USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 hydrogens (2 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 1 ARG N :NH3+ -128:sc= 0.191 (180deg=-0.0106) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 11 SER OG : rot -39:sc= 0.0978 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.233 F(o=-1.2,f=0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.295 3.152 8.776 1.00 0.00 N ATOM 2 CA ARG A 1 0.776 2.792 7.838 1.00 0.00 C ATOM 3 C ARG A 1 0.817 3.767 6.703 1.00 0.00 C ATOM 4 O ARG A 1 0.065 4.729 6.697 1.00 0.00 O ATOM 5 CB ARG A 1 0.613 1.355 7.329 1.00 0.00 C ATOM 6 CG ARG A 1 0.983 0.281 8.351 1.00 0.00 C ATOM 7 CD ARG A 1 2.501 0.133 8.530 1.00 0.00 C ATOM 8 NE ARG A 1 3.181 1.353 9.014 1.00 0.00 N ATOM 9 CZ ARG A 1 4.458 1.683 8.742 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.249 0.838 8.080 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.946 2.839 9.156 1.00 0.00 N ATOM 0 H1 ARG A 1 0.091 3.205 9.740 1.00 0.00 H new ATOM 0 H2 ARG A 1 -0.692 4.076 8.511 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.043 2.431 8.742 1.00 0.00 H new ATOM 0 HA ARG A 1 1.727 2.840 8.369 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.422 1.206 7.021 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.232 1.224 6.441 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.530 0.527 9.311 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.563 -0.674 8.036 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.694 -0.679 9.232 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.940 -0.159 7.576 1.00 0.00 H new ATOM 0 HE ARG A 1 2.643 1.993 9.598 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.888 -0.066 7.776 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.215 1.096 7.878 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.355 3.483 9.682 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.913 3.088 8.949 1.00 0.00 H new ATOM 27 N GLY A 2 1.709 3.549 5.755 1.00 0.00 N ATOM 28 CA GLY A 2 1.817 4.439 4.668 1.00 0.00 C ATOM 29 C GLY A 2 1.290 3.873 3.400 1.00 0.00 C ATOM 30 O GLY A 2 2.035 3.684 2.457 1.00 0.00 O ATOM 0 H GLY A 2 2.356 2.761 5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.277 5.357 4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.864 4.711 4.531 1.00 0.00 H new ATOM 34 N CYS A 3 0.035 3.600 3.378 1.00 0.00 N ATOM 35 CA CYS A 3 -0.610 3.046 2.198 1.00 0.00 C ATOM 36 C CYS A 3 -1.544 4.064 1.586 1.00 0.00 C ATOM 37 O CYS A 3 -2.504 3.751 0.865 1.00 0.00 O ATOM 38 CB CYS A 3 -1.291 1.757 2.543 1.00 0.00 C ATOM 39 SG CYS A 3 -0.131 0.589 3.336 1.00 0.00 S ATOM 0 H CYS A 3 -0.592 3.747 4.169 1.00 0.00 H new ATOM 0 HA CYS A 3 0.139 2.815 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.129 1.953 3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.703 1.307 1.640 1.00 0.00 H new ATOM 44 N CYS A 4 -1.297 5.260 1.966 1.00 0.00 N ATOM 45 CA CYS A 4 -1.803 6.445 1.327 1.00 0.00 C ATOM 46 C CYS A 4 -0.577 7.290 1.029 1.00 0.00 C ATOM 47 O CYS A 4 -0.393 7.805 -0.083 1.00 0.00 O ATOM 48 CB CYS A 4 -2.804 7.212 2.222 1.00 0.00 C ATOM 49 SG CYS A 4 -4.249 6.225 2.779 1.00 0.00 S ATOM 0 H CYS A 4 -0.707 5.465 2.772 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.362 6.196 0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.275 7.583 3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.165 8.083 1.675 1.00 0.00 H new ATOM 54 N ASN A 5 0.279 7.355 2.035 1.00 0.00 N ATOM 55 CA ASN A 5 1.540 8.039 2.023 1.00 0.00 C ATOM 56 C ASN A 5 2.371 7.547 3.191 1.00 0.00 C ATOM 57 O ASN A 5 1.937 7.656 4.343 1.00 0.00 O ATOM 58 CB ASN A 5 1.307 9.536 2.174 1.00 0.00 C ATOM 59 CG ASN A 5 2.591 10.334 2.405 1.00 0.00 C ATOM 60 OD1 ASN A 5 2.986 10.574 3.556 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.242 10.740 1.352 1.00 0.00 N ATOM 0 H ASN A 5 0.092 6.902 2.929 1.00 0.00 H new ATOM 0 HA ASN A 5 2.057 7.845 1.084 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.812 9.911 1.278 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.627 9.707 3.009 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.105 11.273 1.460 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.889 10.525 0.420 1.00 0.00 H new ATOM 68 N GLY A 6 3.505 6.953 2.917 1.00 0.00 N ATOM 69 CA GLY A 6 4.394 6.579 3.996 1.00 0.00 C ATOM 70 C GLY A 6 5.254 5.362 3.722 1.00 0.00 C ATOM 71 O GLY A 6 6.418 5.328 4.139 1.00 0.00 O ATOM 0 H GLY A 6 3.833 6.721 1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.046 7.424 4.219 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.798 6.391 4.889 1.00 0.00 H new ATOM 75 N ARG A 7 4.720 4.344 3.071 1.00 0.00 N ATOM 76 CA ARG A 7 5.523 3.197 2.773 1.00 0.00 C ATOM 77 C ARG A 7 6.198 3.368 1.432 1.00 0.00 C ATOM 78 O ARG A 7 5.851 4.270 0.678 1.00 0.00 O ATOM 79 CB ARG A 7 4.762 1.860 2.846 1.00 0.00 C ATOM 80 CG ARG A 7 4.434 1.380 4.258 1.00 0.00 C ATOM 81 CD ARG A 7 4.306 -0.154 4.319 1.00 0.00 C ATOM 82 NE ARG A 7 5.584 -0.807 3.966 1.00 0.00 N ATOM 83 CZ ARG A 7 5.856 -2.122 4.052 1.00 0.00 C ATOM 84 NH1 ARG A 7 5.026 -2.943 4.671 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.007 -2.589 3.592 1.00 0.00 N ATOM 0 H ARG A 7 3.753 4.297 2.749 1.00 0.00 H new ATOM 0 HA ARG A 7 6.278 3.140 3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.832 1.958 2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.355 1.094 2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.214 1.708 4.945 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.502 1.837 4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.003 -0.458 5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.524 -0.485 3.636 1.00 0.00 H new ATOM 0 HE ARG A 7 6.332 -0.203 3.624 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.169 -2.582 5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.242 -3.938 4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.685 -1.952 3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.215 -3.585 3.656 1.00 0.00 H new ATOM 99 N GLY A 8 7.148 2.515 1.136 1.00 0.00 N ATOM 100 CA GLY A 8 7.902 2.627 -0.088 1.00 0.00 C ATOM 101 C GLY A 8 7.167 2.088 -1.291 1.00 0.00 C ATOM 102 O GLY A 8 7.487 1.006 -1.789 1.00 0.00 O ATOM 0 H GLY A 8 7.418 1.731 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.149 3.675 -0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.845 2.092 0.023 1.00 0.00 H new ATOM 106 N GLY A 9 6.188 2.818 -1.746 1.00 0.00 N ATOM 107 CA GLY A 9 5.462 2.430 -2.911 1.00 0.00 C ATOM 108 C GLY A 9 4.128 1.806 -2.583 1.00 0.00 C ATOM 109 O GLY A 9 3.947 1.188 -1.523 1.00 0.00 O ATOM 0 H GLY A 9 5.876 3.691 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.305 3.303 -3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.058 1.722 -3.487 1.00 0.00 H new ATOM 113 N CYS A 10 3.207 1.942 -3.487 1.00 0.00 N ATOM 114 CA CYS A 10 1.876 1.394 -3.335 1.00 0.00 C ATOM 115 C CYS A 10 1.865 -0.056 -3.811 1.00 0.00 C ATOM 116 O CYS A 10 0.927 -0.809 -3.559 1.00 0.00 O ATOM 117 CB CYS A 10 0.894 2.222 -4.147 1.00 0.00 C ATOM 118 SG CYS A 10 0.913 4.000 -3.738 1.00 0.00 S ATOM 0 H CYS A 10 3.351 2.441 -4.365 1.00 0.00 H new ATOM 0 HA CYS A 10 1.582 1.423 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.120 2.100 -5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.112 1.833 -3.989 1.00 0.00 H new ATOM 123 N SER A 11 2.932 -0.433 -4.501 1.00 0.00 N ATOM 124 CA SER A 11 3.112 -1.778 -4.998 1.00 0.00 C ATOM 125 C SER A 11 3.707 -2.655 -3.879 1.00 0.00 C ATOM 126 O SER A 11 3.910 -3.868 -4.051 1.00 0.00 O ATOM 127 CB SER A 11 4.029 -1.747 -6.246 1.00 0.00 C ATOM 128 OG SER A 11 4.121 -3.010 -6.907 1.00 0.00 O ATOM 0 H SER A 11 3.701 0.197 -4.731 1.00 0.00 H new ATOM 0 HA SER A 11 2.154 -2.206 -5.294 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.652 -1.003 -6.948 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.027 -1.426 -5.948 1.00 0.00 H new ATOM 0 HG SER A 11 4.153 -3.727 -6.240 1.00 0.00 H new ATOM 134 N SER A 12 3.992 -2.030 -2.726 1.00 0.00 N ATOM 135 CA SER A 12 4.469 -2.756 -1.581 1.00 0.00 C ATOM 136 C SER A 12 3.313 -3.633 -1.123 1.00 0.00 C ATOM 137 O SER A 12 2.158 -3.216 -1.187 1.00 0.00 O ATOM 138 CB SER A 12 4.873 -1.792 -0.467 1.00 0.00 C ATOM 139 OG SER A 12 5.710 -2.412 0.496 1.00 0.00 O ATOM 0 H SER A 12 3.895 -1.025 -2.581 1.00 0.00 H new ATOM 0 HA SER A 12 5.348 -3.351 -1.829 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.390 -0.935 -0.899 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.978 -1.409 0.023 1.00 0.00 H new ATOM 0 HG SER A 12 5.947 -1.762 1.190 1.00 0.00 H new ATOM 145 N ARG A 13 3.623 -4.788 -0.632 1.00 0.00 N ATOM 146 CA ARG A 13 2.619 -5.825 -0.362 1.00 0.00 C ATOM 147 C ARG A 13 1.574 -5.396 0.656 1.00 0.00 C ATOM 148 O ARG A 13 0.381 -5.636 0.454 1.00 0.00 O ATOM 149 CB ARG A 13 3.275 -7.144 0.042 1.00 0.00 C ATOM 150 CG ARG A 13 4.192 -7.733 -1.026 1.00 0.00 C ATOM 151 CD ARG A 13 3.444 -8.019 -2.319 1.00 0.00 C ATOM 152 NE ARG A 13 4.328 -8.561 -3.349 1.00 0.00 N ATOM 153 CZ ARG A 13 4.042 -8.625 -4.658 1.00 0.00 C ATOM 154 NH1 ARG A 13 2.846 -8.261 -5.104 1.00 0.00 N ATOM 155 NH2 ARG A 13 4.945 -9.084 -5.507 1.00 0.00 N ATOM 0 H ARG A 13 4.577 -5.063 -0.398 1.00 0.00 H new ATOM 0 HA ARG A 13 2.086 -5.981 -1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.850 -6.987 0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.496 -7.869 0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.010 -7.040 -1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.639 -8.655 -0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.637 -8.726 -2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.982 -7.101 -2.683 1.00 0.00 H new ATOM 0 HE ARG A 13 5.235 -8.919 -3.049 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.137 -7.930 -4.450 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.636 -8.312 -6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.857 -9.389 -5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.730 -9.134 -6.503 1.00 0.00 H new ATOM 169 N TRP A 14 2.014 -4.722 1.699 1.00 0.00 N ATOM 170 CA TRP A 14 1.124 -4.243 2.760 1.00 0.00 C ATOM 171 C TRP A 14 0.111 -3.286 2.164 1.00 0.00 C ATOM 172 O TRP A 14 -1.078 -3.435 2.343 1.00 0.00 O ATOM 173 CB TRP A 14 1.951 -3.502 3.823 1.00 0.00 C ATOM 174 CG TRP A 14 1.396 -3.535 5.225 1.00 0.00 C ATOM 175 CD1 TRP A 14 1.898 -4.265 6.248 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.267 -2.820 5.768 1.00 0.00 C ATOM 177 NE1 TRP A 14 1.156 -4.075 7.383 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.152 -3.197 7.120 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.654 -1.916 5.253 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -0.845 -2.700 7.953 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.643 -1.419 6.079 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.731 -1.812 7.414 1.00 0.00 C ATOM 0 H TRP A 14 2.996 -4.486 1.843 1.00 0.00 H new ATOM 0 HA TRP A 14 0.611 -5.089 3.218 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.954 -3.929 3.839 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.053 -2.461 3.517 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.763 -4.908 6.179 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.329 -4.522 8.284 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.597 -1.606 4.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.916 -3.005 8.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.360 -0.714 5.684 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.516 -1.406 8.034 1.00 0.00 H new ATOM 193 N CYS A 15 0.602 -2.366 1.404 1.00 0.00 N ATOM 194 CA CYS A 15 -0.184 -1.328 0.832 1.00 0.00 C ATOM 195 C CYS A 15 -0.920 -1.749 -0.409 1.00 0.00 C ATOM 196 O CYS A 15 -1.766 -1.035 -0.886 1.00 0.00 O ATOM 197 CB CYS A 15 0.707 -0.188 0.541 1.00 0.00 C ATOM 198 SG CYS A 15 1.450 0.503 2.048 1.00 0.00 S ATOM 0 H CYS A 15 1.590 -2.315 1.157 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.956 -1.053 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.497 -0.510 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.143 0.590 0.026 1.00 0.00 H new ATOM 203 N ARG A 16 -0.557 -2.860 -0.958 1.00 0.00 N ATOM 204 CA ARG A 16 -1.292 -3.394 -2.076 1.00 0.00 C ATOM 205 C ARG A 16 -2.500 -4.142 -1.522 1.00 0.00 C ATOM 206 O ARG A 16 -3.619 -4.003 -2.021 1.00 0.00 O ATOM 207 CB ARG A 16 -0.381 -4.322 -2.930 1.00 0.00 C ATOM 208 CG ARG A 16 -0.897 -4.688 -4.349 1.00 0.00 C ATOM 209 CD ARG A 16 -2.154 -5.561 -4.343 1.00 0.00 C ATOM 210 NE ARG A 16 -1.944 -6.820 -3.612 1.00 0.00 N ATOM 211 CZ ARG A 16 -2.901 -7.529 -2.992 1.00 0.00 C ATOM 212 NH1 ARG A 16 -4.170 -7.122 -3.032 1.00 0.00 N ATOM 213 NH2 ARG A 16 -2.582 -8.650 -2.344 1.00 0.00 N ATOM 0 H ARG A 16 0.240 -3.421 -0.658 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.631 -2.595 -2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.592 -3.842 -3.035 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.222 -5.247 -2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.106 -3.770 -4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.107 -5.209 -4.890 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.977 -5.010 -3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.448 -5.782 -5.369 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.992 -7.185 -3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.417 -6.269 -3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.894 -7.663 -2.560 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.613 -8.967 -2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.307 -9.190 -1.872 1.00 0.00 H new ATOM 227 N ASP A 17 -2.280 -4.903 -0.462 1.00 0.00 N ATOM 228 CA ASP A 17 -3.342 -5.725 0.100 1.00 0.00 C ATOM 229 C ASP A 17 -4.243 -4.897 0.985 1.00 0.00 C ATOM 230 O ASP A 17 -5.455 -4.821 0.770 1.00 0.00 O ATOM 231 CB ASP A 17 -2.775 -6.884 0.922 1.00 0.00 C ATOM 232 CG ASP A 17 -3.816 -7.965 1.173 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.664 -7.826 2.079 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.806 -8.979 0.434 1.00 0.00 O ATOM 0 H ASP A 17 -1.385 -4.970 0.023 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.913 -6.128 -0.736 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.922 -7.316 0.399 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.407 -6.506 1.876 1.00 0.00 H new ATOM 239 N HIS A 18 -3.644 -4.208 1.919 1.00 0.00 N ATOM 240 CA HIS A 18 -4.368 -3.451 2.927 1.00 0.00 C ATOM 241 C HIS A 18 -4.364 -1.984 2.526 1.00 0.00 C ATOM 242 O HIS A 18 -4.293 -1.091 3.368 1.00 0.00 O ATOM 243 CB HIS A 18 -3.690 -3.589 4.307 1.00 0.00 C ATOM 244 CG HIS A 18 -3.222 -4.972 4.692 1.00 0.00 C ATOM 245 ND1 HIS A 18 -2.064 -5.348 5.273 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.922 -6.134 4.470 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -2.045 -6.727 5.415 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -3.189 -7.153 4.918 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.630 -4.150 2.010 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.386 -3.835 2.995 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.831 -2.918 4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.390 -3.242 5.067 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.318 -4.716 5.563 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.897 -6.208 4.012 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.256 -7.328 5.844 1.00 0.00 H new ATOM 256 N ALA A 19 -4.453 -1.755 1.231 1.00 0.00 N ATOM 257 CA ALA A 19 -4.464 -0.422 0.649 1.00 0.00 C ATOM 258 C ALA A 19 -5.553 0.428 1.255 1.00 0.00 C ATOM 259 O ALA A 19 -6.742 0.094 1.165 1.00 0.00 O ATOM 260 CB ALA A 19 -4.699 -0.503 -0.841 1.00 0.00 C ATOM 0 H ALA A 19 -4.521 -2.501 0.539 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.494 0.031 0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.705 0.502 -1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.903 -1.087 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.659 -0.983 -1.032 1.00 0.00 H new ATOM 266 N ARG A 20 -5.159 1.497 1.889 1.00 0.00 N ATOM 267 CA ARG A 20 -6.111 2.399 2.464 1.00 0.00 C ATOM 268 C ARG A 20 -6.496 3.438 1.433 1.00 0.00 C ATOM 269 O ARG A 20 -7.640 3.885 1.376 1.00 0.00 O ATOM 270 CB ARG A 20 -5.557 3.057 3.722 1.00 0.00 C ATOM 271 CG ARG A 20 -5.103 2.067 4.781 1.00 0.00 C ATOM 272 CD ARG A 20 -6.195 1.080 5.145 1.00 0.00 C ATOM 273 NE ARG A 20 -5.739 0.147 6.168 1.00 0.00 N ATOM 274 CZ ARG A 20 -6.099 -1.142 6.264 1.00 0.00 C ATOM 275 NH1 ARG A 20 -6.935 -1.677 5.380 1.00 0.00 N ATOM 276 NH2 ARG A 20 -5.624 -1.891 7.251 1.00 0.00 N ATOM 0 H ARG A 20 -4.183 1.763 2.020 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.998 1.839 2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.715 3.693 3.448 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.322 3.706 4.148 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.230 1.524 4.418 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.793 2.609 5.674 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.072 1.619 5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.502 0.529 4.256 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.091 0.504 6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.308 -1.107 4.621 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.203 -2.658 5.461 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.986 -1.487 7.936 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.897 -2.871 7.325 1.00 0.00 H new ATOM 290 N CYS A 21 -5.531 3.815 0.614 1.00 0.00 N ATOM 291 CA CYS A 21 -5.766 4.757 -0.470 1.00 0.00 C ATOM 292 C CYS A 21 -5.008 4.285 -1.707 1.00 0.00 C ATOM 293 O CYS A 21 -5.572 4.130 -2.786 1.00 0.00 O ATOM 294 CB CYS A 21 -5.257 6.158 -0.094 1.00 0.00 C ATOM 295 SG CYS A 21 -5.777 6.766 1.545 1.00 0.00 S ATOM 0 H CYS A 21 -4.569 3.481 0.678 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.838 4.806 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.168 6.152 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.598 6.865 -0.850 1.00 0.00 H new ATOM 300 N CYS A 22 -3.732 4.016 -1.520 1.00 0.00 N ATOM 301 CA CYS A 22 -2.850 3.640 -2.592 1.00 0.00 C ATOM 302 C CYS A 22 -2.076 2.388 -2.174 1.00 0.00 C ATOM 303 O CYS A 22 -1.159 2.455 -1.357 1.00 0.00 O ATOM 304 CB CYS A 22 -1.888 4.807 -2.878 1.00 0.00 C ATOM 305 SG CYS A 22 -0.885 4.650 -4.390 1.00 0.00 S ATOM 0 H CYS A 22 -3.279 4.054 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.414 3.421 -3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.470 5.726 -2.944 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.215 4.916 -2.027 1.00 0.00 H new HETATM 310 N NH2 A 23 -2.495 1.252 -2.655 1.00 0.00 N TER 313 NH2 A 23