USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 250 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 ALA N :NH3+ -111:sc= 0.0733 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.736 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= -0.0637 (180deg=-0.311) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.686 K(o=-0.69,f=-3.2!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0489) USER MOD Single : A 28 ASN : amide:sc= -2.3 K(o=-2.3,f=-2.9!) USER MOD Single : A 32 THR OG1 : rot 123:sc= 1.38 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.629 1.264 -1.099 1.00 73.11 N ATOM 2 CA ALA A 1 3.358 0.457 -2.069 1.00 25.21 C ATOM 3 C ALA A 1 3.087 -1.029 -1.862 1.00 32.44 C ATOM 4 O ALA A 1 2.711 -1.456 -0.769 1.00 42.22 O ATOM 5 CB ALA A 1 4.850 0.741 -1.976 1.00 24.42 C ATOM 0 H1 ALA A 1 1.880 1.798 -1.584 1.00 73.11 H new ATOM 0 H2 ALA A 1 2.203 0.643 -0.381 1.00 73.11 H new ATOM 0 H3 ALA A 1 3.283 1.928 -0.638 1.00 73.11 H new ATOM 0 HA ALA A 1 3.009 0.728 -3.065 1.00 25.21 H new ATOM 0 HB1 ALA A 1 5.383 0.131 -2.706 1.00 24.42 H new ATOM 0 HB2 ALA A 1 5.033 1.796 -2.181 1.00 24.42 H new ATOM 0 HB3 ALA A 1 5.205 0.499 -0.974 1.00 24.42 H new ATOM 11 N CYS A 2 3.278 -1.814 -2.917 1.00 3.12 N ATOM 12 CA CYS A 2 3.053 -3.253 -2.851 1.00 50.24 C ATOM 13 C CYS A 2 4.294 -4.019 -3.302 1.00 12.35 C ATOM 14 O CYS A 2 4.193 -5.066 -3.941 1.00 30.01 O ATOM 15 CB CYS A 2 1.856 -3.643 -3.721 1.00 42.31 C ATOM 16 SG CYS A 2 1.989 -3.101 -5.455 1.00 41.42 S ATOM 0 H CYS A 2 3.588 -1.477 -3.828 1.00 3.12 H new ATOM 0 HA CYS A 2 2.842 -3.516 -1.814 1.00 50.24 H new ATOM 0 HB2 CYS A 2 1.742 -4.727 -3.698 1.00 42.31 H new ATOM 0 HB3 CYS A 2 0.951 -3.218 -3.287 1.00 42.31 H new ATOM 21 N LYS A 3 5.464 -3.489 -2.963 1.00 3.10 N ATOM 22 CA LYS A 3 6.726 -4.122 -3.330 1.00 13.53 C ATOM 23 C LYS A 3 6.862 -5.488 -2.667 1.00 32.53 C ATOM 24 O LYS A 3 6.501 -5.663 -1.503 1.00 35.02 O ATOM 25 CB LYS A 3 7.903 -3.229 -2.929 1.00 72.33 C ATOM 26 CG LYS A 3 7.997 -1.947 -3.739 1.00 21.35 C ATOM 27 CD LYS A 3 8.402 -2.224 -5.177 1.00 30.23 C ATOM 28 CE LYS A 3 8.851 -0.955 -5.884 1.00 10.44 C ATOM 29 NZ LYS A 3 7.720 -0.011 -6.101 1.00 75.12 N ATOM 0 H LYS A 3 5.565 -2.622 -2.435 1.00 3.10 H new ATOM 0 HA LYS A 3 6.734 -4.260 -4.411 1.00 13.53 H new ATOM 0 HB2 LYS A 3 7.813 -2.976 -1.873 1.00 72.33 H new ATOM 0 HB3 LYS A 3 8.830 -3.791 -3.044 1.00 72.33 H new ATOM 0 HG2 LYS A 3 7.035 -1.434 -3.723 1.00 21.35 H new ATOM 0 HG3 LYS A 3 8.723 -1.277 -3.278 1.00 21.35 H new ATOM 0 HD2 LYS A 3 9.209 -2.956 -5.194 1.00 30.23 H new ATOM 0 HD3 LYS A 3 7.562 -2.663 -5.715 1.00 30.23 H new ATOM 0 HE2 LYS A 3 9.625 -0.465 -5.293 1.00 10.44 H new ATOM 0 HE3 LYS A 3 9.298 -1.213 -6.844 1.00 10.44 H new ATOM 0 HZ1 LYS A 3 8.067 0.841 -6.585 1.00 75.12 H new ATOM 0 HZ2 LYS A 3 6.992 -0.470 -6.686 1.00 75.12 H new ATOM 0 HZ3 LYS A 3 7.309 0.255 -5.183 1.00 75.12 H new ATOM 43 N ASP A 4 7.386 -6.454 -3.414 1.00 11.31 N ATOM 44 CA ASP A 4 7.572 -7.805 -2.897 1.00 42.34 C ATOM 45 C ASP A 4 8.322 -7.780 -1.569 1.00 34.01 C ATOM 46 O ASP A 4 9.503 -7.436 -1.517 1.00 34.34 O ATOM 47 CB ASP A 4 8.334 -8.661 -3.911 1.00 15.42 C ATOM 48 CG ASP A 4 9.445 -7.892 -4.599 1.00 31.45 C ATOM 49 OD1 ASP A 4 10.585 -7.914 -4.089 1.00 62.42 O ATOM 50 OD2 ASP A 4 9.175 -7.270 -5.647 1.00 13.24 O ATOM 0 H ASP A 4 7.689 -6.327 -4.379 1.00 11.31 H new ATOM 0 HA ASP A 4 6.588 -8.243 -2.730 1.00 42.34 H new ATOM 0 HB2 ASP A 4 8.756 -9.529 -3.405 1.00 15.42 H new ATOM 0 HB3 ASP A 4 7.638 -9.037 -4.661 1.00 15.42 H new ATOM 55 N VAL A 5 7.627 -8.146 -0.496 1.00 52.13 N ATOM 56 CA VAL A 5 8.226 -8.166 0.833 1.00 42.23 C ATOM 57 C VAL A 5 9.149 -9.367 1.001 1.00 24.32 C ATOM 58 O VAL A 5 10.339 -9.215 1.278 1.00 24.42 O ATOM 59 CB VAL A 5 7.149 -8.201 1.933 1.00 25.35 C ATOM 60 CG1 VAL A 5 7.771 -7.939 3.297 1.00 53.21 C ATOM 61 CG2 VAL A 5 6.051 -7.192 1.636 1.00 74.30 C ATOM 0 H VAL A 5 6.648 -8.433 -0.522 1.00 52.13 H new ATOM 0 HA VAL A 5 8.807 -7.249 0.933 1.00 42.23 H new ATOM 0 HB VAL A 5 6.702 -9.195 1.949 1.00 25.35 H new ATOM 0 HG11 VAL A 5 6.995 -7.967 4.062 1.00 53.21 H new ATOM 0 HG12 VAL A 5 8.518 -8.704 3.509 1.00 53.21 H new ATOM 0 HG13 VAL A 5 8.246 -6.958 3.298 1.00 53.21 H new ATOM 0 HG21 VAL A 5 5.299 -7.231 2.424 1.00 74.30 H new ATOM 0 HG22 VAL A 5 6.479 -6.191 1.592 1.00 74.30 H new ATOM 0 HG23 VAL A 5 5.587 -7.430 0.679 1.00 74.30 H new ATOM 71 N PHE A 6 8.593 -10.562 0.832 1.00 63.23 N ATOM 72 CA PHE A 6 9.367 -11.791 0.965 1.00 34.34 C ATOM 73 C PHE A 6 10.592 -11.764 0.057 1.00 61.33 C ATOM 74 O PHE A 6 10.667 -10.998 -0.904 1.00 3.10 O ATOM 75 CB PHE A 6 8.497 -13.005 0.632 1.00 72.14 C ATOM 76 CG PHE A 6 7.716 -13.524 1.805 1.00 25.33 C ATOM 77 CD1 PHE A 6 7.994 -14.771 2.341 1.00 30.54 C ATOM 78 CD2 PHE A 6 6.706 -12.765 2.373 1.00 70.12 C ATOM 79 CE1 PHE A 6 7.277 -15.252 3.421 1.00 51.22 C ATOM 80 CE2 PHE A 6 5.986 -13.240 3.453 1.00 73.03 C ATOM 81 CZ PHE A 6 6.272 -14.485 3.978 1.00 44.31 C ATOM 0 H PHE A 6 7.610 -10.706 0.603 1.00 63.23 H new ATOM 0 HA PHE A 6 9.705 -11.868 1.998 1.00 34.34 H new ATOM 0 HB2 PHE A 6 7.804 -12.737 -0.166 1.00 72.14 H new ATOM 0 HB3 PHE A 6 9.133 -13.803 0.248 1.00 72.14 H new ATOM 0 HD1 PHE A 6 8.780 -15.374 1.910 1.00 30.54 H new ATOM 0 HD2 PHE A 6 6.478 -11.790 1.967 1.00 70.12 H new ATOM 0 HE1 PHE A 6 7.502 -16.226 3.829 1.00 51.22 H new ATOM 0 HE2 PHE A 6 5.201 -12.638 3.886 1.00 73.03 H new ATOM 0 HZ PHE A 6 5.711 -14.858 4.822 1.00 44.31 H new ATOM 91 N PRO A 7 11.577 -12.621 0.367 1.00 52.25 N ATOM 92 CA PRO A 7 12.817 -12.715 -0.409 1.00 61.20 C ATOM 93 C PRO A 7 12.592 -13.320 -1.790 1.00 64.54 C ATOM 94 O PRO A 7 11.724 -14.173 -1.971 1.00 33.11 O ATOM 95 CB PRO A 7 13.698 -13.635 0.441 1.00 52.51 C ATOM 96 CG PRO A 7 12.737 -14.453 1.232 1.00 25.44 C ATOM 97 CD PRO A 7 11.555 -13.563 1.498 1.00 72.54 C ATOM 0 HA PRO A 7 13.256 -11.735 -0.596 1.00 61.20 H new ATOM 0 HB2 PRO A 7 14.333 -14.264 -0.184 1.00 52.51 H new ATOM 0 HB3 PRO A 7 14.359 -13.061 1.091 1.00 52.51 H new ATOM 0 HG2 PRO A 7 12.438 -15.345 0.681 1.00 25.44 H new ATOM 0 HG3 PRO A 7 13.188 -14.791 2.165 1.00 25.44 H new ATOM 0 HD2 PRO A 7 10.624 -14.130 1.531 1.00 72.54 H new ATOM 0 HD3 PRO A 7 11.648 -13.046 2.453 1.00 72.54 H new ATOM 105 N ALA A 8 13.381 -12.874 -2.762 1.00 63.24 N ATOM 106 CA ALA A 8 13.270 -13.374 -4.127 1.00 73.20 C ATOM 107 C ALA A 8 13.366 -14.896 -4.164 1.00 4.41 C ATOM 108 O ALA A 8 12.805 -15.541 -5.048 1.00 71.34 O ATOM 109 CB ALA A 8 14.345 -12.754 -5.006 1.00 44.41 C ATOM 0 H ALA A 8 14.104 -12.167 -2.629 1.00 63.24 H new ATOM 0 HA ALA A 8 12.292 -13.088 -4.513 1.00 73.20 H new ATOM 0 HB1 ALA A 8 14.250 -13.137 -6.022 1.00 44.41 H new ATOM 0 HB2 ALA A 8 14.228 -11.670 -5.014 1.00 44.41 H new ATOM 0 HB3 ALA A 8 15.329 -13.010 -4.613 1.00 44.41 H new ATOM 115 N ALA A 9 14.083 -15.462 -3.198 1.00 55.02 N ATOM 116 CA ALA A 9 14.251 -16.908 -3.120 1.00 44.31 C ATOM 117 C ALA A 9 12.945 -17.593 -2.735 1.00 54.03 C ATOM 118 O ALA A 9 12.676 -18.720 -3.152 1.00 72.31 O ATOM 119 CB ALA A 9 15.347 -17.258 -2.124 1.00 14.02 C ATOM 0 H ALA A 9 14.556 -14.942 -2.459 1.00 55.02 H new ATOM 0 HA ALA A 9 14.542 -17.269 -4.106 1.00 44.31 H new ATOM 0 HB1 ALA A 9 15.462 -18.341 -2.075 1.00 14.02 H new ATOM 0 HB2 ALA A 9 16.287 -16.807 -2.444 1.00 14.02 H new ATOM 0 HB3 ALA A 9 15.078 -16.877 -1.139 1.00 14.02 H new ATOM 125 N THR A 10 12.134 -16.906 -1.936 1.00 41.24 N ATOM 126 CA THR A 10 10.856 -17.449 -1.494 1.00 2.03 C ATOM 127 C THR A 10 9.750 -17.138 -2.496 1.00 21.44 C ATOM 128 O THR A 10 8.738 -17.837 -2.555 1.00 61.52 O ATOM 129 CB THR A 10 10.456 -16.891 -0.115 1.00 11.11 C ATOM 130 OG1 THR A 10 11.383 -17.336 0.882 1.00 73.23 O ATOM 131 CG2 THR A 10 9.049 -17.333 0.260 1.00 3.50 C ATOM 0 H THR A 10 12.340 -15.972 -1.582 1.00 41.24 H new ATOM 0 HA THR A 10 10.980 -18.529 -1.419 1.00 2.03 H new ATOM 0 HB THR A 10 10.476 -15.802 -0.168 1.00 11.11 H new ATOM 0 HG1 THR A 10 11.122 -16.975 1.755 1.00 73.23 H new ATOM 0 HG21 THR A 10 8.788 -16.927 1.237 1.00 3.50 H new ATOM 0 HG22 THR A 10 8.342 -16.968 -0.485 1.00 3.50 H new ATOM 0 HG23 THR A 10 9.007 -18.422 0.296 1.00 3.50 H new ATOM 139 N CYS A 11 9.949 -16.086 -3.282 1.00 61.23 N ATOM 140 CA CYS A 11 8.969 -15.683 -4.283 1.00 14.52 C ATOM 141 C CYS A 11 9.222 -16.392 -5.610 1.00 34.43 C ATOM 142 O CYS A 11 8.285 -16.720 -6.339 1.00 21.25 O ATOM 143 CB CYS A 11 9.011 -14.167 -4.487 1.00 2.25 C ATOM 144 SG CYS A 11 8.361 -13.209 -3.080 1.00 1.00 S ATOM 0 H CYS A 11 10.781 -15.497 -3.245 1.00 61.23 H new ATOM 0 HA CYS A 11 7.981 -15.968 -3.922 1.00 14.52 H new ATOM 0 HB2 CYS A 11 10.041 -13.865 -4.674 1.00 2.25 H new ATOM 0 HB3 CYS A 11 8.438 -13.915 -5.380 1.00 2.25 H new ATOM 149 N ARG A 12 10.493 -16.627 -5.916 1.00 44.40 N ATOM 150 CA ARG A 12 10.870 -17.297 -7.155 1.00 1.41 C ATOM 151 C ARG A 12 10.290 -18.707 -7.209 1.00 15.33 C ATOM 152 O ARG A 12 9.917 -19.196 -8.276 1.00 4.03 O ATOM 153 CB ARG A 12 12.393 -17.355 -7.285 1.00 62.23 C ATOM 154 CG ARG A 12 13.060 -18.239 -6.244 1.00 10.13 C ATOM 155 CD ARG A 12 14.563 -18.321 -6.462 1.00 54.24 C ATOM 156 NE ARG A 12 14.907 -19.203 -7.574 1.00 74.03 N ATOM 157 CZ ARG A 12 16.077 -19.173 -8.201 1.00 65.10 C ATOM 158 NH1 ARG A 12 17.012 -18.310 -7.827 1.00 33.03 N ATOM 159 NH2 ARG A 12 16.316 -20.008 -9.204 1.00 72.13 N ATOM 0 H ARG A 12 11.280 -16.363 -5.323 1.00 44.40 H new ATOM 0 HA ARG A 12 10.463 -16.723 -7.987 1.00 1.41 H new ATOM 0 HB2 ARG A 12 12.651 -17.721 -8.279 1.00 62.23 H new ATOM 0 HB3 ARG A 12 12.795 -16.345 -7.203 1.00 62.23 H new ATOM 0 HG2 ARG A 12 12.857 -17.846 -5.248 1.00 10.13 H new ATOM 0 HG3 ARG A 12 12.630 -19.240 -6.286 1.00 10.13 H new ATOM 0 HD2 ARG A 12 14.956 -17.323 -6.656 1.00 54.24 H new ATOM 0 HD3 ARG A 12 15.042 -18.681 -5.552 1.00 54.24 H new ATOM 0 HE ARG A 12 14.210 -19.879 -7.886 1.00 74.03 H new ATOM 0 HH11 ARG A 12 16.833 -17.667 -7.056 1.00 33.03 H new ATOM 0 HH12 ARG A 12 17.910 -18.289 -8.311 1.00 33.03 H new ATOM 0 HH21 ARG A 12 15.600 -20.674 -9.494 1.00 72.13 H new ATOM 0 HH22 ARG A 12 17.215 -19.984 -9.685 1.00 72.13 H new ATOM 173 N HIS A 13 10.216 -19.355 -6.051 1.00 33.33 N ATOM 174 CA HIS A 13 9.680 -20.709 -5.966 1.00 25.52 C ATOM 175 C HIS A 13 8.238 -20.755 -6.460 1.00 71.53 C ATOM 176 O HIS A 13 7.873 -21.617 -7.259 1.00 73.33 O ATOM 177 CB HIS A 13 9.755 -21.221 -4.527 1.00 1.33 C ATOM 178 CG HIS A 13 9.233 -22.614 -4.358 1.00 60.33 C ATOM 179 ND1 HIS A 13 9.774 -23.704 -5.007 1.00 71.23 N ATOM 180 CD2 HIS A 13 8.214 -23.093 -3.607 1.00 72.24 C ATOM 181 CE1 HIS A 13 9.109 -24.793 -4.664 1.00 52.22 C ATOM 182 NE2 HIS A 13 8.157 -24.449 -3.815 1.00 62.41 N ATOM 0 H HIS A 13 10.520 -18.965 -5.159 1.00 33.33 H new ATOM 0 HA HIS A 13 10.285 -21.353 -6.605 1.00 25.52 H new ATOM 0 HB2 HIS A 13 10.792 -21.187 -4.192 1.00 1.33 H new ATOM 0 HB3 HIS A 13 9.189 -20.549 -3.881 1.00 1.33 H new ATOM 0 HD2 HIS A 13 7.566 -22.516 -2.964 1.00 72.24 H new ATOM 0 HE1 HIS A 13 9.309 -25.794 -5.017 1.00 52.22 H new ATOM 0 HE2 HIS A 13 7.488 -25.087 -3.384 1.00 62.41 H new ATOM 190 N ALA A 14 7.422 -19.823 -5.979 1.00 44.11 N ATOM 191 CA ALA A 14 6.021 -19.757 -6.373 1.00 53.42 C ATOM 192 C ALA A 14 5.859 -19.999 -7.870 1.00 42.11 C ATOM 193 O ALA A 14 5.486 -21.092 -8.296 1.00 55.01 O ATOM 194 CB ALA A 14 5.427 -18.410 -5.988 1.00 1.34 C ATOM 0 H ALA A 14 7.708 -19.103 -5.315 1.00 44.11 H new ATOM 0 HA ALA A 14 5.484 -20.544 -5.844 1.00 53.42 H new ATOM 0 HB1 ALA A 14 4.380 -18.375 -6.288 1.00 1.34 H new ATOM 0 HB2 ALA A 14 5.500 -18.275 -4.909 1.00 1.34 H new ATOM 0 HB3 ALA A 14 5.976 -17.613 -6.491 1.00 1.34 H new ATOM 200 N LYS A 15 6.142 -18.972 -8.665 1.00 24.42 N ATOM 201 CA LYS A 15 6.029 -19.073 -10.115 1.00 24.00 C ATOM 202 C LYS A 15 6.586 -20.403 -10.613 1.00 73.11 C ATOM 203 O LYS A 15 5.971 -21.072 -11.443 1.00 55.05 O ATOM 204 CB LYS A 15 6.771 -17.915 -10.786 1.00 54.44 C ATOM 205 CG LYS A 15 6.287 -16.545 -10.343 1.00 5.34 C ATOM 206 CD LYS A 15 4.793 -16.382 -10.563 1.00 71.11 C ATOM 207 CE LYS A 15 4.424 -16.552 -12.029 1.00 30.11 C ATOM 208 NZ LYS A 15 5.212 -15.644 -12.908 1.00 73.30 N ATOM 0 H LYS A 15 6.451 -18.060 -8.329 1.00 24.42 H new ATOM 0 HA LYS A 15 4.972 -19.021 -10.377 1.00 24.00 H new ATOM 0 HB2 LYS A 15 7.836 -18.003 -10.569 1.00 54.44 H new ATOM 0 HB3 LYS A 15 6.658 -17.999 -11.867 1.00 54.44 H new ATOM 0 HG2 LYS A 15 6.518 -16.401 -9.288 1.00 5.34 H new ATOM 0 HG3 LYS A 15 6.823 -15.773 -10.895 1.00 5.34 H new ATOM 0 HD2 LYS A 15 4.254 -17.115 -9.963 1.00 71.11 H new ATOM 0 HD3 LYS A 15 4.479 -15.396 -10.219 1.00 71.11 H new ATOM 0 HE2 LYS A 15 4.594 -17.586 -12.329 1.00 30.11 H new ATOM 0 HE3 LYS A 15 3.361 -16.353 -12.161 1.00 30.11 H new ATOM 0 HZ1 LYS A 15 4.788 -15.626 -13.857 1.00 73.30 H new ATOM 0 HZ2 LYS A 15 5.208 -14.684 -12.508 1.00 73.30 H new ATOM 0 HZ3 LYS A 15 6.191 -15.987 -12.973 1.00 73.30 H new ATOM 222 N SER A 16 7.752 -20.781 -10.100 1.00 31.24 N ATOM 223 CA SER A 16 8.392 -22.031 -10.494 1.00 52.43 C ATOM 224 C SER A 16 7.367 -23.155 -10.603 1.00 73.41 C ATOM 225 O SER A 16 7.358 -23.911 -11.575 1.00 31.33 O ATOM 226 CB SER A 16 9.479 -22.412 -9.488 1.00 10.34 C ATOM 227 OG SER A 16 10.508 -23.164 -10.108 1.00 15.40 O ATOM 0 H SER A 16 8.273 -20.240 -9.410 1.00 31.24 H new ATOM 0 HA SER A 16 8.849 -21.883 -11.472 1.00 52.43 H new ATOM 0 HB2 SER A 16 9.901 -21.510 -9.045 1.00 10.34 H new ATOM 0 HB3 SER A 16 9.040 -22.991 -8.676 1.00 10.34 H new ATOM 0 HG SER A 16 11.191 -23.393 -9.444 1.00 15.40 H new ATOM 233 N VAL A 17 6.503 -23.260 -9.598 1.00 2.32 N ATOM 234 CA VAL A 17 5.472 -24.291 -9.579 1.00 44.34 C ATOM 235 C VAL A 17 4.078 -23.675 -9.621 1.00 4.15 C ATOM 236 O VAL A 17 3.109 -24.277 -9.162 1.00 14.24 O ATOM 237 CB VAL A 17 5.592 -25.181 -8.328 1.00 74.23 C ATOM 238 CG1 VAL A 17 6.933 -25.897 -8.308 1.00 63.53 C ATOM 239 CG2 VAL A 17 5.401 -24.354 -7.066 1.00 33.00 C ATOM 0 H VAL A 17 6.497 -22.643 -8.786 1.00 2.32 H new ATOM 0 HA VAL A 17 5.621 -24.905 -10.467 1.00 44.34 H new ATOM 0 HB VAL A 17 4.806 -25.935 -8.363 1.00 74.23 H new ATOM 0 HG11 VAL A 17 6.999 -26.521 -7.417 1.00 63.53 H new ATOM 0 HG12 VAL A 17 7.025 -26.522 -9.196 1.00 63.53 H new ATOM 0 HG13 VAL A 17 7.738 -25.162 -8.297 1.00 63.53 H new ATOM 0 HG21 VAL A 17 5.489 -24.999 -6.192 1.00 33.00 H new ATOM 0 HG22 VAL A 17 6.164 -23.576 -7.022 1.00 33.00 H new ATOM 0 HG23 VAL A 17 4.413 -23.893 -7.079 1.00 33.00 H new ATOM 249 N GLY A 18 3.986 -22.470 -10.175 1.00 13.33 N ATOM 250 CA GLY A 18 2.706 -21.792 -10.266 1.00 52.22 C ATOM 251 C GLY A 18 1.963 -21.775 -8.945 1.00 1.41 C ATOM 252 O GLY A 18 0.824 -22.231 -8.860 1.00 12.21 O ATOM 0 H GLY A 18 4.774 -21.951 -10.562 1.00 13.33 H new ATOM 0 HA2 GLY A 18 2.864 -20.768 -10.603 1.00 52.22 H new ATOM 0 HA3 GLY A 18 2.091 -22.284 -11.019 1.00 52.22 H new ATOM 256 N ASN A 19 2.611 -21.248 -7.911 1.00 13.04 N ATOM 257 CA ASN A 19 2.005 -21.175 -6.586 1.00 72.41 C ATOM 258 C ASN A 19 1.330 -19.824 -6.370 1.00 33.40 C ATOM 259 O ASN A 19 0.925 -19.491 -5.256 1.00 32.33 O ATOM 260 CB ASN A 19 3.062 -21.408 -5.505 1.00 63.32 C ATOM 261 CG ASN A 19 2.607 -22.405 -4.457 1.00 24.04 C ATOM 262 OD1 ASN A 19 1.648 -22.159 -3.725 1.00 63.00 O ATOM 263 ND2 ASN A 19 3.296 -23.538 -4.379 1.00 42.21 N ATOM 0 H ASN A 19 3.555 -20.865 -7.965 1.00 13.04 H new ATOM 0 HA ASN A 19 1.247 -21.955 -6.517 1.00 72.41 H new ATOM 0 HB2 ASN A 19 3.980 -21.767 -5.970 1.00 63.32 H new ATOM 0 HB3 ASN A 19 3.299 -20.460 -5.022 1.00 63.32 H new ATOM 0 HD21 ASN A 19 3.037 -24.246 -3.692 1.00 42.21 H new ATOM 0 HD22 ASN A 19 4.084 -23.700 -5.006 1.00 42.21 H new ATOM 270 N CYS A 20 1.211 -19.050 -7.443 1.00 41.03 N ATOM 271 CA CYS A 20 0.585 -17.735 -7.373 1.00 23.21 C ATOM 272 C CYS A 20 -0.787 -17.821 -6.711 1.00 0.31 C ATOM 273 O CYS A 20 -1.243 -16.868 -6.078 1.00 23.41 O ATOM 274 CB CYS A 20 0.451 -17.135 -8.774 1.00 63.40 C ATOM 275 SG CYS A 20 0.011 -15.368 -8.787 1.00 55.21 S ATOM 0 H CYS A 20 1.540 -19.311 -8.373 1.00 41.03 H new ATOM 0 HA CYS A 20 1.221 -17.089 -6.768 1.00 23.21 H new ATOM 0 HB2 CYS A 20 1.393 -17.268 -9.306 1.00 63.40 H new ATOM 0 HB3 CYS A 20 -0.307 -17.691 -9.325 1.00 63.40 H new ATOM 280 N SER A 21 -1.440 -18.968 -6.862 1.00 32.40 N ATOM 281 CA SER A 21 -2.762 -19.178 -6.282 1.00 42.22 C ATOM 282 C SER A 21 -2.737 -18.943 -4.775 1.00 31.31 C ATOM 283 O SER A 21 -3.704 -18.446 -4.197 1.00 24.10 O ATOM 284 CB SER A 21 -3.254 -20.595 -6.581 1.00 54.03 C ATOM 285 OG SER A 21 -3.102 -20.909 -7.955 1.00 10.41 O ATOM 0 H SER A 21 -1.076 -19.767 -7.381 1.00 32.40 H new ATOM 0 HA SER A 21 -3.448 -18.461 -6.733 1.00 42.22 H new ATOM 0 HB2 SER A 21 -2.697 -21.312 -5.977 1.00 54.03 H new ATOM 0 HB3 SER A 21 -4.303 -20.687 -6.298 1.00 54.03 H new ATOM 0 HG SER A 21 -3.422 -21.821 -8.120 1.00 10.41 H new ATOM 291 N SER A 22 -1.624 -19.305 -4.144 1.00 74.32 N ATOM 292 CA SER A 22 -1.474 -19.139 -2.703 1.00 43.54 C ATOM 293 C SER A 22 -1.566 -17.666 -2.314 1.00 65.14 C ATOM 294 O SER A 22 -1.930 -16.820 -3.130 1.00 15.12 O ATOM 295 CB SER A 22 -0.136 -19.718 -2.239 1.00 32.02 C ATOM 296 OG SER A 22 -0.265 -20.348 -0.976 1.00 5.32 O ATOM 0 H SER A 22 -0.813 -19.715 -4.608 1.00 74.32 H new ATOM 0 HA SER A 22 -2.285 -19.678 -2.213 1.00 43.54 H new ATOM 0 HB2 SER A 22 0.227 -20.438 -2.973 1.00 32.02 H new ATOM 0 HB3 SER A 22 0.607 -18.923 -2.178 1.00 32.02 H new ATOM 0 HG SER A 22 0.603 -20.712 -0.702 1.00 5.32 H new ATOM 302 N GLU A 23 -1.231 -17.369 -1.062 1.00 75.34 N ATOM 303 CA GLU A 23 -1.277 -16.000 -0.565 1.00 10.54 C ATOM 304 C GLU A 23 0.096 -15.555 -0.069 1.00 40.20 C ATOM 305 O GLU A 23 0.446 -14.377 -0.148 1.00 20.00 O ATOM 306 CB GLU A 23 -2.303 -15.877 0.564 1.00 21.41 C ATOM 307 CG GLU A 23 -2.977 -14.517 0.629 1.00 30.23 C ATOM 308 CD GLU A 23 -4.157 -14.405 -0.316 1.00 35.22 C ATOM 309 OE1 GLU A 23 -4.413 -15.374 -1.062 1.00 15.24 O ATOM 310 OE2 GLU A 23 -4.825 -13.350 -0.310 1.00 42.21 O ATOM 0 H GLU A 23 -0.925 -18.058 -0.375 1.00 75.34 H new ATOM 0 HA GLU A 23 -1.575 -15.352 -1.389 1.00 10.54 H new ATOM 0 HB2 GLU A 23 -3.066 -16.645 0.436 1.00 21.41 H new ATOM 0 HB3 GLU A 23 -1.809 -16.074 1.515 1.00 21.41 H new ATOM 0 HG2 GLU A 23 -3.314 -14.331 1.649 1.00 30.23 H new ATOM 0 HG3 GLU A 23 -2.249 -13.743 0.388 1.00 30.23 H new ATOM 317 N LYS A 24 0.870 -16.506 0.443 1.00 42.41 N ATOM 318 CA LYS A 24 2.205 -16.215 0.951 1.00 4.44 C ATOM 319 C LYS A 24 2.986 -15.350 -0.033 1.00 41.13 C ATOM 320 O LYS A 24 3.790 -14.508 0.367 1.00 1.23 O ATOM 321 CB LYS A 24 2.966 -17.515 1.219 1.00 62.21 C ATOM 322 CG LYS A 24 4.257 -17.316 1.995 1.00 35.32 C ATOM 323 CD LYS A 24 4.862 -18.644 2.421 1.00 54.45 C ATOM 324 CE LYS A 24 5.598 -18.521 3.746 1.00 61.33 C ATOM 325 NZ LYS A 24 5.619 -19.811 4.490 1.00 62.23 N ATOM 0 H LYS A 24 0.595 -17.485 0.517 1.00 42.41 H new ATOM 0 HA LYS A 24 2.098 -15.664 1.886 1.00 4.44 H new ATOM 0 HB2 LYS A 24 2.320 -18.196 1.773 1.00 62.21 H new ATOM 0 HB3 LYS A 24 3.194 -17.995 0.267 1.00 62.21 H new ATOM 0 HG2 LYS A 24 4.972 -16.770 1.380 1.00 35.32 H new ATOM 0 HG3 LYS A 24 4.062 -16.704 2.876 1.00 35.32 H new ATOM 0 HD2 LYS A 24 4.074 -19.392 2.509 1.00 54.45 H new ATOM 0 HD3 LYS A 24 5.550 -18.995 1.652 1.00 54.45 H new ATOM 0 HE2 LYS A 24 6.620 -18.190 3.564 1.00 61.33 H new ATOM 0 HE3 LYS A 24 5.119 -17.756 4.358 1.00 61.33 H new ATOM 0 HZ1 LYS A 24 6.130 -19.686 5.387 1.00 62.23 H new ATOM 0 HZ2 LYS A 24 4.644 -20.115 4.686 1.00 62.23 H new ATOM 0 HZ3 LYS A 24 6.098 -20.534 3.917 1.00 62.23 H new ATOM 339 N TYR A 25 2.743 -15.562 -1.322 1.00 21.43 N ATOM 340 CA TYR A 25 3.424 -14.803 -2.363 1.00 42.24 C ATOM 341 C TYR A 25 2.419 -14.094 -3.266 1.00 43.12 C ATOM 342 O TYR A 25 2.620 -13.987 -4.476 1.00 62.43 O ATOM 343 CB TYR A 25 4.314 -15.726 -3.198 1.00 11.32 C ATOM 344 CG TYR A 25 4.287 -17.167 -2.742 1.00 23.12 C ATOM 345 CD1 TYR A 25 5.305 -17.684 -1.950 1.00 23.41 C ATOM 346 CD2 TYR A 25 3.245 -18.012 -3.103 1.00 43.24 C ATOM 347 CE1 TYR A 25 5.286 -19.001 -1.531 1.00 53.14 C ATOM 348 CE2 TYR A 25 3.217 -19.329 -2.688 1.00 73.12 C ATOM 349 CZ TYR A 25 4.239 -19.819 -1.903 1.00 2.03 C ATOM 350 OH TYR A 25 4.215 -21.131 -1.488 1.00 41.03 O ATOM 0 H TYR A 25 2.079 -16.254 -1.670 1.00 21.43 H new ATOM 0 HA TYR A 25 4.046 -14.050 -1.880 1.00 42.24 H new ATOM 0 HB2 TYR A 25 3.997 -15.677 -4.240 1.00 11.32 H new ATOM 0 HB3 TYR A 25 5.340 -15.360 -3.159 1.00 11.32 H new ATOM 0 HD1 TYR A 25 6.125 -17.046 -1.657 1.00 23.41 H new ATOM 0 HD2 TYR A 25 2.443 -17.632 -3.719 1.00 43.24 H new ATOM 0 HE1 TYR A 25 6.086 -19.387 -0.916 1.00 53.14 H new ATOM 0 HE2 TYR A 25 2.399 -19.972 -2.977 1.00 73.12 H new ATOM 0 HH TYR A 25 3.410 -21.569 -1.835 1.00 41.03 H new ATOM 360 N LYS A 26 1.336 -13.610 -2.669 1.00 11.54 N ATOM 361 CA LYS A 26 0.298 -12.908 -3.415 1.00 64.45 C ATOM 362 C LYS A 26 -0.112 -11.624 -2.702 1.00 45.23 C ATOM 363 O LYS A 26 -0.447 -10.627 -3.343 1.00 22.33 O ATOM 364 CB LYS A 26 -0.922 -13.812 -3.603 1.00 55.23 C ATOM 365 CG LYS A 26 -1.858 -13.348 -4.706 1.00 72.33 C ATOM 366 CD LYS A 26 -2.963 -12.458 -4.163 1.00 32.13 C ATOM 367 CE LYS A 26 -4.168 -13.273 -3.719 1.00 72.41 C ATOM 368 NZ LYS A 26 -4.966 -13.759 -4.879 1.00 34.24 N ATOM 0 H LYS A 26 1.154 -13.691 -1.669 1.00 11.54 H new ATOM 0 HA LYS A 26 0.703 -12.645 -4.392 1.00 64.45 H new ATOM 0 HB2 LYS A 26 -0.583 -14.824 -3.827 1.00 55.23 H new ATOM 0 HB3 LYS A 26 -1.475 -13.861 -2.665 1.00 55.23 H new ATOM 0 HG2 LYS A 26 -1.290 -12.805 -5.461 1.00 72.33 H new ATOM 0 HG3 LYS A 26 -2.297 -14.215 -5.200 1.00 72.33 H new ATOM 0 HD2 LYS A 26 -2.584 -11.879 -3.321 1.00 32.13 H new ATOM 0 HD3 LYS A 26 -3.267 -11.745 -4.929 1.00 32.13 H new ATOM 0 HE2 LYS A 26 -3.833 -14.124 -3.127 1.00 72.41 H new ATOM 0 HE3 LYS A 26 -4.800 -12.664 -3.073 1.00 72.41 H new ATOM 0 HZ1 LYS A 26 -5.855 -14.177 -4.538 1.00 34.24 H new ATOM 0 HZ2 LYS A 26 -5.178 -12.962 -5.513 1.00 34.24 H new ATOM 0 HZ3 LYS A 26 -4.422 -14.478 -5.398 1.00 34.24 H new ATOM 382 N ARG A 27 -0.081 -11.654 -1.374 1.00 61.20 N ATOM 383 CA ARG A 27 -0.449 -10.492 -0.575 1.00 10.14 C ATOM 384 C ARG A 27 0.765 -9.606 -0.312 1.00 23.02 C ATOM 385 O ARG A 27 0.652 -8.383 -0.251 1.00 13.32 O ATOM 386 CB ARG A 27 -1.068 -10.935 0.753 1.00 44.53 C ATOM 387 CG ARG A 27 -0.232 -11.959 1.502 1.00 31.43 C ATOM 388 CD ARG A 27 -0.310 -11.749 3.006 1.00 32.24 C ATOM 389 NE ARG A 27 -1.684 -11.815 3.498 1.00 60.24 N ATOM 390 CZ ARG A 27 -2.000 -11.919 4.784 1.00 54.25 C ATOM 391 NH1 ARG A 27 -1.046 -11.967 5.703 1.00 71.53 N ATOM 392 NH2 ARG A 27 -3.274 -11.973 5.152 1.00 21.33 N ATOM 0 H ARG A 27 0.195 -12.471 -0.829 1.00 61.20 H new ATOM 0 HA ARG A 27 -1.184 -9.915 -1.136 1.00 10.14 H new ATOM 0 HB2 ARG A 27 -1.210 -10.060 1.388 1.00 44.53 H new ATOM 0 HB3 ARG A 27 -2.056 -11.354 0.562 1.00 44.53 H new ATOM 0 HG2 ARG A 27 -0.577 -12.963 1.255 1.00 31.43 H new ATOM 0 HG3 ARG A 27 0.806 -11.890 1.177 1.00 31.43 H new ATOM 0 HD2 ARG A 27 0.292 -12.506 3.509 1.00 32.24 H new ATOM 0 HD3 ARG A 27 0.119 -10.780 3.259 1.00 32.24 H new ATOM 0 HE ARG A 27 -2.442 -11.779 2.817 1.00 60.24 H new ATOM 0 HH11 ARG A 27 -0.066 -11.924 5.423 1.00 71.53 H new ATOM 0 HH12 ARG A 27 -1.292 -12.047 6.690 1.00 71.53 H new ATOM 0 HH21 ARG A 27 -4.010 -11.935 4.447 1.00 21.33 H new ATOM 0 HH22 ARG A 27 -3.517 -12.053 6.139 1.00 21.33 H new ATOM 406 N ASN A 28 1.927 -10.234 -0.157 1.00 14.53 N ATOM 407 CA ASN A 28 3.162 -9.502 0.101 1.00 70.43 C ATOM 408 C ASN A 28 4.046 -9.474 -1.142 1.00 42.23 C ATOM 409 O ASN A 28 4.787 -8.516 -1.369 1.00 75.32 O ATOM 410 CB ASN A 28 3.922 -10.138 1.266 1.00 20.24 C ATOM 411 CG ASN A 28 4.030 -11.645 1.133 1.00 33.01 C ATOM 412 OD1 ASN A 28 4.786 -12.154 0.305 1.00 11.45 O ATOM 413 ND2 ASN A 28 3.271 -12.367 1.950 1.00 40.22 N ATOM 0 H ASN A 28 2.039 -11.247 -0.206 1.00 14.53 H new ATOM 0 HA ASN A 28 2.900 -8.477 0.363 1.00 70.43 H new ATOM 0 HB2 ASN A 28 4.922 -9.708 1.321 1.00 20.24 H new ATOM 0 HB3 ASN A 28 3.418 -9.894 2.201 1.00 20.24 H new ATOM 0 HD21 ASN A 28 3.300 -13.386 1.906 1.00 40.22 H new ATOM 0 HD22 ASN A 28 2.659 -11.903 2.621 1.00 40.22 H new ATOM 420 N CYS A 29 3.963 -10.530 -1.945 1.00 4.51 N ATOM 421 CA CYS A 29 4.755 -10.627 -3.165 1.00 50.13 C ATOM 422 C CYS A 29 3.888 -10.383 -4.397 1.00 52.10 C ATOM 423 O CYS A 29 4.027 -11.065 -5.412 1.00 31.13 O ATOM 424 CB CYS A 29 5.418 -12.002 -3.259 1.00 63.35 C ATOM 425 SG CYS A 29 7.150 -11.956 -3.823 1.00 1.43 S ATOM 0 H CYS A 29 3.355 -11.331 -1.772 1.00 4.51 H new ATOM 0 HA CYS A 29 5.528 -9.860 -3.129 1.00 50.13 H new ATOM 0 HB2 CYS A 29 5.378 -12.480 -2.280 1.00 63.35 H new ATOM 0 HB3 CYS A 29 4.841 -12.626 -3.942 1.00 63.35 H new ATOM 430 N ALA A 30 2.993 -9.405 -4.300 1.00 1.04 N ATOM 431 CA ALA A 30 2.105 -9.069 -5.406 1.00 22.04 C ATOM 432 C ALA A 30 2.895 -8.810 -6.684 1.00 74.54 C ATOM 433 O ALA A 30 2.417 -9.086 -7.786 1.00 5.23 O ATOM 434 CB ALA A 30 1.257 -7.856 -5.052 1.00 64.01 C ATOM 0 H ALA A 30 2.864 -8.831 -3.466 1.00 1.04 H new ATOM 0 HA ALA A 30 1.447 -9.919 -5.583 1.00 22.04 H new ATOM 0 HB1 ALA A 30 0.599 -7.616 -5.887 1.00 64.01 H new ATOM 0 HB2 ALA A 30 0.657 -8.076 -4.169 1.00 64.01 H new ATOM 0 HB3 ALA A 30 1.907 -7.005 -4.846 1.00 64.01 H new ATOM 440 N ILE A 31 4.103 -8.280 -6.531 1.00 40.21 N ATOM 441 CA ILE A 31 4.958 -7.985 -7.674 1.00 51.32 C ATOM 442 C ILE A 31 5.375 -9.263 -8.393 1.00 73.24 C ATOM 443 O ILE A 31 5.606 -9.262 -9.603 1.00 10.20 O ATOM 444 CB ILE A 31 6.221 -7.213 -7.248 1.00 61.53 C ATOM 445 CG1 ILE A 31 5.837 -5.918 -6.531 1.00 55.33 C ATOM 446 CG2 ILE A 31 7.094 -6.917 -8.459 1.00 13.43 C ATOM 447 CD1 ILE A 31 4.902 -5.039 -7.332 1.00 53.52 C ATOM 0 H ILE A 31 4.512 -8.046 -5.627 1.00 40.21 H new ATOM 0 HA ILE A 31 4.374 -7.363 -8.353 1.00 51.32 H new ATOM 0 HB ILE A 31 6.792 -7.832 -6.556 1.00 61.53 H new ATOM 0 HG12 ILE A 31 5.365 -6.165 -5.580 1.00 55.33 H new ATOM 0 HG13 ILE A 31 6.743 -5.357 -6.301 1.00 55.33 H new ATOM 0 HG21 ILE A 31 7.983 -6.371 -8.142 1.00 13.43 H new ATOM 0 HG22 ILE A 31 7.392 -7.854 -8.930 1.00 13.43 H new ATOM 0 HG23 ILE A 31 6.533 -6.314 -9.173 1.00 13.43 H new ATOM 0 HD11 ILE A 31 4.672 -4.138 -6.763 1.00 53.52 H new ATOM 0 HD12 ILE A 31 5.379 -4.762 -8.272 1.00 53.52 H new ATOM 0 HD13 ILE A 31 3.980 -5.582 -7.539 1.00 53.52 H new ATOM 459 N THR A 32 5.467 -10.356 -7.641 1.00 44.43 N ATOM 460 CA THR A 32 5.855 -11.642 -8.206 1.00 45.22 C ATOM 461 C THR A 32 4.638 -12.416 -8.698 1.00 50.01 C ATOM 462 O THR A 32 4.726 -13.194 -9.649 1.00 5.41 O ATOM 463 CB THR A 32 6.615 -12.501 -7.178 1.00 12.04 C ATOM 464 OG1 THR A 32 7.849 -11.866 -6.824 1.00 55.31 O ATOM 465 CG2 THR A 32 6.894 -13.889 -7.733 1.00 64.23 C ATOM 0 H THR A 32 5.278 -10.376 -6.639 1.00 44.43 H new ATOM 0 HA THR A 32 6.513 -11.431 -9.049 1.00 45.22 H new ATOM 0 HB THR A 32 5.991 -12.601 -6.290 1.00 12.04 H new ATOM 0 HG1 THR A 32 7.881 -11.731 -5.854 1.00 55.31 H new ATOM 0 HG21 THR A 32 7.432 -14.477 -6.989 1.00 64.23 H new ATOM 0 HG22 THR A 32 5.951 -14.381 -7.973 1.00 64.23 H new ATOM 0 HG23 THR A 32 7.499 -13.805 -8.636 1.00 64.23 H new ATOM 473 N CYS A 33 3.501 -12.198 -8.046 1.00 30.32 N ATOM 474 CA CYS A 33 2.264 -12.875 -8.417 1.00 23.43 C ATOM 475 C CYS A 33 1.607 -12.191 -9.612 1.00 13.14 C ATOM 476 O CYS A 33 1.465 -12.785 -10.680 1.00 14.53 O ATOM 477 CB CYS A 33 1.296 -12.899 -7.232 1.00 62.12 C ATOM 478 SG CYS A 33 0.263 -14.397 -7.146 1.00 24.21 S ATOM 0 H CYS A 33 3.411 -11.557 -7.257 1.00 30.32 H new ATOM 0 HA CYS A 33 2.509 -13.899 -8.697 1.00 23.43 H new ATOM 0 HB2 CYS A 33 1.867 -12.811 -6.308 1.00 62.12 H new ATOM 0 HB3 CYS A 33 0.647 -12.026 -7.289 1.00 62.12 H new ATOM 483 N GLY A 34 1.207 -10.937 -9.422 1.00 44.24 N ATOM 484 CA GLY A 34 0.570 -10.192 -10.492 1.00 50.23 C ATOM 485 C GLY A 34 -0.824 -9.726 -10.123 1.00 55.24 C ATOM 486 O GLY A 34 -1.705 -9.644 -10.979 1.00 13.01 O ATOM 0 H GLY A 34 1.313 -10.424 -8.547 1.00 44.24 H new ATOM 0 HA2 GLY A 34 1.184 -9.327 -10.744 1.00 50.23 H new ATOM 0 HA3 GLY A 34 0.517 -10.816 -11.384 1.00 50.23 H new ATOM 490 N ALA A 35 -1.026 -9.421 -8.846 1.00 33.23 N ATOM 491 CA ALA A 35 -2.323 -8.961 -8.366 1.00 13.03 C ATOM 492 C ALA A 35 -2.361 -7.440 -8.257 1.00 64.35 C ATOM 493 O ALA A 35 -3.329 -6.802 -8.671 1.00 0.22 O ATOM 494 CB ALA A 35 -2.644 -9.596 -7.021 1.00 1.24 C ATOM 0 H ALA A 35 -0.308 -9.484 -8.125 1.00 33.23 H new ATOM 0 HA ALA A 35 -3.079 -9.266 -9.090 1.00 13.03 H new ATOM 0 HB1 ALA A 35 -3.615 -9.243 -6.675 1.00 1.24 H new ATOM 0 HB2 ALA A 35 -2.668 -10.681 -7.127 1.00 1.24 H new ATOM 0 HB3 ALA A 35 -1.878 -9.320 -6.296 1.00 1.24 H new ATOM 500 N CYS A 36 -1.301 -6.865 -7.699 1.00 21.53 N ATOM 501 CA CYS A 36 -1.212 -5.420 -7.535 1.00 13.44 C ATOM 502 C CYS A 36 -0.826 -4.746 -8.848 1.00 54.32 C ATOM 503 O CYS A 36 0.354 -4.656 -9.188 1.00 34.43 O ATOM 504 CB CYS A 36 -0.191 -5.070 -6.450 1.00 53.01 C ATOM 505 SG CYS A 36 0.099 -3.283 -6.251 1.00 11.44 S ATOM 0 H CYS A 36 -0.491 -7.379 -7.353 1.00 21.53 H new ATOM 0 HA CYS A 36 -2.193 -5.053 -7.233 1.00 13.44 H new ATOM 0 HB2 CYS A 36 -0.532 -5.480 -5.499 1.00 53.01 H new ATOM 0 HB3 CYS A 36 0.755 -5.557 -6.686 1.00 53.01 H new TER 510 CYS A 36