USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 6 LYS NZ :NH3+ -123:sc= -0.357 (180deg=-1.89!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0495 X(o=-0.049,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 14 HIS :FLIP no HE2:sc= -0.645 F(o=-1.2,f=-0.64) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -1.058 1.916 -5.991 1.00 72.33 N ATOM 32 CA CYS A 3 -1.059 2.858 -7.103 1.00 43.33 C ATOM 33 C CYS A 3 -2.478 3.101 -7.609 1.00 43.21 C ATOM 34 O CYS A 3 -3.346 2.235 -7.493 1.00 42.34 O ATOM 35 CB CYS A 3 -0.183 2.334 -8.243 1.00 55.12 C ATOM 36 SG CYS A 3 -0.635 0.667 -8.824 1.00 33.24 S ATOM 0 HA CYS A 3 -0.652 3.804 -6.745 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.243 3.028 -9.081 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.856 2.323 -7.913 1.00 55.12 H new ATOM 41 N ALA A 4 -2.706 4.283 -8.171 1.00 13.20 N ATOM 42 CA ALA A 4 -4.018 4.640 -8.696 1.00 44.14 C ATOM 43 C ALA A 4 -4.186 4.149 -10.131 1.00 41.44 C ATOM 44 O ALA A 4 -3.210 4.006 -10.866 1.00 21.54 O ATOM 45 CB ALA A 4 -4.225 6.144 -8.624 1.00 44.33 C ATOM 0 H ALA A 4 -1.998 5.010 -8.275 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.773 4.152 -8.080 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.209 6.395 -9.020 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.157 6.471 -7.587 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.458 6.646 -9.214 1.00 44.33 H new ATOM 51 N GLU A 5 -5.431 3.894 -10.522 1.00 12.14 N ATOM 52 CA GLU A 5 -5.725 3.418 -11.869 1.00 52.13 C ATOM 53 C GLU A 5 -6.239 4.555 -12.747 1.00 43.43 C ATOM 54 O GLU A 5 -6.316 5.705 -12.313 1.00 3.31 O ATOM 55 CB GLU A 5 -6.757 2.290 -11.821 1.00 55.21 C ATOM 56 CG GLU A 5 -6.188 0.964 -11.343 1.00 31.41 C ATOM 57 CD GLU A 5 -7.265 -0.016 -10.922 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.861 -0.660 -11.812 1.00 0.02 O ATOM 59 OE2 GLU A 5 -7.514 -0.139 -9.705 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.251 4.009 -9.926 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.800 3.037 -12.302 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.574 2.584 -11.162 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.183 2.156 -12.815 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.591 0.521 -12.140 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.517 1.143 -10.503 1.00 31.41 H new ATOM 66 N LYS A 6 -6.590 4.226 -13.985 1.00 53.43 N ATOM 67 CA LYS A 6 -7.097 5.217 -14.927 1.00 22.21 C ATOM 68 C LYS A 6 -8.332 5.916 -14.368 1.00 10.44 C ATOM 69 O LYS A 6 -9.348 5.278 -14.097 1.00 72.14 O ATOM 70 CB LYS A 6 -7.434 4.554 -16.265 1.00 73.14 C ATOM 71 CG LYS A 6 -7.389 5.509 -17.445 1.00 4.13 C ATOM 72 CD LYS A 6 -7.614 4.783 -18.759 1.00 53.41 C ATOM 73 CE LYS A 6 -9.056 4.320 -18.901 1.00 41.42 C ATOM 74 NZ LYS A 6 -9.266 2.970 -18.305 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.533 3.279 -14.360 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.319 5.964 -15.085 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.735 3.737 -16.443 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.429 4.114 -16.202 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.149 6.280 -17.319 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.424 6.014 -17.468 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -7.359 5.443 -19.588 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -6.947 3.923 -18.819 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.718 5.038 -18.416 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -9.328 4.298 -19.956 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -9.647 2.327 -19.028 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -8.359 2.600 -17.956 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.938 3.040 -17.515 1.00 73.04 H new ATOM 88 N GLY A 7 -8.237 7.231 -14.199 1.00 65.54 N ATOM 89 CA GLY A 7 -9.355 7.994 -13.674 1.00 35.34 C ATOM 90 C GLY A 7 -9.292 8.153 -12.168 1.00 65.24 C ATOM 91 O GLY A 7 -9.922 9.049 -11.605 1.00 13.33 O ATOM 0 H GLY A 7 -7.406 7.782 -14.416 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.369 8.979 -14.140 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.288 7.500 -13.945 1.00 35.34 H new ATOM 95 N ILE A 8 -8.531 7.281 -11.515 1.00 53.05 N ATOM 96 CA ILE A 8 -8.391 7.329 -10.064 1.00 25.51 C ATOM 97 C ILE A 8 -7.460 8.460 -9.639 1.00 21.01 C ATOM 98 O ILE A 8 -6.240 8.355 -9.764 1.00 10.01 O ATOM 99 CB ILE A 8 -7.851 5.999 -9.507 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.716 4.831 -9.986 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.803 6.040 -7.987 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.154 4.915 -9.525 1.00 31.12 C ATOM 0 H ILE A 8 -8.003 6.534 -11.966 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.386 7.508 -9.656 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.837 5.853 -9.879 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.694 4.796 -11.075 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.282 3.897 -9.628 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.419 5.092 -7.609 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.149 6.850 -7.665 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.807 6.207 -7.596 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.708 4.055 -9.901 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.187 4.919 -8.436 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.605 5.832 -9.905 1.00 31.12 H new ATOM 114 N LYS A 9 -8.045 9.541 -9.134 1.00 24.43 N ATOM 115 CA LYS A 9 -7.270 10.692 -8.687 1.00 63.34 C ATOM 116 C LYS A 9 -6.209 10.273 -7.673 1.00 64.35 C ATOM 117 O LYS A 9 -6.312 9.213 -7.053 1.00 64.23 O ATOM 118 CB LYS A 9 -8.191 11.746 -8.069 1.00 13.33 C ATOM 119 CG LYS A 9 -9.123 12.402 -9.073 1.00 43.05 C ATOM 120 CD LYS A 9 -10.470 11.699 -9.126 1.00 53.10 C ATOM 121 CE LYS A 9 -11.571 12.640 -9.592 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.806 11.900 -9.978 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.054 9.644 -9.024 1.00 24.43 H new ATOM 0 HA LYS A 9 -6.770 11.120 -9.556 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -8.786 11.281 -7.283 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -7.582 12.515 -7.594 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -9.268 13.449 -8.806 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -8.664 12.386 -10.061 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -10.410 10.845 -9.801 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.717 11.308 -8.139 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.805 13.348 -8.797 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.216 13.222 -10.442 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -13.532 12.576 -10.290 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -12.589 11.243 -10.754 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -13.160 11.364 -9.160 1.00 32.34 H new ATOM 136 N CYS A 10 -5.191 11.111 -7.508 1.00 32.15 N ATOM 137 CA CYS A 10 -4.112 10.829 -6.569 1.00 13.41 C ATOM 138 C CYS A 10 -3.568 12.118 -5.962 1.00 5.45 C ATOM 139 O CYS A 10 -3.372 13.113 -6.661 1.00 62.30 O ATOM 140 CB CYS A 10 -2.985 10.068 -7.269 1.00 31.41 C ATOM 141 SG CYS A 10 -2.460 10.804 -8.850 1.00 21.53 S ATOM 0 H CYS A 10 -5.091 11.992 -8.013 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.515 10.212 -5.766 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.125 10.018 -6.601 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.310 9.043 -7.448 1.00 31.41 H new ATOM 146 N HIS A 11 -3.327 12.095 -4.654 1.00 42.42 N ATOM 147 CA HIS A 11 -2.805 13.262 -3.952 1.00 71.02 C ATOM 148 C HIS A 11 -1.283 13.200 -3.854 1.00 41.55 C ATOM 149 O HIS A 11 -0.591 14.159 -4.194 1.00 55.20 O ATOM 150 CB HIS A 11 -3.414 13.356 -2.554 1.00 11.35 C ATOM 151 CG HIS A 11 -4.889 13.618 -2.559 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.644 13.690 -1.408 1.00 42.31 N ATOM 153 CD2 HIS A 11 -5.747 13.828 -3.584 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.904 13.930 -1.725 1.00 55.23 C ATOM 155 NE2 HIS A 11 -6.993 14.019 -3.040 1.00 31.32 N ATOM 0 H HIS A 11 -3.485 11.281 -4.060 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.079 14.151 -4.520 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.220 12.426 -2.019 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -2.914 14.152 -2.002 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.498 13.843 -4.635 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.722 14.035 -1.028 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.848 14.200 -3.566 1.00 31.32 H new ATOM 163 N ASN A 12 -0.769 12.068 -3.386 1.00 53.42 N ATOM 164 CA ASN A 12 0.669 11.883 -3.242 1.00 34.40 C ATOM 165 C ASN A 12 1.103 10.531 -3.800 1.00 30.21 C ATOM 166 O ASN A 12 2.269 10.149 -3.694 1.00 3.20 O ATOM 167 CB ASN A 12 1.074 11.993 -1.770 1.00 60.31 C ATOM 168 CG ASN A 12 2.471 12.555 -1.595 1.00 4.41 C ATOM 169 OD1 ASN A 12 2.763 13.670 -2.029 1.00 15.32 O ATOM 170 ND2 ASN A 12 3.344 11.782 -0.958 1.00 31.33 N ATOM 0 H ASN A 12 -1.328 11.264 -3.100 1.00 53.42 H new ATOM 0 HA ASN A 12 1.169 12.668 -3.810 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.361 12.630 -1.247 1.00 60.31 H new ATOM 0 HB3 ASN A 12 1.021 11.008 -1.307 1.00 60.31 H new ATOM 0 HD21 ASN A 12 4.300 12.106 -0.812 1.00 31.33 H new ATOM 0 HD22 ASN A 12 3.058 10.865 -0.615 1.00 31.33 H new ATOM 177 N ILE A 13 0.157 9.811 -4.395 1.00 62.34 N ATOM 178 CA ILE A 13 0.441 8.504 -4.971 1.00 4.52 C ATOM 179 C ILE A 13 0.551 8.584 -6.490 1.00 72.33 C ATOM 180 O ILE A 13 0.012 9.499 -7.114 1.00 32.32 O ATOM 181 CB ILE A 13 -0.644 7.477 -4.599 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.173 6.060 -4.935 1.00 4.32 C ATOM 183 CG2 ILE A 13 -1.944 7.794 -5.325 1.00 10.05 C ATOM 184 CD1 ILE A 13 -0.958 4.979 -4.227 1.00 23.52 C ATOM 0 H ILE A 13 -0.813 10.112 -4.490 1.00 62.34 H new ATOM 0 HA ILE A 13 1.395 8.178 -4.557 1.00 4.52 H new ATOM 0 HB ILE A 13 -0.825 7.535 -3.526 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.248 5.906 -6.012 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.880 5.964 -4.672 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.702 7.059 -5.052 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.285 8.790 -5.042 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.777 7.760 -6.402 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.570 4.001 -4.512 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.862 5.107 -3.149 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.009 5.048 -4.509 1.00 23.52 H new ATOM 196 N HIS A 14 1.252 7.620 -7.080 1.00 34.25 N ATOM 197 CA HIS A 14 1.430 7.581 -8.526 1.00 73.30 C ATOM 198 C HIS A 14 0.535 6.516 -9.155 1.00 40.11 C ATOM 199 O HIS A 14 0.161 5.541 -8.503 1.00 51.13 O ATOM 200 CB HIS A 14 2.893 7.304 -8.873 1.00 72.22 C ATOM 201 CG HIS A 14 3.337 7.948 -10.152 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.744 9.213 -10.411 1.00 13.52 N flip ATOM 203 CD2 HIS A 14 3.396 7.273 -11.352 1.00 3.32 C flip ATOM 204 CE1 HIS A 14 4.039 9.279 -11.750 1.00 15.02 C flip ATOM 205 NE2 HIS A 14 3.821 8.095 -12.296 1.00 71.45 N flip ATOM 0 H HIS A 14 1.705 6.856 -6.578 1.00 34.25 H new ATOM 0 HA HIS A 14 1.146 8.553 -8.929 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.525 7.659 -8.059 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.043 6.227 -8.947 1.00 72.22 H new ATOM 0 HD1 HIS A 14 3.818 9.975 -9.737 1.00 13.52 H new ATOM 0 HD2 HIS A 14 3.136 6.235 -11.498 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.392 10.156 -12.273 1.00 15.02 H new ATOM 213 N CYS A 15 0.197 6.710 -10.425 1.00 34.01 N ATOM 214 CA CYS A 15 -0.654 5.768 -11.142 1.00 30.12 C ATOM 215 C CYS A 15 0.116 4.500 -11.496 1.00 53.45 C ATOM 216 O CYS A 15 1.327 4.537 -11.722 1.00 43.32 O ATOM 217 CB CYS A 15 -1.207 6.414 -12.414 1.00 74.22 C ATOM 218 SG CYS A 15 -1.911 8.075 -12.159 1.00 33.34 S ATOM 0 H CYS A 15 0.499 7.511 -10.979 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.484 5.498 -10.489 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.408 6.479 -13.152 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.976 5.765 -12.833 1.00 74.22 H new ATOM 223 N CYS A 16 -0.593 3.377 -11.543 1.00 71.44 N ATOM 224 CA CYS A 16 0.022 2.096 -11.870 1.00 71.12 C ATOM 225 C CYS A 16 0.766 2.174 -13.201 1.00 21.02 C ATOM 226 O CYS A 16 0.702 3.183 -13.902 1.00 51.14 O ATOM 227 CB CYS A 16 -1.040 0.998 -11.930 1.00 75.41 C ATOM 228 SG CYS A 16 -1.941 0.747 -10.368 1.00 50.24 S ATOM 0 H CYS A 16 -1.595 3.328 -11.359 1.00 71.44 H new ATOM 0 HA CYS A 16 0.740 1.855 -11.086 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.756 1.243 -12.714 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.562 0.061 -12.216 1.00 75.41 H new ATOM 233 N SER A 17 1.471 1.100 -13.541 1.00 65.23 N ATOM 234 CA SER A 17 2.231 1.046 -14.784 1.00 11.12 C ATOM 235 C SER A 17 1.345 1.394 -15.977 1.00 42.44 C ATOM 236 O SER A 17 0.195 0.964 -16.058 1.00 2.52 O ATOM 237 CB SER A 17 2.840 -0.344 -14.976 1.00 40.10 C ATOM 238 OG SER A 17 3.736 -0.657 -13.924 1.00 74.44 O ATOM 0 H SER A 17 1.532 0.255 -12.973 1.00 65.23 H new ATOM 0 HA SER A 17 3.034 1.780 -14.722 1.00 11.12 H new ATOM 0 HB2 SER A 17 2.046 -1.090 -15.016 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.365 -0.386 -15.930 1.00 40.10 H new ATOM 0 HG SER A 17 4.111 -1.551 -14.069 1.00 74.44 H new ATOM 244 N GLY A 18 1.890 2.177 -16.903 1.00 33.02 N ATOM 245 CA GLY A 18 1.136 2.570 -18.079 1.00 44.11 C ATOM 246 C GLY A 18 0.502 3.939 -17.932 1.00 74.43 C ATOM 247 O GLY A 18 0.267 4.633 -18.921 1.00 64.43 O ATOM 0 H GLY A 18 2.840 2.546 -16.860 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.796 2.570 -18.946 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.358 1.832 -18.271 1.00 44.11 H new ATOM 251 N LEU A 19 0.223 4.329 -16.693 1.00 24.11 N ATOM 252 CA LEU A 19 -0.389 5.624 -16.418 1.00 60.22 C ATOM 253 C LEU A 19 0.528 6.489 -15.560 1.00 32.32 C ATOM 254 O LEU A 19 1.340 5.977 -14.787 1.00 42.01 O ATOM 255 CB LEU A 19 -1.735 5.435 -15.715 1.00 14.23 C ATOM 256 CG LEU A 19 -2.698 4.442 -16.365 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.646 3.861 -15.328 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.478 5.113 -17.487 1.00 41.13 C ATOM 0 H LEU A 19 0.411 3.767 -15.863 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.550 6.131 -17.369 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.545 5.110 -14.692 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.230 6.404 -15.655 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.115 3.626 -16.792 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.324 3.156 -15.809 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -3.072 3.344 -14.559 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.223 4.665 -14.871 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.159 4.392 -17.939 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.050 5.948 -17.083 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.784 5.480 -18.243 1.00 41.13 H new ATOM 270 N THR A 20 0.394 7.805 -15.698 1.00 60.22 N ATOM 271 CA THR A 20 1.209 8.741 -14.936 1.00 72.20 C ATOM 272 C THR A 20 0.341 9.759 -14.207 1.00 12.50 C ATOM 273 O THR A 20 -0.655 10.241 -14.746 1.00 35.11 O ATOM 274 CB THR A 20 2.203 9.489 -15.844 1.00 60.35 C ATOM 275 OG1 THR A 20 2.824 8.571 -16.751 1.00 31.33 O ATOM 276 CG2 THR A 20 3.269 10.192 -15.018 1.00 54.11 C ATOM 0 H THR A 20 -0.273 8.246 -16.332 1.00 60.22 H new ATOM 0 HA THR A 20 1.766 8.153 -14.206 1.00 72.20 H new ATOM 0 HB THR A 20 1.650 10.240 -16.408 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.453 9.054 -17.326 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.959 10.713 -15.682 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.796 10.911 -14.350 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.817 9.456 -14.430 1.00 54.11 H new ATOM 284 N CYS A 21 0.724 10.083 -12.976 1.00 62.33 N ATOM 285 CA CYS A 21 -0.020 11.044 -12.172 1.00 53.03 C ATOM 286 C CYS A 21 0.107 12.452 -12.750 1.00 53.45 C ATOM 287 O CYS A 21 0.985 13.220 -12.355 1.00 43.23 O ATOM 288 CB CYS A 21 0.482 11.028 -10.726 1.00 22.12 C ATOM 289 SG CYS A 21 -0.755 11.571 -9.504 1.00 24.43 S ATOM 0 H CYS A 21 1.546 9.693 -12.514 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.071 10.757 -12.188 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.805 10.017 -10.476 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.359 11.671 -10.650 1.00 22.12 H new ATOM 294 N LYS A 22 -0.775 12.782 -13.686 1.00 73.52 N ATOM 295 CA LYS A 22 -0.764 14.096 -14.319 1.00 72.41 C ATOM 296 C LYS A 22 -1.761 15.033 -13.643 1.00 64.04 C ATOM 297 O LYS A 22 -2.884 14.639 -13.330 1.00 15.52 O ATOM 298 CB LYS A 22 -1.093 13.970 -15.808 1.00 23.13 C ATOM 299 CG LYS A 22 0.003 13.304 -16.620 1.00 50.55 C ATOM 300 CD LYS A 22 1.033 14.313 -17.101 1.00 32.32 C ATOM 301 CE LYS A 22 2.338 13.635 -17.488 1.00 23.25 C ATOM 302 NZ LYS A 22 3.262 13.506 -16.326 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.507 12.158 -14.024 1.00 73.52 H new ATOM 0 HA LYS A 22 0.235 14.517 -14.209 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.015 13.399 -15.921 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.282 14.963 -16.215 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.494 12.542 -16.014 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.437 12.795 -17.478 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.637 14.859 -17.958 1.00 32.32 H new ATOM 0 HD3 LYS A 22 1.221 15.045 -16.316 1.00 32.32 H new ATOM 0 HE2 LYS A 22 2.127 12.646 -17.896 1.00 23.25 H new ATOM 0 HE3 LYS A 22 2.825 14.208 -18.277 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 4.140 13.039 -16.631 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 3.484 14.451 -15.952 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 2.808 12.938 -15.583 1.00 52.21 H new ATOM 316 N CYS A 23 -1.342 16.275 -13.424 1.00 43.22 N ATOM 317 CA CYS A 23 -2.198 17.268 -12.787 1.00 72.34 C ATOM 318 C CYS A 23 -2.079 18.618 -13.489 1.00 50.21 C ATOM 319 O CYS A 23 -1.024 19.252 -13.467 1.00 42.52 O ATOM 320 CB CYS A 23 -1.832 17.416 -11.309 1.00 75.34 C ATOM 321 SG CYS A 23 -1.708 15.836 -10.413 1.00 44.34 S ATOM 0 H CYS A 23 -0.415 16.617 -13.678 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.230 16.926 -12.866 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.880 17.941 -11.232 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -2.580 18.040 -10.821 1.00 75.34 H new ATOM 326 N LYS A 24 -3.170 19.054 -14.111 1.00 71.31 N ATOM 327 CA LYS A 24 -3.191 20.328 -14.819 1.00 64.23 C ATOM 328 C LYS A 24 -3.999 21.366 -14.046 1.00 23.40 C ATOM 329 O LYS A 24 -5.198 21.196 -13.828 1.00 51.42 O ATOM 330 CB LYS A 24 -3.778 20.148 -16.220 1.00 64.25 C ATOM 331 CG LYS A 24 -3.153 19.004 -16.999 1.00 44.21 C ATOM 332 CD LYS A 24 -3.528 19.060 -18.470 1.00 42.33 C ATOM 333 CE LYS A 24 -2.609 19.993 -19.244 1.00 52.03 C ATOM 334 NZ LYS A 24 -3.280 20.562 -20.446 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.052 18.542 -14.139 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.164 20.684 -14.906 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -4.851 19.976 -16.136 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -3.647 21.073 -16.781 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.068 19.043 -16.897 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.479 18.054 -16.576 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -3.476 18.059 -18.898 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -4.560 19.397 -18.571 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -2.282 20.804 -18.593 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -1.715 19.450 -19.550 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -2.621 21.192 -20.946 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -3.569 19.790 -21.080 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -4.119 21.102 -20.152 1.00 44.35 H new ATOM 348 N GLY A 25 -3.335 22.443 -13.637 1.00 2.54 N ATOM 349 CA GLY A 25 -4.009 23.492 -12.895 1.00 72.10 C ATOM 350 C GLY A 25 -4.458 23.035 -11.521 1.00 43.54 C ATOM 351 O GLY A 25 -3.633 22.754 -10.653 1.00 22.30 O ATOM 0 H GLY A 25 -2.343 22.607 -13.806 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.339 24.346 -12.790 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.875 23.834 -13.461 1.00 72.10 H new ATOM 355 N SER A 26 -5.771 22.961 -11.324 1.00 40.11 N ATOM 356 CA SER A 26 -6.329 22.539 -10.045 1.00 52.30 C ATOM 357 C SER A 26 -6.997 21.174 -10.167 1.00 21.41 C ATOM 358 O SER A 26 -7.914 20.849 -9.413 1.00 71.42 O ATOM 359 CB SER A 26 -7.340 23.571 -9.541 1.00 12.41 C ATOM 360 OG SER A 26 -6.875 24.892 -9.764 1.00 74.25 O ATOM 0 H SER A 26 -6.467 23.188 -12.034 1.00 40.11 H new ATOM 0 HA SER A 26 -5.512 22.461 -9.328 1.00 52.30 H new ATOM 0 HB2 SER A 26 -8.294 23.428 -10.048 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.519 23.420 -8.476 1.00 12.41 H new ATOM 0 HG SER A 26 -7.540 25.533 -9.435 1.00 74.25 H new ATOM 366 N SER A 27 -6.531 20.377 -11.124 1.00 31.30 N ATOM 367 CA SER A 27 -7.085 19.047 -11.349 1.00 43.10 C ATOM 368 C SER A 27 -5.991 17.985 -11.290 1.00 11.43 C ATOM 369 O SER A 27 -4.846 18.235 -11.669 1.00 1.23 O ATOM 370 CB SER A 27 -7.795 18.990 -12.703 1.00 65.12 C ATOM 371 OG SER A 27 -9.137 19.433 -12.594 1.00 30.54 O ATOM 0 H SER A 27 -5.771 20.630 -11.756 1.00 31.30 H new ATOM 0 HA SER A 27 -7.808 18.843 -10.559 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.261 19.610 -13.423 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.775 17.969 -13.085 1.00 65.12 H new ATOM 0 HG SER A 27 -9.569 19.389 -13.473 1.00 30.54 H new ATOM 377 N CYS A 28 -6.351 16.800 -10.811 1.00 21.43 N ATOM 378 CA CYS A 28 -5.403 15.698 -10.702 1.00 54.41 C ATOM 379 C CYS A 28 -6.056 14.376 -11.096 1.00 72.55 C ATOM 380 O CYS A 28 -6.849 13.813 -10.342 1.00 51.42 O ATOM 381 CB CYS A 28 -4.860 15.605 -9.274 1.00 40.22 C ATOM 382 SG CYS A 28 -3.149 14.990 -9.167 1.00 54.31 S ATOM 0 H CYS A 28 -7.294 16.578 -10.492 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.578 15.893 -11.387 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -4.909 16.592 -8.813 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -5.508 14.949 -8.693 1.00 40.22 H new ATOM 387 N VAL A 29 -5.714 13.885 -12.283 1.00 54.31 N ATOM 388 CA VAL A 29 -6.265 12.629 -12.778 1.00 63.51 C ATOM 389 C VAL A 29 -5.204 11.815 -13.510 1.00 11.25 C ATOM 390 O VAL A 29 -4.287 12.371 -14.116 1.00 72.41 O ATOM 391 CB VAL A 29 -7.455 12.873 -13.727 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.131 11.558 -14.083 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.447 13.839 -13.097 1.00 25.33 C ATOM 0 H VAL A 29 -5.058 14.338 -12.920 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.612 12.071 -11.909 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.080 13.321 -14.647 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.969 11.749 -14.754 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.414 10.902 -14.576 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.496 11.079 -13.174 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.281 14.001 -13.780 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.819 13.420 -12.162 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.952 14.790 -12.897 1.00 25.33 H new ATOM 403 N CYS A 30 -5.337 10.494 -13.452 1.00 53.41 N ATOM 404 CA CYS A 30 -4.390 9.601 -14.109 1.00 41.30 C ATOM 405 C CYS A 30 -4.631 9.565 -15.615 1.00 25.25 C ATOM 406 O CYS A 30 -5.743 9.297 -16.071 1.00 21.13 O ATOM 407 CB CYS A 30 -4.503 8.189 -13.530 1.00 21.42 C ATOM 408 SG CYS A 30 -3.915 8.041 -11.812 1.00 35.13 S ATOM 0 H CYS A 30 -6.091 10.018 -12.957 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.385 9.982 -13.929 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.545 7.872 -13.575 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.934 7.504 -14.158 1.00 21.42 H new ATOM 413 N ARG A 31 -3.582 9.839 -16.384 1.00 40.45 N ATOM 414 CA ARG A 31 -3.679 9.839 -17.839 1.00 64.32 C ATOM 415 C ARG A 31 -2.435 9.219 -18.467 1.00 34.10 C ATOM 416 O ARG A 31 -1.352 9.246 -17.882 1.00 65.24 O ATOM 417 CB ARG A 31 -3.870 11.265 -18.358 1.00 12.21 C ATOM 418 CG ARG A 31 -5.058 11.984 -17.740 1.00 50.23 C ATOM 419 CD ARG A 31 -6.374 11.465 -18.297 1.00 54.31 C ATOM 420 NE ARG A 31 -6.425 11.550 -19.754 1.00 22.22 N ATOM 421 CZ ARG A 31 -6.668 12.676 -20.416 1.00 3.55 C ATOM 422 NH1 ARG A 31 -6.882 13.805 -19.755 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -6.697 12.673 -21.743 1.00 55.12 N ATOM 0 H ARG A 31 -2.655 10.064 -16.023 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.544 9.238 -18.121 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.965 11.839 -18.159 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.997 11.235 -19.440 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.042 11.852 -16.658 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.977 13.054 -17.932 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.514 10.429 -17.990 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.198 12.038 -17.872 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.265 10.699 -20.293 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -6.860 13.811 -18.735 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -7.068 14.668 -20.266 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.533 11.806 -22.255 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -6.884 13.538 -22.251 1.00 55.12 H new