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+ -102:sc= 0.84 (180deg=-1.81!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.174 X(o=-0.17,f=-0.34) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.329 0.000 0.000 1.00 12.00 N ATOM 2 CA CYS A 1 2.094 0.000 -1.241 1.00 20.31 C ATOM 3 C CYS A 1 1.796 1.250 -2.064 1.00 24.12 C ATOM 4 O CYS A 1 1.188 1.190 -3.133 1.00 24.43 O ATOM 5 CB CYS A 1 1.775 -1.252 -2.061 1.00 10.10 C ATOM 6 SG CYS A 1 2.246 -2.813 -1.249 1.00 31.03 S ATOM 0 H1 CYS A 1 1.946 0.282 0.788 1.00 12.00 H new ATOM 0 H2 CYS A 1 0.539 0.672 -0.079 1.00 12.00 H new ATOM 0 H3 CYS A 1 0.956 -0.954 0.178 1.00 12.00 H new ATOM 0 HA CYS A 1 3.154 -0.001 -0.985 1.00 20.31 H new ATOM 0 HB2 CYS A 1 0.706 -1.273 -2.271 1.00 10.10 H new ATOM 0 HB3 CYS A 1 2.288 -1.185 -3.021 1.00 10.10 H new ATOM 11 N PRO A 2 2.235 2.411 -1.555 1.00 53.02 N ATOM 12 CA PRO A 2 2.028 3.698 -2.227 1.00 31.43 C ATOM 13 C PRO A 2 2.859 3.828 -3.498 1.00 41.04 C ATOM 14 O PRO A 2 2.385 4.342 -4.511 1.00 53.15 O ATOM 15 CB PRO A 2 2.484 4.720 -1.183 1.00 32.03 C ATOM 16 CG PRO A 2 3.452 3.980 -0.325 1.00 52.05 C ATOM 17 CD PRO A 2 2.967 2.557 -0.286 1.00 15.32 C ATOM 0 HA PRO A 2 0.995 3.829 -2.549 1.00 31.43 H new ATOM 0 HB2 PRO A 2 2.953 5.584 -1.654 1.00 32.03 H new ATOM 0 HB3 PRO A 2 1.642 5.092 -0.599 1.00 32.03 H new ATOM 0 HG2 PRO A 2 4.460 4.038 -0.735 1.00 52.05 H new ATOM 0 HG3 PRO A 2 3.491 4.407 0.677 1.00 52.05 H new ATOM 0 HD2 PRO A 2 3.795 1.852 -0.217 1.00 15.32 H new ATOM 0 HD3 PRO A 2 2.321 2.376 0.573 1.00 15.32 H new ATOM 25 N ASP A 3 4.101 3.359 -3.439 1.00 14.23 N ATOM 26 CA ASP A 3 4.998 3.422 -4.587 1.00 13.13 C ATOM 27 C ASP A 3 4.357 2.779 -5.813 1.00 2.12 C ATOM 28 O ASP A 3 3.413 1.995 -5.711 1.00 42.33 O ATOM 29 CB ASP A 3 6.322 2.728 -4.265 1.00 1.23 C ATOM 30 CG ASP A 3 7.343 3.677 -3.668 1.00 51.10 C ATOM 31 OD1 ASP A 3 8.541 3.540 -3.991 1.00 65.54 O ATOM 32 OD2 ASP A 3 6.943 4.558 -2.878 1.00 61.24 O ATOM 0 H ASP A 3 4.509 2.931 -2.608 1.00 14.23 H new ATOM 0 HA ASP A 3 5.192 4.471 -4.809 1.00 13.13 H new ATOM 0 HB2 ASP A 3 6.140 1.910 -3.568 1.00 1.23 H new ATOM 0 HB3 ASP A 3 6.729 2.287 -5.175 1.00 1.23 H new ATOM 37 N PRO A 4 4.880 3.118 -7.000 1.00 64.25 N ATOM 38 CA PRO A 4 4.375 2.585 -8.269 1.00 53.21 C ATOM 39 C PRO A 4 4.690 1.103 -8.443 1.00 0.54 C ATOM 40 O PRO A 4 3.837 0.322 -8.864 1.00 1.10 O ATOM 41 CB PRO A 4 5.113 3.416 -9.322 1.00 31.21 C ATOM 42 CG PRO A 4 6.363 3.860 -8.645 1.00 43.51 C ATOM 43 CD PRO A 4 6.006 4.046 -7.196 1.00 44.43 C ATOM 0 HA PRO A 4 3.289 2.654 -8.336 1.00 53.21 H new ATOM 0 HB2 PRO A 4 5.333 2.824 -10.211 1.00 31.21 H new ATOM 0 HB3 PRO A 4 4.514 4.267 -9.646 1.00 31.21 H new ATOM 0 HG2 PRO A 4 7.154 3.118 -8.760 1.00 43.51 H new ATOM 0 HG3 PRO A 4 6.732 4.789 -9.078 1.00 43.51 H new ATOM 0 HD2 PRO A 4 6.844 3.805 -6.542 1.00 44.43 H new ATOM 0 HD3 PRO A 4 5.720 5.076 -6.982 1.00 44.43 H new ATOM 51 N VAL A 5 5.921 0.723 -8.115 1.00 34.43 N ATOM 52 CA VAL A 5 6.348 -0.666 -8.233 1.00 20.42 C ATOM 53 C VAL A 5 5.465 -1.586 -7.397 1.00 21.01 C ATOM 54 O VAL A 5 5.182 -1.303 -6.232 1.00 44.35 O ATOM 55 CB VAL A 5 7.814 -0.842 -7.794 1.00 11.23 C ATOM 56 CG1 VAL A 5 8.266 -2.279 -8.005 1.00 5.50 C ATOM 57 CG2 VAL A 5 8.715 0.126 -8.547 1.00 34.34 C ATOM 0 H VAL A 5 6.639 1.357 -7.766 1.00 34.43 H new ATOM 0 HA VAL A 5 6.256 -0.937 -9.285 1.00 20.42 H new ATOM 0 HB VAL A 5 7.886 -0.617 -6.730 1.00 11.23 H new ATOM 0 HG11 VAL A 5 9.304 -2.384 -7.689 1.00 5.50 H new ATOM 0 HG12 VAL A 5 7.638 -2.948 -7.416 1.00 5.50 H new ATOM 0 HG13 VAL A 5 8.180 -2.536 -9.061 1.00 5.50 H new ATOM 0 HG21 VAL A 5 9.747 -0.012 -8.225 1.00 34.34 H new ATOM 0 HG22 VAL A 5 8.641 -0.065 -9.617 1.00 34.34 H new ATOM 0 HG23 VAL A 5 8.404 1.150 -8.339 1.00 34.34 H new ATOM 67 N TYR A 6 5.033 -2.689 -7.998 1.00 54.32 N ATOM 68 CA TYR A 6 4.180 -3.650 -7.310 1.00 34.21 C ATOM 69 C TYR A 6 4.983 -4.865 -6.857 1.00 64.31 C ATOM 70 O TYR A 6 5.664 -5.508 -7.657 1.00 25.22 O ATOM 71 CB TYR A 6 3.035 -4.093 -8.223 1.00 30.23 C ATOM 72 CG TYR A 6 1.956 -3.047 -8.392 1.00 63.43 C ATOM 73 CD1 TYR A 6 1.040 -2.795 -7.378 1.00 62.34 C ATOM 74 CD2 TYR A 6 1.852 -2.312 -9.567 1.00 24.05 C ATOM 75 CE1 TYR A 6 0.053 -1.841 -7.529 1.00 35.20 C ATOM 76 CE2 TYR A 6 0.869 -1.355 -9.725 1.00 71.03 C ATOM 77 CZ TYR A 6 -0.029 -1.123 -8.704 1.00 23.40 C ATOM 78 OH TYR A 6 -1.011 -0.172 -8.859 1.00 23.01 O ATOM 0 H TYR A 6 5.260 -2.940 -8.960 1.00 54.32 H new ATOM 0 HA TYR A 6 3.765 -3.162 -6.428 1.00 34.21 H new ATOM 0 HB2 TYR A 6 3.440 -4.347 -9.203 1.00 30.23 H new ATOM 0 HB3 TYR A 6 2.589 -5.001 -7.818 1.00 30.23 H new ATOM 0 HD1 TYR A 6 1.101 -3.355 -6.456 1.00 62.34 H new ATOM 0 HD2 TYR A 6 2.552 -2.492 -10.370 1.00 24.05 H new ATOM 0 HE1 TYR A 6 -0.651 -1.658 -6.731 1.00 35.20 H new ATOM 0 HE2 TYR A 6 0.804 -0.791 -10.644 1.00 71.03 H new ATOM 0 HH TYR A 6 -0.928 0.243 -9.743 1.00 23.01 H new ATOM 88 N THR A 7 4.899 -5.176 -5.567 1.00 52.41 N ATOM 89 CA THR A 7 5.617 -6.312 -5.006 1.00 24.43 C ATOM 90 C THR A 7 4.835 -7.607 -5.198 1.00 1.43 C ATOM 91 O THR A 7 5.417 -8.667 -5.429 1.00 34.12 O ATOM 92 CB THR A 7 5.898 -6.114 -3.504 1.00 42.52 C ATOM 93 OG1 THR A 7 4.672 -5.876 -2.804 1.00 21.43 O ATOM 94 CG2 THR A 7 6.849 -4.947 -3.281 1.00 63.34 C ATOM 0 H THR A 7 4.340 -4.656 -4.891 1.00 52.41 H new ATOM 0 HA THR A 7 6.565 -6.380 -5.540 1.00 24.43 H new ATOM 0 HB THR A 7 6.365 -7.022 -3.121 1.00 42.52 H new ATOM 0 HG1 THR A 7 4.859 -5.753 -1.850 1.00 21.43 H new ATOM 0 HG21 THR A 7 7.033 -4.826 -2.213 1.00 63.34 H new ATOM 0 HG22 THR A 7 7.792 -5.143 -3.792 1.00 63.34 H new ATOM 0 HG23 THR A 7 6.405 -4.034 -3.678 1.00 63.34 H new ATOM 102 N CYS A 8 3.513 -7.513 -5.101 1.00 61.23 N ATOM 103 CA CYS A 8 2.650 -8.677 -5.265 1.00 11.43 C ATOM 104 C CYS A 8 2.018 -8.694 -6.654 1.00 31.35 C ATOM 105 O CYS A 8 2.254 -7.800 -7.466 1.00 3.13 O ATOM 106 CB CYS A 8 1.556 -8.681 -4.195 1.00 5.24 C ATOM 107 SG CYS A 8 2.015 -9.559 -2.666 1.00 63.10 S ATOM 0 H CYS A 8 3.016 -6.643 -4.910 1.00 61.23 H new ATOM 0 HA CYS A 8 3.263 -9.572 -5.153 1.00 11.43 H new ATOM 0 HB2 CYS A 8 1.301 -7.651 -3.947 1.00 5.24 H new ATOM 0 HB3 CYS A 8 0.659 -9.140 -4.610 1.00 5.24 H new ATOM 112 N ARG A 9 1.213 -9.718 -6.918 1.00 63.43 N ATOM 113 CA ARG A 9 0.548 -9.853 -8.208 1.00 71.45 C ATOM 114 C ARG A 9 -0.478 -8.742 -8.410 1.00 31.10 C ATOM 115 O ARG A 9 -0.927 -8.099 -7.461 1.00 50.52 O ATOM 116 CB ARG A 9 -0.135 -11.218 -8.314 1.00 34.15 C ATOM 117 CG ARG A 9 0.771 -12.313 -8.851 1.00 22.43 C ATOM 118 CD ARG A 9 1.513 -13.023 -7.729 1.00 33.03 C ATOM 119 NE ARG A 9 0.648 -13.947 -7.000 1.00 21.30 N ATOM 120 CZ ARG A 9 1.047 -14.651 -5.946 1.00 40.13 C ATOM 121 NH1 ARG A 9 2.290 -14.536 -5.500 1.00 43.12 N ATOM 122 NH2 ARG A 9 0.201 -15.471 -5.336 1.00 63.52 N ATOM 0 H ARG A 9 1.006 -10.466 -6.256 1.00 63.43 H new ATOM 0 HA ARG A 9 1.305 -9.772 -8.988 1.00 71.45 H new ATOM 0 HB2 ARG A 9 -0.499 -11.510 -7.329 1.00 34.15 H new ATOM 0 HB3 ARG A 9 -1.007 -11.129 -8.962 1.00 34.15 H new ATOM 0 HG2 ARG A 9 0.177 -13.036 -9.411 1.00 22.43 H new ATOM 0 HG3 ARG A 9 1.490 -11.883 -9.548 1.00 22.43 H new ATOM 0 HD2 ARG A 9 2.360 -13.570 -8.144 1.00 33.03 H new ATOM 0 HD3 ARG A 9 1.918 -12.284 -7.038 1.00 33.03 H new ATOM 0 HE ARG A 9 -0.315 -14.058 -7.317 1.00 21.30 H new ATOM 0 HH11 ARG A 9 2.943 -13.906 -5.966 1.00 43.12 H new ATOM 0 HH12 ARG A 9 2.594 -15.078 -4.691 1.00 43.12 H new ATOM 0 HH21 ARG A 9 -0.756 -15.561 -5.676 1.00 63.52 H new ATOM 0 HH22 ARG A 9 0.508 -16.011 -4.527 1.00 63.52 H new ATOM 136 N PRO A 10 -0.859 -8.510 -9.675 1.00 45.21 N ATOM 137 CA PRO A 10 -1.835 -7.476 -10.031 1.00 34.41 C ATOM 138 C PRO A 10 -3.245 -7.827 -9.568 1.00 32.40 C ATOM 139 O PRO A 10 -3.567 -8.996 -9.359 1.00 35.11 O ATOM 140 CB PRO A 10 -1.769 -7.437 -11.560 1.00 1.34 C ATOM 141 CG PRO A 10 -1.290 -8.791 -11.953 1.00 61.42 C ATOM 142 CD PRO A 10 -0.365 -9.239 -10.856 1.00 4.55 C ATOM 0 HA PRO A 10 -1.609 -6.521 -9.556 1.00 34.41 H new ATOM 0 HB2 PRO A 10 -2.746 -7.222 -11.993 1.00 1.34 H new ATOM 0 HB3 PRO A 10 -1.088 -6.660 -11.907 1.00 1.34 H new ATOM 0 HG2 PRO A 10 -2.125 -9.483 -12.066 1.00 61.42 H new ATOM 0 HG3 PRO A 10 -0.772 -8.758 -12.911 1.00 61.42 H new ATOM 0 HD2 PRO A 10 -0.408 -10.318 -10.709 1.00 4.55 H new ATOM 0 HD3 PRO A 10 0.672 -8.989 -11.078 1.00 4.55 H new ATOM 150 N GLY A 11 -4.083 -6.807 -9.410 1.00 1.20 N ATOM 151 CA GLY A 11 -5.449 -7.029 -8.973 1.00 62.00 C ATOM 152 C GLY A 11 -5.578 -7.053 -7.463 1.00 22.41 C ATOM 153 O GLY A 11 -6.437 -6.378 -6.897 1.00 23.13 O ATOM 0 H GLY A 11 -3.840 -5.831 -9.577 1.00 1.20 H new ATOM 0 HA2 GLY A 11 -6.088 -6.244 -9.377 1.00 62.00 H new ATOM 0 HA3 GLY A 11 -5.808 -7.974 -9.380 1.00 62.00 H new ATOM 157 N GLN A 12 -4.723 -7.835 -6.810 1.00 53.51 N ATOM 158 CA GLN A 12 -4.748 -7.945 -5.356 1.00 60.54 C ATOM 159 C GLN A 12 -4.395 -6.613 -4.703 1.00 34.43 C ATOM 160 O GLN A 12 -3.510 -5.895 -5.169 1.00 21.53 O ATOM 161 CB GLN A 12 -3.775 -9.029 -4.890 1.00 24.40 C ATOM 162 CG GLN A 12 -4.400 -10.412 -4.801 1.00 55.15 C ATOM 163 CD GLN A 12 -5.026 -10.684 -3.448 1.00 0.24 C ATOM 164 OE1 GLN A 12 -6.079 -10.139 -3.117 1.00 14.32 O ATOM 165 NE2 GLN A 12 -4.379 -11.531 -2.656 1.00 10.24 N ATOM 0 H GLN A 12 -4.006 -8.401 -7.264 1.00 53.51 H new ATOM 0 HA GLN A 12 -5.759 -8.219 -5.054 1.00 60.54 H new ATOM 0 HB2 GLN A 12 -2.929 -9.065 -5.577 1.00 24.40 H new ATOM 0 HB3 GLN A 12 -3.380 -8.755 -3.912 1.00 24.40 H new ATOM 0 HG2 GLN A 12 -5.160 -10.513 -5.576 1.00 55.15 H new ATOM 0 HG3 GLN A 12 -3.638 -11.165 -5.002 1.00 55.15 H new ATOM 0 HE21 GLN A 12 -3.509 -11.960 -2.971 1.00 10.24 H new ATOM 0 HE22 GLN A 12 -4.752 -11.752 -1.733 1.00 10.24 H new ATOM 174 N THR A 13 -5.094 -6.288 -3.620 1.00 14.32 N ATOM 175 CA THR A 13 -4.857 -5.041 -2.903 1.00 24.42 C ATOM 176 C THR A 13 -3.765 -5.211 -1.853 1.00 5.12 C ATOM 177 O THR A 13 -3.648 -6.266 -1.228 1.00 11.51 O ATOM 178 CB THR A 13 -6.139 -4.535 -2.216 1.00 40.21 C ATOM 179 OG1 THR A 13 -5.874 -3.306 -1.529 1.00 75.53 O ATOM 180 CG2 THR A 13 -6.670 -5.567 -1.233 1.00 74.00 C ATOM 0 H THR A 13 -5.829 -6.871 -3.220 1.00 14.32 H new ATOM 0 HA THR A 13 -4.537 -4.307 -3.642 1.00 24.42 H new ATOM 0 HB THR A 13 -6.894 -4.366 -2.984 1.00 40.21 H new ATOM 0 HG1 THR A 13 -6.694 -2.990 -1.096 1.00 75.53 H new ATOM 0 HG21 THR A 13 -7.576 -5.187 -0.760 1.00 74.00 H new ATOM 0 HG22 THR A 13 -6.898 -6.491 -1.764 1.00 74.00 H new ATOM 0 HG23 THR A 13 -5.917 -5.763 -0.469 1.00 74.00 H new ATOM 188 N CYS A 14 -2.966 -4.166 -1.662 1.00 60.05 N ATOM 189 CA CYS A 14 -1.883 -4.198 -0.687 1.00 64.55 C ATOM 190 C CYS A 14 -2.371 -3.739 0.683 1.00 5.53 C ATOM 191 O CYS A 14 -2.964 -2.668 0.816 1.00 12.13 O ATOM 192 CB CYS A 14 -0.724 -3.314 -1.152 1.00 1.12 C ATOM 193 SG CYS A 14 0.643 -3.190 0.046 1.00 64.44 S ATOM 0 H CYS A 14 -3.049 -3.286 -2.171 1.00 60.05 H new ATOM 0 HA CYS A 14 -1.534 -5.227 -0.602 1.00 64.55 H new ATOM 0 HB2 CYS A 14 -0.335 -3.707 -2.091 1.00 1.12 H new ATOM 0 HB3 CYS A 14 -1.104 -2.313 -1.358 1.00 1.12 H new ATOM 198 N CYS A 15 -2.116 -4.555 1.700 1.00 2.13 N ATOM 199 CA CYS A 15 -2.528 -4.234 3.061 1.00 12.33 C ATOM 200 C CYS A 15 -1.322 -4.171 3.994 1.00 14.15 C ATOM 201 O CYS A 15 -0.388 -4.963 3.872 1.00 31.24 O ATOM 202 CB CYS A 15 -3.529 -5.273 3.572 1.00 44.51 C ATOM 203 SG CYS A 15 -3.019 -6.998 3.287 1.00 32.21 S ATOM 0 H CYS A 15 -1.625 -5.444 1.607 1.00 2.13 H new ATOM 0 HA CYS A 15 -3.006 -3.255 3.048 1.00 12.33 H new ATOM 0 HB2 CYS A 15 -3.680 -5.122 4.641 1.00 44.51 H new ATOM 0 HB3 CYS A 15 -4.491 -5.105 3.087 1.00 44.51 H new ATOM 208 N ARG A 16 -1.351 -3.224 4.926 1.00 11.42 N ATOM 209 CA ARG A 16 -0.261 -3.056 5.880 1.00 61.54 C ATOM 210 C ARG A 16 -0.606 -3.701 7.219 1.00 53.30 C ATOM 211 O ARG A 16 -0.237 -3.193 8.277 1.00 32.11 O ATOM 212 CB ARG A 16 0.046 -1.571 6.080 1.00 24.31 C ATOM 213 CG ARG A 16 1.402 -1.310 6.716 1.00 31.33 C ATOM 214 CD ARG A 16 1.390 -0.039 7.550 1.00 2.15 C ATOM 215 NE ARG A 16 1.243 1.156 6.724 1.00 15.45 N ATOM 216 CZ ARG A 16 1.568 2.377 7.134 1.00 43.42 C ATOM 217 NH1 ARG A 16 2.058 2.563 8.352 1.00 40.22 N ATOM 218 NH2 ARG A 16 1.405 3.416 6.324 1.00 72.42 N ATOM 0 H ARG A 16 -2.118 -2.561 5.041 1.00 11.42 H new ATOM 0 HA ARG A 16 0.622 -3.551 5.475 1.00 61.54 H new ATOM 0 HB2 ARG A 16 0.004 -1.067 5.115 1.00 24.31 H new ATOM 0 HB3 ARG A 16 -0.730 -1.129 6.705 1.00 24.31 H new ATOM 0 HG2 ARG A 16 1.679 -2.156 7.344 1.00 31.33 H new ATOM 0 HG3 ARG A 16 2.161 -1.229 5.938 1.00 31.33 H new ATOM 0 HD2 ARG A 16 0.572 -0.085 8.269 1.00 2.15 H new ATOM 0 HD3 ARG A 16 2.315 0.028 8.123 1.00 2.15 H new ATOM 0 HE ARG A 16 0.870 1.047 5.781 1.00 15.45 H new ATOM 0 HH11 ARG A 16 2.186 1.767 8.977 1.00 40.22 H new ATOM 0 HH12 ARG A 16 2.307 3.502 8.664 1.00 40.22 H new ATOM 0 HH21 ARG A 16 1.030 3.277 5.386 1.00 72.42 H new ATOM 0 HH22 ARG A 16 1.655 4.353 6.640 1.00 72.42 H new ATOM 232 N GLY A 17 -1.318 -4.823 7.164 1.00 2.34 N ATOM 233 CA GLY A 17 -1.702 -5.517 8.379 1.00 22.43 C ATOM 234 C GLY A 17 -0.510 -6.091 9.120 1.00 13.14 C ATOM 235 O GLY A 17 -0.020 -5.494 10.080 1.00 41.55 O ATOM 0 H GLY A 17 -1.635 -5.263 6.300 1.00 2.34 H new ATOM 0 HA2 GLY A 17 -2.236 -4.828 9.034 1.00 22.43 H new ATOM 0 HA3 GLY A 17 -2.394 -6.322 8.131 1.00 22.43 H new ATOM 239 N LEU A 18 -0.044 -7.253 8.677 1.00 23.15 N ATOM 240 CA LEU A 18 1.097 -7.909 9.306 1.00 25.24 C ATOM 241 C LEU A 18 2.279 -6.951 9.425 1.00 34.44 C ATOM 242 O LEU A 18 2.307 -5.902 8.782 1.00 5.42 O ATOM 243 CB LEU A 18 1.507 -9.145 8.503 1.00 50.20 C ATOM 244 CG LEU A 18 0.581 -10.356 8.616 1.00 74.03 C ATOM 245 CD1 LEU A 18 1.090 -11.500 7.752 1.00 54.40 C ATOM 246 CD2 LEU A 18 0.453 -10.797 10.067 1.00 42.14 C ATOM 0 H LEU A 18 -0.438 -7.760 7.885 1.00 23.15 H new ATOM 0 HA LEU A 18 0.800 -8.217 10.309 1.00 25.24 H new ATOM 0 HB2 LEU A 18 1.578 -8.864 7.452 1.00 50.20 H new ATOM 0 HB3 LEU A 18 2.505 -9.445 8.821 1.00 50.20 H new ATOM 0 HG LEU A 18 -0.407 -10.068 8.257 1.00 74.03 H new ATOM 0 HD11 LEU A 18 0.418 -12.353 7.845 1.00 54.40 H new ATOM 0 HD12 LEU A 18 1.128 -11.180 6.711 1.00 54.40 H new ATOM 0 HD13 LEU A 18 2.089 -11.787 8.080 1.00 54.40 H new ATOM 0 HD21 LEU A 18 -0.210 -11.660 10.128 1.00 42.14 H new ATOM 0 HD22 LEU A 18 1.436 -11.066 10.453 1.00 42.14 H new ATOM 0 HD23 LEU A 18 0.041 -9.981 10.660 1.00 42.14 H new ATOM 258 N HIS A 19 3.253 -7.321 10.251 1.00 70.14 N ATOM 259 CA HIS A 19 4.439 -6.496 10.452 1.00 52.03 C ATOM 260 C HIS A 19 5.068 -6.114 9.115 1.00 12.12 C ATOM 261 O HIS A 19 5.595 -5.013 8.958 1.00 72.41 O ATOM 262 CB HIS A 19 5.460 -7.236 11.316 1.00 1.43 C ATOM 263 CG HIS A 19 6.039 -8.448 10.654 1.00 1.04 C ATOM 264 ND1 HIS A 19 7.221 -8.426 9.945 1.00 4.22 N ATOM 265 CD2 HIS A 19 5.592 -9.724 10.598 1.00 23.54 C ATOM 266 CE1 HIS A 19 7.476 -9.636 9.480 1.00 10.21 C ATOM 267 NE2 HIS A 19 6.503 -10.443 9.863 1.00 52.41 N ATOM 0 H HIS A 19 3.244 -8.186 10.791 1.00 70.14 H new ATOM 0 HA HIS A 19 4.134 -5.583 10.964 1.00 52.03 H new ATOM 0 HB2 HIS A 19 6.269 -6.552 11.574 1.00 1.43 H new ATOM 0 HB3 HIS A 19 4.984 -7.535 12.250 1.00 1.43 H new ATOM 0 HD2 HIS A 19 4.687 -10.106 11.048 1.00 23.54 H new ATOM 0 HE1 HIS A 19 8.334 -9.917 8.888 1.00 10.21 H new ATOM 0 HE2 HIS A 19 6.439 -11.438 9.648 1.00 52.41 H new ATOM 275 N GLY A 20 5.009 -7.032 8.155 1.00 50.42 N ATOM 276 CA GLY A 20 5.577 -6.772 6.845 1.00 63.10 C ATOM 277 C GLY A 20 4.516 -6.515 5.793 1.00 4.02 C ATOM 278 O GLY A 20 3.473 -7.168 5.782 1.00 53.03 O ATOM 0 H GLY A 20 4.578 -7.951 8.261 1.00 50.42 H new ATOM 0 HA2 GLY A 20 6.241 -5.910 6.905 1.00 63.10 H new ATOM 0 HA3 GLY A 20 6.187 -7.623 6.541 1.00 63.10 H new ATOM 282 N TYR A 21 4.782 -5.560 4.909 1.00 61.55 N ATOM 283 CA TYR A 21 3.840 -5.216 3.850 1.00 1.43 C ATOM 284 C TYR A 21 3.411 -6.458 3.076 1.00 24.32 C ATOM 285 O TYR A 21 4.246 -7.213 2.580 1.00 63.15 O ATOM 286 CB TYR A 21 4.464 -4.196 2.896 1.00 61.44 C ATOM 287 CG TYR A 21 4.215 -2.760 3.296 1.00 53.21 C ATOM 288 CD1 TYR A 21 2.982 -2.160 3.071 1.00 13.34 C ATOM 289 CD2 TYR A 21 5.212 -2.002 3.898 1.00 71.43 C ATOM 290 CE1 TYR A 21 2.749 -0.847 3.435 1.00 64.32 C ATOM 291 CE2 TYR A 21 4.988 -0.690 4.266 1.00 40.12 C ATOM 292 CZ TYR A 21 3.755 -0.117 4.032 1.00 4.21 C ATOM 293 OH TYR A 21 3.529 1.191 4.396 1.00 71.10 O ATOM 0 H TYR A 21 5.641 -5.011 4.904 1.00 61.55 H new ATOM 0 HA TYR A 21 2.956 -4.777 4.313 1.00 1.43 H new ATOM 0 HB2 TYR A 21 5.539 -4.369 2.846 1.00 61.44 H new ATOM 0 HB3 TYR A 21 4.068 -4.359 1.894 1.00 61.44 H new ATOM 0 HD1 TYR A 21 2.192 -2.729 2.604 1.00 13.34 H new ATOM 0 HD2 TYR A 21 6.179 -2.447 4.081 1.00 71.43 H new ATOM 0 HE1 TYR A 21 1.785 -0.396 3.253 1.00 64.32 H new ATOM 0 HE2 TYR A 21 5.774 -0.116 4.734 1.00 40.12 H new ATOM 0 HH TYR A 21 4.339 1.562 4.804 1.00 71.10 H new ATOM 303 N GLY A 22 2.101 -6.664 2.978 1.00 44.34 N ATOM 304 CA GLY A 22 1.583 -7.815 2.263 1.00 73.14 C ATOM 305 C GLY A 22 0.427 -7.458 1.349 1.00 45.14 C ATOM 306 O GLY A 22 -0.029 -6.314 1.330 1.00 64.22 O ATOM 0 H GLY A 22 1.390 -6.054 3.381 1.00 44.34 H new ATOM 0 HA2 GLY A 22 2.383 -8.263 1.674 1.00 73.14 H new ATOM 0 HA3 GLY A 22 1.256 -8.568 2.980 1.00 73.14 H new ATOM 310 N CYS A 23 -0.047 -8.438 0.587 1.00 41.34 N ATOM 311 CA CYS A 23 -1.155 -8.222 -0.336 1.00 44.43 C ATOM 312 C CYS A 23 -2.348 -9.099 0.031 1.00 1.33 C ATOM 313 O CYS A 23 -2.274 -10.326 -0.033 1.00 63.23 O ATOM 314 CB CYS A 23 -0.715 -8.515 -1.772 1.00 24.52 C ATOM 315 SG CYS A 23 0.131 -10.116 -1.978 1.00 34.15 S ATOM 0 H CYS A 23 0.319 -9.390 0.590 1.00 41.34 H new ATOM 0 HA CYS A 23 -1.458 -7.178 -0.262 1.00 44.43 H new ATOM 0 HB2 CYS A 23 -1.591 -8.493 -2.421 1.00 24.52 H new ATOM 0 HB3 CYS A 23 -0.050 -7.719 -2.107 1.00 24.52 H new ATOM 320 N CYS A 24 -3.448 -8.460 0.417 1.00 63.41 N ATOM 321 CA CYS A 24 -4.658 -9.181 0.795 1.00 5.43 C ATOM 322 C CYS A 24 -5.904 -8.405 0.380 1.00 75.10 C ATOM 323 O CYS A 24 -6.978 -8.983 0.211 1.00 55.42 O ATOM 324 CB CYS A 24 -4.677 -9.429 2.305 1.00 73.12 C ATOM 325 SG CYS A 24 -4.906 -7.923 3.303 1.00 3.34 S ATOM 0 H CYS A 24 -3.526 -7.445 0.476 1.00 63.41 H new ATOM 0 HA CYS A 24 -4.659 -10.139 0.276 1.00 5.43 H new ATOM 0 HB2 CYS A 24 -5.478 -10.131 2.537 1.00 73.12 H new ATOM 0 HB3 CYS A 24 -3.741 -9.906 2.596 1.00 73.12 H new