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+ -155:sc= 0.513 (180deg=-0.976) USER MOD Single : A 6 TYR OH : rot 80:sc= -0.648 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) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0961 X(o=-0.096,f=-0.31) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.507 0.545 -1.776 1.00 33.30 N ATOM 2 CA CYS A 1 -0.449 1.134 -0.965 1.00 23.21 C ATOM 3 C CYS A 1 0.375 2.124 -1.782 1.00 45.34 C ATOM 4 O CYS A 1 0.429 2.061 -3.011 1.00 15.12 O ATOM 5 CB CYS A 1 0.460 0.039 -0.402 1.00 43.41 C ATOM 6 SG CYS A 1 0.938 -1.229 -1.619 1.00 44.23 S ATOM 0 H1 CYS A 1 -2.283 0.230 -1.159 1.00 33.30 H new ATOM 0 H2 CYS A 1 -1.865 1.254 -2.448 1.00 33.30 H new ATOM 0 H3 CYS A 1 -1.130 -0.270 -2.300 1.00 33.30 H new ATOM 0 HA CYS A 1 -0.915 1.671 -0.139 1.00 23.21 H new ATOM 0 HB2 CYS A 1 1.362 0.501 -0.001 1.00 43.41 H new ATOM 0 HB3 CYS A 1 -0.047 -0.446 0.432 1.00 43.41 H new ATOM 11 N PRO A 2 1.035 3.062 -1.086 1.00 13.12 N ATOM 12 CA PRO A 2 1.869 4.083 -1.726 1.00 11.40 C ATOM 13 C PRO A 2 3.141 3.498 -2.330 1.00 10.03 C ATOM 14 O PRO A 2 3.629 3.974 -3.354 1.00 43.55 O ATOM 15 CB PRO A 2 2.211 5.034 -0.576 1.00 21.21 C ATOM 16 CG PRO A 2 2.108 4.196 0.652 1.00 73.15 C ATOM 17 CD PRO A 2 1.017 3.197 0.380 1.00 12.14 C ATOM 0 HA PRO A 2 1.356 4.565 -2.558 1.00 11.40 H new ATOM 0 HB2 PRO A 2 3.213 5.448 -0.690 1.00 21.21 H new ATOM 0 HB3 PRO A 2 1.520 5.876 -0.540 1.00 21.21 H new ATOM 0 HG2 PRO A 2 3.053 3.695 0.863 1.00 73.15 H new ATOM 0 HG3 PRO A 2 1.870 4.807 1.523 1.00 73.15 H new ATOM 0 HD2 PRO A 2 1.212 2.245 0.874 1.00 12.14 H new ATOM 0 HD3 PRO A 2 0.050 3.550 0.739 1.00 12.14 H new ATOM 25 N ASP A 3 3.672 2.463 -1.689 1.00 4.04 N ATOM 26 CA ASP A 3 4.887 1.811 -2.164 1.00 5.43 C ATOM 27 C ASP A 3 4.759 1.428 -3.635 1.00 31.24 C ATOM 28 O ASP A 3 3.661 1.334 -4.183 1.00 53.54 O ATOM 29 CB ASP A 3 5.187 0.569 -1.324 1.00 31.40 C ATOM 30 CG ASP A 3 6.037 0.882 -0.109 1.00 3.13 C ATOM 31 OD1 ASP A 3 7.271 0.704 -0.186 1.00 3.23 O ATOM 32 OD2 ASP A 3 5.469 1.306 0.919 1.00 2.20 O ATOM 0 H ASP A 3 3.280 2.057 -0.839 1.00 4.04 H new ATOM 0 HA ASP A 3 5.712 2.516 -2.062 1.00 5.43 H new ATOM 0 HB2 ASP A 3 4.249 0.118 -1.001 1.00 31.40 H new ATOM 0 HB3 ASP A 3 5.699 -0.169 -1.942 1.00 31.40 H new ATOM 37 N PRO A 4 5.907 1.201 -4.290 1.00 30.12 N ATOM 38 CA PRO A 4 5.949 0.824 -5.706 1.00 1.40 C ATOM 39 C PRO A 4 5.419 -0.585 -5.947 1.00 51.22 C ATOM 40 O PRO A 4 4.896 -1.227 -5.036 1.00 51.41 O ATOM 41 CB PRO A 4 7.439 0.901 -6.049 1.00 51.32 C ATOM 42 CG PRO A 4 8.138 0.687 -4.751 1.00 62.04 C ATOM 43 CD PRO A 4 7.252 1.294 -3.699 1.00 24.34 C ATOM 0 HA PRO A 4 5.322 1.472 -6.319 1.00 1.40 H new ATOM 0 HB2 PRO A 4 7.717 0.140 -6.779 1.00 51.32 H new ATOM 0 HB3 PRO A 4 7.696 1.868 -6.482 1.00 51.32 H new ATOM 0 HG2 PRO A 4 8.296 -0.375 -4.563 1.00 62.04 H new ATOM 0 HG3 PRO A 4 9.120 1.159 -4.754 1.00 62.04 H new ATOM 0 HD2 PRO A 4 7.315 0.749 -2.757 1.00 24.34 H new ATOM 0 HD3 PRO A 4 7.528 2.327 -3.489 1.00 24.34 H new ATOM 51 N VAL A 5 5.558 -1.061 -7.180 1.00 74.34 N ATOM 52 CA VAL A 5 5.094 -2.396 -7.541 1.00 52.30 C ATOM 53 C VAL A 5 5.744 -3.459 -6.664 1.00 23.34 C ATOM 54 O VAL A 5 6.916 -3.348 -6.301 1.00 35.35 O ATOM 55 CB VAL A 5 5.391 -2.713 -9.019 1.00 11.13 C ATOM 56 CG1 VAL A 5 4.801 -4.061 -9.405 1.00 3.14 C ATOM 57 CG2 VAL A 5 4.854 -1.610 -9.918 1.00 42.22 C ATOM 0 H VAL A 5 5.988 -0.542 -7.946 1.00 74.34 H new ATOM 0 HA VAL A 5 4.015 -2.410 -7.384 1.00 52.30 H new ATOM 0 HB VAL A 5 6.472 -2.765 -9.152 1.00 11.13 H new ATOM 0 HG11 VAL A 5 5.021 -4.268 -10.452 1.00 3.14 H new ATOM 0 HG12 VAL A 5 5.238 -4.841 -8.782 1.00 3.14 H new ATOM 0 HG13 VAL A 5 3.721 -4.041 -9.258 1.00 3.14 H new ATOM 0 HG21 VAL A 5 5.072 -1.850 -10.959 1.00 42.22 H new ATOM 0 HG22 VAL A 5 3.776 -1.524 -9.784 1.00 42.22 H new ATOM 0 HG23 VAL A 5 5.329 -0.664 -9.657 1.00 42.22 H new ATOM 67 N TYR A 6 4.977 -4.490 -6.327 1.00 23.14 N ATOM 68 CA TYR A 6 5.478 -5.574 -5.490 1.00 1.04 C ATOM 69 C TYR A 6 5.396 -6.910 -6.222 1.00 5.02 C ATOM 70 O TYR A 6 4.696 -7.040 -7.226 1.00 70.23 O ATOM 71 CB TYR A 6 4.685 -5.646 -4.184 1.00 21.14 C ATOM 72 CG TYR A 6 5.217 -4.734 -3.101 1.00 71.22 C ATOM 73 CD1 TYR A 6 6.466 -4.952 -2.534 1.00 23.54 C ATOM 74 CD2 TYR A 6 4.470 -3.655 -2.645 1.00 71.13 C ATOM 75 CE1 TYR A 6 6.956 -4.122 -1.544 1.00 21.42 C ATOM 76 CE2 TYR A 6 4.952 -2.819 -1.657 1.00 63.01 C ATOM 77 CZ TYR A 6 6.196 -3.057 -1.109 1.00 54.24 C ATOM 78 OH TYR A 6 6.679 -2.227 -0.124 1.00 21.12 O ATOM 0 H TYR A 6 4.006 -4.598 -6.621 1.00 23.14 H new ATOM 0 HA TYR A 6 6.524 -5.369 -5.262 1.00 1.04 H new ATOM 0 HB2 TYR A 6 3.645 -5.389 -4.386 1.00 21.14 H new ATOM 0 HB3 TYR A 6 4.694 -6.673 -3.819 1.00 21.14 H new ATOM 0 HD1 TYR A 6 7.065 -5.785 -2.873 1.00 23.54 H new ATOM 0 HD2 TYR A 6 3.495 -3.467 -3.071 1.00 71.13 H new ATOM 0 HE1 TYR A 6 7.929 -4.306 -1.113 1.00 21.42 H new ATOM 0 HE2 TYR A 6 4.359 -1.984 -1.315 1.00 63.01 H new ATOM 0 HH TYR A 6 7.310 -1.587 -0.516 1.00 21.12 H new ATOM 88 N THR A 7 6.118 -7.903 -5.711 1.00 2.35 N ATOM 89 CA THR A 7 6.129 -9.229 -6.314 1.00 62.11 C ATOM 90 C THR A 7 4.712 -9.751 -6.522 1.00 12.44 C ATOM 91 O THR A 7 4.428 -10.433 -7.507 1.00 3.13 O ATOM 92 CB THR A 7 6.912 -10.234 -5.448 1.00 50.00 C ATOM 93 OG1 THR A 7 6.305 -10.345 -4.156 1.00 54.40 O ATOM 94 CG2 THR A 7 8.363 -9.803 -5.297 1.00 11.34 C ATOM 0 H THR A 7 6.703 -7.813 -4.880 1.00 2.35 H new ATOM 0 HA THR A 7 6.623 -9.132 -7.281 1.00 62.11 H new ATOM 0 HB THR A 7 6.888 -11.204 -5.945 1.00 50.00 H new ATOM 0 HG1 THR A 7 6.808 -10.987 -3.612 1.00 54.40 H new ATOM 0 HG21 THR A 7 8.896 -10.528 -4.682 1.00 11.34 H new ATOM 0 HG22 THR A 7 8.831 -9.748 -6.280 1.00 11.34 H new ATOM 0 HG23 THR A 7 8.404 -8.823 -4.821 1.00 11.34 H new ATOM 102 N CYS A 8 3.824 -9.425 -5.588 1.00 50.12 N ATOM 103 CA CYS A 8 2.435 -9.860 -5.668 1.00 51.03 C ATOM 104 C CYS A 8 1.824 -9.484 -7.015 1.00 51.21 C ATOM 105 O CYS A 8 2.412 -8.724 -7.785 1.00 22.03 O ATOM 106 CB CYS A 8 1.618 -9.239 -4.534 1.00 13.32 C ATOM 107 SG CYS A 8 1.969 -9.944 -2.892 1.00 21.55 S ATOM 0 H CYS A 8 4.042 -8.861 -4.767 1.00 50.12 H new ATOM 0 HA CYS A 8 2.414 -10.945 -5.570 1.00 51.03 H new ATOM 0 HB2 CYS A 8 1.812 -8.167 -4.506 1.00 13.32 H new ATOM 0 HB3 CYS A 8 0.558 -9.366 -4.753 1.00 13.32 H new ATOM 112 N ARG A 9 0.640 -10.021 -7.292 1.00 42.22 N ATOM 113 CA ARG A 9 -0.050 -9.743 -8.546 1.00 13.33 C ATOM 114 C ARG A 9 -1.022 -8.578 -8.384 1.00 15.30 C ATOM 115 O ARG A 9 -1.445 -8.238 -7.278 1.00 65.24 O ATOM 116 CB ARG A 9 -0.802 -10.986 -9.025 1.00 53.41 C ATOM 117 CG ARG A 9 0.073 -11.975 -9.777 1.00 1.20 C ATOM 118 CD ARG A 9 0.546 -11.403 -11.104 1.00 62.34 C ATOM 119 NE ARG A 9 1.321 -12.374 -11.873 1.00 50.41 N ATOM 120 CZ ARG A 9 1.606 -12.231 -13.163 1.00 10.54 C ATOM 121 NH1 ARG A 9 1.183 -11.162 -13.824 1.00 34.20 N ATOM 122 NH2 ARG A 9 2.316 -13.157 -13.793 1.00 64.12 N ATOM 0 H ARG A 9 0.139 -10.651 -6.665 1.00 42.22 H new ATOM 0 HA ARG A 9 0.697 -9.470 -9.291 1.00 13.33 H new ATOM 0 HB2 ARG A 9 -1.244 -11.487 -8.164 1.00 53.41 H new ATOM 0 HB3 ARG A 9 -1.624 -10.677 -9.671 1.00 53.41 H new ATOM 0 HG2 ARG A 9 0.936 -12.238 -9.165 1.00 1.20 H new ATOM 0 HG3 ARG A 9 -0.485 -12.895 -9.954 1.00 1.20 H new ATOM 0 HD2 ARG A 9 -0.316 -11.083 -11.689 1.00 62.34 H new ATOM 0 HD3 ARG A 9 1.154 -10.517 -10.921 1.00 62.34 H new ATOM 0 HE ARG A 9 1.662 -13.207 -11.393 1.00 50.41 H new ATOM 0 HH11 ARG A 9 0.638 -10.447 -13.342 1.00 34.20 H new ATOM 0 HH12 ARG A 9 1.403 -11.055 -14.814 1.00 34.20 H new ATOM 0 HH21 ARG A 9 2.644 -13.980 -13.287 1.00 64.12 H new ATOM 0 HH22 ARG A 9 2.534 -13.046 -14.783 1.00 64.12 H new ATOM 136 N PRO A 10 -1.387 -7.950 -9.512 1.00 4.42 N ATOM 137 CA PRO A 10 -2.313 -6.813 -9.521 1.00 62.44 C ATOM 138 C PRO A 10 -3.739 -7.225 -9.174 1.00 73.32 C ATOM 139 O PRO A 10 -4.037 -8.411 -9.033 1.00 45.31 O ATOM 140 CB PRO A 10 -2.238 -6.307 -10.964 1.00 75.42 C ATOM 141 CG PRO A 10 -1.822 -7.495 -11.761 1.00 63.01 C ATOM 142 CD PRO A 10 -0.923 -8.301 -10.865 1.00 3.44 C ATOM 0 HA PRO A 10 -2.045 -6.063 -8.777 1.00 62.44 H new ATOM 0 HB2 PRO A 10 -3.201 -5.923 -11.299 1.00 75.42 H new ATOM 0 HB3 PRO A 10 -1.519 -5.493 -11.061 1.00 75.42 H new ATOM 0 HG2 PRO A 10 -2.688 -8.079 -12.072 1.00 63.01 H new ATOM 0 HG3 PRO A 10 -1.299 -7.193 -12.668 1.00 63.01 H new ATOM 0 HD2 PRO A 10 -1.017 -9.370 -11.058 1.00 3.44 H new ATOM 0 HD3 PRO A 10 0.126 -8.042 -11.010 1.00 3.44 H new ATOM 150 N GLY A 11 -4.619 -6.238 -9.038 1.00 53.21 N ATOM 151 CA GLY A 11 -6.004 -6.519 -8.709 1.00 14.43 C ATOM 152 C GLY A 11 -6.237 -6.612 -7.214 1.00 34.41 C ATOM 153 O GLY A 11 -7.145 -5.976 -6.680 1.00 53.54 O ATOM 0 H GLY A 11 -4.397 -5.249 -9.150 1.00 53.21 H new ATOM 0 HA2 GLY A 11 -6.639 -5.737 -9.125 1.00 14.43 H new ATOM 0 HA3 GLY A 11 -6.303 -7.456 -9.179 1.00 14.43 H new ATOM 157 N GLN A 12 -5.417 -7.410 -6.537 1.00 42.45 N ATOM 158 CA GLN A 12 -5.540 -7.586 -5.095 1.00 53.23 C ATOM 159 C GLN A 12 -5.255 -6.280 -4.361 1.00 12.01 C ATOM 160 O GLN A 12 -4.475 -5.449 -4.828 1.00 71.42 O ATOM 161 CB GLN A 12 -4.584 -8.677 -4.610 1.00 15.01 C ATOM 162 CG GLN A 12 -5.020 -9.333 -3.309 1.00 42.34 C ATOM 163 CD GLN A 12 -5.932 -10.523 -3.533 1.00 24.14 C ATOM 164 OE1 GLN A 12 -5.469 -11.655 -3.680 1.00 14.24 O ATOM 165 NE2 GLN A 12 -7.236 -10.274 -3.559 1.00 44.41 N ATOM 0 H GLN A 12 -4.661 -7.945 -6.964 1.00 42.45 H new ATOM 0 HA GLN A 12 -6.565 -7.888 -4.877 1.00 53.23 H new ATOM 0 HB2 GLN A 12 -4.497 -9.442 -5.382 1.00 15.01 H new ATOM 0 HB3 GLN A 12 -3.592 -8.246 -4.475 1.00 15.01 H new ATOM 0 HG2 GLN A 12 -4.138 -9.655 -2.755 1.00 42.34 H new ATOM 0 HG3 GLN A 12 -5.534 -8.598 -2.690 1.00 42.34 H new ATOM 0 HE21 GLN A 12 -7.576 -9.321 -3.433 1.00 44.41 H new ATOM 0 HE22 GLN A 12 -7.898 -11.036 -3.705 1.00 44.41 H new ATOM 174 N THR A 13 -5.893 -6.104 -3.208 1.00 2.23 N ATOM 175 CA THR A 13 -5.709 -4.898 -2.409 1.00 71.52 C ATOM 176 C THR A 13 -4.455 -4.996 -1.547 1.00 54.45 C ATOM 177 O THR A 13 -4.131 -6.061 -1.023 1.00 60.51 O ATOM 178 CB THR A 13 -6.924 -4.637 -1.500 1.00 14.53 C ATOM 179 OG1 THR A 13 -6.966 -5.605 -0.446 1.00 64.30 O ATOM 180 CG2 THR A 13 -8.219 -4.692 -2.297 1.00 2.50 C ATOM 0 H THR A 13 -6.542 -6.781 -2.806 1.00 2.23 H new ATOM 0 HA THR A 13 -5.602 -4.068 -3.108 1.00 71.52 H new ATOM 0 HB THR A 13 -6.821 -3.640 -1.072 1.00 14.53 H new ATOM 0 HG1 THR A 13 -7.741 -5.430 0.128 1.00 64.30 H new ATOM 0 HG21 THR A 13 -9.063 -4.505 -1.633 1.00 2.50 H new ATOM 0 HG22 THR A 13 -8.197 -3.933 -3.079 1.00 2.50 H new ATOM 0 HG23 THR A 13 -8.326 -5.678 -2.750 1.00 2.50 H new ATOM 188 N CYS A 14 -3.754 -3.876 -1.404 1.00 64.40 N ATOM 189 CA CYS A 14 -2.535 -3.835 -0.605 1.00 43.42 C ATOM 190 C CYS A 14 -2.861 -3.672 0.877 1.00 62.53 C ATOM 191 O CYS A 14 -3.672 -2.827 1.256 1.00 31.55 O ATOM 192 CB CYS A 14 -1.635 -2.687 -1.069 1.00 71.32 C ATOM 193 SG CYS A 14 0.143 -2.983 -0.805 1.00 71.44 S ATOM 0 H CYS A 14 -4.009 -2.985 -1.831 1.00 64.40 H new ATOM 0 HA CYS A 14 -2.009 -4.780 -0.742 1.00 43.42 H new ATOM 0 HB2 CYS A 14 -1.809 -2.509 -2.130 1.00 71.32 H new ATOM 0 HB3 CYS A 14 -1.923 -1.778 -0.542 1.00 71.32 H new ATOM 198 N CYS A 15 -2.223 -4.488 1.710 1.00 41.23 N ATOM 199 CA CYS A 15 -2.444 -4.436 3.150 1.00 61.32 C ATOM 200 C CYS A 15 -1.185 -3.971 3.877 1.00 74.30 C ATOM 201 O CYS A 15 -0.069 -4.315 3.489 1.00 61.42 O ATOM 202 CB CYS A 15 -2.869 -5.811 3.671 1.00 1.51 C ATOM 203 SG CYS A 15 -1.743 -7.164 3.204 1.00 43.02 S ATOM 0 H CYS A 15 -1.549 -5.193 1.412 1.00 41.23 H new ATOM 0 HA CYS A 15 -3.241 -3.718 3.345 1.00 61.32 H new ATOM 0 HB2 CYS A 15 -2.939 -5.770 4.758 1.00 1.51 H new ATOM 0 HB3 CYS A 15 -3.867 -6.037 3.296 1.00 1.51 H new ATOM 208 N ARG A 16 -1.375 -3.188 4.934 1.00 43.24 N ATOM 209 CA ARG A 16 -0.256 -2.675 5.715 1.00 43.34 C ATOM 210 C ARG A 16 -0.198 -3.342 7.086 1.00 54.13 C ATOM 211 O ARG A 16 0.127 -2.703 8.085 1.00 4.02 O ATOM 212 CB ARG A 16 -0.373 -1.158 5.878 1.00 21.21 C ATOM 213 CG ARG A 16 -0.386 -0.403 4.559 1.00 11.32 C ATOM 214 CD ARG A 16 -0.924 1.009 4.731 1.00 13.14 C ATOM 215 NE ARG A 16 -2.362 1.081 4.483 1.00 22.25 N ATOM 216 CZ ARG A 16 -2.908 0.947 3.280 1.00 45.12 C ATOM 217 NH1 ARG A 16 -2.140 0.735 2.220 1.00 44.41 N ATOM 218 NH2 ARG A 16 -4.224 1.025 3.135 1.00 72.44 N ATOM 0 H ARG A 16 -2.293 -2.895 5.269 1.00 43.24 H new ATOM 0 HA ARG A 16 0.665 -2.906 5.179 1.00 43.34 H new ATOM 0 HB2 ARG A 16 -1.287 -0.929 6.427 1.00 21.21 H new ATOM 0 HB3 ARG A 16 0.460 -0.801 6.483 1.00 21.21 H new ATOM 0 HG2 ARG A 16 0.624 -0.362 4.152 1.00 11.32 H new ATOM 0 HG3 ARG A 16 -0.999 -0.942 3.836 1.00 11.32 H new ATOM 0 HD2 ARG A 16 -0.713 1.357 5.742 1.00 13.14 H new ATOM 0 HD3 ARG A 16 -0.404 1.681 4.048 1.00 13.14 H new ATOM 0 HE ARG A 16 -2.981 1.243 5.278 1.00 22.25 H new ATOM 0 HH11 ARG A 16 -1.128 0.675 2.328 1.00 44.41 H new ATOM 0 HH12 ARG A 16 -2.562 0.632 1.297 1.00 44.41 H new ATOM 0 HH21 ARG A 16 -4.818 1.188 3.948 1.00 72.44 H new ATOM 0 HH22 ARG A 16 -4.642 0.922 2.210 1.00 72.44 H new ATOM 232 N GLY A 17 -0.518 -4.632 7.124 1.00 32.04 N ATOM 233 CA GLY A 17 -0.498 -5.364 8.377 1.00 24.12 C ATOM 234 C GLY A 17 0.910 -5.604 8.885 1.00 22.14 C ATOM 235 O GLY A 17 1.398 -4.876 9.751 1.00 24.20 O ATOM 0 H GLY A 17 -0.791 -5.183 6.310 1.00 32.04 H new ATOM 0 HA2 GLY A 17 -1.062 -4.810 9.127 1.00 24.12 H new ATOM 0 HA3 GLY A 17 -1.001 -6.322 8.243 1.00 24.12 H new ATOM 239 N LEU A 18 1.565 -6.628 8.349 1.00 53.14 N ATOM 240 CA LEU A 18 2.925 -6.963 8.754 1.00 22.51 C ATOM 241 C LEU A 18 3.834 -5.741 8.674 1.00 24.34 C ATOM 242 O LEU A 18 3.490 -4.738 8.049 1.00 61.14 O ATOM 243 CB LEU A 18 3.479 -8.084 7.873 1.00 45.05 C ATOM 244 CG LEU A 18 2.663 -9.376 7.837 1.00 73.13 C ATOM 245 CD1 LEU A 18 2.957 -10.159 6.566 1.00 10.43 C ATOM 246 CD2 LEU A 18 2.952 -10.224 9.067 1.00 61.23 C ATOM 0 H LEU A 18 1.176 -7.241 7.633 1.00 53.14 H new ATOM 0 HA LEU A 18 2.896 -7.304 9.789 1.00 22.51 H new ATOM 0 HB2 LEU A 18 3.570 -7.707 6.854 1.00 45.05 H new ATOM 0 HB3 LEU A 18 4.486 -8.323 8.215 1.00 45.05 H new ATOM 0 HG LEU A 18 1.605 -9.114 7.841 1.00 73.13 H new ATOM 0 HD11 LEU A 18 2.367 -11.075 6.558 1.00 10.43 H new ATOM 0 HD12 LEU A 18 2.698 -9.553 5.697 1.00 10.43 H new ATOM 0 HD13 LEU A 18 4.017 -10.410 6.530 1.00 10.43 H new ATOM 0 HD21 LEU A 18 2.362 -11.140 9.024 1.00 61.23 H new ATOM 0 HD22 LEU A 18 4.012 -10.476 9.094 1.00 61.23 H new ATOM 0 HD23 LEU A 18 2.689 -9.665 9.965 1.00 61.23 H new ATOM 258 N HIS A 19 4.998 -5.833 9.311 1.00 71.03 N ATOM 259 CA HIS A 19 5.959 -4.735 9.309 1.00 35.54 C ATOM 260 C HIS A 19 6.245 -4.266 7.886 1.00 23.13 C ATOM 261 O HIS A 19 6.441 -3.076 7.642 1.00 22.40 O ATOM 262 CB HIS A 19 7.259 -5.167 9.988 1.00 32.12 C ATOM 263 CG HIS A 19 7.057 -5.746 11.355 1.00 65.23 C ATOM 264 ND1 HIS A 19 5.980 -5.430 12.155 1.00 71.02 N ATOM 265 CD2 HIS A 19 7.803 -6.628 12.061 1.00 11.12 C ATOM 266 CE1 HIS A 19 6.072 -6.091 13.295 1.00 0.20 C ATOM 267 NE2 HIS A 19 7.169 -6.825 13.263 1.00 23.44 N ATOM 0 H HIS A 19 5.298 -6.655 9.834 1.00 71.03 H new ATOM 0 HA HIS A 19 5.526 -3.904 9.866 1.00 35.54 H new ATOM 0 HB2 HIS A 19 7.759 -5.904 9.360 1.00 32.12 H new ATOM 0 HB3 HIS A 19 7.924 -4.307 10.061 1.00 32.12 H new ATOM 0 HD2 HIS A 19 8.724 -7.090 11.739 1.00 11.12 H new ATOM 0 HE1 HIS A 19 5.370 -6.040 14.114 1.00 0.20 H new ATOM 0 HE2 HIS A 19 7.493 -7.439 14.010 1.00 23.44 H new ATOM 275 N GLY A 20 6.269 -5.210 6.950 1.00 31.11 N ATOM 276 CA GLY A 20 6.533 -4.873 5.564 1.00 64.35 C ATOM 277 C GLY A 20 5.279 -4.894 4.712 1.00 22.15 C ATOM 278 O GLY A 20 4.439 -5.783 4.854 1.00 64.33 O ATOM 0 H GLY A 20 6.110 -6.202 7.127 1.00 31.11 H new ATOM 0 HA2 GLY A 20 6.986 -3.883 5.514 1.00 64.35 H new ATOM 0 HA3 GLY A 20 7.258 -5.576 5.154 1.00 64.35 H new ATOM 282 N TYR A 21 5.150 -3.912 3.828 1.00 45.33 N ATOM 283 CA TYR A 21 3.987 -3.818 2.953 1.00 24.34 C ATOM 284 C TYR A 21 3.756 -5.132 2.212 1.00 1.51 C ATOM 285 O TYR A 21 4.671 -5.682 1.600 1.00 14.33 O ATOM 286 CB TYR A 21 4.168 -2.678 1.950 1.00 60.23 C ATOM 287 CG TYR A 21 3.975 -1.305 2.552 1.00 53.10 C ATOM 288 CD1 TYR A 21 2.817 -0.576 2.310 1.00 11.42 C ATOM 289 CD2 TYR A 21 4.950 -0.736 3.362 1.00 72.12 C ATOM 290 CE1 TYR A 21 2.636 0.680 2.858 1.00 70.23 C ATOM 291 CE2 TYR A 21 4.777 0.518 3.915 1.00 71.13 C ATOM 292 CZ TYR A 21 3.619 1.222 3.660 1.00 75.04 C ATOM 293 OH TYR A 21 3.443 2.472 4.207 1.00 1.14 O ATOM 0 H TYR A 21 5.837 -3.169 3.698 1.00 45.33 H new ATOM 0 HA TYR A 21 3.114 -3.612 3.572 1.00 24.34 H new ATOM 0 HB2 TYR A 21 5.168 -2.739 1.520 1.00 60.23 H new ATOM 0 HB3 TYR A 21 3.460 -2.809 1.132 1.00 60.23 H new ATOM 0 HD1 TYR A 21 2.045 -0.998 1.683 1.00 11.42 H new ATOM 0 HD2 TYR A 21 5.859 -1.284 3.563 1.00 72.12 H new ATOM 0 HE1 TYR A 21 1.730 1.234 2.659 1.00 70.23 H new ATOM 0 HE2 TYR A 21 5.545 0.945 4.544 1.00 71.13 H new ATOM 0 HH TYR A 21 4.227 2.706 4.746 1.00 1.14 H new ATOM 303 N GLY A 22 2.524 -5.628 2.272 1.00 62.41 N ATOM 304 CA GLY A 22 2.193 -6.873 1.602 1.00 12.44 C ATOM 305 C GLY A 22 0.840 -6.821 0.920 1.00 22.52 C ATOM 306 O GLY A 22 0.111 -5.837 1.043 1.00 10.15 O ATOM 0 H GLY A 22 1.750 -5.191 2.772 1.00 62.41 H new ATOM 0 HA2 GLY A 22 2.961 -7.100 0.862 1.00 12.44 H new ATOM 0 HA3 GLY A 22 2.200 -7.686 2.328 1.00 12.44 H new ATOM 310 N CYS A 23 0.504 -7.884 0.197 1.00 53.04 N ATOM 311 CA CYS A 23 -0.769 -7.956 -0.510 1.00 72.53 C ATOM 312 C CYS A 23 -1.740 -8.887 0.211 1.00 1.13 C ATOM 313 O CYS A 23 -1.361 -9.968 0.664 1.00 51.24 O ATOM 314 CB CYS A 23 -0.553 -8.441 -1.945 1.00 43.13 C ATOM 315 SG CYS A 23 0.105 -10.135 -2.067 1.00 33.42 S ATOM 0 H CYS A 23 1.096 -8.707 0.085 1.00 53.04 H new ATOM 0 HA CYS A 23 -1.200 -6.955 -0.532 1.00 72.53 H new ATOM 0 HB2 CYS A 23 -1.501 -8.392 -2.480 1.00 43.13 H new ATOM 0 HB3 CYS A 23 0.133 -7.759 -2.448 1.00 43.13 H new ATOM 320 N CYS A 24 -2.994 -8.460 0.315 1.00 42.50 N ATOM 321 CA CYS A 24 -4.020 -9.253 0.981 1.00 0.50 C ATOM 322 C CYS A 24 -5.304 -9.284 0.156 1.00 25.34 C ATOM 323 O CYS A 24 -6.172 -10.129 0.374 1.00 22.34 O ATOM 324 CB CYS A 24 -4.309 -8.686 2.373 1.00 63.14 C ATOM 325 SG CYS A 24 -2.909 -8.812 3.532 1.00 71.51 S ATOM 0 H CYS A 24 -3.324 -7.568 -0.054 1.00 42.50 H new ATOM 0 HA CYS A 24 -3.648 -10.273 1.081 1.00 0.50 H new ATOM 0 HB2 CYS A 24 -4.593 -7.638 2.275 1.00 63.14 H new ATOM 0 HB3 CYS A 24 -5.166 -9.210 2.796 1.00 63.14 H new