USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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+ 167:sc= -0.0164 (180deg=-0.195) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 12 GLN : amide:sc= -1.17 K(o=-1.2,f=-2.5) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.32) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.605 0.017 -0.538 1.00 44.30 N ATOM 2 CA CYS A 1 2.664 -0.482 -1.408 1.00 54.50 C ATOM 3 C CYS A 1 2.333 -1.881 -1.920 1.00 12.34 C ATOM 4 O CYS A 1 3.220 -2.717 -2.089 1.00 11.42 O ATOM 5 CB CYS A 1 3.999 -0.502 -0.662 1.00 10.13 C ATOM 6 SG CYS A 1 4.068 -1.704 0.706 1.00 42.43 S ATOM 0 H1 CYS A 1 1.941 0.860 -0.031 1.00 44.30 H new ATOM 0 H2 CYS A 1 0.774 0.266 -1.111 1.00 44.30 H new ATOM 0 H3 CYS A 1 1.344 -0.719 0.149 1.00 44.30 H new ATOM 0 HA CYS A 1 2.744 0.189 -2.263 1.00 54.50 H new ATOM 0 HB2 CYS A 1 4.796 -0.728 -1.371 1.00 10.13 H new ATOM 0 HB3 CYS A 1 4.197 0.494 -0.267 1.00 10.13 H new ATOM 11 N ALA A 2 1.050 -2.127 -2.164 1.00 60.32 N ATOM 12 CA ALA A 2 0.602 -3.423 -2.658 1.00 60.35 C ATOM 13 C ALA A 2 0.833 -3.548 -4.161 1.00 4.24 C ATOM 14 O ALA A 2 1.446 -4.509 -4.626 1.00 43.43 O ATOM 15 CB ALA A 2 -0.869 -3.634 -2.330 1.00 4.12 C ATOM 0 H ALA A 2 0.303 -1.446 -2.028 1.00 60.32 H new ATOM 0 HA ALA A 2 1.189 -4.195 -2.161 1.00 60.35 H new ATOM 0 HB1 ALA A 2 -1.190 -4.606 -2.705 1.00 4.12 H new ATOM 0 HB2 ALA A 2 -1.010 -3.597 -1.250 1.00 4.12 H new ATOM 0 HB3 ALA A 2 -1.463 -2.850 -2.800 1.00 4.12 H new ATOM 21 N ASP A 3 0.339 -2.571 -4.913 1.00 70.45 N ATOM 22 CA ASP A 3 0.492 -2.572 -6.364 1.00 3.33 C ATOM 23 C ASP A 3 1.967 -2.608 -6.754 1.00 54.32 C ATOM 24 O ASP A 3 2.346 -3.264 -7.723 1.00 62.42 O ATOM 25 CB ASP A 3 -0.179 -1.338 -6.969 1.00 45.31 C ATOM 26 CG ASP A 3 -1.674 -1.313 -6.724 1.00 13.13 C ATOM 27 OD1 ASP A 3 -2.439 -1.382 -7.709 1.00 21.00 O ATOM 28 OD2 ASP A 3 -2.081 -1.225 -5.546 1.00 64.33 O ATOM 0 H ASP A 3 -0.170 -1.769 -4.543 1.00 70.45 H new ATOM 0 HA ASP A 3 0.009 -3.467 -6.756 1.00 3.33 H new ATOM 0 HB2 ASP A 3 0.271 -0.440 -6.546 1.00 45.31 H new ATOM 0 HB3 ASP A 3 0.011 -1.314 -8.042 1.00 45.31 H new ATOM 33 N ALA A 4 2.792 -1.896 -5.994 1.00 24.32 N ATOM 34 CA ALA A 4 4.225 -1.848 -6.260 1.00 13.32 C ATOM 35 C ALA A 4 4.849 -3.236 -6.162 1.00 13.41 C ATOM 36 O ALA A 4 5.813 -3.545 -6.862 1.00 3.53 O ATOM 37 CB ALA A 4 4.908 -0.890 -5.295 1.00 24.20 C ATOM 0 H ALA A 4 2.493 -1.345 -5.190 1.00 24.32 H new ATOM 0 HA ALA A 4 4.369 -1.486 -7.278 1.00 13.32 H new ATOM 0 HB1 ALA A 4 5.977 -0.864 -5.504 1.00 24.20 H new ATOM 0 HB2 ALA A 4 4.490 0.109 -5.417 1.00 24.20 H new ATOM 0 HB3 ALA A 4 4.747 -1.228 -4.271 1.00 24.20 H new ATOM 43 N VAL A 5 4.293 -4.069 -5.288 1.00 74.24 N ATOM 44 CA VAL A 5 4.795 -5.425 -5.099 1.00 55.02 C ATOM 45 C VAL A 5 4.958 -6.142 -6.435 1.00 0.23 C ATOM 46 O VAL A 5 5.840 -6.986 -6.594 1.00 40.02 O ATOM 47 CB VAL A 5 3.857 -6.250 -4.198 1.00 11.13 C ATOM 48 CG1 VAL A 5 4.376 -7.672 -4.046 1.00 41.40 C ATOM 49 CG2 VAL A 5 3.701 -5.583 -2.839 1.00 43.45 C ATOM 0 H VAL A 5 3.495 -3.829 -4.700 1.00 74.24 H new ATOM 0 HA VAL A 5 5.768 -5.338 -4.615 1.00 55.02 H new ATOM 0 HB VAL A 5 2.876 -6.295 -4.670 1.00 11.13 H new ATOM 0 HG11 VAL A 5 3.700 -8.240 -3.406 1.00 41.40 H new ATOM 0 HG12 VAL A 5 4.431 -8.146 -5.026 1.00 41.40 H new ATOM 0 HG13 VAL A 5 5.369 -7.651 -3.597 1.00 41.40 H new ATOM 0 HG21 VAL A 5 3.035 -6.179 -2.215 1.00 43.45 H new ATOM 0 HG22 VAL A 5 4.676 -5.505 -2.358 1.00 43.45 H new ATOM 0 HG23 VAL A 5 3.280 -4.586 -2.969 1.00 43.45 H new ATOM 59 N TYR A 6 4.103 -5.800 -7.392 1.00 11.21 N ATOM 60 CA TYR A 6 4.151 -6.412 -8.714 1.00 71.13 C ATOM 61 C TYR A 6 5.569 -6.383 -9.277 1.00 32.01 C ATOM 62 O TYR A 6 6.176 -7.427 -9.519 1.00 11.13 O ATOM 63 CB TYR A 6 3.197 -5.691 -9.668 1.00 70.11 C ATOM 64 CG TYR A 6 1.806 -6.283 -9.695 1.00 12.20 C ATOM 65 CD1 TYR A 6 1.444 -7.214 -10.661 1.00 11.15 C ATOM 66 CD2 TYR A 6 0.853 -5.911 -8.754 1.00 24.22 C ATOM 67 CE1 TYR A 6 0.174 -7.756 -10.689 1.00 72.31 C ATOM 68 CE2 TYR A 6 -0.419 -6.450 -8.774 1.00 3.41 C ATOM 69 CZ TYR A 6 -0.754 -7.371 -9.744 1.00 22.33 C ATOM 70 OH TYR A 6 -2.020 -7.910 -9.768 1.00 64.40 O ATOM 0 H TYR A 6 3.368 -5.102 -7.277 1.00 11.21 H new ATOM 0 HA TYR A 6 3.839 -7.452 -8.616 1.00 71.13 H new ATOM 0 HB2 TYR A 6 3.131 -4.642 -9.378 1.00 70.11 H new ATOM 0 HB3 TYR A 6 3.614 -5.718 -10.675 1.00 70.11 H new ATOM 0 HD1 TYR A 6 2.168 -7.519 -11.402 1.00 11.15 H new ATOM 0 HD2 TYR A 6 1.111 -5.188 -7.994 1.00 24.22 H new ATOM 0 HE1 TYR A 6 -0.091 -8.478 -11.447 1.00 72.31 H new ATOM 0 HE2 TYR A 6 -1.147 -6.152 -8.034 1.00 3.41 H new ATOM 0 HH TYR A 6 -2.550 -7.534 -9.034 1.00 64.40 H new ATOM 80 N THR A 7 6.092 -5.178 -9.483 1.00 22.41 N ATOM 81 CA THR A 7 7.438 -5.011 -10.017 1.00 53.12 C ATOM 82 C THR A 7 8.485 -5.124 -8.915 1.00 71.43 C ATOM 83 O THR A 7 9.518 -5.771 -9.091 1.00 3.31 O ATOM 84 CB THR A 7 7.597 -3.651 -10.723 1.00 13.12 C ATOM 85 OG1 THR A 7 6.824 -2.654 -10.045 1.00 1.01 O ATOM 86 CG2 THR A 7 7.156 -3.740 -12.176 1.00 34.31 C ATOM 0 H THR A 7 5.604 -4.304 -9.288 1.00 22.41 H new ATOM 0 HA THR A 7 7.591 -5.809 -10.743 1.00 53.12 H new ATOM 0 HB THR A 7 8.651 -3.374 -10.696 1.00 13.12 H new ATOM 0 HG1 THR A 7 6.932 -1.792 -10.499 1.00 1.01 H new ATOM 0 HG21 THR A 7 7.278 -2.768 -12.653 1.00 34.31 H new ATOM 0 HG22 THR A 7 7.766 -4.479 -12.697 1.00 34.31 H new ATOM 0 HG23 THR A 7 6.108 -4.038 -12.221 1.00 34.31 H new ATOM 94 N CYS A 8 8.212 -4.493 -7.778 1.00 74.05 N ATOM 95 CA CYS A 8 9.130 -4.523 -6.647 1.00 20.04 C ATOM 96 C CYS A 8 9.525 -5.957 -6.304 1.00 53.22 C ATOM 97 O CYS A 8 10.629 -6.209 -5.822 1.00 71.21 O ATOM 98 CB CYS A 8 8.493 -3.853 -5.428 1.00 15.01 C ATOM 99 SG CYS A 8 8.227 -2.061 -5.619 1.00 15.11 S ATOM 0 H CYS A 8 7.361 -3.954 -7.616 1.00 74.05 H new ATOM 0 HA CYS A 8 10.029 -3.974 -6.927 1.00 20.04 H new ATOM 0 HB2 CYS A 8 7.536 -4.332 -5.223 1.00 15.01 H new ATOM 0 HB3 CYS A 8 9.128 -4.025 -4.559 1.00 15.01 H new ATOM 104 N ARG A 9 8.614 -6.892 -6.557 1.00 45.41 N ATOM 105 CA ARG A 9 8.867 -8.300 -6.275 1.00 54.51 C ATOM 106 C ARG A 9 10.195 -8.746 -6.879 1.00 50.40 C ATOM 107 O ARG A 9 10.874 -9.616 -6.336 1.00 30.25 O ATOM 108 CB ARG A 9 7.729 -9.163 -6.824 1.00 22.14 C ATOM 109 CG ARG A 9 6.755 -9.636 -5.757 1.00 72.02 C ATOM 110 CD ARG A 9 7.263 -10.884 -5.053 1.00 32.25 C ATOM 111 NE ARG A 9 6.257 -11.459 -4.164 1.00 14.24 N ATOM 112 CZ ARG A 9 6.474 -12.522 -3.398 1.00 33.22 C ATOM 113 NH1 ARG A 9 7.655 -13.123 -3.412 1.00 63.41 N ATOM 114 NH2 ARG A 9 5.508 -12.986 -2.615 1.00 72.12 N ATOM 0 H ARG A 9 7.695 -6.700 -6.956 1.00 45.41 H new ATOM 0 HA ARG A 9 8.920 -8.425 -5.193 1.00 54.51 H new ATOM 0 HB2 ARG A 9 7.183 -8.594 -7.576 1.00 22.14 H new ATOM 0 HB3 ARG A 9 8.153 -10.032 -7.328 1.00 22.14 H new ATOM 0 HG2 ARG A 9 6.601 -8.842 -5.026 1.00 72.02 H new ATOM 0 HG3 ARG A 9 5.787 -9.843 -6.213 1.00 72.02 H new ATOM 0 HD2 ARG A 9 7.556 -11.625 -5.796 1.00 32.25 H new ATOM 0 HD3 ARG A 9 8.156 -10.638 -4.479 1.00 32.25 H new ATOM 0 HE ARG A 9 5.337 -11.020 -4.130 1.00 14.24 H new ATOM 0 HH11 ARG A 9 8.400 -12.769 -4.012 1.00 63.41 H new ATOM 0 HH12 ARG A 9 7.819 -13.939 -2.823 1.00 63.41 H new ATOM 0 HH21 ARG A 9 4.598 -12.526 -2.601 1.00 72.12 H new ATOM 0 HH22 ARG A 9 5.676 -13.803 -2.027 1.00 72.12 H new ATOM 128 N ALA A 10 10.559 -8.143 -8.006 1.00 74.14 N ATOM 129 CA ALA A 10 11.806 -8.477 -8.683 1.00 54.12 C ATOM 130 C ALA A 10 12.997 -8.327 -7.744 1.00 23.45 C ATOM 131 O ALA A 10 13.919 -9.142 -7.759 1.00 71.25 O ATOM 132 CB ALA A 10 11.989 -7.602 -9.914 1.00 53.32 C ATOM 0 H ALA A 10 10.008 -7.421 -8.469 1.00 74.14 H new ATOM 0 HA ALA A 10 11.753 -9.520 -8.996 1.00 54.12 H new ATOM 0 HB1 ALA A 10 12.924 -7.862 -10.410 1.00 53.32 H new ATOM 0 HB2 ALA A 10 11.158 -7.762 -10.601 1.00 53.32 H new ATOM 0 HB3 ALA A 10 12.016 -6.554 -9.615 1.00 53.32 H new ATOM 138 N GLY A 11 12.972 -7.280 -6.925 1.00 43.43 N ATOM 139 CA GLY A 11 14.057 -7.042 -5.991 1.00 32.33 C ATOM 140 C GLY A 11 13.932 -5.707 -5.284 1.00 53.14 C ATOM 141 O GLY A 11 14.752 -4.812 -5.487 1.00 31.02 O ATOM 0 H GLY A 11 12.220 -6.592 -6.892 1.00 43.43 H new ATOM 0 HA2 GLY A 11 14.076 -7.841 -5.250 1.00 32.33 H new ATOM 0 HA3 GLY A 11 15.007 -7.079 -6.525 1.00 32.33 H new ATOM 145 N GLN A 12 12.902 -5.572 -4.455 1.00 20.11 N ATOM 146 CA GLN A 12 12.672 -4.335 -3.719 1.00 12.25 C ATOM 147 C GLN A 12 11.825 -4.590 -2.476 1.00 73.33 C ATOM 148 O GLN A 12 11.078 -5.568 -2.410 1.00 45.31 O ATOM 149 CB GLN A 12 11.985 -3.303 -4.615 1.00 62.22 C ATOM 150 CG GLN A 12 12.948 -2.532 -5.503 1.00 42.12 C ATOM 151 CD GLN A 12 12.335 -1.265 -6.066 1.00 45.32 C ATOM 152 OE1 GLN A 12 12.733 -0.156 -5.707 1.00 24.20 O ATOM 153 NE2 GLN A 12 11.361 -1.422 -6.955 1.00 21.04 N ATOM 0 H GLN A 12 12.214 -6.304 -4.276 1.00 20.11 H new ATOM 0 HA GLN A 12 13.640 -3.945 -3.404 1.00 12.25 H new ATOM 0 HB2 GLN A 12 11.252 -3.810 -5.242 1.00 62.22 H new ATOM 0 HB3 GLN A 12 11.437 -2.598 -3.990 1.00 62.22 H new ATOM 0 HG2 GLN A 12 13.839 -2.276 -4.930 1.00 42.12 H new ATOM 0 HG3 GLN A 12 13.270 -3.172 -6.325 1.00 42.12 H new ATOM 0 HE21 GLN A 12 11.062 -2.359 -7.224 1.00 21.04 H new ATOM 0 HE22 GLN A 12 10.912 -0.605 -7.369 1.00 21.04 H new ATOM 162 N THR A 13 11.945 -3.705 -1.492 1.00 21.14 N ATOM 163 CA THR A 13 11.192 -3.835 -0.251 1.00 21.34 C ATOM 164 C THR A 13 10.221 -2.674 -0.072 1.00 41.22 C ATOM 165 O THR A 13 10.402 -1.605 -0.656 1.00 54.13 O ATOM 166 CB THR A 13 12.129 -3.899 0.971 1.00 54.12 C ATOM 167 OG1 THR A 13 13.387 -4.469 0.594 1.00 31.11 O ATOM 168 CG2 THR A 13 11.506 -4.724 2.087 1.00 3.54 C ATOM 0 H THR A 13 12.557 -2.890 -1.530 1.00 21.14 H new ATOM 0 HA THR A 13 10.631 -4.767 -0.319 1.00 21.34 H new ATOM 0 HB THR A 13 12.286 -2.884 1.335 1.00 54.12 H new ATOM 0 HG1 THR A 13 13.977 -4.505 1.375 1.00 31.11 H new ATOM 0 HG21 THR A 13 12.185 -4.755 2.939 1.00 3.54 H new ATOM 0 HG22 THR A 13 10.563 -4.271 2.391 1.00 3.54 H new ATOM 0 HG23 THR A 13 11.323 -5.738 1.731 1.00 3.54 H new ATOM 176 N CYS A 14 9.191 -2.889 0.739 1.00 73.33 N ATOM 177 CA CYS A 14 8.190 -1.860 0.995 1.00 62.32 C ATOM 178 C CYS A 14 8.752 -0.769 1.902 1.00 61.23 C ATOM 179 O CYS A 14 9.209 -1.043 3.012 1.00 63.33 O ATOM 180 CB CYS A 14 6.945 -2.478 1.633 1.00 33.23 C ATOM 181 SG CYS A 14 5.585 -1.297 1.906 1.00 3.44 S ATOM 0 H CYS A 14 9.027 -3.767 1.231 1.00 73.33 H new ATOM 0 HA CYS A 14 7.915 -1.410 0.041 1.00 62.32 H new ATOM 0 HB2 CYS A 14 6.587 -3.287 0.996 1.00 33.23 H new ATOM 0 HB3 CYS A 14 7.222 -2.923 2.588 1.00 33.23 H new ATOM 186 N CYS A 15 8.714 0.469 1.421 1.00 3.23 N ATOM 187 CA CYS A 15 9.219 1.603 2.187 1.00 60.43 C ATOM 188 C CYS A 15 8.298 2.810 2.042 1.00 53.42 C ATOM 189 O CYS A 15 7.311 2.767 1.307 1.00 32.42 O ATOM 190 CB CYS A 15 10.632 1.967 1.726 1.00 31.04 C ATOM 191 SG CYS A 15 11.752 0.540 1.564 1.00 22.30 S ATOM 0 H CYS A 15 8.339 0.713 0.504 1.00 3.23 H new ATOM 0 HA CYS A 15 9.249 1.316 3.238 1.00 60.43 H new ATOM 0 HB2 CYS A 15 10.569 2.477 0.765 1.00 31.04 H new ATOM 0 HB3 CYS A 15 11.063 2.675 2.434 1.00 31.04 H new ATOM 196 N ARG A 16 8.628 3.887 2.747 1.00 13.32 N ATOM 197 CA ARG A 16 7.830 5.107 2.698 1.00 20.31 C ATOM 198 C ARG A 16 8.720 6.343 2.787 1.00 64.32 C ATOM 199 O ARG A 16 9.394 6.565 3.792 1.00 34.43 O ATOM 200 CB ARG A 16 6.808 5.119 3.836 1.00 33.20 C ATOM 201 CG ARG A 16 7.377 4.669 5.171 1.00 3.04 C ATOM 202 CD ARG A 16 6.301 4.609 6.244 1.00 23.13 C ATOM 203 NE ARG A 16 6.208 3.285 6.853 1.00 64.52 N ATOM 204 CZ ARG A 16 5.577 3.044 7.997 1.00 63.14 C ATOM 205 NH1 ARG A 16 4.986 4.033 8.652 1.00 1.12 N ATOM 206 NH2 ARG A 16 5.536 1.811 8.487 1.00 42.45 N ATOM 0 H ARG A 16 9.442 3.940 3.359 1.00 13.32 H new ATOM 0 HA ARG A 16 7.303 5.128 1.744 1.00 20.31 H new ATOM 0 HB2 ARG A 16 6.408 6.127 3.943 1.00 33.20 H new ATOM 0 HB3 ARG A 16 5.973 4.471 3.570 1.00 33.20 H new ATOM 0 HG2 ARG A 16 7.836 3.687 5.059 1.00 3.04 H new ATOM 0 HG3 ARG A 16 8.164 5.355 5.482 1.00 3.04 H new ATOM 0 HD2 ARG A 16 6.517 5.348 7.015 1.00 23.13 H new ATOM 0 HD3 ARG A 16 5.338 4.875 5.807 1.00 23.13 H new ATOM 0 HE ARG A 16 6.652 2.502 6.374 1.00 64.52 H new ATOM 0 HH11 ARG A 16 5.015 4.981 8.278 1.00 1.12 H new ATOM 0 HH12 ARG A 16 4.502 3.846 9.530 1.00 1.12 H new ATOM 0 HH21 ARG A 16 5.989 1.047 7.985 1.00 42.45 H new ATOM 0 HH22 ARG A 16 5.051 1.627 9.365 1.00 42.45 H new ATOM 220 N GLY A 17 8.719 7.145 1.726 1.00 34.41 N ATOM 221 CA GLY A 17 9.530 8.348 1.704 1.00 21.43 C ATOM 222 C GLY A 17 8.870 9.505 2.426 1.00 10.44 C ATOM 223 O GLY A 17 8.319 9.335 3.515 1.00 43.20 O ATOM 0 H GLY A 17 8.171 6.983 0.881 1.00 34.41 H new ATOM 0 HA2 GLY A 17 10.496 8.140 2.164 1.00 21.43 H new ATOM 0 HA3 GLY A 17 9.725 8.632 0.670 1.00 21.43 H new ATOM 227 N LEU A 18 8.926 10.687 1.821 1.00 32.24 N ATOM 228 CA LEU A 18 8.330 11.879 2.415 1.00 72.15 C ATOM 229 C LEU A 18 6.861 12.006 2.023 1.00 61.04 C ATOM 230 O LEU A 18 6.032 12.451 2.817 1.00 50.11 O ATOM 231 CB LEU A 18 9.096 13.128 1.976 1.00 2.14 C ATOM 232 CG LEU A 18 9.185 13.367 0.469 1.00 64.53 C ATOM 233 CD1 LEU A 18 8.034 14.241 -0.002 1.00 41.35 C ATOM 234 CD2 LEU A 18 10.521 13.999 0.107 1.00 42.31 C ATOM 0 H LEU A 18 9.378 10.845 0.920 1.00 32.24 H new ATOM 0 HA LEU A 18 8.391 11.785 3.499 1.00 72.15 H new ATOM 0 HB2 LEU A 18 8.625 13.998 2.434 1.00 2.14 H new ATOM 0 HB3 LEU A 18 10.109 13.067 2.374 1.00 2.14 H new ATOM 0 HG LEU A 18 9.113 12.404 -0.037 1.00 64.53 H new ATOM 0 HD11 LEU A 18 8.114 14.400 -1.077 1.00 41.35 H new ATOM 0 HD12 LEU A 18 7.088 13.749 0.222 1.00 41.35 H new ATOM 0 HD13 LEU A 18 8.073 15.202 0.511 1.00 41.35 H new ATOM 0 HD21 LEU A 18 10.567 14.162 -0.970 1.00 42.31 H new ATOM 0 HD22 LEU A 18 10.624 14.954 0.623 1.00 42.31 H new ATOM 0 HD23 LEU A 18 11.331 13.335 0.408 1.00 42.31 H new ATOM 246 N HIS A 19 6.545 11.610 0.794 1.00 45.15 N ATOM 247 CA HIS A 19 5.176 11.677 0.297 1.00 74.00 C ATOM 248 C HIS A 19 4.262 10.753 1.097 1.00 10.51 C ATOM 249 O HIS A 19 3.271 11.195 1.677 1.00 20.33 O ATOM 250 CB HIS A 19 5.129 11.301 -1.184 1.00 51.54 C ATOM 251 CG HIS A 19 5.349 12.463 -2.104 1.00 2.00 C ATOM 252 ND1 HIS A 19 4.728 13.683 -1.938 1.00 23.14 N ATOM 253 CD2 HIS A 19 6.129 12.586 -3.203 1.00 50.35 C ATOM 254 CE1 HIS A 19 5.115 14.506 -2.896 1.00 23.21 C ATOM 255 NE2 HIS A 19 5.966 13.865 -3.677 1.00 72.22 N ATOM 0 H HIS A 19 7.219 11.239 0.124 1.00 45.15 H new ATOM 0 HA HIS A 19 4.823 12.701 0.415 1.00 74.00 H new ATOM 0 HB2 HIS A 19 5.886 10.543 -1.382 1.00 51.54 H new ATOM 0 HB3 HIS A 19 4.161 10.851 -1.406 1.00 51.54 H new ATOM 0 HD2 HIS A 19 6.762 11.821 -3.628 1.00 50.35 H new ATOM 0 HE1 HIS A 19 4.791 15.529 -3.020 1.00 23.21 H new ATOM 0 HE2 HIS A 19 6.427 14.256 -4.498 1.00 72.22 H new ATOM 263 N GLY A 20 4.603 9.468 1.123 1.00 54.45 N ATOM 264 CA GLY A 20 3.802 8.503 1.853 1.00 3.22 C ATOM 265 C GLY A 20 4.336 7.090 1.724 1.00 43.55 C ATOM 266 O GLY A 20 4.459 6.372 2.716 1.00 4.30 O ATOM 0 H GLY A 20 5.419 9.078 0.652 1.00 54.45 H new ATOM 0 HA2 GLY A 20 3.773 8.782 2.906 1.00 3.22 H new ATOM 0 HA3 GLY A 20 2.776 8.535 1.486 1.00 3.22 H new ATOM 270 N TYR A 21 4.653 6.690 0.497 1.00 32.23 N ATOM 271 CA TYR A 21 5.173 5.352 0.241 1.00 74.13 C ATOM 272 C TYR A 21 6.431 5.412 -0.619 1.00 44.11 C ATOM 273 O TYR A 21 6.912 6.492 -0.961 1.00 65.50 O ATOM 274 CB TYR A 21 4.111 4.493 -0.449 1.00 1.21 C ATOM 275 CG TYR A 21 3.272 5.255 -1.450 1.00 0.35 C ATOM 276 CD1 TYR A 21 3.863 6.095 -2.385 1.00 1.51 C ATOM 277 CD2 TYR A 21 1.888 5.134 -1.460 1.00 12.30 C ATOM 278 CE1 TYR A 21 3.100 6.794 -3.300 1.00 42.23 C ATOM 279 CE2 TYR A 21 1.117 5.828 -2.373 1.00 10.13 C ATOM 280 CZ TYR A 21 1.728 6.657 -3.290 1.00 53.14 C ATOM 281 OH TYR A 21 0.964 7.350 -4.202 1.00 3.44 O ATOM 0 H TYR A 21 4.559 7.273 -0.335 1.00 32.23 H new ATOM 0 HA TYR A 21 5.431 4.900 1.199 1.00 74.13 H new ATOM 0 HB2 TYR A 21 4.601 3.662 -0.956 1.00 1.21 H new ATOM 0 HB3 TYR A 21 3.456 4.062 0.308 1.00 1.21 H new ATOM 0 HD1 TYR A 21 4.937 6.203 -2.397 1.00 1.51 H new ATOM 0 HD2 TYR A 21 1.407 4.487 -0.742 1.00 12.30 H new ATOM 0 HE1 TYR A 21 3.575 7.444 -4.019 1.00 42.23 H new ATOM 0 HE2 TYR A 21 0.042 5.722 -2.368 1.00 10.13 H new ATOM 0 HH TYR A 21 0.017 7.141 -4.061 1.00 3.44 H new ATOM 291 N GLY A 22 6.960 4.242 -0.966 1.00 1.32 N ATOM 292 CA GLY A 22 8.158 4.183 -1.783 1.00 72.41 C ATOM 293 C GLY A 22 8.821 2.820 -1.742 1.00 14.02 C ATOM 294 O GLY A 22 8.837 2.160 -0.702 1.00 51.41 O ATOM 0 H GLY A 22 6.580 3.335 -0.696 1.00 1.32 H new ATOM 0 HA2 GLY A 22 7.904 4.429 -2.814 1.00 72.41 H new ATOM 0 HA3 GLY A 22 8.865 4.938 -1.440 1.00 72.41 H new ATOM 298 N CYS A 23 9.368 2.395 -2.876 1.00 13.32 N ATOM 299 CA CYS A 23 10.033 1.101 -2.967 1.00 2.42 C ATOM 300 C CYS A 23 11.550 1.268 -2.957 1.00 41.00 C ATOM 301 O CYS A 23 12.111 2.001 -3.772 1.00 54.23 O ATOM 302 CB CYS A 23 9.598 0.369 -4.237 1.00 72.34 C ATOM 303 SG CYS A 23 8.613 -1.132 -3.929 1.00 73.44 S ATOM 0 H CYS A 23 9.364 2.929 -3.745 1.00 13.32 H new ATOM 0 HA CYS A 23 9.744 0.510 -2.098 1.00 2.42 H new ATOM 0 HB2 CYS A 23 9.016 1.052 -4.856 1.00 72.34 H new ATOM 0 HB3 CYS A 23 10.485 0.098 -4.809 1.00 72.34 H new ATOM 308 N CYS A 24 12.209 0.582 -2.029 1.00 10.31 N ATOM 309 CA CYS A 24 13.660 0.653 -1.911 1.00 44.25 C ATOM 310 C CYS A 24 14.332 -0.322 -2.874 1.00 43.21 C ATOM 311 O CYS A 24 15.263 0.043 -3.592 1.00 64.33 O ATOM 312 CB CYS A 24 14.092 0.349 -0.476 1.00 22.43 C ATOM 313 SG CYS A 24 13.433 1.511 0.762 1.00 54.43 S ATOM 0 H CYS A 24 11.760 -0.030 -1.347 1.00 10.31 H new ATOM 0 HA CYS A 24 13.971 1.665 -2.170 1.00 44.25 H new ATOM 0 HB2 CYS A 24 13.772 -0.660 -0.218 1.00 22.43 H new ATOM 0 HB3 CYS A 24 15.181 0.360 -0.426 1.00 22.43 H new TER 318 CYS A 24