USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 151 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 1 CYS N :NH3+ -98:sc= 0.0674 (180deg=-0.173) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 23:sc= 0.267 USER MOD Single : A 12 GLN : amide:sc= -0.0779 K(o=-0.078,f=-1.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0119 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.296 0.062 -0.023 1.00 12.15 N ATOM 2 CA CYS A 1 2.050 0.077 -1.270 1.00 23.12 C ATOM 3 C CYS A 1 2.571 1.479 -1.574 1.00 25.43 C ATOM 4 O CYS A 1 2.081 2.478 -1.048 1.00 31.13 O ATOM 5 CB CYS A 1 1.176 -0.416 -2.425 1.00 3.41 C ATOM 6 SG CYS A 1 1.254 -2.215 -2.701 1.00 55.41 S ATOM 0 H1 CYS A 1 1.908 -0.272 0.749 1.00 12.15 H new ATOM 0 H2 CYS A 1 0.961 1.023 0.192 1.00 12.15 H new ATOM 0 H3 CYS A 1 0.480 -0.576 -0.118 1.00 12.15 H new ATOM 0 HA CYS A 1 2.903 -0.592 -1.158 1.00 23.12 H new ATOM 0 HB2 CYS A 1 0.141 -0.134 -2.230 1.00 3.41 H new ATOM 0 HB3 CYS A 1 1.479 0.095 -3.339 1.00 3.41 H new ATOM 11 N PRO A 2 3.590 1.556 -2.443 1.00 72.42 N ATOM 12 CA PRO A 2 4.199 2.829 -2.838 1.00 4.03 C ATOM 13 C PRO A 2 3.269 3.674 -3.702 1.00 24.14 C ATOM 14 O PRO A 2 3.291 4.903 -3.635 1.00 12.01 O ATOM 15 CB PRO A 2 5.431 2.400 -3.639 1.00 73.44 C ATOM 16 CG PRO A 2 5.092 1.045 -4.157 1.00 73.45 C ATOM 17 CD PRO A 2 4.224 0.405 -3.109 1.00 2.33 C ATOM 0 HA PRO A 2 4.431 3.454 -1.976 1.00 4.03 H new ATOM 0 HB2 PRO A 2 5.636 3.095 -4.453 1.00 73.44 H new ATOM 0 HB3 PRO A 2 6.322 2.373 -3.011 1.00 73.44 H new ATOM 0 HG2 PRO A 2 4.568 1.112 -5.110 1.00 73.45 H new ATOM 0 HG3 PRO A 2 5.993 0.457 -4.330 1.00 73.45 H new ATOM 0 HD2 PRO A 2 3.484 -0.261 -3.552 1.00 2.33 H new ATOM 0 HD3 PRO A 2 4.811 -0.191 -2.410 1.00 2.33 H new ATOM 25 N ASP A 3 2.454 3.008 -4.511 1.00 71.53 N ATOM 26 CA ASP A 3 1.515 3.698 -5.388 1.00 34.43 C ATOM 27 C ASP A 3 0.672 4.697 -4.602 1.00 34.15 C ATOM 28 O ASP A 3 0.551 4.618 -3.379 1.00 5.53 O ATOM 29 CB ASP A 3 0.606 2.689 -6.093 1.00 25.12 C ATOM 30 CG ASP A 3 1.200 2.187 -7.395 1.00 14.04 C ATOM 31 OD1 ASP A 3 2.356 2.548 -7.698 1.00 50.54 O ATOM 32 OD2 ASP A 3 0.508 1.432 -8.109 1.00 51.11 O ATOM 0 H ASP A 3 2.424 1.991 -4.578 1.00 71.53 H new ATOM 0 HA ASP A 3 2.089 4.243 -6.137 1.00 34.43 H new ATOM 0 HB2 ASP A 3 0.424 1.843 -5.430 1.00 25.12 H new ATOM 0 HB3 ASP A 3 -0.360 3.152 -6.292 1.00 25.12 H new ATOM 37 N PRO A 4 0.074 5.661 -5.318 1.00 61.51 N ATOM 38 CA PRO A 4 -0.767 6.694 -4.708 1.00 54.21 C ATOM 39 C PRO A 4 -2.084 6.134 -4.181 1.00 71.45 C ATOM 40 O PRO A 4 -2.618 6.611 -3.180 1.00 43.53 O ATOM 41 CB PRO A 4 -1.024 7.669 -5.861 1.00 21.55 C ATOM 42 CG PRO A 4 -0.876 6.845 -7.093 1.00 70.20 C ATOM 43 CD PRO A 4 0.174 5.815 -6.779 1.00 74.22 C ATOM 0 HA PRO A 4 -0.287 7.152 -3.843 1.00 54.21 H new ATOM 0 HB2 PRO A 4 -2.020 8.107 -5.795 1.00 21.55 H new ATOM 0 HB3 PRO A 4 -0.312 8.494 -5.848 1.00 21.55 H new ATOM 0 HG2 PRO A 4 -1.820 6.371 -7.361 1.00 70.20 H new ATOM 0 HG3 PRO A 4 -0.577 7.461 -7.941 1.00 70.20 H new ATOM 0 HD2 PRO A 4 -0.018 4.875 -7.296 1.00 74.22 H new ATOM 0 HD3 PRO A 4 1.167 6.148 -7.081 1.00 74.22 H new ATOM 51 N VAL A 5 -2.603 5.117 -4.862 1.00 74.31 N ATOM 52 CA VAL A 5 -3.857 4.490 -4.462 1.00 33.34 C ATOM 53 C VAL A 5 -3.784 3.983 -3.026 1.00 32.43 C ATOM 54 O VAL A 5 -2.757 4.117 -2.360 1.00 50.43 O ATOM 55 CB VAL A 5 -4.220 3.316 -5.391 1.00 10.20 C ATOM 56 CG1 VAL A 5 -4.259 3.775 -6.841 1.00 1.34 C ATOM 57 CG2 VAL A 5 -3.235 2.171 -5.212 1.00 3.21 C ATOM 0 H VAL A 5 -2.174 4.710 -5.693 1.00 74.31 H new ATOM 0 HA VAL A 5 -4.630 5.254 -4.536 1.00 33.34 H new ATOM 0 HB VAL A 5 -5.213 2.956 -5.122 1.00 10.20 H new ATOM 0 HG11 VAL A 5 -4.517 2.932 -7.483 1.00 1.34 H new ATOM 0 HG12 VAL A 5 -5.007 4.560 -6.954 1.00 1.34 H new ATOM 0 HG13 VAL A 5 -3.281 4.162 -7.126 1.00 1.34 H new ATOM 0 HG21 VAL A 5 -3.507 1.350 -5.876 1.00 3.21 H new ATOM 0 HG22 VAL A 5 -2.229 2.515 -5.453 1.00 3.21 H new ATOM 0 HG23 VAL A 5 -3.262 1.826 -4.178 1.00 3.21 H new ATOM 67 N TYR A 6 -4.880 3.399 -2.554 1.00 60.40 N ATOM 68 CA TYR A 6 -4.941 2.872 -1.196 1.00 13.44 C ATOM 69 C TYR A 6 -3.778 1.923 -0.926 1.00 60.22 C ATOM 70 O TYR A 6 -3.400 1.125 -1.784 1.00 61.45 O ATOM 71 CB TYR A 6 -6.269 2.148 -0.966 1.00 41.31 C ATOM 72 CG TYR A 6 -7.478 2.953 -1.386 1.00 51.02 C ATOM 73 CD1 TYR A 6 -8.008 3.932 -0.555 1.00 12.22 C ATOM 74 CD2 TYR A 6 -8.091 2.734 -2.614 1.00 31.15 C ATOM 75 CE1 TYR A 6 -9.113 4.670 -0.934 1.00 32.51 C ATOM 76 CE2 TYR A 6 -9.195 3.467 -3.001 1.00 55.45 C ATOM 77 CZ TYR A 6 -9.703 4.434 -2.158 1.00 61.13 C ATOM 78 OH TYR A 6 -10.804 5.166 -2.540 1.00 62.35 O ATOM 0 H TYR A 6 -5.738 3.279 -3.092 1.00 60.40 H new ATOM 0 HA TYR A 6 -4.868 3.712 -0.505 1.00 13.44 H new ATOM 0 HB2 TYR A 6 -6.260 1.207 -1.516 1.00 41.31 H new ATOM 0 HB3 TYR A 6 -6.359 1.898 0.091 1.00 41.31 H new ATOM 0 HD1 TYR A 6 -7.548 4.120 0.404 1.00 12.22 H new ATOM 0 HD2 TYR A 6 -7.697 1.978 -3.277 1.00 31.15 H new ATOM 0 HE1 TYR A 6 -9.512 5.427 -0.276 1.00 32.51 H new ATOM 0 HE2 TYR A 6 -9.659 3.284 -3.959 1.00 55.45 H new ATOM 0 HH TYR A 6 -11.097 4.877 -3.429 1.00 62.35 H new ATOM 88 N THR A 7 -3.213 2.015 0.274 1.00 73.41 N ATOM 89 CA THR A 7 -2.093 1.165 0.658 1.00 10.55 C ATOM 90 C THR A 7 -2.580 -0.162 1.228 1.00 65.33 C ATOM 91 O THR A 7 -3.383 -0.193 2.161 1.00 42.45 O ATOM 92 CB THR A 7 -1.194 1.859 1.700 1.00 70.25 C ATOM 93 OG1 THR A 7 -1.923 2.068 2.914 1.00 24.45 O ATOM 94 CG2 THR A 7 -0.684 3.192 1.172 1.00 33.44 C ATOM 0 H THR A 7 -3.513 2.670 0.996 1.00 73.41 H new ATOM 0 HA THR A 7 -1.513 0.978 -0.246 1.00 10.55 H new ATOM 0 HB THR A 7 -0.338 1.213 1.898 1.00 70.25 H new ATOM 0 HG1 THR A 7 -2.663 1.428 2.966 1.00 24.45 H new ATOM 0 HG21 THR A 7 -0.052 3.664 1.924 1.00 33.44 H new ATOM 0 HG22 THR A 7 -0.105 3.026 0.264 1.00 33.44 H new ATOM 0 HG23 THR A 7 -1.530 3.843 0.949 1.00 33.44 H new ATOM 102 N CYS A 8 -2.088 -1.259 0.661 1.00 22.24 N ATOM 103 CA CYS A 8 -2.472 -2.591 1.112 1.00 21.35 C ATOM 104 C CYS A 8 -1.330 -3.258 1.875 1.00 53.32 C ATOM 105 O CYS A 8 -0.187 -2.804 1.823 1.00 52.41 O ATOM 106 CB CYS A 8 -2.878 -3.459 -0.080 1.00 53.14 C ATOM 107 SG CYS A 8 -4.126 -4.726 0.313 1.00 32.40 S ATOM 0 H CYS A 8 -1.422 -1.251 -0.112 1.00 22.24 H new ATOM 0 HA CYS A 8 -3.324 -2.487 1.784 1.00 21.35 H new ATOM 0 HB2 CYS A 8 -3.266 -2.815 -0.869 1.00 53.14 H new ATOM 0 HB3 CYS A 8 -1.990 -3.950 -0.477 1.00 53.14 H new ATOM 112 N ARG A 9 -1.649 -4.337 2.582 1.00 61.14 N ATOM 113 CA ARG A 9 -0.651 -5.066 3.355 1.00 1.23 C ATOM 114 C ARG A 9 0.556 -5.418 2.491 1.00 70.41 C ATOM 115 O ARG A 9 0.489 -5.427 1.262 1.00 51.55 O ATOM 116 CB ARG A 9 -1.261 -6.340 3.943 1.00 44.21 C ATOM 117 CG ARG A 9 -1.921 -6.131 5.296 1.00 23.21 C ATOM 118 CD ARG A 9 -1.937 -7.414 6.112 1.00 64.41 C ATOM 119 NE ARG A 9 -2.903 -7.356 7.206 1.00 44.34 N ATOM 120 CZ ARG A 9 -3.066 -8.329 8.095 1.00 42.20 C ATOM 121 NH1 ARG A 9 -2.331 -9.430 8.020 1.00 3.35 N ATOM 122 NH2 ARG A 9 -3.966 -8.202 9.062 1.00 43.42 N ATOM 0 H ARG A 9 -2.591 -4.726 2.635 1.00 61.14 H new ATOM 0 HA ARG A 9 -0.317 -4.422 4.169 1.00 1.23 H new ATOM 0 HB2 ARG A 9 -1.999 -6.735 3.245 1.00 44.21 H new ATOM 0 HB3 ARG A 9 -0.480 -7.094 4.042 1.00 44.21 H new ATOM 0 HG2 ARG A 9 -1.388 -5.355 5.846 1.00 23.21 H new ATOM 0 HG3 ARG A 9 -2.942 -5.777 5.153 1.00 23.21 H new ATOM 0 HD2 ARG A 9 -2.177 -8.255 5.461 1.00 64.41 H new ATOM 0 HD3 ARG A 9 -0.942 -7.598 6.517 1.00 64.41 H new ATOM 0 HE ARG A 9 -3.484 -6.522 7.292 1.00 44.34 H new ATOM 0 HH11 ARG A 9 -1.638 -9.531 7.278 1.00 3.35 H new ATOM 0 HH12 ARG A 9 -2.458 -10.176 8.704 1.00 3.35 H new ATOM 0 HH21 ARG A 9 -4.533 -7.357 9.123 1.00 43.42 H new ATOM 0 HH22 ARG A 9 -4.090 -8.950 9.744 1.00 43.42 H new ATOM 136 N PRO A 10 1.687 -5.717 3.147 1.00 42.40 N ATOM 137 CA PRO A 10 2.931 -6.075 2.458 1.00 34.54 C ATOM 138 C PRO A 10 2.846 -7.440 1.784 1.00 64.44 C ATOM 139 O PRO A 10 3.210 -7.591 0.618 1.00 51.10 O ATOM 140 CB PRO A 10 3.966 -6.099 3.585 1.00 21.14 C ATOM 141 CG PRO A 10 3.178 -6.380 4.818 1.00 1.01 C ATOM 142 CD PRO A 10 1.839 -5.727 4.612 1.00 45.14 C ATOM 0 HA PRO A 10 3.170 -5.376 1.657 1.00 34.54 H new ATOM 0 HB2 PRO A 10 4.720 -6.867 3.414 1.00 21.14 H new ATOM 0 HB3 PRO A 10 4.492 -5.147 3.660 1.00 21.14 H new ATOM 0 HG2 PRO A 10 3.069 -7.453 4.975 1.00 1.01 H new ATOM 0 HG3 PRO A 10 3.677 -5.978 5.700 1.00 1.01 H new ATOM 0 HD2 PRO A 10 1.039 -6.288 5.095 1.00 45.14 H new ATOM 0 HD3 PRO A 10 1.816 -4.719 5.025 1.00 45.14 H new ATOM 150 N GLY A 11 2.364 -8.433 2.525 1.00 71.32 N ATOM 151 CA GLY A 11 2.241 -9.773 1.981 1.00 54.04 C ATOM 152 C GLY A 11 1.156 -9.873 0.927 1.00 52.04 C ATOM 153 O GLY A 11 1.306 -10.592 -0.061 1.00 30.35 O ATOM 0 H GLY A 11 2.056 -8.333 3.492 1.00 71.32 H new ATOM 0 HA2 GLY A 11 3.194 -10.074 1.547 1.00 54.04 H new ATOM 0 HA3 GLY A 11 2.024 -10.471 2.789 1.00 54.04 H new ATOM 157 N GLN A 12 0.060 -9.151 1.137 1.00 11.01 N ATOM 158 CA GLN A 12 -1.055 -9.164 0.198 1.00 71.13 C ATOM 159 C GLN A 12 -0.872 -8.100 -0.880 1.00 22.33 C ATOM 160 O GLN A 12 -0.345 -7.019 -0.617 1.00 3.32 O ATOM 161 CB GLN A 12 -2.375 -8.936 0.937 1.00 61.43 C ATOM 162 CG GLN A 12 -2.744 -10.066 1.884 1.00 34.22 C ATOM 163 CD GLN A 12 -4.228 -10.107 2.193 1.00 71.43 C ATOM 164 OE1 GLN A 12 -4.999 -9.282 1.703 1.00 40.41 O ATOM 165 NE2 GLN A 12 -4.637 -11.072 3.009 1.00 42.02 N ATOM 0 H GLN A 12 -0.079 -8.550 1.949 1.00 11.01 H new ATOM 0 HA GLN A 12 -1.080 -10.142 -0.283 1.00 71.13 H new ATOM 0 HB2 GLN A 12 -2.310 -8.006 1.502 1.00 61.43 H new ATOM 0 HB3 GLN A 12 -3.174 -8.810 0.206 1.00 61.43 H new ATOM 0 HG2 GLN A 12 -2.442 -11.017 1.445 1.00 34.22 H new ATOM 0 HG3 GLN A 12 -2.186 -9.953 2.814 1.00 34.22 H new ATOM 0 HE21 GLN A 12 -3.963 -11.735 3.393 1.00 42.02 H new ATOM 0 HE22 GLN A 12 -5.625 -11.150 3.252 1.00 42.02 H new ATOM 174 N THR A 13 -1.310 -8.414 -2.095 1.00 71.00 N ATOM 175 CA THR A 13 -1.193 -7.486 -3.213 1.00 31.22 C ATOM 176 C THR A 13 -2.102 -6.278 -3.022 1.00 14.22 C ATOM 177 O THR A 13 -3.071 -6.331 -2.264 1.00 14.42 O ATOM 178 CB THR A 13 -1.540 -8.170 -4.549 1.00 13.41 C ATOM 179 OG1 THR A 13 -1.109 -9.535 -4.528 1.00 4.34 O ATOM 180 CG2 THR A 13 -0.885 -7.443 -5.714 1.00 75.53 C ATOM 0 H THR A 13 -1.749 -9.304 -2.330 1.00 71.00 H new ATOM 0 HA THR A 13 -0.155 -7.155 -3.242 1.00 31.22 H new ATOM 0 HB THR A 13 -2.621 -8.134 -4.680 1.00 13.41 H new ATOM 0 HG1 THR A 13 -1.335 -9.963 -5.380 1.00 4.34 H new ATOM 0 HG21 THR A 13 -1.144 -7.944 -6.647 1.00 75.53 H new ATOM 0 HG22 THR A 13 -1.239 -6.412 -5.745 1.00 75.53 H new ATOM 0 HG23 THR A 13 0.197 -7.451 -5.586 1.00 75.53 H new ATOM 188 N CYS A 14 -1.785 -5.189 -3.714 1.00 50.12 N ATOM 189 CA CYS A 14 -2.573 -3.966 -3.621 1.00 75.24 C ATOM 190 C CYS A 14 -3.232 -3.641 -4.959 1.00 12.00 C ATOM 191 O CYS A 14 -2.553 -3.454 -5.968 1.00 21.41 O ATOM 192 CB CYS A 14 -1.691 -2.798 -3.178 1.00 10.14 C ATOM 193 SG CYS A 14 -0.180 -2.588 -4.173 1.00 2.51 S ATOM 0 H CYS A 14 -0.987 -5.129 -4.346 1.00 50.12 H new ATOM 0 HA CYS A 14 -3.355 -4.123 -2.879 1.00 75.24 H new ATOM 0 HB2 CYS A 14 -2.274 -1.878 -3.224 1.00 10.14 H new ATOM 0 HB3 CYS A 14 -1.409 -2.945 -2.135 1.00 10.14 H new ATOM 198 N ALA A 15 -4.560 -3.575 -4.958 1.00 4.41 N ATOM 199 CA ALA A 15 -5.310 -3.270 -6.170 1.00 12.24 C ATOM 200 C ALA A 15 -5.913 -1.871 -6.104 1.00 53.34 C ATOM 201 O ALA A 15 -6.060 -1.297 -5.025 1.00 25.32 O ATOM 202 CB ALA A 15 -6.401 -4.307 -6.390 1.00 32.24 C ATOM 0 H ALA A 15 -5.138 -3.729 -4.132 1.00 4.41 H new ATOM 0 HA ALA A 15 -4.620 -3.301 -7.013 1.00 12.24 H new ATOM 0 HB1 ALA A 15 -6.953 -4.067 -7.299 1.00 32.24 H new ATOM 0 HB2 ALA A 15 -5.950 -5.294 -6.490 1.00 32.24 H new ATOM 0 HB3 ALA A 15 -7.083 -4.304 -5.540 1.00 32.24 H new ATOM 208 N ARG A 16 -6.261 -1.326 -7.266 1.00 22.50 N ATOM 209 CA ARG A 16 -6.846 0.007 -7.340 1.00 73.43 C ATOM 210 C ARG A 16 -8.277 -0.056 -7.867 1.00 61.54 C ATOM 211 O ARG A 16 -8.602 -0.890 -8.712 1.00 42.43 O ATOM 212 CB ARG A 16 -6.000 0.909 -8.239 1.00 45.35 C ATOM 213 CG ARG A 16 -5.900 0.418 -9.675 1.00 2.55 C ATOM 214 CD ARG A 16 -4.699 -0.494 -9.869 1.00 42.10 C ATOM 215 NE ARG A 16 -3.505 0.249 -10.262 1.00 4.45 N ATOM 216 CZ ARG A 16 -2.299 -0.298 -10.365 1.00 61.41 C ATOM 217 NH1 ARG A 16 -2.129 -1.588 -10.107 1.00 44.31 N ATOM 218 NH2 ARG A 16 -1.261 0.444 -10.728 1.00 64.31 N ATOM 0 H ARG A 16 -6.148 -1.788 -8.169 1.00 22.50 H new ATOM 0 HA ARG A 16 -6.866 0.424 -6.333 1.00 73.43 H new ATOM 0 HB2 ARG A 16 -6.426 1.912 -8.236 1.00 45.35 H new ATOM 0 HB3 ARG A 16 -4.997 0.987 -7.820 1.00 45.35 H new ATOM 0 HG2 ARG A 16 -6.811 -0.117 -9.942 1.00 2.55 H new ATOM 0 HG3 ARG A 16 -5.823 1.272 -10.348 1.00 2.55 H new ATOM 0 HD2 ARG A 16 -4.501 -1.035 -8.943 1.00 42.10 H new ATOM 0 HD3 ARG A 16 -4.929 -1.239 -10.630 1.00 42.10 H new ATOM 0 HE ARG A 16 -3.602 1.243 -10.469 1.00 4.45 H new ATOM 0 HH11 ARG A 16 -2.925 -2.162 -9.829 1.00 44.31 H new ATOM 0 HH12 ARG A 16 -1.202 -2.006 -10.187 1.00 44.31 H new ATOM 0 HH21 ARG A 16 -1.388 1.436 -10.928 1.00 64.31 H new ATOM 0 HH22 ARG A 16 -0.335 0.023 -10.807 1.00 64.31 H new ATOM 232 N GLY A 17 -9.128 0.831 -7.361 1.00 74.35 N ATOM 233 CA GLY A 17 -10.514 0.858 -7.792 1.00 41.33 C ATOM 234 C GLY A 17 -11.183 -0.497 -7.680 1.00 32.11 C ATOM 235 O GLY A 17 -11.243 -1.251 -8.652 1.00 50.13 O ATOM 0 H GLY A 17 -8.883 1.531 -6.661 1.00 74.35 H new ATOM 0 HA2 GLY A 17 -11.064 1.582 -7.191 1.00 41.33 H new ATOM 0 HA3 GLY A 17 -10.563 1.199 -8.826 1.00 41.33 H new ATOM 239 N LEU A 18 -11.687 -0.810 -6.491 1.00 4.30 N ATOM 240 CA LEU A 18 -12.354 -2.085 -6.254 1.00 61.20 C ATOM 241 C LEU A 18 -13.725 -1.873 -5.621 1.00 11.14 C ATOM 242 O LEU A 18 -13.878 -1.962 -4.402 1.00 13.20 O ATOM 243 CB LEU A 18 -11.495 -2.973 -5.352 1.00 3.21 C ATOM 244 CG LEU A 18 -10.507 -3.898 -6.064 1.00 50.54 C ATOM 245 CD1 LEU A 18 -9.678 -4.674 -5.053 1.00 43.50 C ATOM 246 CD2 LEU A 18 -11.244 -4.849 -6.995 1.00 70.52 C ATOM 0 H LEU A 18 -11.646 -0.198 -5.676 1.00 4.30 H new ATOM 0 HA LEU A 18 -12.491 -2.579 -7.216 1.00 61.20 H new ATOM 0 HB2 LEU A 18 -10.935 -2.331 -4.671 1.00 3.21 H new ATOM 0 HB3 LEU A 18 -12.158 -3.585 -4.740 1.00 3.21 H new ATOM 0 HG LEU A 18 -9.832 -3.286 -6.662 1.00 50.54 H new ATOM 0 HD11 LEU A 18 -8.981 -5.327 -5.578 1.00 43.50 H new ATOM 0 HD12 LEU A 18 -9.121 -3.977 -4.427 1.00 43.50 H new ATOM 0 HD13 LEU A 18 -10.337 -5.276 -4.427 1.00 43.50 H new ATOM 0 HD21 LEU A 18 -10.526 -5.500 -7.493 1.00 70.52 H new ATOM 0 HD22 LEU A 18 -11.943 -5.455 -6.418 1.00 70.52 H new ATOM 0 HD23 LEU A 18 -11.792 -4.275 -7.742 1.00 70.52 H new ATOM 258 N HIS A 19 -14.721 -1.594 -6.456 1.00 45.13 N ATOM 259 CA HIS A 19 -16.081 -1.372 -5.978 1.00 44.23 C ATOM 260 C HIS A 19 -16.108 -0.292 -4.900 1.00 71.53 C ATOM 261 O HIS A 19 -16.882 -0.372 -3.948 1.00 33.45 O ATOM 262 CB HIS A 19 -16.670 -2.672 -5.430 1.00 4.11 C ATOM 263 CG HIS A 19 -16.454 -3.852 -6.327 1.00 34.04 C ATOM 264 ND1 HIS A 19 -17.311 -4.182 -7.355 1.00 54.34 N ATOM 265 CD2 HIS A 19 -15.471 -4.782 -6.345 1.00 71.04 C ATOM 266 CE1 HIS A 19 -16.865 -5.264 -7.967 1.00 75.41 C ATOM 267 NE2 HIS A 19 -15.750 -5.648 -7.374 1.00 24.43 N ATOM 0 H HIS A 19 -14.612 -1.516 -7.467 1.00 45.13 H new ATOM 0 HA HIS A 19 -16.686 -1.035 -6.820 1.00 44.23 H new ATOM 0 HB2 HIS A 19 -16.227 -2.880 -4.456 1.00 4.11 H new ATOM 0 HB3 HIS A 19 -17.740 -2.538 -5.271 1.00 4.11 H new ATOM 0 HD2 HIS A 19 -14.625 -4.834 -5.675 1.00 71.04 H new ATOM 0 HE1 HIS A 19 -17.333 -5.752 -8.809 1.00 75.41 H new ATOM 0 HE2 HIS A 19 -15.187 -6.457 -7.637 1.00 24.43 H new ATOM 275 N GLY A 20 -15.257 0.717 -5.058 1.00 23.42 N ATOM 276 CA GLY A 20 -15.199 1.797 -4.090 1.00 72.32 C ATOM 277 C GLY A 20 -14.697 1.336 -2.736 1.00 43.03 C ATOM 278 O GLY A 20 -14.945 1.985 -1.720 1.00 55.42 O ATOM 0 H GLY A 20 -14.607 0.806 -5.839 1.00 23.42 H new ATOM 0 HA2 GLY A 20 -14.546 2.584 -4.467 1.00 72.32 H new ATOM 0 HA3 GLY A 20 -16.192 2.233 -3.977 1.00 72.32 H new ATOM 282 N TYR A 21 -13.989 0.212 -2.721 1.00 32.10 N ATOM 283 CA TYR A 21 -13.454 -0.337 -1.481 1.00 30.51 C ATOM 284 C TYR A 21 -11.929 -0.314 -1.488 1.00 44.03 C ATOM 285 O TYR A 21 -11.298 -0.549 -2.518 1.00 4.01 O ATOM 286 CB TYR A 21 -13.952 -1.769 -1.276 1.00 31.10 C ATOM 287 CG TYR A 21 -14.073 -2.166 0.178 1.00 12.20 C ATOM 288 CD1 TYR A 21 -13.098 -2.944 0.790 1.00 44.44 C ATOM 289 CD2 TYR A 21 -15.163 -1.764 0.940 1.00 52.21 C ATOM 290 CE1 TYR A 21 -13.204 -3.309 2.118 1.00 72.13 C ATOM 291 CE2 TYR A 21 -15.277 -2.123 2.269 1.00 74.32 C ATOM 292 CZ TYR A 21 -14.296 -2.896 2.853 1.00 24.11 C ATOM 293 OH TYR A 21 -14.406 -3.258 4.176 1.00 13.42 O ATOM 0 H TYR A 21 -13.772 -0.336 -3.553 1.00 32.10 H new ATOM 0 HA TYR A 21 -13.805 0.285 -0.657 1.00 30.51 H new ATOM 0 HB2 TYR A 21 -14.924 -1.879 -1.756 1.00 31.10 H new ATOM 0 HB3 TYR A 21 -13.270 -2.457 -1.776 1.00 31.10 H new ATOM 0 HD1 TYR A 21 -12.242 -3.269 0.217 1.00 44.44 H new ATOM 0 HD2 TYR A 21 -15.935 -1.160 0.485 1.00 52.21 H new ATOM 0 HE1 TYR A 21 -12.437 -3.914 2.578 1.00 72.13 H new ATOM 0 HE2 TYR A 21 -16.130 -1.800 2.847 1.00 74.32 H new ATOM 0 HH TYR A 21 -15.232 -2.885 4.550 1.00 13.42 H new ATOM 303 N GLY A 22 -11.342 -0.029 -0.330 1.00 1.34 N ATOM 304 CA GLY A 22 -9.895 0.020 -0.223 1.00 14.22 C ATOM 305 C GLY A 22 -9.339 -1.101 0.632 1.00 11.25 C ATOM 306 O GLY A 22 -10.084 -1.959 1.106 1.00 34.11 O ATOM 0 H GLY A 22 -11.842 0.169 0.536 1.00 1.34 H new ATOM 0 HA2 GLY A 22 -9.458 -0.036 -1.220 1.00 14.22 H new ATOM 0 HA3 GLY A 22 -9.597 0.979 0.202 1.00 14.22 H new ATOM 310 N CYS A 23 -8.025 -1.096 0.830 1.00 11.22 N ATOM 311 CA CYS A 23 -7.368 -2.121 1.632 1.00 0.42 C ATOM 312 C CYS A 23 -7.296 -1.701 3.098 1.00 64.33 C ATOM 313 O CYS A 23 -6.590 -2.318 3.896 1.00 61.54 O ATOM 314 CB CYS A 23 -5.960 -2.391 1.098 1.00 72.43 C ATOM 315 SG CYS A 23 -5.885 -3.693 -0.174 1.00 74.42 S ATOM 0 H CYS A 23 -7.394 -0.393 0.446 1.00 11.22 H new ATOM 0 HA CYS A 23 -7.957 -3.035 1.562 1.00 0.42 H new ATOM 0 HB2 CYS A 23 -5.557 -1.468 0.682 1.00 72.43 H new ATOM 0 HB3 CYS A 23 -5.315 -2.673 1.930 1.00 72.43 H new TER 320 CYS A 23