USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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+ -146:sc= -0.29 (180deg=-1.65) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc=8.53e-05 USER MOD Single : A 12 GLN : amide:sc= -0.026 X(o=-0.026,f=-0.026) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0459 X(o=-0.046,f=-0.19) USER MOD Single : A 21 TYR OH : rot 180:sc= 0.00363 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.637 0.062 -1.400 1.00 42.44 N ATOM 2 CA CYS A 1 0.679 0.046 -2.027 1.00 43.13 C ATOM 3 C CYS A 1 0.694 0.912 -3.284 1.00 31.11 C ATOM 4 O CYS A 1 0.715 0.415 -4.410 1.00 64.11 O ATOM 5 CB CYS A 1 1.083 -1.388 -2.378 1.00 14.52 C ATOM 6 SG CYS A 1 1.852 -2.301 -1.002 1.00 50.21 S ATOM 0 H1 CYS A 1 -0.530 0.003 -0.367 1.00 42.44 H new ATOM 0 H2 CYS A 1 -1.129 0.945 -1.647 1.00 42.44 H new ATOM 0 H3 CYS A 1 -1.192 -0.750 -1.738 1.00 42.44 H new ATOM 0 HA CYS A 1 1.397 0.455 -1.316 1.00 43.13 H new ATOM 0 HB2 CYS A 1 0.199 -1.932 -2.712 1.00 14.52 H new ATOM 0 HB3 CYS A 1 1.778 -1.363 -3.217 1.00 14.52 H new ATOM 11 N PRO A 2 0.682 2.239 -3.088 1.00 64.21 N ATOM 12 CA PRO A 2 0.695 3.202 -4.193 1.00 51.01 C ATOM 13 C PRO A 2 2.031 3.223 -4.928 1.00 55.54 C ATOM 14 O PRO A 2 2.080 3.445 -6.138 1.00 63.34 O ATOM 15 CB PRO A 2 0.446 4.543 -3.498 1.00 33.33 C ATOM 16 CG PRO A 2 0.931 4.342 -2.103 1.00 55.14 C ATOM 17 CD PRO A 2 0.657 2.901 -1.773 1.00 72.11 C ATOM 0 HA PRO A 2 -0.045 2.958 -4.955 1.00 51.01 H new ATOM 0 HB2 PRO A 2 0.985 5.351 -3.992 1.00 33.33 H new ATOM 0 HB3 PRO A 2 -0.611 4.808 -3.515 1.00 33.33 H new ATOM 0 HG2 PRO A 2 1.995 4.565 -2.024 1.00 55.14 H new ATOM 0 HG3 PRO A 2 0.414 5.006 -1.411 1.00 55.14 H new ATOM 0 HD2 PRO A 2 1.413 2.492 -1.103 1.00 72.11 H new ATOM 0 HD3 PRO A 2 -0.307 2.778 -1.280 1.00 72.11 H new ATOM 25 N ASP A 3 3.111 2.992 -4.190 1.00 75.03 N ATOM 26 CA ASP A 3 4.447 2.983 -4.773 1.00 43.21 C ATOM 27 C ASP A 3 4.507 2.056 -5.983 1.00 33.32 C ATOM 28 O ASP A 3 3.665 1.176 -6.163 1.00 32.41 O ATOM 29 CB ASP A 3 5.479 2.549 -3.730 1.00 75.45 C ATOM 30 CG ASP A 3 6.025 3.717 -2.934 1.00 52.43 C ATOM 31 OD1 ASP A 3 7.139 3.592 -2.384 1.00 63.05 O ATOM 32 OD2 ASP A 3 5.338 4.758 -2.862 1.00 23.34 O ATOM 0 H ASP A 3 3.087 2.809 -3.187 1.00 75.03 H new ATOM 0 HA ASP A 3 4.679 3.996 -5.103 1.00 43.21 H new ATOM 0 HB2 ASP A 3 5.023 1.831 -3.049 1.00 75.45 H new ATOM 0 HB3 ASP A 3 6.302 2.037 -4.229 1.00 75.45 H new ATOM 37 N PRO A 4 5.524 2.256 -6.833 1.00 43.33 N ATOM 38 CA PRO A 4 5.718 1.448 -8.041 1.00 54.20 C ATOM 39 C PRO A 4 6.139 0.018 -7.720 1.00 52.24 C ATOM 40 O PRO A 4 5.784 -0.919 -8.435 1.00 71.32 O ATOM 41 CB PRO A 4 6.837 2.182 -8.783 1.00 64.22 C ATOM 42 CG PRO A 4 7.585 2.908 -7.719 1.00 21.24 C ATOM 43 CD PRO A 4 6.565 3.287 -6.681 1.00 71.01 C ATOM 0 HA PRO A 4 4.799 1.350 -8.618 1.00 54.20 H new ATOM 0 HB2 PRO A 4 7.483 1.484 -9.315 1.00 64.22 H new ATOM 0 HB3 PRO A 4 6.434 2.872 -9.525 1.00 64.22 H new ATOM 0 HG2 PRO A 4 8.363 2.277 -7.289 1.00 21.24 H new ATOM 0 HG3 PRO A 4 8.078 3.792 -8.123 1.00 21.24 H new ATOM 0 HD2 PRO A 4 6.992 3.282 -5.678 1.00 71.01 H new ATOM 0 HD3 PRO A 4 6.168 4.287 -6.854 1.00 71.01 H new ATOM 51 N VAL A 5 6.897 -0.143 -6.641 1.00 5.42 N ATOM 52 CA VAL A 5 7.366 -1.459 -6.225 1.00 32.14 C ATOM 53 C VAL A 5 6.200 -2.425 -6.043 1.00 43.10 C ATOM 54 O VAL A 5 5.292 -2.176 -5.250 1.00 52.11 O ATOM 55 CB VAL A 5 8.163 -1.381 -4.909 1.00 63.12 C ATOM 56 CG1 VAL A 5 9.483 -0.656 -5.127 1.00 15.24 C ATOM 57 CG2 VAL A 5 7.341 -0.697 -3.828 1.00 10.31 C ATOM 0 H VAL A 5 7.200 0.622 -6.038 1.00 5.42 H new ATOM 0 HA VAL A 5 8.020 -1.827 -7.016 1.00 32.14 H new ATOM 0 HB VAL A 5 8.384 -2.395 -4.577 1.00 63.12 H new ATOM 0 HG11 VAL A 5 10.033 -0.610 -4.187 1.00 15.24 H new ATOM 0 HG12 VAL A 5 10.075 -1.193 -5.868 1.00 15.24 H new ATOM 0 HG13 VAL A 5 9.288 0.356 -5.483 1.00 15.24 H new ATOM 0 HG21 VAL A 5 7.920 -0.651 -2.905 1.00 10.31 H new ATOM 0 HG22 VAL A 5 7.087 0.314 -4.148 1.00 10.31 H new ATOM 0 HG23 VAL A 5 6.426 -1.263 -3.654 1.00 10.31 H new ATOM 67 N TYR A 6 6.233 -3.528 -6.782 1.00 53.03 N ATOM 68 CA TYR A 6 5.178 -4.531 -6.705 1.00 32.44 C ATOM 69 C TYR A 6 5.683 -5.802 -6.027 1.00 11.40 C ATOM 70 O TYR A 6 6.666 -6.403 -6.461 1.00 2.13 O ATOM 71 CB TYR A 6 4.654 -4.860 -8.104 1.00 33.25 C ATOM 72 CG TYR A 6 3.861 -3.737 -8.732 1.00 74.15 C ATOM 73 CD1 TYR A 6 2.826 -3.119 -8.040 1.00 45.55 C ATOM 74 CD2 TYR A 6 4.144 -3.295 -10.019 1.00 23.13 C ATOM 75 CE1 TYR A 6 2.099 -2.092 -8.611 1.00 75.42 C ATOM 76 CE2 TYR A 6 3.423 -2.269 -10.597 1.00 13.33 C ATOM 77 CZ TYR A 6 2.401 -1.671 -9.889 1.00 52.22 C ATOM 78 OH TYR A 6 1.679 -0.649 -10.462 1.00 74.01 O ATOM 0 H TYR A 6 6.979 -3.750 -7.441 1.00 53.03 H new ATOM 0 HA TYR A 6 4.364 -4.120 -6.107 1.00 32.44 H new ATOM 0 HB2 TYR A 6 5.497 -5.104 -8.751 1.00 33.25 H new ATOM 0 HB3 TYR A 6 4.027 -5.750 -8.048 1.00 33.25 H new ATOM 0 HD1 TYR A 6 2.586 -3.447 -7.039 1.00 45.55 H new ATOM 0 HD2 TYR A 6 4.942 -3.762 -10.577 1.00 23.13 H new ATOM 0 HE1 TYR A 6 1.299 -1.622 -8.059 1.00 75.42 H new ATOM 0 HE2 TYR A 6 3.658 -1.937 -11.597 1.00 13.33 H new ATOM 0 HH TYR A 6 2.019 -0.474 -11.364 1.00 74.01 H new ATOM 88 N THR A 7 5.002 -6.206 -4.959 1.00 51.21 N ATOM 89 CA THR A 7 5.380 -7.403 -4.220 1.00 31.52 C ATOM 90 C THR A 7 4.487 -8.583 -4.590 1.00 3.54 C ATOM 91 O THR A 7 4.951 -9.719 -4.688 1.00 4.10 O ATOM 92 CB THR A 7 5.302 -7.173 -2.699 1.00 2.32 C ATOM 93 OG1 THR A 7 4.048 -6.572 -2.358 1.00 32.12 O ATOM 94 CG2 THR A 7 6.442 -6.282 -2.228 1.00 14.43 C ATOM 0 H THR A 7 4.185 -5.721 -4.587 1.00 51.21 H new ATOM 0 HA THR A 7 6.410 -7.630 -4.493 1.00 31.52 H new ATOM 0 HB THR A 7 5.388 -8.140 -2.202 1.00 2.32 H new ATOM 0 HG1 THR A 7 4.006 -6.431 -1.389 1.00 32.12 H new ATOM 0 HG21 THR A 7 6.366 -6.133 -1.151 1.00 14.43 H new ATOM 0 HG22 THR A 7 7.395 -6.756 -2.463 1.00 14.43 H new ATOM 0 HG23 THR A 7 6.382 -5.318 -2.732 1.00 14.43 H new ATOM 102 N CYS A 8 3.204 -8.306 -4.795 1.00 10.35 N ATOM 103 CA CYS A 8 2.245 -9.343 -5.154 1.00 62.42 C ATOM 104 C CYS A 8 1.587 -9.034 -6.496 1.00 30.42 C ATOM 105 O CYS A 8 1.818 -7.978 -7.084 1.00 2.44 O ATOM 106 CB CYS A 8 1.176 -9.478 -4.068 1.00 41.21 C ATOM 107 SG CYS A 8 1.726 -10.393 -2.592 1.00 63.34 S ATOM 0 H CYS A 8 2.804 -7.371 -4.718 1.00 10.35 H new ATOM 0 HA CYS A 8 2.784 -10.286 -5.242 1.00 62.42 H new ATOM 0 HB2 CYS A 8 0.853 -8.482 -3.765 1.00 41.21 H new ATOM 0 HB3 CYS A 8 0.306 -9.980 -4.490 1.00 41.21 H new ATOM 112 N ARG A 9 0.766 -9.964 -6.974 1.00 0.22 N ATOM 113 CA ARG A 9 0.075 -9.792 -8.246 1.00 11.41 C ATOM 114 C ARG A 9 -0.882 -8.605 -8.188 1.00 52.33 C ATOM 115 O ARG A 9 -1.298 -8.162 -7.117 1.00 63.12 O ATOM 116 CB ARG A 9 -0.694 -11.063 -8.609 1.00 61.31 C ATOM 117 CG ARG A 9 0.168 -12.130 -9.264 1.00 41.15 C ATOM 118 CD ARG A 9 0.245 -11.936 -10.771 1.00 2.02 C ATOM 119 NE ARG A 9 0.636 -13.162 -11.461 1.00 73.13 N ATOM 120 CZ ARG A 9 -0.210 -14.145 -11.748 1.00 72.32 C ATOM 121 NH1 ARG A 9 -1.487 -14.046 -11.406 1.00 74.33 N ATOM 122 NH2 ARG A 9 0.221 -15.230 -12.379 1.00 31.21 N ATOM 0 H ARG A 9 0.563 -10.844 -6.499 1.00 0.22 H new ATOM 0 HA ARG A 9 0.823 -9.597 -9.014 1.00 11.41 H new ATOM 0 HB2 ARG A 9 -1.144 -11.475 -7.706 1.00 61.31 H new ATOM 0 HB3 ARG A 9 -1.511 -10.804 -9.283 1.00 61.31 H new ATOM 0 HG2 ARG A 9 1.172 -12.099 -8.840 1.00 41.15 H new ATOM 0 HG3 ARG A 9 -0.241 -13.116 -9.043 1.00 41.15 H new ATOM 0 HD2 ARG A 9 -0.724 -11.603 -11.144 1.00 2.02 H new ATOM 0 HD3 ARG A 9 0.962 -11.147 -10.999 1.00 2.02 H new ATOM 0 HE ARG A 9 1.612 -13.269 -11.738 1.00 73.13 H new ATOM 0 HH11 ARG A 9 -1.822 -13.213 -10.921 1.00 74.33 H new ATOM 0 HH12 ARG A 9 -2.134 -14.802 -11.628 1.00 74.33 H new ATOM 0 HH21 ARG A 9 1.203 -15.310 -12.644 1.00 31.21 H new ATOM 0 HH22 ARG A 9 -0.429 -15.984 -12.599 1.00 31.21 H new ATOM 136 N PRO A 10 -1.241 -8.076 -9.368 1.00 1.34 N ATOM 137 CA PRO A 10 -2.153 -6.933 -9.478 1.00 62.32 C ATOM 138 C PRO A 10 -3.584 -7.294 -9.094 1.00 24.30 C ATOM 139 O PRO A 10 -3.922 -8.469 -8.955 1.00 42.03 O ATOM 140 CB PRO A 10 -2.075 -6.560 -10.961 1.00 12.34 C ATOM 141 CG PRO A 10 -1.675 -7.819 -11.648 1.00 71.22 C ATOM 142 CD PRO A 10 -0.784 -8.552 -10.684 1.00 32.51 C ATOM 0 HA PRO A 10 -1.874 -6.122 -8.805 1.00 62.32 H new ATOM 0 HB2 PRO A 10 -3.034 -6.196 -11.329 1.00 12.34 H new ATOM 0 HB3 PRO A 10 -1.347 -5.767 -11.132 1.00 12.34 H new ATOM 0 HG2 PRO A 10 -2.549 -8.418 -11.904 1.00 71.22 H new ATOM 0 HG3 PRO A 10 -1.150 -7.606 -12.579 1.00 71.22 H new ATOM 0 HD2 PRO A 10 -0.891 -9.632 -10.780 1.00 32.51 H new ATOM 0 HD3 PRO A 10 0.268 -8.320 -10.852 1.00 32.51 H new ATOM 150 N GLY A 11 -4.421 -6.276 -8.924 1.00 1.55 N ATOM 151 CA GLY A 11 -5.806 -6.507 -8.557 1.00 60.02 C ATOM 152 C GLY A 11 -5.998 -6.623 -7.058 1.00 44.40 C ATOM 153 O GLY A 11 -6.850 -5.948 -6.482 1.00 13.13 O ATOM 0 H GLY A 11 -4.165 -5.295 -9.034 1.00 1.55 H new ATOM 0 HA2 GLY A 11 -6.420 -5.690 -8.936 1.00 60.02 H new ATOM 0 HA3 GLY A 11 -6.158 -7.420 -9.037 1.00 60.02 H new ATOM 157 N GLN A 12 -5.204 -7.481 -6.426 1.00 2.00 N ATOM 158 CA GLN A 12 -5.293 -7.684 -4.985 1.00 4.12 C ATOM 159 C GLN A 12 -4.912 -6.413 -4.232 1.00 35.33 C ATOM 160 O GLN A 12 -4.032 -5.665 -4.658 1.00 53.04 O ATOM 161 CB GLN A 12 -4.385 -8.837 -4.554 1.00 24.11 C ATOM 162 CG GLN A 12 -4.892 -9.588 -3.334 1.00 14.15 C ATOM 163 CD GLN A 12 -6.057 -10.504 -3.655 1.00 2.04 C ATOM 164 OE1 GLN A 12 -7.196 -10.238 -3.269 1.00 25.11 O ATOM 165 NE2 GLN A 12 -5.777 -11.591 -4.365 1.00 12.34 N ATOM 0 H GLN A 12 -4.492 -8.046 -6.889 1.00 2.00 H new ATOM 0 HA GLN A 12 -6.326 -7.934 -4.742 1.00 4.12 H new ATOM 0 HB2 GLN A 12 -4.282 -9.536 -5.384 1.00 24.11 H new ATOM 0 HB3 GLN A 12 -3.390 -8.445 -4.341 1.00 24.11 H new ATOM 0 HG2 GLN A 12 -4.078 -10.176 -2.910 1.00 14.15 H new ATOM 0 HG3 GLN A 12 -5.198 -8.871 -2.572 1.00 14.15 H new ATOM 0 HE21 GLN A 12 -4.819 -11.772 -4.664 1.00 12.34 H new ATOM 0 HE22 GLN A 12 -6.520 -12.245 -4.611 1.00 12.34 H new ATOM 174 N THR A 13 -5.582 -6.174 -3.108 1.00 71.23 N ATOM 175 CA THR A 13 -5.316 -4.994 -2.296 1.00 41.44 C ATOM 176 C THR A 13 -4.115 -5.213 -1.384 1.00 22.22 C ATOM 177 O THR A 13 -3.895 -6.317 -0.884 1.00 14.00 O ATOM 178 CB THR A 13 -6.537 -4.616 -1.437 1.00 11.12 C ATOM 179 OG1 THR A 13 -6.313 -3.356 -0.794 1.00 21.21 O ATOM 180 CG2 THR A 13 -6.812 -5.684 -0.389 1.00 54.21 C ATOM 0 H THR A 13 -6.313 -6.783 -2.740 1.00 71.23 H new ATOM 0 HA THR A 13 -5.100 -4.178 -2.986 1.00 41.44 H new ATOM 0 HB THR A 13 -7.405 -4.540 -2.092 1.00 11.12 H new ATOM 0 HG1 THR A 13 -7.095 -3.122 -0.251 1.00 21.21 H new ATOM 0 HG21 THR A 13 -7.679 -5.395 0.206 1.00 54.21 H new ATOM 0 HG22 THR A 13 -7.011 -6.635 -0.882 1.00 54.21 H new ATOM 0 HG23 THR A 13 -5.944 -5.787 0.262 1.00 54.21 H new ATOM 188 N CYS A 14 -3.339 -4.156 -1.169 1.00 53.44 N ATOM 189 CA CYS A 14 -2.160 -4.232 -0.316 1.00 63.22 C ATOM 190 C CYS A 14 -2.520 -3.942 1.138 1.00 73.11 C ATOM 191 O CYS A 14 -2.982 -2.850 1.469 1.00 41.53 O ATOM 192 CB CYS A 14 -1.093 -3.245 -0.795 1.00 72.33 C ATOM 193 SG CYS A 14 0.616 -3.776 -0.458 1.00 24.33 S ATOM 0 H CYS A 14 -3.506 -3.235 -1.575 1.00 53.44 H new ATOM 0 HA CYS A 14 -1.763 -5.245 -0.378 1.00 63.22 H new ATOM 0 HB2 CYS A 14 -1.210 -3.093 -1.868 1.00 72.33 H new ATOM 0 HB3 CYS A 14 -1.264 -2.281 -0.316 1.00 72.33 H new ATOM 198 N CYS A 15 -2.306 -4.928 2.003 1.00 72.03 N ATOM 199 CA CYS A 15 -2.608 -4.781 3.421 1.00 10.43 C ATOM 200 C CYS A 15 -1.347 -4.450 4.214 1.00 22.43 C ATOM 201 O CYS A 15 -0.278 -5.007 3.961 1.00 52.44 O ATOM 202 CB CYS A 15 -3.244 -6.061 3.965 1.00 75.55 C ATOM 203 SG CYS A 15 -2.211 -7.548 3.763 1.00 34.32 S ATOM 0 H CYS A 15 -1.924 -5.838 1.746 1.00 72.03 H new ATOM 0 HA CYS A 15 -3.314 -3.958 3.533 1.00 10.43 H new ATOM 0 HB2 CYS A 15 -3.462 -5.924 5.024 1.00 75.55 H new ATOM 0 HB3 CYS A 15 -4.197 -6.223 3.462 1.00 75.55 H new ATOM 208 N ARG A 16 -1.480 -3.542 5.175 1.00 23.03 N ATOM 209 CA ARG A 16 -0.351 -3.137 6.005 1.00 54.21 C ATOM 210 C ARG A 16 -0.391 -3.840 7.358 1.00 35.14 C ATOM 211 O ARG A 16 -0.026 -3.262 8.381 1.00 10.10 O ATOM 212 CB ARG A 16 -0.357 -1.620 6.206 1.00 73.32 C ATOM 213 CG ARG A 16 0.974 -1.064 6.682 1.00 3.25 C ATOM 214 CD ARG A 16 0.802 0.283 7.367 1.00 43.32 C ATOM 215 NE ARG A 16 1.823 0.514 8.385 1.00 1.14 N ATOM 216 CZ ARG A 16 3.096 0.772 8.105 1.00 32.23 C ATOM 217 NH1 ARG A 16 3.502 0.832 6.844 1.00 35.35 N ATOM 218 NH2 ARG A 16 3.965 0.971 9.088 1.00 64.35 N ATOM 0 H ARG A 16 -2.358 -3.073 5.398 1.00 23.03 H new ATOM 0 HA ARG A 16 0.567 -3.425 5.492 1.00 54.21 H new ATOM 0 HB2 ARG A 16 -0.627 -1.139 5.266 1.00 73.32 H new ATOM 0 HB3 ARG A 16 -1.129 -1.361 6.930 1.00 73.32 H new ATOM 0 HG2 ARG A 16 1.438 -1.768 7.373 1.00 3.25 H new ATOM 0 HG3 ARG A 16 1.650 -0.958 5.833 1.00 3.25 H new ATOM 0 HD2 ARG A 16 0.847 1.077 6.622 1.00 43.32 H new ATOM 0 HD3 ARG A 16 -0.185 0.333 7.826 1.00 43.32 H new ATOM 0 HE ARG A 16 1.544 0.475 9.365 1.00 1.14 H new ATOM 0 HH11 ARG A 16 2.836 0.680 6.086 1.00 35.35 H new ATOM 0 HH12 ARG A 16 4.480 1.030 6.632 1.00 35.35 H new ATOM 0 HH21 ARG A 16 3.656 0.926 10.059 1.00 64.35 H new ATOM 0 HH22 ARG A 16 4.942 1.169 8.873 1.00 64.35 H new ATOM 232 N GLY A 17 -0.839 -5.092 7.356 1.00 31.22 N ATOM 233 CA GLY A 17 -0.920 -5.853 8.589 1.00 25.51 C ATOM 234 C GLY A 17 0.447 -6.187 9.155 1.00 73.14 C ATOM 235 O GLY A 17 0.944 -5.497 10.045 1.00 12.53 O ATOM 0 H GLY A 17 -1.147 -5.593 6.522 1.00 31.22 H new ATOM 0 HA2 GLY A 17 -1.486 -5.285 9.327 1.00 25.51 H new ATOM 0 HA3 GLY A 17 -1.470 -6.776 8.407 1.00 25.51 H new ATOM 239 N LEU A 18 1.055 -7.249 8.639 1.00 64.23 N ATOM 240 CA LEU A 18 2.373 -7.675 9.099 1.00 54.20 C ATOM 241 C LEU A 18 3.362 -6.514 9.068 1.00 15.12 C ATOM 242 O LEU A 18 3.109 -5.486 8.439 1.00 51.20 O ATOM 243 CB LEU A 18 2.891 -8.824 8.232 1.00 34.05 C ATOM 244 CG LEU A 18 1.994 -10.060 8.150 1.00 12.24 C ATOM 245 CD1 LEU A 18 2.624 -11.119 7.259 1.00 0.50 C ATOM 246 CD2 LEU A 18 1.728 -10.619 9.540 1.00 24.35 C ATOM 0 H LEU A 18 0.657 -7.831 7.902 1.00 64.23 H new ATOM 0 HA LEU A 18 2.277 -8.020 10.129 1.00 54.20 H new ATOM 0 HB2 LEU A 18 3.050 -8.447 7.222 1.00 34.05 H new ATOM 0 HB3 LEU A 18 3.865 -9.131 8.614 1.00 34.05 H new ATOM 0 HG LEU A 18 1.041 -9.765 7.710 1.00 12.24 H new ATOM 0 HD11 LEU A 18 1.971 -11.991 7.213 1.00 0.50 H new ATOM 0 HD12 LEU A 18 2.762 -10.715 6.256 1.00 0.50 H new ATOM 0 HD13 LEU A 18 3.591 -11.411 7.669 1.00 0.50 H new ATOM 0 HD21 LEU A 18 1.088 -11.498 9.462 1.00 24.35 H new ATOM 0 HD22 LEU A 18 2.673 -10.898 10.007 1.00 24.35 H new ATOM 0 HD23 LEU A 18 1.232 -9.862 10.148 1.00 24.35 H new ATOM 258 N HIS A 19 4.490 -6.686 9.750 1.00 14.21 N ATOM 259 CA HIS A 19 5.519 -5.653 9.798 1.00 34.25 C ATOM 260 C HIS A 19 5.884 -5.184 8.393 1.00 12.24 C ATOM 261 O HIS A 19 6.171 -4.007 8.176 1.00 31.42 O ATOM 262 CB HIS A 19 6.764 -6.178 10.513 1.00 2.14 C ATOM 263 CG HIS A 19 6.649 -6.163 12.007 1.00 53.14 C ATOM 264 ND1 HIS A 19 6.208 -5.066 12.716 1.00 1.14 N ATOM 265 CD2 HIS A 19 6.918 -7.120 12.925 1.00 72.10 C ATOM 266 CE1 HIS A 19 6.213 -5.348 14.007 1.00 71.31 C ATOM 267 NE2 HIS A 19 6.639 -6.589 14.160 1.00 20.13 N ATOM 0 H HIS A 19 4.715 -7.530 10.277 1.00 14.21 H new ATOM 0 HA HIS A 19 5.121 -4.803 10.353 1.00 34.25 H new ATOM 0 HB2 HIS A 19 6.960 -7.198 10.182 1.00 2.14 H new ATOM 0 HB3 HIS A 19 7.623 -5.577 10.217 1.00 2.14 H new ATOM 0 HD2 HIS A 19 7.284 -8.116 12.724 1.00 72.10 H new ATOM 0 HE1 HIS A 19 5.919 -4.678 14.801 1.00 71.31 H new ATOM 0 HE2 HIS A 19 6.744 -7.074 15.051 1.00 20.13 H new ATOM 275 N GLY A 20 5.871 -6.113 7.442 1.00 4.12 N ATOM 276 CA GLY A 20 6.204 -5.775 6.071 1.00 51.33 C ATOM 277 C GLY A 20 4.983 -5.727 5.173 1.00 3.52 C ATOM 278 O GLY A 20 4.078 -6.552 5.300 1.00 42.44 O ATOM 0 H GLY A 20 5.636 -7.093 7.597 1.00 4.12 H new ATOM 0 HA2 GLY A 20 6.705 -4.807 6.050 1.00 51.33 H new ATOM 0 HA3 GLY A 20 6.910 -6.508 5.680 1.00 51.33 H new ATOM 282 N TYR A 21 4.957 -4.757 4.265 1.00 34.23 N ATOM 283 CA TYR A 21 3.836 -4.602 3.346 1.00 52.02 C ATOM 284 C TYR A 21 3.533 -5.914 2.629 1.00 21.53 C ATOM 285 O TYR A 21 4.408 -6.508 2.001 1.00 43.04 O ATOM 286 CB TYR A 21 4.137 -3.507 2.322 1.00 41.44 C ATOM 287 CG TYR A 21 3.694 -2.129 2.760 1.00 21.11 C ATOM 288 CD1 TYR A 21 4.625 -1.140 3.056 1.00 75.24 C ATOM 289 CD2 TYR A 21 2.346 -1.817 2.880 1.00 13.41 C ATOM 290 CE1 TYR A 21 4.225 0.120 3.457 1.00 34.33 C ATOM 291 CE2 TYR A 21 1.937 -0.559 3.280 1.00 73.23 C ATOM 292 CZ TYR A 21 2.880 0.405 3.567 1.00 13.44 C ATOM 293 OH TYR A 21 2.476 1.659 3.967 1.00 23.11 O ATOM 0 H TYR A 21 5.699 -4.067 4.146 1.00 34.23 H new ATOM 0 HA TYR A 21 2.960 -4.316 3.928 1.00 52.02 H new ATOM 0 HB2 TYR A 21 5.209 -3.489 2.126 1.00 41.44 H new ATOM 0 HB3 TYR A 21 3.645 -3.756 1.382 1.00 41.44 H new ATOM 0 HD1 TYR A 21 5.679 -1.360 2.971 1.00 75.24 H new ATOM 0 HD2 TYR A 21 1.605 -2.570 2.657 1.00 13.41 H new ATOM 0 HE1 TYR A 21 4.961 0.877 3.683 1.00 34.33 H new ATOM 0 HE2 TYR A 21 0.885 -0.332 3.367 1.00 73.23 H new ATOM 0 HH TYR A 21 1.497 1.695 3.992 1.00 23.11 H new ATOM 303 N GLY A 22 2.285 -6.362 2.729 1.00 12.32 N ATOM 304 CA GLY A 22 1.887 -7.600 2.086 1.00 31.21 C ATOM 305 C GLY A 22 0.570 -7.472 1.346 1.00 21.31 C ATOM 306 O GLY A 22 -0.083 -6.430 1.401 1.00 44.43 O ATOM 0 H GLY A 22 1.543 -5.889 3.244 1.00 12.32 H new ATOM 0 HA2 GLY A 22 2.664 -7.909 1.387 1.00 31.21 H new ATOM 0 HA3 GLY A 22 1.803 -8.385 2.837 1.00 31.21 H new ATOM 310 N CYS A 23 0.179 -8.535 0.651 1.00 55.44 N ATOM 311 CA CYS A 23 -1.068 -8.537 -0.106 1.00 23.11 C ATOM 312 C CYS A 23 -2.124 -9.392 0.589 1.00 40.23 C ATOM 313 O CYS A 23 -1.853 -10.520 1.001 1.00 1.00 O ATOM 314 CB CYS A 23 -0.827 -9.057 -1.524 1.00 63.43 C ATOM 315 SG CYS A 23 -0.076 -10.716 -1.590 1.00 45.33 S ATOM 0 H CYS A 23 0.707 -9.406 0.596 1.00 55.44 H new ATOM 0 HA CYS A 23 -1.434 -7.512 -0.160 1.00 23.11 H new ATOM 0 HB2 CYS A 23 -1.777 -9.078 -2.058 1.00 63.43 H new ATOM 0 HB3 CYS A 23 -0.180 -8.356 -2.052 1.00 63.43 H new ATOM 320 N CYS A 24 -3.329 -8.847 0.714 1.00 12.55 N ATOM 321 CA CYS A 24 -4.427 -9.557 1.359 1.00 71.13 C ATOM 322 C CYS A 24 -5.649 -9.614 0.446 1.00 45.53 C ATOM 323 O CYS A 24 -6.566 -10.403 0.669 1.00 14.01 O ATOM 324 CB CYS A 24 -4.795 -8.880 2.680 1.00 13.50 C ATOM 325 SG CYS A 24 -3.532 -9.052 3.981 1.00 33.24 S ATOM 0 H CYS A 24 -3.570 -7.915 0.377 1.00 12.55 H new ATOM 0 HA CYS A 24 -4.098 -10.576 1.561 1.00 71.13 H new ATOM 0 HB2 CYS A 24 -4.970 -7.820 2.496 1.00 13.50 H new ATOM 0 HB3 CYS A 24 -5.734 -9.300 3.042 1.00 13.50 H new