USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 209 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 18 SER OG : rot 24:sc= 0.046 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.47) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 151:sc= 0.0275 (180deg=0.000129) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.063 3.032 -8.958 1.00 0.00 N ATOM 19 CA CYS A 2 -3.311 1.641 -8.452 1.00 0.00 C ATOM 20 C CYS A 2 -1.992 0.862 -8.336 1.00 0.00 C ATOM 21 O CYS A 2 -1.608 0.132 -9.232 1.00 0.00 O ATOM 22 CB CYS A 2 -4.244 0.991 -9.482 1.00 0.00 C ATOM 23 SG CYS A 2 -5.940 0.999 -8.850 1.00 0.00 S ATOM 0 HA CYS A 2 -3.755 1.645 -7.456 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.194 1.533 -10.427 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.925 -0.031 -9.684 1.00 0.00 H new ATOM 28 N LYS A 3 -1.299 1.009 -7.235 1.00 0.00 N ATOM 29 CA LYS A 3 -0.007 0.276 -7.056 1.00 0.00 C ATOM 30 C LYS A 3 -0.275 -1.180 -6.657 1.00 0.00 C ATOM 31 O LYS A 3 -1.241 -1.480 -5.980 1.00 0.00 O ATOM 32 CB LYS A 3 0.732 1.017 -5.939 1.00 0.00 C ATOM 33 CG LYS A 3 1.649 2.080 -6.552 1.00 0.00 C ATOM 34 CD LYS A 3 1.570 3.367 -5.728 1.00 0.00 C ATOM 35 CE LYS A 3 2.435 4.448 -6.383 1.00 0.00 C ATOM 36 NZ LYS A 3 2.259 5.659 -5.530 1.00 0.00 N ATOM 0 H LYS A 3 -1.571 1.604 -6.453 1.00 0.00 H new ATOM 0 HA LYS A 3 0.579 0.250 -7.975 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.016 1.485 -5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.318 0.314 -5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.676 1.716 -6.579 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.354 2.278 -7.583 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.536 3.705 -5.661 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.911 3.181 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.481 4.144 -6.424 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.118 4.639 -7.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.823 6.442 -5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.255 5.930 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.576 5.451 -4.562 1.00 0.00 H new ATOM 50 N GLY A 4 0.575 -2.084 -7.078 1.00 0.00 N ATOM 51 CA GLY A 4 0.379 -3.526 -6.734 1.00 0.00 C ATOM 52 C GLY A 4 1.145 -3.865 -5.451 1.00 0.00 C ATOM 53 O GLY A 4 1.952 -3.088 -4.974 1.00 0.00 O ATOM 0 H GLY A 4 1.398 -1.885 -7.646 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.682 -3.736 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.728 -4.155 -7.553 1.00 0.00 H new ATOM 57 N PHE A 5 0.894 -5.025 -4.892 1.00 0.00 N ATOM 58 CA PHE A 5 1.600 -5.434 -3.636 1.00 0.00 C ATOM 59 C PHE A 5 3.117 -5.489 -3.863 1.00 0.00 C ATOM 60 O PHE A 5 3.583 -5.886 -4.915 1.00 0.00 O ATOM 61 CB PHE A 5 1.052 -6.828 -3.306 1.00 0.00 C ATOM 62 CG PHE A 5 1.646 -7.317 -2.004 1.00 0.00 C ATOM 63 CD1 PHE A 5 2.905 -7.934 -1.995 1.00 0.00 C ATOM 64 CD2 PHE A 5 0.941 -7.151 -0.807 1.00 0.00 C ATOM 65 CE1 PHE A 5 3.455 -8.382 -0.789 1.00 0.00 C ATOM 66 CE2 PHE A 5 1.492 -7.600 0.399 1.00 0.00 C ATOM 67 CZ PHE A 5 2.749 -8.215 0.408 1.00 0.00 C ATOM 0 H PHE A 5 0.228 -5.708 -5.253 1.00 0.00 H new ATOM 0 HA PHE A 5 1.432 -4.727 -2.824 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.035 -6.793 -3.230 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.293 -7.523 -4.110 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.450 -8.063 -2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.029 -6.676 -0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.425 -8.857 -0.782 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.947 -7.472 1.323 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.174 -8.561 1.339 1.00 0.00 H new ATOM 77 N GLY A 6 3.887 -5.098 -2.877 1.00 0.00 N ATOM 78 CA GLY A 6 5.375 -5.129 -3.020 1.00 0.00 C ATOM 79 C GLY A 6 5.865 -3.883 -3.770 1.00 0.00 C ATOM 80 O GLY A 6 6.912 -3.901 -4.388 1.00 0.00 O ATOM 0 H GLY A 6 3.548 -4.758 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.841 -5.176 -2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.677 -6.028 -3.558 1.00 0.00 H new ATOM 84 N LYS A 7 5.123 -2.803 -3.717 1.00 0.00 N ATOM 85 CA LYS A 7 5.552 -1.559 -4.420 1.00 0.00 C ATOM 86 C LYS A 7 5.628 -0.401 -3.420 1.00 0.00 C ATOM 87 O LYS A 7 4.764 -0.247 -2.577 1.00 0.00 O ATOM 88 CB LYS A 7 4.466 -1.303 -5.468 1.00 0.00 C ATOM 89 CG LYS A 7 4.944 -0.237 -6.456 1.00 0.00 C ATOM 90 CD LYS A 7 6.003 -0.833 -7.392 1.00 0.00 C ATOM 91 CE LYS A 7 5.561 -0.661 -8.850 1.00 0.00 C ATOM 92 NZ LYS A 7 6.184 0.617 -9.302 1.00 0.00 N ATOM 0 H LYS A 7 4.238 -2.732 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 7 6.537 -1.652 -4.877 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.234 -2.227 -5.999 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.547 -0.976 -4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.101 0.137 -7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.361 0.613 -5.915 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.962 -0.340 -7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.147 -1.890 -7.168 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.893 -1.499 -9.463 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.475 -0.619 -8.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.924 0.799 -10.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.844 1.399 -8.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.219 0.546 -9.223 1.00 0.00 H new ATOM 106 N SER A 8 6.660 0.408 -3.506 1.00 0.00 N ATOM 107 CA SER A 8 6.806 1.561 -2.558 1.00 0.00 C ATOM 108 C SER A 8 5.496 2.354 -2.471 1.00 0.00 C ATOM 109 O SER A 8 4.949 2.778 -3.473 1.00 0.00 O ATOM 110 CB SER A 8 7.922 2.428 -3.146 1.00 0.00 C ATOM 111 OG SER A 8 9.183 1.851 -2.829 1.00 0.00 O ATOM 0 H SER A 8 7.408 0.319 -4.193 1.00 0.00 H new ATOM 0 HA SER A 8 7.040 1.229 -1.547 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.806 2.506 -4.227 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.861 3.440 -2.745 1.00 0.00 H new ATOM 0 HG SER A 8 9.899 2.403 -3.206 1.00 0.00 H new ATOM 117 N CYS A 9 4.985 2.542 -1.279 1.00 0.00 N ATOM 118 CA CYS A 9 3.703 3.293 -1.114 1.00 0.00 C ATOM 119 C CYS A 9 3.782 4.222 0.103 1.00 0.00 C ATOM 120 O CYS A 9 4.368 3.885 1.116 1.00 0.00 O ATOM 121 CB CYS A 9 2.644 2.206 -0.899 1.00 0.00 C ATOM 122 SG CYS A 9 1.113 2.950 -0.281 1.00 0.00 S ATOM 0 H CYS A 9 5.402 2.206 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 9 3.476 3.924 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.452 1.683 -1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.010 1.464 -0.189 1.00 0.00 H new ATOM 127 N VAL A 10 3.185 5.385 0.011 1.00 0.00 N ATOM 128 CA VAL A 10 3.210 6.340 1.161 1.00 0.00 C ATOM 129 C VAL A 10 2.027 6.051 2.099 1.00 0.00 C ATOM 130 O VAL A 10 0.882 6.161 1.698 1.00 0.00 O ATOM 131 CB VAL A 10 3.079 7.734 0.535 1.00 0.00 C ATOM 132 CG1 VAL A 10 2.895 8.779 1.640 1.00 0.00 C ATOM 133 CG2 VAL A 10 4.347 8.057 -0.263 1.00 0.00 C ATOM 0 H VAL A 10 2.681 5.714 -0.812 1.00 0.00 H new ATOM 0 HA VAL A 10 4.121 6.254 1.754 1.00 0.00 H new ATOM 0 HB VAL A 10 2.215 7.751 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.802 9.769 1.193 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.994 8.552 2.209 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.758 8.761 2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.254 9.048 -0.708 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.210 8.037 0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.479 7.316 -1.051 1.00 0.00 H new ATOM 143 N PRO A 11 2.343 5.685 3.322 1.00 0.00 N ATOM 144 CA PRO A 11 1.288 5.374 4.322 1.00 0.00 C ATOM 145 C PRO A 11 0.580 6.657 4.774 1.00 0.00 C ATOM 146 O PRO A 11 1.213 7.646 5.096 1.00 0.00 O ATOM 147 CB PRO A 11 2.060 4.732 5.472 1.00 0.00 C ATOM 148 CG PRO A 11 3.455 5.256 5.345 1.00 0.00 C ATOM 149 CD PRO A 11 3.694 5.531 3.883 1.00 0.00 C ATOM 0 HA PRO A 11 0.505 4.724 3.932 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.625 4.998 6.436 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.039 3.644 5.402 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.580 6.165 5.933 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.175 4.530 5.723 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.291 6.432 3.739 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.233 4.712 3.406 1.00 0.00 H new ATOM 157 N GLY A 12 -0.729 6.645 4.792 1.00 0.00 N ATOM 158 CA GLY A 12 -1.494 7.857 5.213 1.00 0.00 C ATOM 159 C GLY A 12 -2.407 8.302 4.067 1.00 0.00 C ATOM 160 O GLY A 12 -3.591 8.508 4.252 1.00 0.00 O ATOM 0 H GLY A 12 -1.303 5.843 4.532 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.087 7.637 6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.807 8.660 5.479 1.00 0.00 H new ATOM 164 N LYS A 13 -1.863 8.442 2.881 1.00 0.00 N ATOM 165 CA LYS A 13 -2.696 8.865 1.711 1.00 0.00 C ATOM 166 C LYS A 13 -3.215 7.641 0.933 1.00 0.00 C ATOM 167 O LYS A 13 -3.861 7.786 -0.086 1.00 0.00 O ATOM 168 CB LYS A 13 -1.756 9.694 0.831 1.00 0.00 C ATOM 169 CG LYS A 13 -1.853 11.170 1.225 1.00 0.00 C ATOM 170 CD LYS A 13 -1.035 12.015 0.245 1.00 0.00 C ATOM 171 CE LYS A 13 0.415 12.105 0.731 1.00 0.00 C ATOM 172 NZ LYS A 13 1.030 13.197 -0.077 1.00 0.00 N ATOM 0 H LYS A 13 -0.877 8.281 2.673 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.574 9.430 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.730 9.343 0.946 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.020 9.569 -0.219 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.894 11.492 1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.483 11.311 2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.069 11.571 -0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.465 13.013 0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.460 12.330 1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.940 11.161 0.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.025 13.316 0.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.980 12.952 -1.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.515 14.085 0.090 1.00 0.00 H new ATOM 186 N ASN A 14 -2.936 6.441 1.408 1.00 0.00 N ATOM 187 CA ASN A 14 -3.405 5.200 0.706 1.00 0.00 C ATOM 188 C ASN A 14 -3.016 5.236 -0.778 1.00 0.00 C ATOM 189 O ASN A 14 -3.828 5.521 -1.639 1.00 0.00 O ATOM 190 CB ASN A 14 -4.929 5.182 0.876 1.00 0.00 C ATOM 191 CG ASN A 14 -5.281 4.650 2.268 1.00 0.00 C ATOM 192 OD1 ASN A 14 -5.099 5.333 3.257 1.00 0.00 O ATOM 193 ND2 ASN A 14 -5.781 3.449 2.390 1.00 0.00 N ATOM 0 H ASN A 14 -2.399 6.272 2.259 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.947 4.302 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.332 6.186 0.746 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.384 4.555 0.109 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.018 3.087 3.314 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.935 2.874 1.562 1.00 0.00 H new ATOM 200 N GLU A 15 -1.776 4.945 -1.078 1.00 0.00 N ATOM 201 CA GLU A 15 -1.320 4.956 -2.501 1.00 0.00 C ATOM 202 C GLU A 15 -1.353 3.531 -3.073 1.00 0.00 C ATOM 203 O GLU A 15 -0.342 2.990 -3.477 1.00 0.00 O ATOM 204 CB GLU A 15 0.114 5.495 -2.458 1.00 0.00 C ATOM 205 CG GLU A 15 0.090 7.012 -2.240 1.00 0.00 C ATOM 206 CD GLU A 15 1.133 7.675 -3.142 1.00 0.00 C ATOM 207 OE1 GLU A 15 2.309 7.572 -2.832 1.00 0.00 O ATOM 208 OE2 GLU A 15 0.739 8.274 -4.129 1.00 0.00 O ATOM 0 H GLU A 15 -1.058 4.700 -0.397 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.959 5.568 -3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.670 5.011 -1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.629 5.260 -3.389 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.902 7.406 -2.462 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.298 7.243 -1.195 1.00 0.00 H new ATOM 215 N CYS A 16 -2.515 2.922 -3.106 1.00 0.00 N ATOM 216 CA CYS A 16 -2.628 1.531 -3.648 1.00 0.00 C ATOM 217 C CYS A 16 -3.979 1.341 -4.352 1.00 0.00 C ATOM 218 O CYS A 16 -4.855 2.183 -4.274 1.00 0.00 O ATOM 219 CB CYS A 16 -2.529 0.617 -2.423 1.00 0.00 C ATOM 220 SG CYS A 16 -0.789 0.287 -2.048 1.00 0.00 S ATOM 0 H CYS A 16 -3.391 3.330 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.854 1.313 -4.384 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.013 1.087 -1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.054 -0.319 -2.612 1.00 0.00 H new ATOM 225 N CYS A 17 -4.153 0.237 -5.036 1.00 0.00 N ATOM 226 CA CYS A 17 -5.446 -0.017 -5.747 1.00 0.00 C ATOM 227 C CYS A 17 -6.505 -0.535 -4.763 1.00 0.00 C ATOM 228 O CYS A 17 -6.201 -0.873 -3.634 1.00 0.00 O ATOM 229 CB CYS A 17 -5.122 -1.079 -6.801 1.00 0.00 C ATOM 230 SG CYS A 17 -6.243 -0.895 -8.212 1.00 0.00 S ATOM 0 H CYS A 17 -3.455 -0.500 -5.133 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.852 0.889 -6.196 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.088 -0.977 -7.129 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.223 -2.076 -6.371 1.00 0.00 H new ATOM 235 N SER A 18 -7.745 -0.598 -5.188 1.00 0.00 N ATOM 236 CA SER A 18 -8.836 -1.091 -4.286 1.00 0.00 C ATOM 237 C SER A 18 -8.521 -2.507 -3.780 1.00 0.00 C ATOM 238 O SER A 18 -8.134 -3.376 -4.541 1.00 0.00 O ATOM 239 CB SER A 18 -10.101 -1.095 -5.151 1.00 0.00 C ATOM 240 OG SER A 18 -9.913 -1.956 -6.268 1.00 0.00 O ATOM 0 H SER A 18 -8.050 -0.328 -6.123 1.00 0.00 H new ATOM 0 HA SER A 18 -8.949 -0.463 -3.403 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.955 -1.428 -4.562 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.324 -0.084 -5.492 1.00 0.00 H new ATOM 0 HG SER A 18 -9.221 -2.617 -6.058 1.00 0.00 H new ATOM 246 N GLY A 19 -8.678 -2.739 -2.500 1.00 0.00 N ATOM 247 CA GLY A 19 -8.384 -4.092 -1.936 1.00 0.00 C ATOM 248 C GLY A 19 -7.031 -4.062 -1.218 1.00 0.00 C ATOM 249 O GLY A 19 -6.869 -4.641 -0.160 1.00 0.00 O ATOM 0 H GLY A 19 -8.998 -2.048 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.170 -4.387 -1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.368 -4.835 -2.734 1.00 0.00 H new ATOM 253 N TYR A 20 -6.061 -3.389 -1.787 1.00 0.00 N ATOM 254 CA TYR A 20 -4.715 -3.314 -1.144 1.00 0.00 C ATOM 255 C TYR A 20 -4.527 -1.951 -0.466 1.00 0.00 C ATOM 256 O TYR A 20 -4.798 -0.918 -1.049 1.00 0.00 O ATOM 257 CB TYR A 20 -3.712 -3.482 -2.290 1.00 0.00 C ATOM 258 CG TYR A 20 -3.743 -4.906 -2.794 1.00 0.00 C ATOM 259 CD1 TYR A 20 -4.623 -5.265 -3.823 1.00 0.00 C ATOM 260 CD2 TYR A 20 -2.889 -5.865 -2.237 1.00 0.00 C ATOM 261 CE1 TYR A 20 -4.650 -6.582 -4.293 1.00 0.00 C ATOM 262 CE2 TYR A 20 -2.915 -7.183 -2.709 1.00 0.00 C ATOM 263 CZ TYR A 20 -3.796 -7.542 -3.737 1.00 0.00 C ATOM 264 OH TYR A 20 -3.820 -8.840 -4.203 1.00 0.00 O ATOM 0 H TYR A 20 -6.145 -2.888 -2.671 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.585 -4.075 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.954 -2.795 -3.101 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.709 -3.230 -1.947 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.281 -4.525 -4.254 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.210 -5.589 -1.444 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.330 -6.859 -5.085 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.256 -7.923 -2.280 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.165 -9.377 -3.710 1.00 0.00 H new ATOM 274 N ALA A 21 -4.061 -1.945 0.758 1.00 0.00 N ATOM 275 CA ALA A 21 -3.845 -0.655 1.482 1.00 0.00 C ATOM 276 C ALA A 21 -2.356 -0.475 1.799 1.00 0.00 C ATOM 277 O ALA A 21 -1.606 -1.432 1.852 1.00 0.00 O ATOM 278 CB ALA A 21 -4.656 -0.783 2.772 1.00 0.00 C ATOM 0 H ALA A 21 -3.820 -2.782 1.289 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.154 0.208 0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.549 0.128 3.361 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.707 -0.935 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.291 -1.633 3.348 1.00 0.00 H new ATOM 284 N CYS A 22 -1.921 0.743 2.009 1.00 0.00 N ATOM 285 CA CYS A 22 -0.477 0.982 2.321 1.00 0.00 C ATOM 286 C CYS A 22 -0.115 0.370 3.681 1.00 0.00 C ATOM 287 O CYS A 22 -0.933 0.305 4.580 1.00 0.00 O ATOM 288 CB CYS A 22 -0.313 2.503 2.350 1.00 0.00 C ATOM 289 SG CYS A 22 1.329 2.938 1.728 1.00 0.00 S ATOM 0 H CYS A 22 -2.502 1.581 1.978 1.00 0.00 H new ATOM 0 HA CYS A 22 0.181 0.521 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.083 2.975 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.440 2.875 3.367 1.00 0.00 H new ATOM 294 N ASN A 23 1.106 -0.084 3.829 1.00 0.00 N ATOM 295 CA ASN A 23 1.534 -0.705 5.121 1.00 0.00 C ATOM 296 C ASN A 23 2.603 0.153 5.810 1.00 0.00 C ATOM 297 O ASN A 23 3.203 1.022 5.206 1.00 0.00 O ATOM 298 CB ASN A 23 2.114 -2.064 4.727 1.00 0.00 C ATOM 299 CG ASN A 23 1.769 -3.100 5.800 1.00 0.00 C ATOM 300 OD1 ASN A 23 0.633 -3.514 5.916 1.00 0.00 O ATOM 301 ND2 ASN A 23 2.707 -3.540 6.593 1.00 0.00 N ATOM 0 H ASN A 23 1.827 -0.051 3.108 1.00 0.00 H new ATOM 0 HA ASN A 23 0.707 -0.795 5.825 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.712 -2.376 3.763 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.195 -1.990 4.613 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.486 -4.231 7.310 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.661 -3.193 6.496 1.00 0.00 H new ATOM 308 N SER A 24 2.843 -0.095 7.074 1.00 0.00 N ATOM 309 CA SER A 24 3.874 0.691 7.822 1.00 0.00 C ATOM 310 C SER A 24 5.119 -0.167 8.080 1.00 0.00 C ATOM 311 O SER A 24 6.233 0.321 8.039 1.00 0.00 O ATOM 312 CB SER A 24 3.202 1.075 9.142 1.00 0.00 C ATOM 313 OG SER A 24 2.277 2.128 8.907 1.00 0.00 O ATOM 0 H SER A 24 2.367 -0.811 7.623 1.00 0.00 H new ATOM 0 HA SER A 24 4.206 1.567 7.264 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.689 0.212 9.567 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.952 1.389 9.868 1.00 0.00 H new ATOM 0 HG SER A 24 1.843 2.376 9.750 1.00 0.00 H new ATOM 319 N ARG A 25 4.938 -1.442 8.346 1.00 0.00 N ATOM 320 CA ARG A 25 6.109 -2.341 8.607 1.00 0.00 C ATOM 321 C ARG A 25 7.065 -2.342 7.405 1.00 0.00 C ATOM 322 O ARG A 25 8.264 -2.210 7.559 1.00 0.00 O ATOM 323 CB ARG A 25 5.505 -3.734 8.820 1.00 0.00 C ATOM 324 CG ARG A 25 6.528 -4.638 9.511 1.00 0.00 C ATOM 325 CD ARG A 25 7.150 -5.588 8.484 1.00 0.00 C ATOM 326 NE ARG A 25 8.502 -5.908 9.021 1.00 0.00 N ATOM 327 CZ ARG A 25 9.496 -5.085 8.819 1.00 0.00 C ATOM 328 NH1 ARG A 25 9.953 -4.901 7.608 1.00 0.00 N ATOM 329 NH2 ARG A 25 10.030 -4.445 9.827 1.00 0.00 N ATOM 0 H ARG A 25 4.027 -1.898 8.393 1.00 0.00 H new ATOM 0 HA ARG A 25 6.691 -2.015 9.469 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.602 -3.661 9.426 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.213 -4.165 7.862 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.305 -4.034 9.979 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.046 -5.209 10.305 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.549 -6.490 8.366 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.217 -5.119 7.502 1.00 0.00 H new ATOM 0 HE ARG A 25 8.652 -6.769 9.546 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.533 -5.400 6.823 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.729 -4.259 7.448 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.670 -4.589 10.771 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.806 -3.802 9.669 1.00 0.00 H new ATOM 343 N ASP A 26 6.541 -2.481 6.212 1.00 0.00 N ATOM 344 CA ASP A 26 7.414 -2.482 4.996 1.00 0.00 C ATOM 345 C ASP A 26 7.263 -1.163 4.215 1.00 0.00 C ATOM 346 O ASP A 26 7.989 -0.914 3.270 1.00 0.00 O ATOM 347 CB ASP A 26 6.924 -3.661 4.153 1.00 0.00 C ATOM 348 CG ASP A 26 7.212 -4.977 4.881 1.00 0.00 C ATOM 349 OD1 ASP A 26 8.373 -5.339 4.977 1.00 0.00 O ATOM 350 OD2 ASP A 26 6.265 -5.601 5.328 1.00 0.00 O ATOM 0 H ASP A 26 5.544 -2.594 6.027 1.00 0.00 H new ATOM 0 HA ASP A 26 8.469 -2.573 5.255 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.855 -3.566 3.965 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.420 -3.656 3.182 1.00 0.00 H new ATOM 355 N LYS A 27 6.327 -0.320 4.603 1.00 0.00 N ATOM 356 CA LYS A 27 6.117 0.986 3.895 1.00 0.00 C ATOM 357 C LYS A 27 5.822 0.765 2.402 1.00 0.00 C ATOM 358 O LYS A 27 6.290 1.501 1.552 1.00 0.00 O ATOM 359 CB LYS A 27 7.421 1.770 4.092 1.00 0.00 C ATOM 360 CG LYS A 27 7.102 3.257 4.275 1.00 0.00 C ATOM 361 CD LYS A 27 7.704 4.061 3.118 1.00 0.00 C ATOM 362 CE LYS A 27 9.038 4.675 3.556 1.00 0.00 C ATOM 363 NZ LYS A 27 8.715 6.081 3.936 1.00 0.00 N ATOM 0 H LYS A 27 5.696 -0.485 5.387 1.00 0.00 H new ATOM 0 HA LYS A 27 5.259 1.527 4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.956 1.392 4.963 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.075 1.631 3.231 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.023 3.405 4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.504 3.611 5.224 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.856 3.415 2.254 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.014 4.847 2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.466 4.128 4.396 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.770 4.643 2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.582 6.564 4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.316 6.580 3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.022 6.081 4.711 1.00 0.00 H new ATOM 377 N TRP A 28 5.036 -0.235 2.080 1.00 0.00 N ATOM 378 CA TRP A 28 4.698 -0.491 0.645 1.00 0.00 C ATOM 379 C TRP A 28 3.234 -0.929 0.501 1.00 0.00 C ATOM 380 O TRP A 28 2.451 -0.821 1.426 1.00 0.00 O ATOM 381 CB TRP A 28 5.681 -1.578 0.163 1.00 0.00 C ATOM 382 CG TRP A 28 5.494 -2.893 0.879 1.00 0.00 C ATOM 383 CD1 TRP A 28 4.461 -3.229 1.693 1.00 0.00 C ATOM 384 CD2 TRP A 28 6.368 -4.058 0.838 1.00 0.00 C ATOM 385 NE1 TRP A 28 4.651 -4.522 2.145 1.00 0.00 N ATOM 386 CE2 TRP A 28 5.811 -5.074 1.647 1.00 0.00 C ATOM 387 CE3 TRP A 28 7.582 -4.328 0.179 1.00 0.00 C ATOM 388 CZ2 TRP A 28 6.435 -6.314 1.800 1.00 0.00 C ATOM 389 CZ3 TRP A 28 8.213 -5.573 0.330 1.00 0.00 C ATOM 390 CH2 TRP A 28 7.640 -6.564 1.138 1.00 0.00 C ATOM 0 H TRP A 28 4.616 -0.882 2.747 1.00 0.00 H new ATOM 0 HA TRP A 28 4.798 0.409 0.038 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.550 -1.731 -0.908 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.703 -1.230 0.313 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.627 -2.591 1.946 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.010 -5.008 2.772 1.00 0.00 H new ATOM 0 HE3 TRP A 28 8.031 -3.572 -0.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 5.990 -7.074 2.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 9.145 -5.768 -0.179 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.129 -7.520 1.249 1.00 0.00 H new ATOM 401 N CYS A 29 2.857 -1.404 -0.657 1.00 0.00 N ATOM 402 CA CYS A 29 1.442 -1.834 -0.869 1.00 0.00 C ATOM 403 C CYS A 29 1.189 -3.203 -0.225 1.00 0.00 C ATOM 404 O CYS A 29 1.892 -4.163 -0.484 1.00 0.00 O ATOM 405 CB CYS A 29 1.269 -1.907 -2.386 1.00 0.00 C ATOM 406 SG CYS A 29 -0.453 -1.552 -2.816 1.00 0.00 S ATOM 0 H CYS A 29 3.468 -1.513 -1.466 1.00 0.00 H new ATOM 0 HA CYS A 29 0.733 -1.143 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.931 -1.191 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.548 -2.897 -2.747 1.00 0.00 H new ATOM 411 N LYS A 30 0.184 -3.289 0.611 1.00 0.00 N ATOM 412 CA LYS A 30 -0.143 -4.582 1.287 1.00 0.00 C ATOM 413 C LYS A 30 -1.652 -4.851 1.193 1.00 0.00 C ATOM 414 O LYS A 30 -2.397 -4.046 0.670 1.00 0.00 O ATOM 415 CB LYS A 30 0.282 -4.375 2.743 1.00 0.00 C ATOM 416 CG LYS A 30 0.494 -5.732 3.420 1.00 0.00 C ATOM 417 CD LYS A 30 1.954 -5.871 3.853 1.00 0.00 C ATOM 418 CE LYS A 30 2.021 -6.604 5.195 1.00 0.00 C ATOM 419 NZ LYS A 30 3.475 -6.723 5.501 1.00 0.00 N ATOM 0 H LYS A 30 -0.429 -2.511 0.856 1.00 0.00 H new ATOM 0 HA LYS A 30 0.360 -5.436 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.201 -3.791 2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.480 -3.807 3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.162 -5.824 4.286 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.230 -6.537 2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.518 -6.420 3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.414 -4.887 3.941 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.499 -6.049 5.974 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.550 -7.585 5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.613 -6.741 6.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.846 -7.602 5.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.982 -5.909 5.098 1.00 0.00 H new ATOM 433 N VAL A 31 -2.109 -5.971 1.694 1.00 0.00 N ATOM 434 CA VAL A 31 -3.573 -6.277 1.632 1.00 0.00 C ATOM 435 C VAL A 31 -4.285 -5.665 2.845 1.00 0.00 C ATOM 436 O VAL A 31 -3.795 -5.724 3.958 1.00 0.00 O ATOM 437 CB VAL A 31 -3.680 -7.807 1.660 1.00 0.00 C ATOM 438 CG1 VAL A 31 -5.134 -8.219 1.414 1.00 0.00 C ATOM 439 CG2 VAL A 31 -2.792 -8.410 0.566 1.00 0.00 C ATOM 0 H VAL A 31 -1.535 -6.685 2.142 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.040 -5.863 0.738 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.352 -8.172 2.633 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.212 -9.306 1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.769 -7.795 2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.457 -7.849 0.441 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.872 -9.497 0.590 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.116 -8.044 -0.408 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.756 -8.118 0.737 1.00 0.00 H new