATOM 0 HB3 GLU A 27 -1.044 6.326 -14.281 1.00 14.33 H new ATOM 0 HG2 GLU A 27 0.991 6.676 -13.093 1.00 21.10 H new ATOM 0 HG3 GLU A 27 1.889 5.598 -14.143 1.00 21.10 H new ATOM 401 N PRO A 28 -2.219 4.739 -12.375 1.00 53.40 N ATOM 402 CA PRO A 28 -3.575 4.683 -11.820 1.00 51.15 C ATOM 403 C PRO A 28 -4.574 5.485 -12.648 1.00 4.31 C ATOM 404 O PRO A 28 -4.410 6.690 -12.838 1.00 44.41 O ATOM 405 CB PRO A 28 -3.415 5.301 -10.429 1.00 72.31 C ATOM 406 CG PRO A 28 -2.224 6.189 -10.543 1.00 75.34 C ATOM 407 CD PRO A 28 -1.304 5.522 -11.528 1.00 2.21 C ATOM 0 HA PRO A 28 -3.968 3.667 -11.807 1.00 51.15 H new ATOM 0 HB2 PRO A 28 -4.303 5.864 -10.142 1.00 72.31 H new ATOM 0 HB3 PRO A 28 -3.265 4.533 -9.670 1.00 72.31 H new ATOM 0 HG2 PRO A 28 -2.510 7.183 -10.887 1.00 75.34 H new ATOM 0 HG3 PRO A 28 -1.736 6.314 -9.576 1.00 75.34 H new ATOM 0 HD2 PRO A 28 -0.743 6.252 -12.111 1.00 2.21 H new ATOM 0 HD3 PRO A 28 -0.575 4.884 -11.028 1.00 2.21 H new ATOM 415 N TRP A 29 -5.607 4.810 -13.137 1.00 33.25 N ATOM 416 CA TRP A 29 -6.633 5.461 -13.944 1.00 1.14 C ATOM 417 C TRP A 29 -6.038 6.021 -15.231 1.00 75.43 C ATOM 418 O TRP A 29 -5.963 7.235 -15.413 1.00 52.40 O ATOM 419 CB TRP A 29 -7.302 6.582 -13.147 1.00 13.20 C ATOM 420 CG TRP A 29 -7.784 6.146 -11.796 1.00 64.54 C ATOM 421 CD1 TRP A 29 -7.538 6.759 -10.601 1.00 54.01 C ATOM 422 CD2 TRP A 29 -8.591 5.000 -11.503 1.00 61.14 C ATOM 423 NE1 TRP A 29 -8.145 6.064 -9.583 1.00 24.33 N ATOM 424 CE2 TRP A 29 -8.797 4.981 -10.110 1.00 54.11 C ATOM 425 CE3 TRP A 29 -9.161 3.990 -12.282 1.00 71.44 C ATOM 426 CZ2 TRP A 29 -9.548 3.991 -9.483 1.00 32.35 C ATOM 427 CZ3 TRP A 29 -9.906 3.007 -11.658 1.00 2.20 C ATOM 428 CH2 TRP A 29 -10.095 3.014 -10.270 1.00 22.24 C ATOM 0 H TRP A 29 -5.757 3.812 -12.989 1.00 33.25 H new ATOM 0 HA TRP A 29 -7.382 4.714 -14.207 1.00 1.14 H new ATOM 0 HB2 TRP A 29 -6.595 7.403 -13.025 1.00 13.20 H new ATOM 0 HB3 TRP A 29 -8.146 6.970 -13.718 1.00 13.20 H new ATOM 0 HD1 TRP A 29 -6.953 7.658 -10.475 1.00 54.01 H new ATOM 0 HE1 TRP A 29 -8.115 6.314 -8.595 1.00 24.33 H new ATOM 0 HE3 TRP A 29 -9.022 3.977 -13.353 1.00 71.44 H new ATOM 0 HZ2 TRP A 29 -9.694 3.994 -8.413 1.00 32.35 H new ATOM 0 HZ3 TRP A 29 -10.350 2.221 -12.250 1.00 2.20 H new ATOM 0 HH2 TRP A 29 -10.684 2.233 -9.812 1.00 22.24 H new ATOM 439 N GLN A 30 -5.618 5.127 -16.121 1.00 52.31 N ATOM 440 CA GLN A 30 -5.030 5.534 -17.392 1.00 0.12 C ATOM 441 C GLN A 30 -5.232 4.459 -18.454 1.00 62.51 C ATOM 442 O GLN A 30 -5.797 3.399 -18.181 1.00 1.23 O ATOM 443 CB GLN A 30 -3.538 5.822 -17.218 1.00 42.51 C ATOM 444 CG GLN A 30 -3.198 7.304 -17.236 1.00 54.23 C ATOM 445 CD GLN A 30 -2.099 7.639 -18.225 1.00 20.01 C ATOM 446 OE1 GLN A 30 -2.293 7.556 -19.438 1.00 42.21 O ATOM 447 NE2 GLN A 30 -0.936 8.020 -17.710 1.00 43.13 N ATOM 0 H GLN A 30 -5.674 4.118 -15.986 1.00 52.31 H new ATOM 0 HA GLN A 30 -5.532 6.443 -17.722 1.00 0.12 H new ATOM 0 HB2 GLN A 30 -3.201 5.392 -16.275 1.00 42.51 H new ATOM 0 HB3 GLN A 30 -2.985 5.321 -18.012 1.00 42.51 H new ATOM 0 HG2 GLN A 30 -4.092 7.875 -17.485 1.00 54.23 H new ATOM 0 HG3 GLN A 30 -2.890 7.614 -16.238 1.00 54.23 H new ATOM 0 HE21 GLN A 30 -0.820 8.075 -16.698 1.00 43.13 H new ATOM 0 HE22 GLN A 30 -0.159 8.258 -18.326 1.00 43.13 H new ATOM 456 N CYS A 31 -4.767 4.737 -19.667 1.00 44.52 N ATOM 457 CA CYS A 31 -4.896 3.795 -20.772 1.00 33.02 C ATOM 458 C CYS A 31 -3.767 3.981 -21.781 1.00 52.44 C ATOM 459 O CYS A 31 -3.306 5.100 -22.014 1.00 71.43 O ATOM 460 CB CYS A 31 -6.249 3.972 -21.465 1.00 21.24 C ATOM 461 SG CYS A 31 -6.863 2.469 -22.292 1.00 3.32 S ATOM 0 H CYS A 31 -4.297 5.609 -19.910 1.00 44.52 H new ATOM 0 HA CYS A 31 -4.833 2.786 -20.365 1.00 33.02 H new ATOM 0 HB2 CYS A 31 -6.984 4.294 -20.727 1.00 21.24 H new ATOM 0 HB3 CYS A 31 -6.166 4.771 -22.202 1.00 21.24 H new ATOM 466 N LEU A 32 -3.327 2.879 -22.378 1.00 4.32 N ATOM 467 CA LEU A 32 -2.252 2.920 -23.363 1.00 44.11 C ATOM 468 C LEU A 32 -2.459 1.860 -24.440 1.00 33.32 C ATOM 469 O LEU A 32 -3.078 0.823 -24.195 1.00 4.43 O ATOM 470 CB LEU A 32 -0.899 2.712 -22.680 1.00 61.41 C ATOM 471 CG LEU A 32 -0.601 3.623 -21.489 1.00 43.22 C ATOM 472 CD1 LEU A 32 0.610 3.118 -20.720 1.00 43.14 C ATOM 473 CD2 LEU A 32 -0.380 5.055 -21.956 1.00 24.33 C ATOM 0 H LEU A 32 -3.698 1.946 -22.197 1.00 4.32 H new ATOM 0 HA LEU A 32 -2.265 3.901 -23.838 1.00 44.11 H new ATOM 0 HB2 LEU A 32 -0.840 1.677 -22.344 1.00 61.41 H new ATOM 0 HB3 LEU A 32 -0.114 2.851 -23.423 1.00 61.41 H new ATOM 0 HG LEU A 32 -1.462 3.608 -20.820 1.00 43.22 H new ATOM 0 HD11 LEU A 32 0.807 3.779 -19.876 1.00 43.14 H new ATOM 0 HD12 LEU A 32 0.414 2.110 -20.354 1.00 43.14 H new ATOM 0 HD13 LEU A 32 1.478 3.102 -21.379 1.00 43.14 H new ATOM 0 HD21 LEU A 32 -0.169 5.690 -21.095 1.00 24.33 H new ATOM 0 HD22 LEU A 32 0.463 5.087 -22.646 1.00 24.33 H new ATOM 0 HD23 LEU A 32 -1.276 5.415 -22.462 1.00 24.33 H new ATOM 485 N CYS A 33 -1.937 2.125 -25.632 1.00 62.25 N ATOM 486 CA CYS A 33 -2.063 1.194 -26.747 1.00 64.51 C ATOM 487 C CYS A 33 -1.137 1.589 -27.894 1.00 1.42 C ATOM 488 O CYS A 33 -0.829 2.766 -28.077 1.00 44.50 O ATOM 489 CB CYS A 33 -3.511 1.147 -27.239 1.00 24.21 C ATOM 490 SG CYS A 33 -4.264 2.786 -27.490 1.00 42.41 S ATOM 0 H CYS A 33 -1.422 2.978 -25.851 1.00 62.25 H new ATOM 0 HA CYS A 33 -1.774 0.204 -26.395 1.00 64.51 H new ATOM 0 HB2 CYS A 33 -3.547 0.595 -28.178 1.00 24.21 H new ATOM 0 HB3 CYS A 33 -4.110 0.590 -26.519 1.00 24.21 H new ATOM 495 N GLU A 34 -0.698 0.597 -28.662 1.00 41.31 N ATOM 496 CA GLU A 34 0.193 0.842 -29.790 1.00 52.53 C ATOM 497 C GLU A 34 -0.458 1.781 -30.803 1.00 64.41 C ATOM 498 O GLU A 34 -1.666 2.013 -30.765 1.00 53.31 O ATOM 499 CB GLU A 34 0.568 -0.477 -30.468 1.00 41.25 C ATOM 500 CG GLU A 34 2.047 -0.811 -30.372 1.00 61.42 C ATOM 501 CD GLU A 34 2.389 -1.585 -29.114 1.00 64.50 C ATOM 502 OE1 GLU A 34 1.779 -2.652 -28.890 1.00 12.44 O ATOM 503 OE2 GLU A 34 3.267 -1.126 -28.354 1.00 40.31 O ATOM 0 H GLU A 34 -0.945 -0.383 -28.524 1.00 41.31 H new ATOM 0 HA GLU A 34 1.098 1.316 -29.410 1.00 52.53 H new ATOM 0 HB2 GLU A 34 -0.008 -1.285 -30.017 1.00 41.25 H new ATOM 0 HB3 GLU A 34 0.282 -0.430 -31.519 1.00 41.25 H new ATOM 0 HG2 GLU A 34 2.341 -1.394 -31.244 1.00 61.42 H new ATOM 0 HG3 GLU A 34 2.626 0.112 -30.395 1.00 61.42 H new ATOM 510 N THR A 35 0.353 2.318 -31.709 1.00 65.02 N ATOM 511 CA THR A 35 -0.141 3.232 -32.731 1.00 61.11 C ATOM 512 C THR A 35 -1.080 2.520 -33.698 1.00 31.32 C ATOM 513 O THR A 35 -1.911 3.151 -34.349 1.00 11.11 O ATOM 514 CB THR A 35 1.017 3.862 -33.528 1.00 54.24 C ATOM 515 OG1 THR A 35 1.917 4.532 -32.639 1.00 32.13 O ATOM 516 CG2 THR A 35 0.489 4.847 -34.561 1.00 2.54 C ATOM 0 H THR A 35 1.355 2.135 -31.756 1.00 65.02 H new ATOM 0 HA THR A 35 -0.687 4.020 -32.213 1.00 61.11 H new ATOM 0 HB THR A 35 1.548 3.064 -34.047 1.00 54.24 H new ATOM 0 HG1 THR A 35 2.651 4.928 -33.154 1.00 32.13 H new ATOM 0 HG21 THR A 35 1.324 5.279 -35.112 1.00 2.54 H new ATOM 0 HG22 THR A 35 -0.173 4.328 -35.254 1.00 2.54 H new ATOM 0 HG23 THR A 35 -0.064 5.641 -34.058 1.00 2.54 H new ATOM 524 N ASN A 36 -0.942 1.201 -33.786 1.00 35.45 N ATOM 525 CA ASN A 36 -1.780 0.402 -34.673 1.00 42.24 C ATOM 526 C ASN A 36 -3.079 0.001 -33.981 1.00 50.53 C ATOM 527 O ASN A 36 -3.437 -1.176 -33.945 1.00 11.20 O ATOM 528 CB ASN A 36 -1.026 -0.848 -35.132 1.00 32.04 C ATOM 529 CG ASN A 36 0.081 -0.527 -36.117 1.00 72.11 C ATOM 530 OD1 ASN A 36 1.237 -0.352 -35.733 1.00 63.02 O ATOM 531 ND2 ASN A 36 -0.270 -0.448 -37.396 1.00 22.25 N ATOM 0 H ASN A 36 -0.258 0.663 -33.254 1.00 35.45 H new ATOM 0 HA ASN A 36 -2.027 1.010 -35.544 1.00 42.24 H new ATOM 0 HB2 ASN A 36 -0.601 -1.352 -34.264 1.00 32.04 H new ATOM 0 HB3 ASN A 36 -1.728 -1.544 -35.592 1.00 32.04 H new ATOM 0 HD21 ASN A 36 0.431 -0.235 -38.105 1.00 22.25 H new ATOM 0 HD22 ASN A 36 -1.241 -0.601 -37.669 1.00 22.25 H new ATOM 538 N TRP A 37 -3.780 0.988 -33.434 1.00 40.05 N ATOM 539 CA TRP A 37 -5.040 0.738 -32.744 1.00 12.42 C ATOM 540 C TRP A 37 -6.066 1.816 -33.077 1.00 31.02 C ATOM 541 O TRP A 37 -7.118 1.530 -33.647 1.00 32.34 O ATOM 542 CB TRP A 37 -4.814 0.681 -31.232 1.00 53.51 C ATOM 543 CG TRP A 37 -4.583 -0.707 -30.718 1.00 34.31 C ATOM 544 CD1 TRP A 37 -3.395 -1.378 -30.675 1.00 64.20 C ATOM 545 CD2 TRP A 37 -5.567 -1.595 -30.175 1.00 51.15 C ATOM 546 NE1 TRP A 37 -3.580 -2.630 -30.139 1.00 12.44 N ATOM 547 CE2 TRP A 37 -4.904 -2.787 -29.823 1.00 41.42 C ATOM 548 CE3 TRP A 37 -6.943 -1.498 -29.951 1.00 70.31 C ATOM 549 CZ2 TRP A 37 -5.571 -3.871 -29.261 1.00 35.41 C ATOM 550 CZ3 TRP A 37 -7.604 -2.576 -29.393 1.00 52.12 C ATOM 551 CH2 TRP A 37 -6.918 -3.749 -29.052 1.00 74.45 C ATOM 0 H TRP A 37 -3.497 1.968 -33.455 1.00 40.05 H new ATOM 0 HA TRP A 37 -5.427 -0.223 -33.083 1.00 12.42 H new ATOM 0 HB2 TRP A 37 -3.956 1.303 -30.976 1.00 53.51 H new ATOM 0 HB3 TRP A 37 -5.680 1.109 -30.726 1.00 53.51 H new ATOM 0 HD1 TRP A 37 -2.448 -0.983 -31.013 1.00 64.20 H new ATOM 0 HE1 TRP A 37 -2.850 -3.329 -29.999 1.00 12.44 H new ATOM 0 HE3 TRP A 37 -7.480 -0.597 -30.209 1.00 70.31 H new ATOM 0 HZ2 TRP A 37 -5.044 -4.777 -28.999 1.00 35.41 H new ATOM 0 HZ3 TRP A 37 -8.668 -2.513 -29.217 1.00 52.12 H new ATOM 0 HH2 TRP A 37 -7.463 -4.573 -28.616 1.00 74.45 H new ATOM 562 N GLY A 38 -5.753 3.057 -32.717 1.00 44.25 N ATOM 563 CA GLY A 38 -6.658 4.159 -32.987 1.00 33.41 C ATOM 564 C GLY A 38 -7.735 4.296 -31.929 1.00 32.20 C ATOM 565 O GLY A 38 -7.812 3.489 -31.003 1.00 41.41 O ATOM 0 H GLY A 38 -4.889 3.319 -32.243 1.00 44.25 H new ATOM 0 HA2 GLY A 38 -6.089 5.087 -33.044 1.00 33.41 H new ATOM 0 HA3 GLY A 38 -7.126 4.011 -33.960 1.00 33.41 H new ATOM 569 N GLY A 39 -8.569 5.322 -32.065 1.00 54.32 N ATOM 570 CA GLY A 39 -9.635 5.545 -31.105 1.00 62.22 C ATOM 571 C GLY A 39 -9.143 6.217 -29.839 1.00 10.31 C ATOM 572 O GLY A 39 -7.938 6.302 -29.602 1.00 54.42 O ATOM 0 H GLY A 39 -8.526 6.003 -32.823 1.00 54.32 H new ATOM 0 HA2 GLY A 39 -10.409 6.161 -31.563 1.00 62.22 H new ATOM 0 HA3 GLY A 39 -10.096 4.591 -30.851 1.00 62.22 H new ATOM 576 N GLN A 40 -10.077 6.697 -29.025 1.00 13.34 N ATOM 577 CA GLN A 40 -9.731 7.368 -27.777 1.00 12.00 C ATOM 578 C GLN A 40 -9.719 6.382 -26.614 1.00 31.42 C ATOM 579 O GLN A 40 -9.038 6.597 -25.610 1.00 40.04 O ATOM 580 CB GLN A 40 -10.719 8.500 -27.491 1.00 14.12 C ATOM 581 CG GLN A 40 -10.218 9.500 -26.461 1.00 62.41 C ATOM 582 CD GLN A 40 -11.063 10.757 -26.409 1.00 0.14 C ATOM 583 OE1 GLN A 40 -11.959 10.952 -27.231 1.00 24.21 O ATOM 584 NE2 GLN A 40 -10.782 11.619 -25.438 1.00 53.23 N ATOM 0 H GLN A 40 -11.079 6.634 -29.207 1.00 13.34 H new ATOM 0 HA GLN A 40 -8.731 7.787 -27.885 1.00 12.00 H new ATOM 0 HB2 GLN A 40 -10.935 9.026 -28.421 1.00 14.12 H new ATOM 0 HB3 GLN A 40 -11.658 8.071 -27.142 1.00 14.12 H new ATOM 0 HG2 GLN A 40 -10.211 9.030 -25.477 1.00 62.41 H new ATOM 0 HG3 GLN A 40 -9.187 9.769 -26.693 1.00 62.41 H new ATOM 0 HE21 GLN A 40 -10.031 11.417 -24.778 1.00 53.23 H new ATOM 0 HE22 GLN A 40 -11.318 12.483 -25.352 1.00 53.23 H new ATOM 593 N LEU A 41 -10.477 5.299 -26.755 1.00 4.54 N ATOM 594 CA LEU A 41 -10.554 4.279 -25.715 1.00 64.10 C ATOM 595 C LEU A 41 -9.683 3.077 -26.067 1.00 30.24 C ATOM 596 O LEU A 41 -9.917 1.966 -25.589 1.00 11.20 O ATOM 597 CB LEU A 41 -12.003 3.833 -25.517 1.00 73.31 C ATOM 598 CG LEU A 41 -13.045 4.949 -25.446 1.00 55.43 C ATOM 599 CD1 LEU A 41 -14.444 4.367 -25.317 1.00 32.44 C ATOM 600 CD2 LEU A 41 -12.746 5.886 -24.285 1.00 20.54 C ATOM 0 H LEU A 41 -11.046 5.105 -27.579 1.00 4.54 H new ATOM 0 HA LEU A 41 -10.184 4.713 -24.786 1.00 64.10 H new ATOM 0 HB2 LEU A 41 -12.271 3.164 -26.335 1.00 73.31 H new ATOM 0 HB3 LEU A 41 -12.060 3.251 -24.597 1.00 73.31 H new ATOM 0 HG LEU A 41 -12.997 5.523 -26.371 1.00 55.43 H new ATOM 0 HD11 LEU A 41 -15.172 5.177 -25.268 1.00 32.44 H new ATOM 0 HD12 LEU A 41 -14.658 3.739 -26.182 1.00 32.44 H new ATOM 0 HD13 LEU A 41 -14.506 3.768 -24.409 1.00 32.44 H new ATOM 0 HD21 LEU A 41 -13.498 6.674 -24.250 1.00 20.54 H new ATOM 0 HD22 LEU A 41 -12.765 5.325 -23.351 1.00 20.54 H new ATOM 0 HD23 LEU A 41 -11.760 6.331 -24.421 1.00 20.54 H new ATOM 612 N CYS A 42 -8.676 3.306 -26.903 1.00 54.21 N ATOM 613 CA CYS A 42 -7.769 2.243 -27.318 1.00 2.50 C ATOM 614 C CYS A 42 -8.545 1.041 -27.847 1.00 40.04 C ATOM 615 O CYS A 42 -8.144 -0.106 -27.650 1.00 4.03 O ATOM 616 CB CYS A 42 -6.881 1.816 -26.147 1.00 53.22 C ATOM 617 SG CYS A 42 -5.497 2.951 -25.811 1.00 3.31 S ATOM 0 H CYS A 42 -8.467 4.219 -27.307 1.00 54.21 H new ATOM 0 HA CYS A 42 -7.140 2.629 -28.121 1.00 2.50 H new ATOM 0 HB2 CYS A 42 -7.495 1.734 -25.250 1.00 53.22 H new ATOM 0 HB3 CYS A 42 -6.481 0.823 -26.352 1.00 53.22 H new ATOM 622 N ASP A 43 -9.658 1.312 -28.521 1.00 4.13 N ATOM 623 CA ASP A 43 -10.490 0.253 -29.080 1.00 41.41 C ATOM 624 C ASP A 43 -10.141 0.004 -30.544 1.00 23.10 C ATOM 625 O ASP A 43 -9.767 0.925 -31.270 1.00 40.23 O ATOM 626 CB ASP A 43 -11.970 0.617 -28.951 1.00 21.13 C ATOM 627 CG ASP A 43 -12.871 -0.355 -29.687 1.00 52.53 C ATOM 628 OD1 ASP A 43 -12.724 -1.577 -29.478 1.00 3.04 O ATOM 629 OD2 ASP A 43 -13.725 0.108 -30.473 1.00 25.31 O ATOM 0 H ASP A 43 -10.004 2.256 -28.693 1.00 4.13 H new ATOM 0 HA ASP A 43 -10.298 -0.661 -28.518 1.00 41.41 H new ATOM 0 HB2 ASP A 43 -12.246 0.637 -27.897 1.00 21.13 H new ATOM 0 HB3 ASP A 43 -12.129 1.622 -29.341 1.00 21.13 H new ATOM 634 N LYS A 44 -10.264 -1.248 -30.971 1.00 61.22 N ATOM 635 CA LYS A 44 -9.962 -1.621 -32.348 1.00 41.52 C ATOM 636 C LYS A 44 -8.552 -1.184 -32.733 1.00 61.21 C ATOM 637 O LYS A 44 -7.679 -2.017 -32.978 1.00 21.31 O ATOM 638 CB LYS A 44 -10.980 -0.993 -33.303 1.00 1.21 C ATOM 639 CG LYS A 44 -12.410 -1.433 -33.043 1.00 30.33 C ATOM 640 CD LYS A 44 -12.610 -2.902 -33.376 1.00 34.22 C ATOM 641 CE LYS A 44 -13.350 -3.079 -34.693 1.00 63.12 C ATOM 642 NZ LYS A 44 -12.870 -4.273 -35.443 1.00 4.03 N ATOM 0 H LYS A 44 -10.571 -2.023 -30.383 1.00 61.22 H new ATOM 0 HA LYS A 44 -10.021 -2.707 -32.425 1.00 41.52 H new ATOM 0 HB2 LYS A 44 -10.922 0.092 -33.220 1.00 1.21 H new ATOM 0 HB3 LYS A 44 -10.711 -1.249 -34.328 1.00 1.21 H new ATOM 0 HG2 LYS A 44 -12.661 -1.259 -31.997 1.00 30.33 H new ATOM 0 HG3 LYS A 44 -13.092 -0.827 -33.640 1.00 30.33 H new ATOM 0 HD2 LYS A 44 -11.641 -3.399 -33.432 1.00 34.22 H new ATOM 0 HD3 LYS A 44 -13.170 -3.385 -32.575 1.00 34.22 H new ATOM 0 HE2 LYS A 44 -14.418 -3.177 -34.499 1.00 63.12 H new ATOM 0 HE3 LYS A 44 -13.218 -2.188 -35.306 1.00 63.12 H new ATOM 0 HZ1 LYS A 44 -13.399 -4.359 -36.334 1.00 4.03 H new ATOM 0 HZ2 LYS A 44 -11.856 -4.168 -35.651 1.00 4.03 H new ATOM 0 HZ3 LYS A 44 -13.019 -5.127 -34.868 1.00 4.03 H new