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+ -151:sc=-0.00438 (180deg=-0.982) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0267 X(o=-0.027,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0729 X(o=-0.073,f=-0.073) USER MOD Single : A 14 HIS : no HD1:sc= -0.0979 K(o=-0.098,f=-0.62) 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+ 170:sc= 0 (180deg=-0.0564) 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 -0.903 1.969 -5.881 1.00 72.33 N ATOM 32 CA CYS A 3 -0.911 2.933 -6.975 1.00 43.33 C ATOM 33 C CYS A 3 -2.330 3.166 -7.484 1.00 43.21 C ATOM 34 O CYS A 3 -3.207 2.318 -7.320 1.00 42.34 O ATOM 35 CB CYS A 3 -0.021 2.443 -8.120 1.00 55.12 C ATOM 36 SG CYS A 3 -0.319 0.713 -8.605 1.00 33.24 S ATOM 0 HA CYS A 3 -0.520 3.878 -6.597 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.177 3.084 -8.987 1.00 55.12 H new ATOM 0 HB3 CYS A 3 1.023 2.552 -7.827 1.00 55.12 H new ATOM 41 N ALA A 4 -2.549 4.322 -8.102 1.00 13.20 N ATOM 42 CA ALA A 4 -3.860 4.667 -8.637 1.00 44.14 C ATOM 43 C ALA A 4 -4.027 4.148 -10.061 1.00 41.44 C ATOM 44 O ALA A 4 -3.044 3.879 -10.751 1.00 21.54 O ATOM 45 CB ALA A 4 -4.068 6.174 -8.594 1.00 44.33 C ATOM 0 H ALA A 4 -1.835 5.036 -8.245 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.616 4.189 -8.014 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.051 6.417 -8.997 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.002 6.521 -7.563 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.300 6.665 -9.192 1.00 44.33 H new ATOM 51 N GLU A 5 -5.276 4.008 -10.493 1.00 12.14 N ATOM 52 CA GLU A 5 -5.569 3.519 -11.834 1.00 52.13 C ATOM 53 C GLU A 5 -6.137 4.634 -12.708 1.00 43.43 C ATOM 54 O GLU A 5 -6.340 5.758 -12.248 1.00 3.31 O ATOM 55 CB GLU A 5 -6.556 2.353 -11.772 1.00 55.21 C ATOM 56 CG GLU A 5 -5.909 1.027 -11.409 1.00 31.41 C ATOM 57 CD GLU A 5 -6.887 -0.132 -11.455 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.657 -0.221 -12.434 1.00 0.02 O ATOM 59 OE2 GLU A 5 -6.882 -0.950 -10.512 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.101 4.226 -9.934 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.636 3.172 -12.278 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.331 2.582 -11.040 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.050 2.254 -12.739 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.085 0.829 -12.095 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.482 1.097 -10.409 1.00 31.41 H new ATOM 66 N LYS A 6 -6.392 4.315 -13.973 1.00 53.43 N ATOM 67 CA LYS A 6 -6.936 5.288 -14.913 1.00 22.21 C ATOM 68 C LYS A 6 -8.234 5.890 -14.382 1.00 10.44 C ATOM 69 O LYS A 6 -9.193 5.172 -14.103 1.00 72.14 O ATOM 70 CB LYS A 6 -7.185 4.630 -16.272 1.00 73.14 C ATOM 71 CG LYS A 6 -7.137 5.603 -17.437 1.00 4.13 C ATOM 72 CD LYS A 6 -6.917 4.884 -18.756 1.00 53.41 C ATOM 73 CE LYS A 6 -8.234 4.450 -19.381 1.00 41.42 C ATOM 74 NZ LYS A 6 -8.785 3.232 -18.724 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.230 3.390 -14.371 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.206 6.089 -15.032 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.440 3.850 -16.430 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.160 4.142 -16.257 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.069 6.166 -17.480 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.336 6.324 -17.277 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -6.385 5.540 -19.445 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -6.285 4.011 -18.595 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -8.957 5.262 -19.305 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.085 4.254 -20.443 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -9.350 2.692 -19.411 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -8.003 2.640 -18.378 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.388 3.512 -17.924 1.00 73.04 H new ATOM 88 N GLY A 7 -8.256 7.212 -14.246 1.00 65.54 N ATOM 89 CA GLY A 7 -9.441 7.887 -13.751 1.00 35.34 C ATOM 90 C GLY A 7 -9.411 8.084 -12.248 1.00 65.24 C ATOM 91 O GLY A 7 -10.119 8.937 -11.713 1.00 13.33 O ATOM 0 H GLY A 7 -7.474 7.828 -14.470 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.534 8.857 -14.240 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.324 7.308 -14.021 1.00 35.34 H new ATOM 95 N ILE A 8 -8.590 7.293 -11.566 1.00 53.05 N ATOM 96 CA ILE A 8 -8.471 7.384 -10.116 1.00 25.51 C ATOM 97 C ILE A 8 -7.639 8.595 -9.708 1.00 21.01 C ATOM 98 O ILE A 8 -6.410 8.570 -9.775 1.00 10.01 O ATOM 99 CB ILE A 8 -7.833 6.114 -9.522 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.641 4.877 -9.922 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.742 6.226 -8.007 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.050 4.872 -9.374 1.00 31.12 C ATOM 0 H ILE A 8 -7.997 6.582 -11.994 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.482 7.491 -9.723 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.824 6.011 -9.921 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.683 4.816 -11.010 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.121 3.985 -9.573 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.289 5.321 -7.602 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.130 7.088 -7.742 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.742 6.349 -7.591 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.563 3.966 -9.698 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.017 4.901 -8.285 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.587 5.745 -9.744 1.00 31.12 H new ATOM 114 N LYS A 9 -8.318 9.655 -9.282 1.00 24.43 N ATOM 115 CA LYS A 9 -7.643 10.877 -8.860 1.00 63.34 C ATOM 116 C LYS A 9 -6.628 10.585 -7.759 1.00 64.35 C ATOM 117 O LYS A 9 -6.928 9.882 -6.794 1.00 64.23 O ATOM 118 CB LYS A 9 -8.665 11.904 -8.366 1.00 13.33 C ATOM 119 CG LYS A 9 -9.343 12.674 -9.487 1.00 43.05 C ATOM 120 CD LYS A 9 -10.779 13.023 -9.134 1.00 53.10 C ATOM 121 CE LYS A 9 -11.512 13.633 -10.320 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.837 14.187 -9.927 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.335 9.692 -9.220 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.113 11.285 -9.720 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.425 11.393 -7.776 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.167 12.610 -7.701 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.785 13.588 -9.691 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.326 12.079 -10.400 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.302 12.125 -8.804 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.790 13.723 -8.299 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -10.902 14.424 -10.756 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.649 12.875 -11.091 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -13.305 14.593 -10.762 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -13.428 13.427 -9.534 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -12.704 14.928 -9.210 1.00 32.34 H new ATOM 136 N CYS A 10 -5.426 11.130 -7.910 1.00 32.15 N ATOM 137 CA CYS A 10 -4.366 10.929 -6.928 1.00 13.41 C ATOM 138 C CYS A 10 -3.893 12.263 -6.359 1.00 5.45 C ATOM 139 O CYS A 10 -3.714 13.236 -7.093 1.00 62.30 O ATOM 140 CB CYS A 10 -3.189 10.186 -7.563 1.00 31.41 C ATOM 141 SG CYS A 10 -2.643 10.880 -9.156 1.00 21.53 S ATOM 0 H CYS A 10 -5.161 11.714 -8.703 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.768 10.328 -6.112 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.349 10.196 -6.868 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.469 9.143 -7.710 1.00 31.41 H new ATOM 146 N HIS A 11 -3.690 12.302 -5.045 1.00 42.42 N ATOM 147 CA HIS A 11 -3.236 13.516 -4.377 1.00 71.02 C ATOM 148 C HIS A 11 -1.717 13.521 -4.232 1.00 41.55 C ATOM 149 O HIS A 11 -1.053 14.491 -4.591 1.00 55.20 O ATOM 150 CB HIS A 11 -3.892 13.642 -3.002 1.00 11.35 C ATOM 151 CG HIS A 11 -5.329 14.058 -3.059 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.954 14.747 -2.042 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.264 13.881 -4.021 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.213 14.974 -2.375 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.426 14.458 -3.572 1.00 31.32 N ATOM 0 H HIS A 11 -3.833 11.507 -4.423 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.527 14.369 -4.990 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.820 12.685 -2.485 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.336 14.368 -2.408 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.122 13.379 -4.967 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.943 15.493 -1.771 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.310 14.484 -4.080 1.00 31.32 H new ATOM 163 N ASN A 12 -1.175 12.428 -3.702 1.00 53.42 N ATOM 164 CA ASN A 12 0.266 12.307 -3.508 1.00 34.40 C ATOM 165 C ASN A 12 0.769 10.953 -3.997 1.00 30.21 C ATOM 166 O ASN A 12 1.944 10.622 -3.841 1.00 3.20 O ATOM 167 CB ASN A 12 0.620 12.493 -2.031 1.00 60.31 C ATOM 168 CG ASN A 12 -0.116 13.661 -1.402 1.00 4.41 C ATOM 169 OD1 ASN A 12 0.262 14.818 -1.587 1.00 15.32 O ATOM 170 ND2 ASN A 12 -1.172 13.362 -0.655 1.00 31.33 N ATOM 0 H ASN A 12 -1.711 11.615 -3.400 1.00 53.42 H new ATOM 0 HA ASN A 12 0.753 13.088 -4.092 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.381 11.580 -1.485 1.00 60.31 H new ATOM 0 HB3 ASN A 12 1.694 12.650 -1.935 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -1.707 14.106 -0.207 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -1.449 12.388 -0.530 1.00 31.33 H new ATOM 177 N ILE A 13 -0.130 10.172 -4.589 1.00 62.34 N ATOM 178 CA ILE A 13 0.223 8.855 -5.102 1.00 4.52 C ATOM 179 C ILE A 13 0.376 8.879 -6.620 1.00 72.33 C ATOM 180 O ILE A 13 -0.179 9.745 -7.297 1.00 32.32 O ATOM 181 CB ILE A 13 -0.833 7.801 -4.720 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.297 6.392 -4.983 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.121 8.036 -5.495 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.044 5.312 -4.232 1.00 23.52 C ATOM 0 H ILE A 13 -1.108 10.430 -4.725 1.00 62.34 H new ATOM 0 HA ILE A 13 1.176 8.584 -4.648 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.050 7.895 -3.656 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.352 6.185 -6.052 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.756 6.355 -4.705 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.857 7.283 -5.214 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.509 9.028 -5.263 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.920 7.966 -6.564 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.610 4.340 -4.466 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.968 5.495 -3.160 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.093 5.322 -4.528 1.00 23.52 H new ATOM 196 N HIS A 14 1.131 7.920 -7.148 1.00 34.25 N ATOM 197 CA HIS A 14 1.355 7.830 -8.586 1.00 73.30 C ATOM 198 C HIS A 14 0.532 6.697 -9.194 1.00 40.11 C ATOM 199 O HIS A 14 0.197 5.726 -8.514 1.00 51.13 O ATOM 200 CB HIS A 14 2.839 7.611 -8.879 1.00 72.22 C ATOM 201 CG HIS A 14 3.678 8.833 -8.661 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.567 9.633 -7.544 1.00 13.52 N ATOM 203 CD2 HIS A 14 4.649 9.389 -9.425 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.431 10.629 -7.631 1.00 15.02 C ATOM 205 NE2 HIS A 14 5.099 10.503 -8.763 1.00 71.45 N ATOM 0 H HIS A 14 1.597 7.196 -6.602 1.00 34.25 H new ATOM 0 HA HIS A 14 1.038 8.770 -9.038 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.211 6.806 -8.245 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.953 7.282 -9.912 1.00 72.22 H new ATOM 0 HD2 HIS A 14 5.003 9.023 -10.378 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.568 11.413 -6.901 1.00 15.02 H new ATOM 0 HE2 HIS A 14 5.831 11.132 -9.092 1.00 71.45 H new ATOM 213 N CYS A 15 0.211 6.828 -10.476 1.00 34.01 N ATOM 214 CA CYS A 15 -0.574 5.818 -11.175 1.00 30.12 C ATOM 215 C CYS A 15 0.268 4.576 -11.458 1.00 53.45 C ATOM 216 O CYS A 15 1.476 4.668 -11.681 1.00 43.32 O ATOM 217 CB CYS A 15 -1.122 6.384 -12.486 1.00 74.22 C ATOM 218 SG CYS A 15 -1.985 7.978 -12.303 1.00 33.34 S ATOM 0 H CYS A 15 0.483 7.624 -11.053 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.408 5.534 -10.533 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.298 6.507 -13.189 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.808 5.659 -12.924 1.00 74.22 H new ATOM 223 N CYS A 16 -0.378 3.415 -11.447 1.00 71.44 N ATOM 224 CA CYS A 16 0.309 2.154 -11.702 1.00 71.12 C ATOM 225 C CYS A 16 1.012 2.182 -13.056 1.00 21.02 C ATOM 226 O CYS A 16 0.923 3.164 -13.793 1.00 51.14 O ATOM 227 CB CYS A 16 -0.683 0.991 -11.653 1.00 75.41 C ATOM 228 SG CYS A 16 -1.661 0.911 -10.119 1.00 50.24 S ATOM 0 H CYS A 16 -1.377 3.321 -11.264 1.00 71.44 H new ATOM 0 HA CYS A 16 1.061 2.014 -10.925 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.363 1.072 -12.501 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.136 0.056 -11.771 1.00 75.41 H new ATOM 233 N SER A 17 1.710 1.097 -13.376 1.00 65.23 N ATOM 234 CA SER A 17 2.432 0.998 -14.639 1.00 11.12 C ATOM 235 C SER A 17 1.487 1.192 -15.821 1.00 42.44 C ATOM 236 O SER A 17 0.382 0.649 -15.843 1.00 2.52 O ATOM 237 CB SER A 17 3.130 -0.358 -14.747 1.00 40.10 C ATOM 238 OG SER A 17 4.270 -0.281 -15.585 1.00 74.44 O ATOM 0 H SER A 17 1.791 0.274 -12.778 1.00 65.23 H new ATOM 0 HA SER A 17 3.183 1.788 -14.663 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.427 -0.697 -13.755 1.00 40.10 H new ATOM 0 HB3 SER A 17 2.434 -1.098 -15.142 1.00 40.10 H new ATOM 0 HG SER A 17 4.699 -1.161 -15.636 1.00 74.44 H new ATOM 244 N GLY A 18 1.929 1.970 -16.804 1.00 33.02 N ATOM 245 CA GLY A 18 1.112 2.223 -17.976 1.00 44.11 C ATOM 246 C GLY A 18 0.437 3.579 -17.931 1.00 74.43 C ATOM 247 O GLY A 18 0.172 4.185 -18.971 1.00 64.43 O ATOM 0 H GLY A 18 2.839 2.430 -16.809 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.734 2.160 -18.869 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.353 1.445 -18.060 1.00 44.11 H new ATOM 251 N LEU A 19 0.156 4.058 -16.724 1.00 24.11 N ATOM 252 CA LEU A 19 -0.495 5.352 -16.547 1.00 60.22 C ATOM 253 C LEU A 19 0.467 6.366 -15.937 1.00 32.32 C ATOM 254 O LEU A 19 1.523 6.003 -15.418 1.00 42.01 O ATOM 255 CB LEU A 19 -1.732 5.206 -15.658 1.00 14.23 C ATOM 256 CG LEU A 19 -2.818 4.260 -16.171 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.567 3.627 -15.008 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.781 5.002 -17.087 1.00 41.13 C ATOM 0 H LEU A 19 0.369 3.570 -15.854 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.802 5.714 -17.528 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.410 4.859 -14.676 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.174 6.193 -15.519 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.341 3.466 -16.745 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.336 2.957 -15.392 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.869 3.062 -14.390 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.033 4.408 -14.407 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.548 4.314 -17.443 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.252 5.817 -16.537 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.234 5.408 -17.938 1.00 41.13 H new ATOM 270 N THR A 20 0.094 7.641 -16.000 1.00 60.22 N ATOM 271 CA THR A 20 0.922 8.708 -15.453 1.00 72.20 C ATOM 272 C THR A 20 0.083 9.704 -14.662 1.00 12.50 C ATOM 273 O THR A 20 -0.920 10.218 -15.157 1.00 35.11 O ATOM 274 CB THR A 20 1.677 9.459 -16.567 1.00 60.35 C ATOM 275 OG1 THR A 20 2.394 8.529 -17.385 1.00 31.33 O ATOM 276 CG2 THR A 20 2.644 10.473 -15.974 1.00 54.11 C ATOM 0 H THR A 20 -0.777 7.959 -16.425 1.00 60.22 H new ATOM 0 HA THR A 20 1.645 8.238 -14.787 1.00 72.20 H new ATOM 0 HB THR A 20 0.947 9.990 -17.178 1.00 60.35 H new ATOM 0 HG1 THR A 20 2.870 9.014 -18.091 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.166 10.991 -16.778 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.091 11.196 -15.375 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.369 9.959 -15.343 1.00 54.11 H new ATOM 284 N CYS A 21 0.499 9.972 -13.429 1.00 62.33 N ATOM 285 CA CYS A 21 -0.214 10.908 -12.567 1.00 53.03 C ATOM 286 C CYS A 21 0.029 12.348 -13.010 1.00 53.45 C ATOM 287 O CYS A 21 0.937 13.016 -12.515 1.00 43.23 O ATOM 288 CB CYS A 21 0.224 10.729 -11.112 1.00 22.12 C ATOM 289 SG CYS A 21 -0.921 11.455 -9.896 1.00 24.43 S ATOM 0 H CYS A 21 1.327 9.554 -13.004 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.280 10.697 -12.647 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.330 9.664 -10.904 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.208 11.179 -10.982 1.00 22.12 H new ATOM 294 N LYS A 22 -0.789 12.820 -13.943 1.00 73.52 N ATOM 295 CA LYS A 22 -0.666 14.181 -14.453 1.00 72.41 C ATOM 296 C LYS A 22 -1.565 15.136 -13.673 1.00 64.04 C ATOM 297 O LYS A 22 -2.634 14.753 -13.201 1.00 15.52 O ATOM 298 CB LYS A 22 -1.026 14.225 -15.940 1.00 23.13 C ATOM 299 CG LYS A 22 0.160 13.994 -16.859 1.00 50.55 C ATOM 300 CD LYS A 22 -0.238 14.103 -18.322 1.00 32.32 C ATOM 301 CE LYS A 22 -0.737 12.774 -18.865 1.00 23.25 C ATOM 302 NZ LYS A 22 -1.664 12.957 -20.016 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.546 12.280 -14.363 1.00 73.52 H new ATOM 0 HA LYS A 22 0.369 14.498 -14.327 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.786 13.470 -16.144 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.470 15.194 -16.169 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.940 14.723 -16.638 1.00 50.55 H new ATOM 0 HG3 LYS A 22 0.582 13.007 -16.668 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -1.017 14.858 -18.433 1.00 32.32 H new ATOM 0 HD3 LYS A 22 0.617 14.439 -18.909 1.00 32.32 H new ATOM 0 HE2 LYS A 22 0.113 12.167 -19.177 1.00 23.25 H new ATOM 0 HE3 LYS A 22 -1.246 12.226 -18.072 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 -1.982 12.027 -20.357 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -2.488 13.515 -19.713 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -1.171 13.457 -20.783 1.00 52.21 H new ATOM 316 N CYS A 23 -1.122 16.382 -13.543 1.00 43.22 N ATOM 317 CA CYS A 23 -1.885 17.394 -12.823 1.00 72.34 C ATOM 318 C CYS A 23 -1.886 18.719 -13.581 1.00 50.21 C ATOM 319 O CYS A 23 -0.843 19.353 -13.746 1.00 42.52 O ATOM 320 CB CYS A 23 -1.307 17.597 -11.420 1.00 75.34 C ATOM 321 SG CYS A 23 -1.756 16.288 -10.235 1.00 44.34 S ATOM 0 H CYS A 23 -0.238 16.715 -13.927 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.914 17.044 -12.738 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.221 17.652 -11.490 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.650 18.556 -11.033 1.00 75.34 H new ATOM 326 N LYS A 24 -3.062 19.131 -14.040 1.00 71.31 N ATOM 327 CA LYS A 24 -3.200 20.380 -14.779 1.00 64.23 C ATOM 328 C LYS A 24 -3.981 21.409 -13.967 1.00 23.40 C ATOM 329 O LYS A 24 -5.211 21.422 -13.981 1.00 51.42 O ATOM 330 CB LYS A 24 -3.903 20.130 -16.116 1.00 64.25 C ATOM 331 CG LYS A 24 -3.914 21.341 -17.032 1.00 44.21 C ATOM 332 CD LYS A 24 -5.094 21.307 -17.989 1.00 42.33 C ATOM 333 CE LYS A 24 -5.406 22.689 -18.539 1.00 52.03 C ATOM 334 NZ LYS A 24 -4.235 23.284 -19.240 1.00 44.35 N1+ ATOM 0 H LYS A 24 -3.934 18.618 -13.913 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.201 20.774 -14.968 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.410 19.303 -16.627 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.930 19.820 -15.925 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -3.956 22.251 -16.433 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -2.985 21.377 -17.600 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -4.876 20.627 -18.813 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -5.970 20.913 -17.474 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -6.248 22.624 -19.229 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -5.712 23.344 -17.723 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -4.532 24.144 -19.744 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -3.501 23.526 -18.545 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -3.853 22.598 -19.922 1.00 44.35 H new ATOM 348 N GLY A 25 -3.256 22.273 -13.262 1.00 2.54 N ATOM 349 CA GLY A 25 -3.898 23.295 -12.456 1.00 72.10 C ATOM 350 C GLY A 25 -4.228 22.808 -11.059 1.00 43.54 C ATOM 351 O GLY A 25 -3.331 22.540 -10.258 1.00 22.30 O ATOM 0 H GLY A 25 -2.236 22.283 -13.235 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.245 24.165 -12.389 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.813 23.621 -12.950 1.00 72.10 H new ATOM 355 N SER A 26 -5.518 22.694 -10.762 1.00 40.11 N ATOM 356 CA SER A 26 -5.964 22.242 -9.449 1.00 52.30 C ATOM 357 C SER A 26 -6.641 20.878 -9.546 1.00 21.41 C ATOM 358 O SER A 26 -7.464 20.520 -8.703 1.00 71.42 O ATOM 359 CB SER A 26 -6.929 23.260 -8.836 1.00 12.41 C ATOM 360 OG SER A 26 -6.454 24.583 -9.015 1.00 74.25 O ATOM 0 H SER A 26 -6.273 22.908 -11.413 1.00 40.11 H new ATOM 0 HA SER A 26 -5.088 22.150 -8.807 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.912 23.157 -9.296 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.052 23.055 -7.773 1.00 12.41 H new ATOM 0 HG SER A 26 -7.088 25.215 -8.617 1.00 74.25 H new ATOM 366 N SER A 27 -6.287 20.121 -10.580 1.00 31.30 N ATOM 367 CA SER A 27 -6.862 18.798 -10.789 1.00 43.10 C ATOM 368 C SER A 27 -5.767 17.741 -10.903 1.00 11.43 C ATOM 369 O SER A 27 -4.681 18.010 -11.416 1.00 1.23 O ATOM 370 CB SER A 27 -7.728 18.789 -12.051 1.00 65.12 C ATOM 371 OG SER A 27 -8.689 17.749 -12.002 1.00 30.54 O ATOM 0 H SER A 27 -5.605 20.401 -11.285 1.00 31.30 H new ATOM 0 HA SER A 27 -7.485 18.559 -9.927 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.232 19.750 -12.157 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.095 18.663 -12.929 1.00 65.12 H new ATOM 0 HG SER A 27 -9.231 17.765 -12.819 1.00 30.54 H new ATOM 377 N CYS A 28 -6.062 16.539 -10.421 1.00 21.43 N ATOM 378 CA CYS A 28 -5.103 15.440 -10.466 1.00 54.41 C ATOM 379 C CYS A 28 -5.797 14.128 -10.821 1.00 72.55 C ATOM 380 O CYS A 28 -6.520 13.556 -10.005 1.00 51.42 O ATOM 381 CB CYS A 28 -4.387 15.305 -9.121 1.00 40.22 C ATOM 382 SG CYS A 28 -3.211 16.650 -8.766 1.00 54.31 S ATOM 0 H CYS A 28 -6.957 16.300 -9.995 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.368 15.662 -11.239 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.133 15.270 -8.327 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.853 14.355 -9.100 1.00 40.22 H new ATOM 387 N VAL A 29 -5.570 13.656 -12.043 1.00 54.31 N ATOM 388 CA VAL A 29 -6.172 12.411 -12.505 1.00 63.51 C ATOM 389 C VAL A 29 -5.195 11.615 -13.365 1.00 11.25 C ATOM 390 O VAL A 29 -4.322 12.184 -14.018 1.00 72.41 O ATOM 391 CB VAL A 29 -7.455 12.675 -13.314 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.126 13.376 -14.624 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.200 11.373 -13.570 1.00 25.33 C ATOM 0 H VAL A 29 -4.974 14.117 -12.730 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.425 11.832 -11.617 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.103 13.330 -12.731 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.045 13.554 -15.182 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.638 14.328 -14.415 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.459 12.749 -15.215 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.104 11.578 -14.143 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.561 10.692 -14.132 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.469 10.915 -12.618 1.00 25.33 H new ATOM 403 N CYS A 30 -5.351 10.297 -13.359 1.00 53.41 N ATOM 404 CA CYS A 30 -4.484 9.420 -14.138 1.00 41.30 C ATOM 405 C CYS A 30 -4.845 9.476 -15.620 1.00 25.25 C ATOM 406 O CYS A 30 -6.012 9.354 -15.990 1.00 21.13 O ATOM 407 CB CYS A 30 -4.589 7.981 -13.630 1.00 21.42 C ATOM 408 SG CYS A 30 -3.956 7.742 -11.939 1.00 35.13 S ATOM 0 H CYS A 30 -6.070 9.811 -12.823 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.457 9.766 -14.018 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.633 7.671 -13.663 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -4.041 7.327 -14.308 1.00 21.42 H new ATOM 413 N ARG A 31 -3.834 9.661 -16.462 1.00 40.45 N ATOM 414 CA ARG A 31 -4.044 9.734 -17.904 1.00 64.32 C ATOM 415 C ARG A 31 -2.912 9.038 -18.653 1.00 34.10 C ATOM 416 O ARG A 31 -1.734 9.274 -18.382 1.00 65.24 O ATOM 417 CB ARG A 31 -4.147 11.192 -18.353 1.00 12.21 C ATOM 418 CG ARG A 31 -5.407 11.891 -17.870 1.00 50.23 C ATOM 419 CD ARG A 31 -6.656 11.265 -18.472 1.00 54.31 C ATOM 420 NE ARG A 31 -6.612 11.254 -19.932 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.435 10.535 -20.687 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.363 9.775 -20.122 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.333 10.578 -22.009 1.00 55.12 N ATOM 0 H ARG A 31 -2.862 9.763 -16.171 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.979 9.223 -18.136 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.277 11.738 -17.989 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.115 11.231 -19.442 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.460 11.838 -16.783 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.363 12.947 -18.136 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.763 10.244 -18.105 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.535 11.817 -18.140 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.911 11.830 -20.397 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.446 9.742 -19.106 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -8.994 9.224 -20.703 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.622 11.164 -22.447 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -7.966 10.025 -22.588 1.00 55.12 H new