USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.298 K(o=-0.3,f=-4.4!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.01) 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+ 164:sc= -0.0316 (180deg=-0.305) 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 -1.194 1.709 -5.850 1.00 72.33 N ATOM 32 CA CYS A 3 -1.137 2.828 -6.781 1.00 43.33 C ATOM 33 C CYS A 3 -2.525 3.156 -7.326 1.00 43.21 C ATOM 34 O CYS A 3 -3.473 2.397 -7.130 1.00 42.34 O ATOM 35 CB CYS A 3 -0.185 2.510 -7.936 1.00 55.12 C ATOM 36 SG CYS A 3 -0.462 0.879 -8.698 1.00 33.24 S ATOM 0 HA CYS A 3 -0.764 3.698 -6.241 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.289 3.279 -8.701 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.841 2.560 -7.572 1.00 55.12 H new ATOM 41 N ALA A 4 -2.633 4.290 -8.009 1.00 13.20 N ATOM 42 CA ALA A 4 -3.903 4.717 -8.583 1.00 44.14 C ATOM 43 C ALA A 4 -4.068 4.190 -10.005 1.00 41.44 C ATOM 44 O ALA A 4 -3.084 3.920 -10.693 1.00 21.54 O ATOM 45 CB ALA A 4 -4.008 6.235 -8.565 1.00 44.33 C ATOM 0 H ALA A 4 -1.857 4.930 -8.179 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.706 4.302 -7.974 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.962 6.539 -8.997 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.945 6.592 -7.537 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.193 6.663 -9.148 1.00 44.33 H new ATOM 51 N GLU A 5 -5.317 4.046 -10.436 1.00 12.14 N ATOM 52 CA GLU A 5 -5.608 3.548 -11.776 1.00 52.13 C ATOM 53 C GLU A 5 -6.162 4.662 -12.661 1.00 43.43 C ATOM 54 O GLU A 5 -6.347 5.793 -12.212 1.00 3.31 O ATOM 55 CB GLU A 5 -6.607 2.392 -11.709 1.00 55.21 C ATOM 56 CG GLU A 5 -5.991 1.082 -11.245 1.00 31.41 C ATOM 57 CD GLU A 5 -6.750 -0.130 -11.748 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.745 -0.519 -11.102 1.00 15.22 O1- ATOM 59 OE2 GLU A 5 -6.348 -0.689 -12.791 1.00 0.02 O ATOM 0 H GLU A 5 -6.142 4.266 -9.878 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.676 3.188 -12.213 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.418 2.662 -11.033 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.049 2.247 -12.695 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -4.958 1.028 -11.590 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.965 1.063 -10.155 1.00 31.41 H new ATOM 66 N LYS A 6 -6.424 4.333 -13.921 1.00 53.43 N ATOM 67 CA LYS A 6 -6.956 5.303 -14.871 1.00 22.21 C ATOM 68 C LYS A 6 -8.242 5.931 -14.343 1.00 10.44 C ATOM 69 O LYS A 6 -9.218 5.234 -14.067 1.00 72.14 O ATOM 70 CB LYS A 6 -7.222 4.632 -16.221 1.00 73.14 C ATOM 71 CG LYS A 6 -7.262 5.607 -17.385 1.00 4.13 C ATOM 72 CD LYS A 6 -8.662 6.154 -17.606 1.00 53.41 C ATOM 73 CE LYS A 6 -8.803 6.786 -18.982 1.00 41.42 C ATOM 74 NZ LYS A 6 -8.003 8.036 -19.102 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.276 3.401 -14.309 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.214 6.090 -15.003 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.447 3.888 -16.407 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.171 4.098 -16.172 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -6.574 6.431 -17.194 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.918 5.108 -18.291 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -9.389 5.349 -17.498 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.890 6.895 -16.839 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -8.482 6.075 -19.743 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -9.853 7.007 -19.175 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -8.125 8.437 -20.054 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -8.326 8.724 -18.393 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -6.998 7.821 -18.943 1.00 73.04 H new ATOM 88 N GLY A 7 -8.237 7.254 -14.205 1.00 65.54 N ATOM 89 CA GLY A 7 -9.408 7.953 -13.712 1.00 35.34 C ATOM 90 C GLY A 7 -9.382 8.142 -12.208 1.00 65.24 C ATOM 91 O GLY A 7 -10.085 8.997 -11.671 1.00 13.33 O ATOM 0 H GLY A 7 -7.442 7.853 -14.426 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.476 8.927 -14.196 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.303 7.396 -13.989 1.00 35.34 H new ATOM 95 N ILE A 8 -8.569 7.339 -11.528 1.00 53.05 N ATOM 96 CA ILE A 8 -8.455 7.422 -10.077 1.00 25.51 C ATOM 97 C ILE A 8 -7.620 8.627 -9.659 1.00 21.01 C ATOM 98 O ILE A 8 -6.391 8.594 -9.710 1.00 10.01 O ATOM 99 CB ILE A 8 -7.823 6.146 -9.489 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.594 4.908 -9.954 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.796 6.220 -7.970 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.041 4.897 -9.517 1.00 31.12 C ATOM 0 H ILE A 8 -7.981 6.625 -11.958 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.467 7.531 -9.687 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.797 6.068 -9.848 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.551 4.851 -11.042 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.100 4.016 -9.568 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.347 5.311 -7.569 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.208 7.083 -7.658 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.814 6.318 -7.592 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.524 3.991 -9.882 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.093 4.922 -8.429 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.551 5.770 -9.925 1.00 31.12 H new ATOM 114 N LYS A 9 -8.297 9.693 -9.243 1.00 24.43 N ATOM 115 CA LYS A 9 -7.620 10.910 -8.813 1.00 63.34 C ATOM 116 C LYS A 9 -6.607 10.609 -7.713 1.00 64.35 C ATOM 117 O LYS A 9 -6.913 9.912 -6.745 1.00 64.23 O ATOM 118 CB LYS A 9 -8.640 11.936 -8.313 1.00 13.33 C ATOM 119 CG LYS A 9 -9.296 12.733 -9.428 1.00 43.05 C ATOM 120 CD LYS A 9 -10.712 13.142 -9.061 1.00 53.10 C ATOM 121 CE LYS A 9 -10.722 14.256 -8.026 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.031 14.964 -7.983 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.315 9.738 -9.195 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.088 11.322 -9.671 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.413 11.420 -7.743 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.145 12.624 -7.628 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.702 13.622 -9.639 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.313 12.138 -10.341 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.240 13.471 -9.956 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -11.252 12.278 -8.672 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -10.502 13.840 -7.043 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -9.931 14.970 -8.254 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -11.996 15.716 -7.265 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -12.230 15.383 -8.914 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -12.783 14.288 -7.740 1.00 32.34 H new ATOM 136 N CYS A 10 -5.398 11.138 -7.867 1.00 32.15 N ATOM 137 CA CYS A 10 -4.339 10.927 -6.888 1.00 13.41 C ATOM 138 C CYS A 10 -3.849 12.257 -6.321 1.00 5.45 C ATOM 139 O CYS A 10 -3.662 13.227 -7.057 1.00 62.30 O ATOM 140 CB CYS A 10 -3.171 10.170 -7.523 1.00 31.41 C ATOM 141 SG CYS A 10 -2.621 10.857 -9.119 1.00 21.53 S ATOM 0 H CYS A 10 -5.127 11.717 -8.662 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.748 10.332 -6.071 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.330 10.172 -6.829 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.462 9.130 -7.668 1.00 31.41 H new ATOM 146 N HIS A 11 -3.645 12.295 -5.008 1.00 42.42 N ATOM 147 CA HIS A 11 -3.176 13.505 -4.342 1.00 71.02 C ATOM 148 C HIS A 11 -1.657 13.493 -4.199 1.00 41.55 C ATOM 149 O HIS A 11 -0.983 14.456 -4.560 1.00 55.20 O ATOM 150 CB HIS A 11 -3.829 13.640 -2.966 1.00 11.35 C ATOM 151 CG HIS A 11 -5.323 13.734 -3.018 1.00 42.52 C ATOM 152 ND1 HIS A 11 -6.115 13.757 -1.889 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.169 13.814 -4.072 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.384 13.844 -2.246 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.444 13.881 -3.565 1.00 31.32 N ATOM 0 H HIS A 11 -3.797 11.502 -4.384 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.458 14.361 -4.955 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.548 12.783 -2.354 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.434 14.528 -2.471 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.893 13.823 -5.116 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -8.229 13.879 -1.574 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.299 13.948 -4.118 1.00 31.32 H new ATOM 163 N ASN A 12 -1.126 12.396 -3.669 1.00 53.42 N ATOM 164 CA ASN A 12 0.313 12.260 -3.477 1.00 34.40 C ATOM 165 C ASN A 12 0.801 10.899 -3.965 1.00 30.21 C ATOM 166 O ASN A 12 1.973 10.558 -3.814 1.00 3.20 O ATOM 167 CB ASN A 12 0.672 12.443 -2.001 1.00 60.31 C ATOM 168 CG ASN A 12 0.174 11.298 -1.140 1.00 4.41 C ATOM 169 OD1 ASN A 12 -0.663 10.503 -1.567 1.00 15.32 O ATOM 170 ND2 ASN A 12 0.687 11.210 0.082 1.00 31.33 N ATOM 0 H ASN A 12 -1.670 11.589 -3.365 1.00 53.42 H new ATOM 0 HA ASN A 12 0.807 13.035 -4.063 1.00 34.40 H new ATOM 0 HB2 ASN A 12 1.754 12.526 -1.900 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.246 13.379 -1.639 1.00 60.31 H new ATOM 0 HD21 ASN A 12 0.389 10.461 0.707 1.00 31.33 H new ATOM 0 HD22 ASN A 12 1.379 11.891 0.395 1.00 31.33 H new ATOM 177 N ILE A 13 -0.108 10.128 -4.553 1.00 62.34 N ATOM 178 CA ILE A 13 0.230 8.806 -5.066 1.00 4.52 C ATOM 179 C ILE A 13 0.381 8.826 -6.582 1.00 72.33 C ATOM 180 O ILE A 13 -0.164 9.698 -7.260 1.00 32.32 O ATOM 181 CB ILE A 13 -0.836 7.763 -4.682 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.316 6.348 -4.942 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.123 8.012 -5.455 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.043 5.282 -4.154 1.00 23.52 C ATOM 0 H ILE A 13 -1.083 10.396 -4.686 1.00 62.34 H new ATOM 0 HA ILE A 13 1.181 8.526 -4.612 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.050 7.860 -3.618 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.406 6.127 -6.005 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.745 6.309 -4.697 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.867 7.267 -5.173 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.500 9.008 -5.222 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.925 7.940 -6.524 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.621 4.305 -4.389 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.932 5.479 -3.088 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.101 5.293 -4.417 1.00 23.52 H new ATOM 196 N HIS A 14 1.123 7.858 -7.112 1.00 34.25 N ATOM 197 CA HIS A 14 1.344 7.764 -8.550 1.00 73.30 C ATOM 198 C HIS A 14 0.502 6.646 -9.156 1.00 40.11 C ATOM 199 O HIS A 14 0.126 5.695 -8.471 1.00 51.13 O ATOM 200 CB HIS A 14 2.825 7.520 -8.844 1.00 72.22 C ATOM 201 CG HIS A 14 3.637 8.776 -8.911 1.00 52.12 C ATOM 202 ND1 HIS A 14 4.496 9.063 -9.952 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.718 9.825 -8.059 1.00 3.32 C ATOM 204 CE1 HIS A 14 5.070 10.232 -9.736 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.615 10.716 -8.594 1.00 71.45 N ATOM 0 H HIS A 14 1.581 7.128 -6.567 1.00 34.25 H new ATOM 0 HA HIS A 14 1.042 8.709 -9.003 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.238 6.871 -8.072 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.916 6.987 -9.791 1.00 72.22 H new ATOM 0 HD2 HIS A 14 3.177 9.940 -7.131 1.00 3.32 H new ATOM 0 HE1 HIS A 14 5.790 10.711 -10.383 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.886 11.607 -8.178 1.00 71.45 H new ATOM 213 N CYS A 15 0.207 6.767 -10.447 1.00 34.01 N ATOM 214 CA CYS A 15 -0.593 5.768 -11.147 1.00 30.12 C ATOM 215 C CYS A 15 0.244 4.536 -11.476 1.00 53.45 C ATOM 216 O CYS A 15 1.449 4.634 -11.716 1.00 43.32 O ATOM 217 CB CYS A 15 -1.175 6.361 -12.431 1.00 74.22 C ATOM 218 SG CYS A 15 -1.976 7.982 -12.205 1.00 33.34 S ATOM 0 H CYS A 15 0.510 7.547 -11.030 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.410 5.466 -10.491 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.377 6.461 -13.166 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.903 5.662 -12.844 1.00 74.22 H new ATOM 223 N CYS A 16 -0.402 3.375 -11.487 1.00 71.44 N ATOM 224 CA CYS A 16 0.281 2.121 -11.785 1.00 71.12 C ATOM 225 C CYS A 16 0.972 2.190 -13.145 1.00 21.02 C ATOM 226 O CYS A 16 0.822 3.166 -13.880 1.00 51.14 O ATOM 227 CB CYS A 16 -0.712 0.958 -11.764 1.00 75.41 C ATOM 228 SG CYS A 16 -1.687 0.840 -10.230 1.00 50.24 S ATOM 0 H CYS A 16 -1.398 3.276 -11.293 1.00 71.44 H new ATOM 0 HA CYS A 16 1.039 1.956 -11.019 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.394 1.061 -12.608 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.166 0.026 -11.907 1.00 75.41 H new ATOM 233 N SER A 17 1.728 1.147 -13.471 1.00 65.23 N ATOM 234 CA SER A 17 2.444 1.089 -14.740 1.00 11.12 C ATOM 235 C SER A 17 1.495 1.318 -15.911 1.00 42.44 C ATOM 236 O SER A 17 0.355 0.855 -15.900 1.00 2.52 O ATOM 237 CB SER A 17 3.146 -0.262 -14.892 1.00 40.10 C ATOM 238 OG SER A 17 2.259 -1.332 -14.612 1.00 74.44 O ATOM 0 H SER A 17 1.861 0.331 -12.874 1.00 65.23 H new ATOM 0 HA SER A 17 3.193 1.881 -14.743 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.533 -0.362 -15.906 1.00 40.10 H new ATOM 0 HB3 SER A 17 4.001 -0.309 -14.218 1.00 40.10 H new ATOM 0 HG SER A 17 2.731 -2.184 -14.718 1.00 74.44 H new ATOM 244 N GLY A 18 1.974 2.036 -16.923 1.00 33.02 N ATOM 245 CA GLY A 18 1.156 2.314 -18.089 1.00 44.11 C ATOM 246 C GLY A 18 0.473 3.665 -18.009 1.00 74.43 C ATOM 247 O GLY A 18 0.123 4.253 -19.032 1.00 64.43 O ATOM 0 H GLY A 18 2.914 2.430 -16.956 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.779 2.277 -18.983 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.401 1.534 -18.194 1.00 44.11 H new ATOM 251 N LEU A 19 0.282 4.158 -16.790 1.00 24.11 N ATOM 252 CA LEU A 19 -0.365 5.448 -16.580 1.00 60.22 C ATOM 253 C LEU A 19 0.580 6.425 -15.888 1.00 32.32 C ATOM 254 O LEU A 19 1.578 6.022 -15.289 1.00 42.01 O ATOM 255 CB LEU A 19 -1.637 5.275 -15.748 1.00 14.23 C ATOM 256 CG LEU A 19 -2.601 4.183 -16.216 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.455 3.693 -15.057 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.479 4.698 -17.348 1.00 41.13 C ATOM 0 H LEU A 19 0.566 3.684 -15.933 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.630 5.856 -17.555 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.348 5.060 -14.719 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.172 6.224 -15.737 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.016 3.343 -16.590 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.135 2.917 -15.409 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.811 3.286 -14.277 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.032 4.525 -14.653 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.159 3.909 -17.669 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.056 5.555 -17.000 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.852 5.000 -18.187 1.00 41.13 H new ATOM 270 N THR A 20 0.257 7.712 -15.970 1.00 60.22 N ATOM 271 CA THR A 20 1.076 8.746 -15.351 1.00 72.20 C ATOM 272 C THR A 20 0.215 9.743 -14.583 1.00 12.50 C ATOM 273 O THR A 20 -0.766 10.267 -15.111 1.00 35.11 O ATOM 274 CB THR A 20 1.909 9.507 -16.400 1.00 60.35 C ATOM 275 OG1 THR A 20 2.648 8.581 -17.205 1.00 31.33 O ATOM 276 CG2 THR A 20 2.867 10.480 -15.729 1.00 54.11 C ATOM 0 H THR A 20 -0.566 8.063 -16.459 1.00 60.22 H new ATOM 0 HA THR A 20 1.750 8.242 -14.658 1.00 72.20 H new ATOM 0 HB THR A 20 1.225 10.073 -17.033 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.174 9.073 -17.870 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.444 11.005 -16.490 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.300 11.202 -15.141 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.544 9.931 -15.075 1.00 54.11 H new ATOM 284 N CYS A 21 0.589 10.001 -13.334 1.00 62.33 N ATOM 285 CA CYS A 21 -0.149 10.935 -12.492 1.00 53.03 C ATOM 286 C CYS A 21 0.042 12.370 -12.975 1.00 53.45 C ATOM 287 O CYS A 21 0.932 13.081 -12.508 1.00 43.23 O ATOM 288 CB CYS A 21 0.304 10.811 -11.036 1.00 22.12 C ATOM 289 SG CYS A 21 -0.886 11.473 -9.827 1.00 24.43 S ATOM 0 H CYS A 21 1.399 9.576 -12.883 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.208 10.685 -12.558 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.486 9.760 -10.812 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.254 11.332 -10.917 1.00 22.12 H new ATOM 294 N LYS A 22 -0.799 12.790 -13.914 1.00 73.52 N ATOM 295 CA LYS A 22 -0.726 14.139 -14.460 1.00 72.41 C ATOM 296 C LYS A 22 -1.643 15.087 -13.693 1.00 64.04 C ATOM 297 O LYS A 22 -2.701 14.687 -13.209 1.00 15.52 O ATOM 298 CB LYS A 22 -1.106 14.133 -15.942 1.00 23.13 C ATOM 299 CG LYS A 22 -0.019 13.576 -16.847 1.00 50.55 C ATOM 300 CD LYS A 22 -0.523 13.379 -18.267 1.00 32.32 C ATOM 301 CE LYS A 22 0.201 12.236 -18.960 1.00 23.25 C ATOM 302 NZ LYS A 22 1.628 12.566 -19.232 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.540 12.214 -14.313 1.00 73.52 H new ATOM 0 HA LYS A 22 0.300 14.491 -14.356 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.014 13.544 -16.073 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.339 15.151 -16.253 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.834 14.255 -16.853 1.00 50.55 H new ATOM 0 HG3 LYS A 22 0.334 12.624 -16.450 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -1.594 13.176 -18.250 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -0.382 14.298 -18.835 1.00 32.32 H new ATOM 0 HE2 LYS A 22 0.147 11.342 -18.338 1.00 23.25 H new ATOM 0 HE3 LYS A 22 -0.303 12.003 -19.898 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 2.086 11.761 -19.705 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 1.680 13.404 -19.846 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 2.116 12.764 -18.335 1.00 52.21 H new ATOM 316 N CYS A 23 -1.231 16.347 -13.589 1.00 43.22 N ATOM 317 CA CYS A 23 -2.015 17.352 -12.884 1.00 72.34 C ATOM 318 C CYS A 23 -2.026 18.671 -13.651 1.00 50.21 C ATOM 319 O CYS A 23 -0.992 19.323 -13.801 1.00 42.52 O ATOM 320 CB CYS A 23 -1.454 17.572 -11.477 1.00 75.34 C ATOM 321 SG CYS A 23 -1.728 16.176 -10.340 1.00 44.34 S ATOM 0 H CYS A 23 -0.358 16.695 -13.985 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.040 16.989 -12.807 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.383 17.762 -11.550 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.908 18.467 -11.052 1.00 75.34 H new ATOM 326 N LYS A 24 -3.201 19.058 -14.134 1.00 71.31 N ATOM 327 CA LYS A 24 -3.349 20.299 -14.884 1.00 64.23 C ATOM 328 C LYS A 24 -4.102 21.344 -14.066 1.00 23.40 C ATOM 329 O LYS A 24 -5.331 21.353 -14.036 1.00 51.42 O ATOM 330 CB LYS A 24 -4.085 20.039 -16.200 1.00 64.25 C ATOM 331 CG LYS A 24 -3.301 19.179 -17.176 1.00 44.21 C ATOM 332 CD LYS A 24 -2.425 20.024 -18.086 1.00 42.33 C ATOM 333 CE LYS A 24 -1.750 19.177 -19.153 1.00 52.03 C ATOM 334 NZ LYS A 24 -2.739 18.556 -20.078 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.066 18.529 -14.019 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.352 20.683 -15.102 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -5.037 19.553 -15.984 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.314 20.994 -16.673 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.680 18.474 -16.623 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.992 18.590 -17.779 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -3.030 20.796 -18.562 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -1.667 20.535 -17.492 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -1.058 19.796 -19.724 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -1.159 18.395 -18.676 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -2.251 18.219 -20.933 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -3.201 17.754 -19.604 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -3.456 19.261 -20.344 1.00 44.35 H new ATOM 348 N GLY A 25 -3.355 22.224 -13.405 1.00 2.54 N ATOM 349 CA GLY A 25 -3.969 23.260 -12.598 1.00 72.10 C ATOM 350 C GLY A 25 -4.253 22.800 -11.182 1.00 43.54 C ATOM 351 O GLY A 25 -3.330 22.547 -10.408 1.00 22.30 O ATOM 0 H GLY A 25 -2.335 22.237 -13.415 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.313 24.130 -12.569 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.900 23.578 -13.067 1.00 72.10 H new ATOM 355 N SER A 26 -5.533 22.694 -10.841 1.00 40.11 N ATOM 356 CA SER A 26 -5.936 22.266 -9.507 1.00 52.30 C ATOM 357 C SER A 26 -6.603 20.895 -9.553 1.00 21.41 C ATOM 358 O SER A 26 -7.400 20.550 -8.681 1.00 71.42 O ATOM 359 CB SER A 26 -6.890 23.289 -8.887 1.00 12.41 C ATOM 360 OG SER A 26 -8.037 23.474 -9.699 1.00 74.25 O ATOM 0 H SER A 26 -6.309 22.899 -11.470 1.00 40.11 H new ATOM 0 HA SER A 26 -5.040 22.194 -8.890 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.193 22.954 -7.895 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.374 24.241 -8.758 1.00 12.41 H new ATOM 0 HG SER A 26 -8.632 24.131 -9.280 1.00 74.25 H new ATOM 366 N SER A 27 -6.271 20.117 -10.579 1.00 31.30 N ATOM 367 CA SER A 27 -6.841 18.785 -10.744 1.00 43.10 C ATOM 368 C SER A 27 -5.740 17.735 -10.865 1.00 11.43 C ATOM 369 O SER A 27 -4.648 18.018 -11.358 1.00 1.23 O ATOM 370 CB SER A 27 -7.741 18.741 -11.979 1.00 65.12 C ATOM 371 OG SER A 27 -8.625 17.634 -11.928 1.00 30.54 O ATOM 0 H SER A 27 -5.610 20.386 -11.308 1.00 31.30 H new ATOM 0 HA SER A 27 -7.439 18.560 -9.861 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.315 19.665 -12.048 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.127 18.679 -12.878 1.00 65.12 H new ATOM 0 HG SER A 27 -9.191 17.630 -12.728 1.00 30.54 H new ATOM 377 N CYS A 28 -6.036 16.522 -10.409 1.00 21.43 N ATOM 378 CA CYS A 28 -5.074 15.429 -10.464 1.00 54.41 C ATOM 379 C CYS A 28 -5.758 14.121 -10.849 1.00 72.55 C ATOM 380 O CYS A 28 -6.455 13.510 -10.039 1.00 51.42 O ATOM 381 CB CYS A 28 -4.371 15.272 -9.114 1.00 40.22 C ATOM 382 SG CYS A 28 -3.097 16.532 -8.788 1.00 54.31 S ATOM 0 H CYS A 28 -6.935 16.272 -9.997 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.333 15.669 -11.226 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.118 15.312 -8.321 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.911 14.285 -9.069 1.00 40.22 H new ATOM 387 N VAL A 29 -5.554 13.695 -12.092 1.00 54.31 N ATOM 388 CA VAL A 29 -6.150 12.459 -12.585 1.00 63.51 C ATOM 389 C VAL A 29 -5.150 11.659 -13.413 1.00 11.25 C ATOM 390 O VAL A 29 -4.267 12.226 -14.056 1.00 72.41 O ATOM 391 CB VAL A 29 -7.399 12.741 -13.440 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.112 11.443 -13.788 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.336 13.696 -12.716 1.00 25.33 C ATOM 0 H VAL A 29 -4.980 14.188 -12.776 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.441 11.877 -11.711 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.082 13.214 -14.369 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.992 11.662 -14.392 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.438 10.797 -14.350 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.418 10.939 -12.871 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.213 13.884 -13.335 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.647 13.253 -11.770 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.820 14.636 -12.523 1.00 25.33 H new ATOM 403 N CYS A 30 -5.296 10.339 -13.391 1.00 53.41 N ATOM 404 CA CYS A 30 -4.406 9.458 -14.139 1.00 41.30 C ATOM 405 C CYS A 30 -4.734 9.492 -15.630 1.00 25.25 C ATOM 406 O CYS A 30 -5.888 9.321 -16.025 1.00 21.13 O ATOM 407 CB CYS A 30 -4.513 8.025 -13.614 1.00 21.42 C ATOM 408 SG CYS A 30 -4.002 7.829 -11.877 1.00 35.13 S ATOM 0 H CYS A 30 -6.022 9.855 -12.863 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.384 9.812 -14.001 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.544 7.687 -13.718 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.900 7.374 -14.237 1.00 21.42 H new ATOM 413 N ARG A 31 -3.713 9.715 -16.449 1.00 40.45 N ATOM 414 CA ARG A 31 -3.892 9.772 -17.895 1.00 64.32 C ATOM 415 C ARG A 31 -2.725 9.103 -18.615 1.00 34.10 C ATOM 416 O ARG A 31 -1.562 9.362 -18.308 1.00 65.24 O ATOM 417 CB ARG A 31 -4.025 11.225 -18.357 1.00 12.21 C ATOM 418 CG ARG A 31 -5.108 12.000 -17.625 1.00 50.23 C ATOM 419 CD ARG A 31 -6.497 11.596 -18.094 1.00 54.31 C ATOM 420 NE ARG A 31 -6.659 11.766 -19.535 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.784 11.490 -20.186 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.840 11.034 -19.527 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.853 11.672 -21.499 1.00 55.12 N ATOM 0 H ARG A 31 -2.753 9.859 -16.137 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.806 9.233 -18.144 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.070 11.731 -18.216 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.239 11.239 -19.426 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.020 11.825 -16.553 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.965 13.068 -17.787 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.680 10.555 -17.829 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.244 12.194 -17.572 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.865 12.116 -20.071 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.790 10.894 -18.518 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.702 10.823 -20.029 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -7.042 12.024 -22.008 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -8.717 11.460 -21.999 1.00 55.12 H new