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+ -144:sc= 0.489 (180deg=0.0936) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -19:sc= 0.139 USER MOD Single : A 12 GLN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.329 K(o=-0.33,f=-1.2) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.019 -1.413 0.953 1.00 62.32 N ATOM 2 CA CYS A 1 1.731 -1.225 -0.306 1.00 14.23 C ATOM 3 C CYS A 1 1.421 -2.357 -1.281 1.00 32.24 C ATOM 4 O CYS A 1 2.303 -3.133 -1.648 1.00 10.51 O ATOM 5 CB CYS A 1 3.238 -1.149 -0.057 1.00 63.40 C ATOM 6 SG CYS A 1 3.880 -2.467 1.024 1.00 25.51 S ATOM 0 H1 CYS A 1 0.724 -0.488 1.326 1.00 62.32 H new ATOM 0 H2 CYS A 1 0.179 -2.005 0.792 1.00 62.32 H new ATOM 0 H3 CYS A 1 1.645 -1.880 1.640 1.00 62.32 H new ATOM 0 HA CYS A 1 1.395 -0.287 -0.748 1.00 14.23 H new ATOM 0 HB2 CYS A 1 3.756 -1.194 -1.015 1.00 63.40 H new ATOM 0 HB3 CYS A 1 3.474 -0.182 0.388 1.00 63.40 H new ATOM 11 N ALA A 2 0.161 -2.445 -1.695 1.00 63.35 N ATOM 12 CA ALA A 2 -0.265 -3.480 -2.629 1.00 21.50 C ATOM 13 C ALA A 2 0.331 -3.250 -4.014 1.00 12.03 C ATOM 14 O ALA A 2 0.950 -4.144 -4.590 1.00 75.55 O ATOM 15 CB ALA A 2 -1.784 -3.528 -2.707 1.00 24.21 C ATOM 0 H ALA A 2 -0.582 -1.812 -1.398 1.00 63.35 H new ATOM 0 HA ALA A 2 0.099 -4.439 -2.261 1.00 21.50 H new ATOM 0 HB1 ALA A 2 -2.088 -4.305 -3.408 1.00 24.21 H new ATOM 0 HB2 ALA A 2 -2.192 -3.749 -1.721 1.00 24.21 H new ATOM 0 HB3 ALA A 2 -2.161 -2.564 -3.048 1.00 24.21 H new ATOM 21 N ASP A 3 0.140 -2.046 -4.542 1.00 34.22 N ATOM 22 CA ASP A 3 0.659 -1.698 -5.859 1.00 75.05 C ATOM 23 C ASP A 3 2.180 -1.799 -5.888 1.00 64.22 C ATOM 24 O ASP A 3 2.760 -2.319 -6.841 1.00 72.13 O ATOM 25 CB ASP A 3 0.222 -0.284 -6.246 1.00 74.20 C ATOM 26 CG ASP A 3 0.793 0.154 -7.580 1.00 71.12 C ATOM 27 OD1 ASP A 3 1.731 0.977 -7.582 1.00 5.34 O ATOM 28 OD2 ASP A 3 0.301 -0.326 -8.623 1.00 72.01 O ATOM 0 H ASP A 3 -0.371 -1.295 -4.078 1.00 34.22 H new ATOM 0 HA ASP A 3 0.252 -2.406 -6.581 1.00 75.05 H new ATOM 0 HB2 ASP A 3 -0.866 -0.242 -6.289 1.00 74.20 H new ATOM 0 HB3 ASP A 3 0.538 0.415 -5.472 1.00 74.20 H new ATOM 33 N ALA A 4 2.822 -1.298 -4.838 1.00 14.33 N ATOM 34 CA ALA A 4 4.276 -1.332 -4.742 1.00 73.53 C ATOM 35 C ALA A 4 4.808 -2.740 -4.986 1.00 64.33 C ATOM 36 O ALA A 4 5.906 -2.917 -5.516 1.00 12.34 O ATOM 37 CB ALA A 4 4.728 -0.824 -3.381 1.00 54.34 C ATOM 0 H ALA A 4 2.357 -0.863 -4.041 1.00 14.33 H new ATOM 0 HA ALA A 4 4.682 -0.678 -5.514 1.00 73.53 H new ATOM 0 HB1 ALA A 4 5.816 -0.855 -3.324 1.00 54.34 H new ATOM 0 HB2 ALA A 4 4.387 0.202 -3.244 1.00 54.34 H new ATOM 0 HB3 ALA A 4 4.305 -1.454 -2.599 1.00 54.34 H new ATOM 43 N VAL A 5 4.024 -3.741 -4.597 1.00 4.45 N ATOM 44 CA VAL A 5 4.417 -5.133 -4.773 1.00 63.54 C ATOM 45 C VAL A 5 4.865 -5.400 -6.206 1.00 24.40 C ATOM 46 O VAL A 5 5.797 -6.169 -6.443 1.00 24.20 O ATOM 47 CB VAL A 5 3.264 -6.091 -4.421 1.00 74.22 C ATOM 48 CG1 VAL A 5 3.683 -7.537 -4.641 1.00 2.42 C ATOM 49 CG2 VAL A 5 2.809 -5.872 -2.986 1.00 52.42 C ATOM 0 H VAL A 5 3.112 -3.613 -4.158 1.00 4.45 H new ATOM 0 HA VAL A 5 5.250 -5.315 -4.094 1.00 63.54 H new ATOM 0 HB VAL A 5 2.424 -5.877 -5.082 1.00 74.22 H new ATOM 0 HG11 VAL A 5 2.855 -8.198 -4.387 1.00 2.42 H new ATOM 0 HG12 VAL A 5 3.955 -7.682 -5.686 1.00 2.42 H new ATOM 0 HG13 VAL A 5 4.539 -7.768 -4.008 1.00 2.42 H new ATOM 0 HG21 VAL A 5 1.994 -6.557 -2.754 1.00 52.42 H new ATOM 0 HG22 VAL A 5 3.642 -6.057 -2.308 1.00 52.42 H new ATOM 0 HG23 VAL A 5 2.465 -4.845 -2.866 1.00 52.42 H new ATOM 59 N TYR A 6 4.196 -4.760 -7.158 1.00 60.21 N ATOM 60 CA TYR A 6 4.524 -4.930 -8.569 1.00 12.33 C ATOM 61 C TYR A 6 6.012 -4.700 -8.814 1.00 10.33 C ATOM 62 O TYR A 6 6.731 -5.605 -9.239 1.00 4.54 O ATOM 63 CB TYR A 6 3.700 -3.966 -9.425 1.00 32.33 C ATOM 64 CG TYR A 6 2.358 -4.524 -9.843 1.00 64.45 C ATOM 65 CD1 TYR A 6 2.252 -5.392 -10.924 1.00 14.13 C ATOM 66 CD2 TYR A 6 1.198 -4.184 -9.160 1.00 52.40 C ATOM 67 CE1 TYR A 6 1.028 -5.904 -11.311 1.00 1.34 C ATOM 68 CE2 TYR A 6 -0.030 -4.692 -9.539 1.00 4.32 C ATOM 69 CZ TYR A 6 -0.109 -5.551 -10.615 1.00 33.13 C ATOM 70 OH TYR A 6 -1.330 -6.058 -10.996 1.00 74.31 O ATOM 0 H TYR A 6 3.423 -4.119 -6.979 1.00 60.21 H new ATOM 0 HA TYR A 6 4.282 -5.955 -8.851 1.00 12.33 H new ATOM 0 HB2 TYR A 6 3.543 -3.042 -8.868 1.00 32.33 H new ATOM 0 HB3 TYR A 6 4.270 -3.707 -10.317 1.00 32.33 H new ATOM 0 HD1 TYR A 6 3.141 -5.671 -11.470 1.00 14.13 H new ATOM 0 HD2 TYR A 6 1.256 -3.511 -8.318 1.00 52.40 H new ATOM 0 HE1 TYR A 6 0.962 -6.577 -12.153 1.00 1.34 H new ATOM 0 HE2 TYR A 6 -0.922 -4.418 -8.996 1.00 4.32 H new ATOM 0 HH TYR A 6 -2.028 -5.712 -10.402 1.00 74.31 H new ATOM 80 N THR A 7 6.468 -3.481 -8.542 1.00 5.02 N ATOM 81 CA THR A 7 7.870 -3.130 -8.732 1.00 50.33 C ATOM 82 C THR A 7 8.757 -3.833 -7.711 1.00 52.11 C ATOM 83 O THR A 7 9.884 -4.224 -8.017 1.00 13.21 O ATOM 84 CB THR A 7 8.088 -1.609 -8.623 1.00 53.34 C ATOM 85 OG1 THR A 7 7.674 -1.146 -7.333 1.00 51.31 O ATOM 86 CG2 THR A 7 7.312 -0.872 -9.705 1.00 33.21 C ATOM 0 H THR A 7 5.887 -2.721 -8.190 1.00 5.02 H new ATOM 0 HA THR A 7 8.144 -3.459 -9.734 1.00 50.33 H new ATOM 0 HB THR A 7 9.150 -1.406 -8.758 1.00 53.34 H new ATOM 0 HG1 THR A 7 7.084 -1.811 -6.921 1.00 51.31 H new ATOM 0 HG21 THR A 7 7.481 0.200 -9.608 1.00 33.21 H new ATOM 0 HG22 THR A 7 7.650 -1.205 -10.686 1.00 33.21 H new ATOM 0 HG23 THR A 7 6.248 -1.082 -9.597 1.00 33.21 H new ATOM 94 N CYS A 8 8.241 -3.992 -6.497 1.00 4.33 N ATOM 95 CA CYS A 8 8.986 -4.648 -5.429 1.00 62.53 C ATOM 96 C CYS A 8 9.377 -6.068 -5.832 1.00 50.51 C ATOM 97 O CYS A 8 10.457 -6.547 -5.487 1.00 3.50 O ATOM 98 CB CYS A 8 8.155 -4.682 -4.145 1.00 4.40 C ATOM 99 SG CYS A 8 8.531 -3.331 -2.981 1.00 61.33 S ATOM 0 H CYS A 8 7.309 -3.675 -6.228 1.00 4.33 H new ATOM 0 HA CYS A 8 9.896 -4.075 -5.250 1.00 62.53 H new ATOM 0 HB2 CYS A 8 7.098 -4.638 -4.407 1.00 4.40 H new ATOM 0 HB3 CYS A 8 8.319 -5.636 -3.644 1.00 4.40 H new ATOM 104 N ARG A 9 8.491 -6.734 -6.564 1.00 75.04 N ATOM 105 CA ARG A 9 8.742 -8.098 -7.014 1.00 32.14 C ATOM 106 C ARG A 9 10.093 -8.199 -7.716 1.00 55.13 C ATOM 107 O ARG A 9 10.791 -9.205 -7.598 1.00 62.03 O ATOM 108 CB ARG A 9 7.629 -8.561 -7.956 1.00 11.42 C ATOM 109 CG ARG A 9 6.411 -9.114 -7.234 1.00 62.54 C ATOM 110 CD ARG A 9 6.605 -10.574 -6.854 1.00 70.01 C ATOM 111 NE ARG A 9 7.260 -10.719 -5.557 1.00 34.43 N ATOM 112 CZ ARG A 9 7.888 -11.824 -5.170 1.00 74.21 C ATOM 113 NH1 ARG A 9 7.946 -12.874 -5.977 1.00 61.42 N ATOM 114 NH2 ARG A 9 8.459 -11.880 -3.974 1.00 2.21 N ATOM 0 H ARG A 9 7.592 -6.351 -6.858 1.00 75.04 H new ATOM 0 HA ARG A 9 8.758 -8.746 -6.137 1.00 32.14 H new ATOM 0 HB2 ARG A 9 7.321 -7.722 -8.581 1.00 11.42 H new ATOM 0 HB3 ARG A 9 8.024 -9.327 -8.623 1.00 11.42 H new ATOM 0 HG2 ARG A 9 6.220 -8.525 -6.337 1.00 62.54 H new ATOM 0 HG3 ARG A 9 5.533 -9.016 -7.872 1.00 62.54 H new ATOM 0 HD2 ARG A 9 5.637 -11.074 -6.829 1.00 70.01 H new ATOM 0 HD3 ARG A 9 7.201 -11.072 -7.619 1.00 70.01 H new ATOM 0 HE ARG A 9 7.234 -9.929 -4.913 1.00 34.43 H new ATOM 0 HH11 ARG A 9 7.508 -12.835 -6.897 1.00 61.42 H new ATOM 0 HH12 ARG A 9 8.429 -13.721 -5.678 1.00 61.42 H new ATOM 0 HH21 ARG A 9 8.416 -11.074 -3.350 1.00 2.21 H new ATOM 0 HH22 ARG A 9 8.941 -12.729 -3.678 1.00 2.21 H new ATOM 128 N ALA A 10 10.453 -7.150 -8.448 1.00 11.51 N ATOM 129 CA ALA A 10 11.720 -7.119 -9.168 1.00 73.32 C ATOM 130 C ALA A 10 12.893 -7.369 -8.226 1.00 52.05 C ATOM 131 O ALA A 10 13.865 -8.029 -8.591 1.00 73.22 O ATOM 132 CB ALA A 10 11.889 -5.787 -9.883 1.00 53.21 C ATOM 0 H ALA A 10 9.885 -6.310 -8.558 1.00 11.51 H new ATOM 0 HA ALA A 10 11.707 -7.917 -9.910 1.00 73.32 H new ATOM 0 HB1 ALA A 10 12.840 -5.778 -10.416 1.00 53.21 H new ATOM 0 HB2 ALA A 10 11.073 -5.649 -10.593 1.00 53.21 H new ATOM 0 HB3 ALA A 10 11.875 -4.978 -9.153 1.00 53.21 H new ATOM 138 N GLY A 11 12.795 -6.836 -7.012 1.00 43.43 N ATOM 139 CA GLY A 11 13.856 -7.011 -6.038 1.00 31.35 C ATOM 140 C GLY A 11 13.998 -5.818 -5.114 1.00 44.43 C ATOM 141 O GLY A 11 15.057 -5.192 -5.058 1.00 54.12 O ATOM 0 H GLY A 11 12.000 -6.286 -6.686 1.00 43.43 H new ATOM 0 HA2 GLY A 11 13.657 -7.904 -5.445 1.00 31.35 H new ATOM 0 HA3 GLY A 11 14.799 -7.178 -6.559 1.00 31.35 H new ATOM 145 N GLN A 12 12.930 -5.501 -4.390 1.00 51.42 N ATOM 146 CA GLN A 12 12.941 -4.372 -3.467 1.00 53.00 C ATOM 147 C GLN A 12 12.078 -4.661 -2.243 1.00 73.33 C ATOM 148 O GLN A 12 11.410 -5.693 -2.171 1.00 32.54 O ATOM 149 CB GLN A 12 12.444 -3.107 -4.169 1.00 35.01 C ATOM 150 CG GLN A 12 13.046 -2.900 -5.549 1.00 63.31 C ATOM 151 CD GLN A 12 12.909 -1.472 -6.038 1.00 12.11 C ATOM 152 OE1 GLN A 12 12.200 -1.201 -7.008 1.00 65.01 O ATOM 153 NE2 GLN A 12 13.587 -0.548 -5.367 1.00 20.31 N ATOM 0 H GLN A 12 12.046 -6.009 -4.424 1.00 51.42 H new ATOM 0 HA GLN A 12 13.968 -4.216 -3.136 1.00 53.00 H new ATOM 0 HB2 GLN A 12 11.359 -3.154 -4.259 1.00 35.01 H new ATOM 0 HB3 GLN A 12 12.675 -2.242 -3.547 1.00 35.01 H new ATOM 0 HG2 GLN A 12 14.101 -3.172 -5.525 1.00 63.31 H new ATOM 0 HG3 GLN A 12 12.560 -3.571 -6.257 1.00 63.31 H new ATOM 0 HE21 GLN A 12 14.163 -0.817 -4.569 1.00 20.31 H new ATOM 0 HE22 GLN A 12 13.532 0.431 -5.650 1.00 20.31 H new ATOM 162 N THR A 13 12.096 -3.743 -1.282 1.00 32.32 N ATOM 163 CA THR A 13 11.317 -3.900 -0.060 1.00 75.33 C ATOM 164 C THR A 13 10.313 -2.764 0.102 1.00 61.25 C ATOM 165 O THR A 13 10.504 -1.672 -0.434 1.00 63.24 O ATOM 166 CB THR A 13 12.225 -3.949 1.183 1.00 74.10 C ATOM 167 OG1 THR A 13 13.503 -4.491 0.835 1.00 62.42 O ATOM 168 CG2 THR A 13 11.593 -4.791 2.282 1.00 41.25 C ATOM 0 H THR A 13 12.642 -2.882 -1.326 1.00 32.32 H new ATOM 0 HA THR A 13 10.781 -4.845 -0.146 1.00 75.33 H new ATOM 0 HB THR A 13 12.351 -2.932 1.554 1.00 74.10 H new ATOM 0 HG1 THR A 13 14.075 -4.517 1.630 1.00 62.42 H new ATOM 0 HG21 THR A 13 12.252 -4.811 3.150 1.00 41.25 H new ATOM 0 HG22 THR A 13 10.633 -4.359 2.565 1.00 41.25 H new ATOM 0 HG23 THR A 13 11.440 -5.807 1.919 1.00 41.25 H new ATOM 176 N CYS A 14 9.243 -3.027 0.844 1.00 21.42 N ATOM 177 CA CYS A 14 8.209 -2.027 1.077 1.00 34.14 C ATOM 178 C CYS A 14 8.675 -0.989 2.094 1.00 42.11 C ATOM 179 O CYS A 14 8.986 -1.320 3.238 1.00 30.24 O ATOM 180 CB CYS A 14 6.924 -2.697 1.569 1.00 12.30 C ATOM 181 SG CYS A 14 5.555 -1.537 1.885 1.00 72.14 S ATOM 0 H CYS A 14 9.069 -3.925 1.295 1.00 21.42 H new ATOM 0 HA CYS A 14 8.009 -1.521 0.133 1.00 34.14 H new ATOM 0 HB2 CYS A 14 6.602 -3.429 0.828 1.00 12.30 H new ATOM 0 HB3 CYS A 14 7.141 -3.245 2.486 1.00 12.30 H new ATOM 186 N CYS A 15 8.722 0.269 1.668 1.00 75.12 N ATOM 187 CA CYS A 15 9.150 1.357 2.539 1.00 72.41 C ATOM 188 C CYS A 15 8.300 2.603 2.311 1.00 54.13 C ATOM 189 O CYS A 15 7.505 2.662 1.372 1.00 21.22 O ATOM 190 CB CYS A 15 10.625 1.681 2.297 1.00 63.12 C ATOM 191 SG CYS A 15 11.000 2.217 0.596 1.00 34.15 S ATOM 0 H CYS A 15 8.469 0.560 0.724 1.00 75.12 H new ATOM 0 HA CYS A 15 9.020 1.035 3.572 1.00 72.41 H new ATOM 0 HB2 CYS A 15 10.932 2.465 2.989 1.00 63.12 H new ATOM 0 HB3 CYS A 15 11.222 0.799 2.529 1.00 63.12 H new ATOM 196 N ARG A 16 8.473 3.597 3.175 1.00 2.35 N ATOM 197 CA ARG A 16 7.722 4.842 3.069 1.00 12.23 C ATOM 198 C ARG A 16 8.472 5.859 2.214 1.00 60.34 C ATOM 199 O ARG A 16 9.385 6.532 2.689 1.00 1.22 O ATOM 200 CB ARG A 16 7.459 5.424 4.459 1.00 3.43 C ATOM 201 CG ARG A 16 6.178 4.917 5.100 1.00 54.41 C ATOM 202 CD ARG A 16 5.968 5.521 6.480 1.00 52.02 C ATOM 203 NE ARG A 16 6.827 4.900 7.485 1.00 55.50 N ATOM 204 CZ ARG A 16 6.895 5.310 8.747 1.00 60.21 C ATOM 205 NH1 ARG A 16 6.159 6.334 9.156 1.00 62.01 N ATOM 206 NH2 ARG A 16 7.701 4.694 9.603 1.00 75.34 N ATOM 0 H ARG A 16 9.127 3.565 3.957 1.00 2.35 H new ATOM 0 HA ARG A 16 6.769 4.622 2.588 1.00 12.23 H new ATOM 0 HB2 ARG A 16 8.300 5.184 5.109 1.00 3.43 H new ATOM 0 HB3 ARG A 16 7.413 6.511 4.386 1.00 3.43 H new ATOM 0 HG2 ARG A 16 5.329 5.162 4.462 1.00 54.41 H new ATOM 0 HG3 ARG A 16 6.215 3.830 5.179 1.00 54.41 H new ATOM 0 HD2 ARG A 16 6.170 6.591 6.442 1.00 52.02 H new ATOM 0 HD3 ARG A 16 4.925 5.404 6.772 1.00 52.02 H new ATOM 0 HE ARG A 16 7.406 4.109 7.203 1.00 55.50 H new ATOM 0 HH11 ARG A 16 5.538 6.810 8.501 1.00 62.01 H new ATOM 0 HH12 ARG A 16 6.214 6.646 10.126 1.00 62.01 H new ATOM 0 HH21 ARG A 16 8.269 3.906 9.292 1.00 75.34 H new ATOM 0 HH22 ARG A 16 7.753 5.009 10.572 1.00 75.34 H new ATOM 220 N GLY A 17 8.080 5.963 0.947 1.00 11.34 N ATOM 221 CA GLY A 17 8.726 6.899 0.046 1.00 71.14 C ATOM 222 C GLY A 17 8.443 8.343 0.409 1.00 45.23 C ATOM 223 O GLY A 17 7.604 8.623 1.266 1.00 41.14 O ATOM 0 H GLY A 17 7.327 5.416 0.529 1.00 11.34 H new ATOM 0 HA2 GLY A 17 9.802 6.728 0.061 1.00 71.14 H new ATOM 0 HA3 GLY A 17 8.387 6.711 -0.973 1.00 71.14 H new ATOM 227 N LEU A 18 9.146 9.263 -0.242 1.00 42.55 N ATOM 228 CA LEU A 18 8.968 10.688 0.017 1.00 21.15 C ATOM 229 C LEU A 18 7.497 11.078 -0.075 1.00 15.43 C ATOM 230 O LEU A 18 7.030 11.958 0.650 1.00 20.34 O ATOM 231 CB LEU A 18 9.790 11.514 -0.974 1.00 31.14 C ATOM 232 CG LEU A 18 9.234 11.605 -2.395 1.00 35.10 C ATOM 233 CD1 LEU A 18 9.938 12.705 -3.174 1.00 73.55 C ATOM 234 CD2 LEU A 18 9.374 10.269 -3.109 1.00 70.52 C ATOM 0 H LEU A 18 9.845 9.048 -0.953 1.00 42.55 H new ATOM 0 HA LEU A 18 9.317 10.894 1.029 1.00 21.15 H new ATOM 0 HB2 LEU A 18 9.890 12.525 -0.579 1.00 31.14 H new ATOM 0 HB3 LEU A 18 10.793 11.091 -1.024 1.00 31.14 H new ATOM 0 HG LEU A 18 8.174 11.852 -2.335 1.00 35.10 H new ATOM 0 HD11 LEU A 18 9.529 12.755 -4.183 1.00 73.55 H new ATOM 0 HD12 LEU A 18 9.785 13.661 -2.673 1.00 73.55 H new ATOM 0 HD13 LEU A 18 11.005 12.489 -3.225 1.00 73.55 H new ATOM 0 HD21 LEU A 18 8.973 10.353 -4.119 1.00 70.52 H new ATOM 0 HD22 LEU A 18 10.427 9.991 -3.158 1.00 70.52 H new ATOM 0 HD23 LEU A 18 8.822 9.504 -2.562 1.00 70.52 H new ATOM 246 N HIS A 19 6.769 10.418 -0.970 1.00 21.41 N ATOM 247 CA HIS A 19 5.349 10.694 -1.155 1.00 31.20 C ATOM 248 C HIS A 19 4.515 9.992 -0.087 1.00 4.32 C ATOM 249 O HIS A 19 3.608 10.585 0.495 1.00 10.12 O ATOM 250 CB HIS A 19 4.898 10.246 -2.546 1.00 12.53 C ATOM 251 CG HIS A 19 5.630 10.928 -3.661 1.00 31.43 C ATOM 252 ND1 HIS A 19 6.024 12.248 -3.607 1.00 14.05 N ATOM 253 CD2 HIS A 19 6.041 10.463 -4.864 1.00 24.04 C ATOM 254 CE1 HIS A 19 6.644 12.567 -4.729 1.00 31.45 C ATOM 255 NE2 HIS A 19 6.669 11.501 -5.508 1.00 75.32 N ATOM 0 H HIS A 19 7.139 9.688 -1.579 1.00 21.41 H new ATOM 0 HA HIS A 19 5.198 11.769 -1.060 1.00 31.20 H new ATOM 0 HB2 HIS A 19 5.039 9.169 -2.635 1.00 12.53 H new ATOM 0 HB3 HIS A 19 3.830 10.438 -2.652 1.00 12.53 H new ATOM 0 HD2 HIS A 19 5.901 9.463 -5.246 1.00 24.04 H new ATOM 0 HE1 HIS A 19 7.060 13.535 -4.968 1.00 31.45 H new ATOM 0 HE2 HIS A 19 7.087 11.456 -6.437 1.00 75.32 H new ATOM 263 N GLY A 20 4.830 8.725 0.165 1.00 13.12 N ATOM 264 CA GLY A 20 4.100 7.964 1.162 1.00 32.10 C ATOM 265 C GLY A 20 4.330 6.471 1.035 1.00 40.14 C ATOM 266 O GLY A 20 4.655 5.800 2.015 1.00 54.14 O ATOM 0 H GLY A 20 5.577 8.212 -0.303 1.00 13.12 H new ATOM 0 HA2 GLY A 20 4.401 8.292 2.157 1.00 32.10 H new ATOM 0 HA3 GLY A 20 3.035 8.174 1.066 1.00 32.10 H new ATOM 270 N TYR A 21 4.160 5.949 -0.175 1.00 44.20 N ATOM 271 CA TYR A 21 4.348 4.525 -0.426 1.00 53.22 C ATOM 272 C TYR A 21 5.321 4.299 -1.579 1.00 23.22 C ATOM 273 O TYR A 21 5.183 4.890 -2.649 1.00 1.34 O ATOM 274 CB TYR A 21 3.006 3.860 -0.739 1.00 2.20 C ATOM 275 CG TYR A 21 2.001 3.967 0.385 1.00 13.22 C ATOM 276 CD1 TYR A 21 0.857 4.744 0.249 1.00 52.24 C ATOM 277 CD2 TYR A 21 2.195 3.292 1.584 1.00 53.40 C ATOM 278 CE1 TYR A 21 -0.064 4.846 1.273 1.00 34.41 C ATOM 279 CE2 TYR A 21 1.278 3.387 2.613 1.00 22.32 C ATOM 280 CZ TYR A 21 0.151 4.165 2.453 1.00 35.41 C ATOM 281 OH TYR A 21 -0.764 4.262 3.477 1.00 51.34 O ATOM 0 H TYR A 21 3.892 6.491 -0.997 1.00 44.20 H new ATOM 0 HA TYR A 21 4.768 4.075 0.474 1.00 53.22 H new ATOM 0 HB2 TYR A 21 2.585 4.314 -1.636 1.00 2.20 H new ATOM 0 HB3 TYR A 21 3.176 2.807 -0.965 1.00 2.20 H new ATOM 0 HD1 TYR A 21 0.685 5.278 -0.674 1.00 52.24 H new ATOM 0 HD2 TYR A 21 3.077 2.683 1.714 1.00 53.40 H new ATOM 0 HE1 TYR A 21 -0.947 5.455 1.151 1.00 34.41 H new ATOM 0 HE2 TYR A 21 1.443 2.855 3.538 1.00 22.32 H new ATOM 0 HH TYR A 21 -0.463 3.721 4.237 1.00 51.34 H new ATOM 291 N GLY A 22 6.307 3.436 -1.351 1.00 43.15 N ATOM 292 CA GLY A 22 7.290 3.145 -2.379 1.00 10.11 C ATOM 293 C GLY A 22 8.187 1.980 -2.010 1.00 73.01 C ATOM 294 O GLY A 22 8.186 1.524 -0.866 1.00 44.31 O ATOM 0 H GLY A 22 6.442 2.934 -0.474 1.00 43.15 H new ATOM 0 HA2 GLY A 22 6.777 2.923 -3.315 1.00 10.11 H new ATOM 0 HA3 GLY A 22 7.902 4.030 -2.553 1.00 10.11 H new ATOM 298 N CYS A 23 8.953 1.495 -2.981 1.00 71.42 N ATOM 299 CA CYS A 23 9.857 0.374 -2.755 1.00 23.24 C ATOM 300 C CYS A 23 11.298 0.857 -2.618 1.00 64.35 C ATOM 301 O CYS A 23 11.707 1.819 -3.269 1.00 73.14 O ATOM 302 CB CYS A 23 9.752 -0.634 -3.901 1.00 15.20 C ATOM 303 SG CYS A 23 8.201 -1.591 -3.909 1.00 44.22 S ATOM 0 H CYS A 23 8.966 1.861 -3.933 1.00 71.42 H new ATOM 0 HA CYS A 23 9.565 -0.113 -1.825 1.00 23.24 H new ATOM 0 HB2 CYS A 23 9.843 -0.102 -4.848 1.00 15.20 H new ATOM 0 HB3 CYS A 23 10.593 -1.325 -3.841 1.00 15.20 H new ATOM 308 N CYS A 24 12.065 0.182 -1.768 1.00 72.32 N ATOM 309 CA CYS A 24 13.460 0.540 -1.545 1.00 42.44 C ATOM 310 C CYS A 24 14.389 -0.586 -1.989 1.00 71.22 C ATOM 311 O CYS A 24 14.892 -1.350 -1.165 1.00 3.52 O ATOM 312 CB CYS A 24 13.697 0.859 -0.068 1.00 11.12 C ATOM 313 SG CYS A 24 12.991 2.449 0.472 1.00 0.32 S ATOM 0 H CYS A 24 11.743 -0.617 -1.222 1.00 72.32 H new ATOM 0 HA CYS A 24 13.681 1.425 -2.141 1.00 42.44 H new ATOM 0 HB2 CYS A 24 13.271 0.060 0.538 1.00 11.12 H new ATOM 0 HB3 CYS A 24 14.770 0.866 0.123 1.00 11.12 H new