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+ 147:sc= 0.776 (180deg=-0.828) 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= -1.35 K(o=-1.3,f=-2.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.725 1.250 -1.224 1.00 30.10 N ATOM 2 CA CYS A 1 2.568 0.169 -1.720 1.00 33.40 C ATOM 3 C CYS A 1 1.721 -1.022 -2.162 1.00 3.22 C ATOM 4 O CYS A 1 2.115 -2.175 -1.988 1.00 52.23 O ATOM 5 CB CYS A 1 3.559 -0.269 -0.640 1.00 64.54 C ATOM 6 SG CYS A 1 4.990 -1.200 -1.278 1.00 52.22 S ATOM 0 H1 CYS A 1 2.223 1.758 -0.465 1.00 30.10 H new ATOM 0 H2 CYS A 1 1.513 1.909 -2.000 1.00 30.10 H new ATOM 0 H3 CYS A 1 0.837 0.855 -0.852 1.00 30.10 H new ATOM 0 HA CYS A 1 3.121 0.539 -2.583 1.00 33.40 H new ATOM 0 HB2 CYS A 1 3.919 0.614 -0.113 1.00 64.54 H new ATOM 0 HB3 CYS A 1 3.035 -0.885 0.091 1.00 64.54 H new ATOM 11 N ALA A 2 0.557 -0.733 -2.734 1.00 11.02 N ATOM 12 CA ALA A 2 -0.344 -1.778 -3.203 1.00 30.53 C ATOM 13 C ALA A 2 0.101 -2.320 -4.557 1.00 54.42 C ATOM 14 O ALA A 2 0.257 -3.528 -4.733 1.00 25.05 O ATOM 15 CB ALA A 2 -1.768 -1.250 -3.285 1.00 54.10 C ATOM 0 H ALA A 2 0.216 0.217 -2.884 1.00 11.02 H new ATOM 0 HA ALA A 2 -0.314 -2.598 -2.486 1.00 30.53 H new ATOM 0 HB1 ALA A 2 -2.430 -2.041 -3.637 1.00 54.10 H new ATOM 0 HB2 ALA A 2 -2.091 -0.919 -2.298 1.00 54.10 H new ATOM 0 HB3 ALA A 2 -1.805 -0.411 -3.979 1.00 54.10 H new ATOM 21 N ASP A 3 0.301 -1.418 -5.512 1.00 63.11 N ATOM 22 CA ASP A 3 0.728 -1.805 -6.852 1.00 24.34 C ATOM 23 C ASP A 3 2.244 -1.965 -6.914 1.00 3.51 C ATOM 24 O ASP A 3 2.760 -2.814 -7.639 1.00 73.45 O ATOM 25 CB ASP A 3 0.270 -0.767 -7.876 1.00 53.34 C ATOM 26 CG ASP A 3 0.866 0.603 -7.619 1.00 13.32 C ATOM 27 OD1 ASP A 3 0.336 1.326 -6.750 1.00 13.52 O ATOM 28 OD2 ASP A 3 1.862 0.953 -8.287 1.00 34.32 O ATOM 0 H ASP A 3 0.174 -0.414 -5.383 1.00 63.11 H new ATOM 0 HA ASP A 3 0.269 -2.765 -7.090 1.00 24.34 H new ATOM 0 HB2 ASP A 3 0.549 -1.100 -8.876 1.00 53.34 H new ATOM 0 HB3 ASP A 3 -0.818 -0.696 -7.856 1.00 53.34 H new ATOM 33 N ALA A 4 2.953 -1.140 -6.149 1.00 33.31 N ATOM 34 CA ALA A 4 4.409 -1.190 -6.116 1.00 60.44 C ATOM 35 C ALA A 4 4.904 -2.613 -5.883 1.00 24.55 C ATOM 36 O ALA A 4 5.967 -3.000 -6.369 1.00 42.52 O ATOM 37 CB ALA A 4 4.945 -0.259 -5.039 1.00 63.13 C ATOM 0 H ALA A 4 2.542 -0.429 -5.544 1.00 33.31 H new ATOM 0 HA ALA A 4 4.781 -0.858 -7.085 1.00 60.44 H new ATOM 0 HB1 ALA A 4 6.034 -0.307 -5.026 1.00 63.13 H new ATOM 0 HB2 ALA A 4 4.629 0.762 -5.251 1.00 63.13 H new ATOM 0 HB3 ALA A 4 4.557 -0.565 -4.068 1.00 63.13 H new ATOM 43 N VAL A 5 4.128 -3.390 -5.134 1.00 13.04 N ATOM 44 CA VAL A 5 4.488 -4.771 -4.835 1.00 74.03 C ATOM 45 C VAL A 5 4.856 -5.530 -6.105 1.00 55.45 C ATOM 46 O VAL A 5 5.700 -6.425 -6.084 1.00 5.14 O ATOM 47 CB VAL A 5 3.338 -5.509 -4.124 1.00 61.52 C ATOM 48 CG1 VAL A 5 2.154 -5.685 -5.063 1.00 42.30 C ATOM 49 CG2 VAL A 5 3.815 -6.855 -3.597 1.00 52.53 C ATOM 0 H VAL A 5 3.245 -3.086 -4.723 1.00 13.04 H new ATOM 0 HA VAL A 5 5.353 -4.737 -4.172 1.00 74.03 H new ATOM 0 HB VAL A 5 3.012 -4.906 -3.276 1.00 61.52 H new ATOM 0 HG11 VAL A 5 1.352 -6.208 -4.543 1.00 42.30 H new ATOM 0 HG12 VAL A 5 1.799 -4.707 -5.388 1.00 42.30 H new ATOM 0 HG13 VAL A 5 2.462 -6.266 -5.932 1.00 42.30 H new ATOM 0 HG21 VAL A 5 2.990 -7.363 -3.098 1.00 52.53 H new ATOM 0 HG22 VAL A 5 4.168 -7.466 -4.427 1.00 52.53 H new ATOM 0 HG23 VAL A 5 4.629 -6.701 -2.888 1.00 52.53 H new ATOM 59 N TYR A 6 4.216 -5.165 -7.211 1.00 62.54 N ATOM 60 CA TYR A 6 4.475 -5.813 -8.492 1.00 53.00 C ATOM 61 C TYR A 6 5.968 -5.826 -8.804 1.00 51.14 C ATOM 62 O TYR A 6 6.583 -6.887 -8.915 1.00 72.23 O ATOM 63 CB TYR A 6 3.714 -5.099 -9.611 1.00 24.11 C ATOM 64 CG TYR A 6 2.324 -5.647 -9.844 1.00 5.22 C ATOM 65 CD1 TYR A 6 2.065 -6.511 -10.901 1.00 2.22 C ATOM 66 CD2 TYR A 6 1.270 -5.300 -9.008 1.00 4.12 C ATOM 67 CE1 TYR A 6 0.797 -7.013 -11.118 1.00 32.30 C ATOM 68 CE2 TYR A 6 -0.001 -5.799 -9.217 1.00 3.35 C ATOM 69 CZ TYR A 6 -0.233 -6.655 -10.273 1.00 4.31 C ATOM 70 OH TYR A 6 -1.498 -7.153 -10.485 1.00 42.40 O ATOM 0 H TYR A 6 3.515 -4.425 -7.246 1.00 62.54 H new ATOM 0 HA TYR A 6 4.128 -6.844 -8.426 1.00 53.00 H new ATOM 0 HB2 TYR A 6 3.642 -4.038 -9.370 1.00 24.11 H new ATOM 0 HB3 TYR A 6 4.286 -5.178 -10.535 1.00 24.11 H new ATOM 0 HD1 TYR A 6 2.869 -6.795 -11.564 1.00 2.22 H new ATOM 0 HD2 TYR A 6 1.447 -4.629 -8.181 1.00 4.12 H new ATOM 0 HE1 TYR A 6 0.613 -7.683 -11.945 1.00 32.30 H new ATOM 0 HE2 TYR A 6 -0.809 -5.520 -8.557 1.00 3.35 H new ATOM 0 HH TYR A 6 -2.106 -6.804 -9.800 1.00 42.40 H new ATOM 80 N THR A 7 6.547 -4.637 -8.945 1.00 31.41 N ATOM 81 CA THR A 7 7.967 -4.510 -9.245 1.00 4.21 C ATOM 82 C THR A 7 8.821 -4.946 -8.059 1.00 51.44 C ATOM 83 O THR A 7 9.821 -5.645 -8.225 1.00 11.21 O ATOM 84 CB THR A 7 8.334 -3.062 -9.622 1.00 60.24 C ATOM 85 OG1 THR A 7 7.335 -2.514 -10.489 1.00 52.21 O ATOM 86 CG2 THR A 7 9.691 -3.009 -10.307 1.00 43.32 C ATOM 0 H THR A 7 6.054 -3.749 -8.856 1.00 31.41 H new ATOM 0 HA THR A 7 8.170 -5.162 -10.095 1.00 4.21 H new ATOM 0 HB THR A 7 8.383 -2.473 -8.706 1.00 60.24 H new ATOM 0 HG1 THR A 7 7.574 -1.593 -10.723 1.00 52.21 H new ATOM 0 HG21 THR A 7 9.929 -1.977 -10.564 1.00 43.32 H new ATOM 0 HG22 THR A 7 10.454 -3.400 -9.634 1.00 43.32 H new ATOM 0 HG23 THR A 7 9.664 -3.612 -11.215 1.00 43.32 H new ATOM 94 N CYS A 8 8.420 -4.529 -6.863 1.00 2.01 N ATOM 95 CA CYS A 8 9.148 -4.876 -5.648 1.00 61.35 C ATOM 96 C CYS A 8 9.363 -6.384 -5.556 1.00 20.25 C ATOM 97 O CYS A 8 10.401 -6.845 -5.080 1.00 73.51 O ATOM 98 CB CYS A 8 8.390 -4.381 -4.415 1.00 71.13 C ATOM 99 SG CYS A 8 9.320 -3.189 -3.399 1.00 63.33 S ATOM 0 H CYS A 8 7.594 -3.950 -6.709 1.00 2.01 H new ATOM 0 HA CYS A 8 10.122 -4.389 -5.686 1.00 61.35 H new ATOM 0 HB2 CYS A 8 7.457 -3.918 -4.737 1.00 71.13 H new ATOM 0 HB3 CYS A 8 8.123 -5.238 -3.797 1.00 71.13 H new ATOM 104 N ARG A 9 8.375 -7.146 -6.013 1.00 61.41 N ATOM 105 CA ARG A 9 8.455 -8.602 -5.981 1.00 3.31 C ATOM 106 C ARG A 9 9.646 -9.099 -6.796 1.00 11.25 C ATOM 107 O ARG A 9 10.279 -10.094 -6.444 1.00 41.30 O ATOM 108 CB ARG A 9 7.162 -9.217 -6.520 1.00 5.02 C ATOM 109 CG ARG A 9 6.051 -9.300 -5.487 1.00 14.32 C ATOM 110 CD ARG A 9 6.263 -10.464 -4.532 1.00 32.00 C ATOM 111 NE ARG A 9 6.008 -11.751 -5.173 1.00 61.22 N ATOM 112 CZ ARG A 9 6.296 -12.921 -4.613 1.00 53.12 C ATOM 113 NH1 ARG A 9 6.844 -12.965 -3.407 1.00 63.10 N ATOM 114 NH2 ARG A 9 6.034 -14.050 -5.260 1.00 1.31 N ATOM 0 H ARG A 9 7.510 -6.780 -6.410 1.00 61.41 H new ATOM 0 HA ARG A 9 8.592 -8.911 -4.945 1.00 3.31 H new ATOM 0 HB2 ARG A 9 6.815 -8.627 -7.368 1.00 5.02 H new ATOM 0 HB3 ARG A 9 7.374 -10.218 -6.894 1.00 5.02 H new ATOM 0 HG2 ARG A 9 6.007 -8.368 -4.923 1.00 14.32 H new ATOM 0 HG3 ARG A 9 5.091 -9.412 -5.992 1.00 14.32 H new ATOM 0 HD2 ARG A 9 7.286 -10.443 -4.156 1.00 32.00 H new ATOM 0 HD3 ARG A 9 5.604 -10.351 -3.671 1.00 32.00 H new ATOM 0 HE ARG A 9 5.586 -11.752 -6.101 1.00 61.22 H new ATOM 0 HH11 ARG A 9 7.046 -12.099 -2.907 1.00 63.10 H new ATOM 0 HH12 ARG A 9 7.064 -13.864 -2.979 1.00 63.10 H new ATOM 0 HH21 ARG A 9 5.611 -14.020 -6.188 1.00 1.31 H new ATOM 0 HH22 ARG A 9 6.255 -14.948 -4.829 1.00 1.31 H new ATOM 128 N ALA A 10 9.944 -8.399 -7.885 1.00 71.25 N ATOM 129 CA ALA A 10 11.059 -8.768 -8.749 1.00 33.30 C ATOM 130 C ALA A 10 12.360 -8.853 -7.959 1.00 44.41 C ATOM 131 O ALA A 10 13.063 -9.861 -8.008 1.00 21.34 O ATOM 132 CB ALA A 10 11.195 -7.771 -9.890 1.00 2.00 C ATOM 0 H ALA A 10 9.429 -7.573 -8.190 1.00 71.25 H new ATOM 0 HA ALA A 10 10.853 -9.754 -9.166 1.00 33.30 H new ATOM 0 HB1 ALA A 10 12.031 -8.059 -10.527 1.00 2.00 H new ATOM 0 HB2 ALA A 10 10.277 -7.763 -10.478 1.00 2.00 H new ATOM 0 HB3 ALA A 10 11.374 -6.775 -9.484 1.00 2.00 H new ATOM 138 N GLY A 11 12.676 -7.785 -7.232 1.00 25.21 N ATOM 139 CA GLY A 11 13.894 -7.759 -6.443 1.00 20.43 C ATOM 140 C GLY A 11 14.100 -6.433 -5.738 1.00 63.13 C ATOM 141 O GLY A 11 15.033 -5.695 -6.053 1.00 63.04 O ATOM 0 H GLY A 11 12.111 -6.938 -7.176 1.00 25.21 H new ATOM 0 HA2 GLY A 11 13.861 -8.559 -5.703 1.00 20.43 H new ATOM 0 HA3 GLY A 11 14.747 -7.959 -7.091 1.00 20.43 H new ATOM 145 N GLN A 12 13.227 -6.130 -4.784 1.00 13.43 N ATOM 146 CA GLN A 12 13.317 -4.882 -4.035 1.00 51.30 C ATOM 147 C GLN A 12 12.536 -4.973 -2.728 1.00 73.14 C ATOM 148 O GLN A 12 11.778 -5.919 -2.510 1.00 23.34 O ATOM 149 CB GLN A 12 12.791 -3.718 -4.877 1.00 71.01 C ATOM 150 CG GLN A 12 13.386 -2.372 -4.494 1.00 73.45 C ATOM 151 CD GLN A 12 14.048 -1.673 -5.665 1.00 25.21 C ATOM 152 OE1 GLN A 12 15.228 -1.326 -5.608 1.00 44.13 O ATOM 153 NE2 GLN A 12 13.291 -1.463 -6.735 1.00 41.12 N ATOM 0 H GLN A 12 12.449 -6.731 -4.511 1.00 13.43 H new ATOM 0 HA GLN A 12 14.366 -4.705 -3.798 1.00 51.30 H new ATOM 0 HB2 GLN A 12 13.005 -3.915 -5.928 1.00 71.01 H new ATOM 0 HB3 GLN A 12 11.707 -3.668 -4.776 1.00 71.01 H new ATOM 0 HG2 GLN A 12 12.600 -1.733 -4.091 1.00 73.45 H new ATOM 0 HG3 GLN A 12 14.119 -2.515 -3.700 1.00 73.45 H new ATOM 0 HE21 GLN A 12 12.317 -1.767 -6.739 1.00 41.12 H new ATOM 0 HE22 GLN A 12 13.683 -0.997 -7.553 1.00 41.12 H new ATOM 162 N THR A 13 12.725 -3.983 -1.861 1.00 32.41 N ATOM 163 CA THR A 13 12.039 -3.953 -0.575 1.00 45.21 C ATOM 164 C THR A 13 11.183 -2.699 -0.438 1.00 63.01 C ATOM 165 O THR A 13 11.674 -1.580 -0.592 1.00 12.04 O ATOM 166 CB THR A 13 13.039 -4.009 0.596 1.00 51.43 C ATOM 167 OG1 THR A 13 14.118 -3.096 0.363 1.00 74.11 O ATOM 168 CG2 THR A 13 13.588 -5.416 0.772 1.00 70.32 C ATOM 0 H THR A 13 13.347 -3.192 -2.026 1.00 32.41 H new ATOM 0 HA THR A 13 11.397 -4.833 -0.538 1.00 45.21 H new ATOM 0 HB THR A 13 12.513 -3.725 1.508 1.00 51.43 H new ATOM 0 HG1 THR A 13 14.748 -3.136 1.112 1.00 74.11 H new ATOM 0 HG21 THR A 13 14.292 -5.431 1.604 1.00 70.32 H new ATOM 0 HG22 THR A 13 12.768 -6.103 0.978 1.00 70.32 H new ATOM 0 HG23 THR A 13 14.099 -5.724 -0.140 1.00 70.32 H new ATOM 176 N CYS A 14 9.901 -2.893 -0.148 1.00 2.53 N ATOM 177 CA CYS A 14 8.976 -1.777 0.011 1.00 73.35 C ATOM 178 C CYS A 14 9.323 -0.954 1.247 1.00 13.25 C ATOM 179 O CYS A 14 9.459 -1.491 2.347 1.00 71.51 O ATOM 180 CB CYS A 14 7.538 -2.291 0.113 1.00 1.01 C ATOM 181 SG CYS A 14 6.296 -0.980 0.353 1.00 33.51 S ATOM 0 H CYS A 14 9.479 -3.812 -0.018 1.00 2.53 H new ATOM 0 HA CYS A 14 9.065 -1.136 -0.866 1.00 73.35 H new ATOM 0 HB2 CYS A 14 7.296 -2.844 -0.794 1.00 1.01 H new ATOM 0 HB3 CYS A 14 7.473 -2.995 0.943 1.00 1.01 H new ATOM 186 N CYS A 15 9.464 0.354 1.060 1.00 42.10 N ATOM 187 CA CYS A 15 9.795 1.253 2.159 1.00 43.22 C ATOM 188 C CYS A 15 8.785 2.393 2.253 1.00 73.34 C ATOM 189 O CYS A 15 7.950 2.570 1.365 1.00 11.43 O ATOM 190 CB CYS A 15 11.204 1.820 1.974 1.00 2.44 C ATOM 191 SG CYS A 15 12.463 0.567 1.572 1.00 44.14 S ATOM 0 H CYS A 15 9.354 0.815 0.157 1.00 42.10 H new ATOM 0 HA CYS A 15 9.759 0.682 3.086 1.00 43.22 H new ATOM 0 HB2 CYS A 15 11.182 2.566 1.179 1.00 2.44 H new ATOM 0 HB3 CYS A 15 11.499 2.336 2.888 1.00 2.44 H new ATOM 196 N ARG A 16 8.867 3.162 3.333 1.00 30.45 N ATOM 197 CA ARG A 16 7.960 4.283 3.544 1.00 14.21 C ATOM 198 C ARG A 16 8.581 5.586 3.049 1.00 25.15 C ATOM 199 O ARG A 16 9.306 6.257 3.783 1.00 41.44 O ATOM 200 CB ARG A 16 7.603 4.407 5.027 1.00 73.45 C ATOM 201 CG ARG A 16 6.244 5.041 5.275 1.00 31.41 C ATOM 202 CD ARG A 16 6.273 6.539 5.018 1.00 73.04 C ATOM 203 NE ARG A 16 5.166 7.229 5.675 1.00 22.22 N ATOM 204 CZ ARG A 16 5.088 8.550 5.790 1.00 23.15 C ATOM 205 NH1 ARG A 16 6.047 9.320 5.294 1.00 20.43 N ATOM 206 NH2 ARG A 16 4.049 9.104 6.403 1.00 64.53 N ATOM 0 H ARG A 16 9.553 3.029 4.076 1.00 30.45 H new ATOM 0 HA ARG A 16 7.051 4.094 2.973 1.00 14.21 H new ATOM 0 HB2 ARG A 16 7.620 3.416 5.480 1.00 73.45 H new ATOM 0 HB3 ARG A 16 8.368 5.000 5.528 1.00 73.45 H new ATOM 0 HG2 ARG A 16 5.500 4.574 4.629 1.00 31.41 H new ATOM 0 HG3 ARG A 16 5.936 4.853 6.304 1.00 31.41 H new ATOM 0 HD2 ARG A 16 7.218 6.949 5.374 1.00 73.04 H new ATOM 0 HD3 ARG A 16 6.229 6.723 3.945 1.00 73.04 H new ATOM 0 HE ARG A 16 4.411 6.666 6.067 1.00 22.22 H new ATOM 0 HH11 ARG A 16 6.847 8.898 4.823 1.00 20.43 H new ATOM 0 HH12 ARG A 16 5.984 10.334 5.384 1.00 20.43 H new ATOM 0 HH21 ARG A 16 3.310 8.515 6.786 1.00 64.53 H new ATOM 0 HH22 ARG A 16 3.990 10.119 6.491 1.00 64.53 H new ATOM 220 N GLY A 17 8.293 5.937 1.800 1.00 70.53 N ATOM 221 CA GLY A 17 8.832 7.157 1.228 1.00 22.33 C ATOM 222 C GLY A 17 8.313 8.400 1.922 1.00 4.52 C ATOM 223 O GLY A 17 7.332 8.343 2.665 1.00 64.21 O ATOM 0 H GLY A 17 7.695 5.398 1.173 1.00 70.53 H new ATOM 0 HA2 GLY A 17 9.920 7.136 1.293 1.00 22.33 H new ATOM 0 HA3 GLY A 17 8.577 7.202 0.169 1.00 22.33 H new ATOM 227 N LEU A 18 8.973 9.528 1.682 1.00 1.34 N ATOM 228 CA LEU A 18 8.574 10.792 2.291 1.00 11.44 C ATOM 229 C LEU A 18 7.092 11.067 2.055 1.00 21.31 C ATOM 230 O LEU A 18 6.417 11.656 2.900 1.00 75.43 O ATOM 231 CB LEU A 18 9.413 11.940 1.727 1.00 10.33 C ATOM 232 CG LEU A 18 9.068 12.389 0.307 1.00 15.51 C ATOM 233 CD1 LEU A 18 9.711 13.733 0.001 1.00 64.34 C ATOM 234 CD2 LEU A 18 9.507 11.342 -0.705 1.00 70.23 C ATOM 0 H LEU A 18 9.787 9.593 1.070 1.00 1.34 H new ATOM 0 HA LEU A 18 8.745 10.719 3.365 1.00 11.44 H new ATOM 0 HB2 LEU A 18 9.313 12.798 2.392 1.00 10.33 H new ATOM 0 HB3 LEU A 18 10.461 11.642 1.748 1.00 10.33 H new ATOM 0 HG LEU A 18 7.986 12.503 0.235 1.00 15.51 H new ATOM 0 HD11 LEU A 18 9.454 14.036 -1.014 1.00 64.34 H new ATOM 0 HD12 LEU A 18 9.346 14.480 0.706 1.00 64.34 H new ATOM 0 HD13 LEU A 18 10.794 13.647 0.091 1.00 64.34 H new ATOM 0 HD21 LEU A 18 9.253 11.679 -1.710 1.00 70.23 H new ATOM 0 HD22 LEU A 18 10.585 11.195 -0.633 1.00 70.23 H new ATOM 0 HD23 LEU A 18 8.998 10.400 -0.499 1.00 70.23 H new ATOM 246 N HIS A 19 6.592 10.634 0.902 1.00 51.10 N ATOM 247 CA HIS A 19 5.189 10.831 0.556 1.00 73.54 C ATOM 248 C HIS A 19 4.301 9.838 1.301 1.00 1.51 C ATOM 249 O HIS A 19 3.208 10.183 1.748 1.00 20.24 O ATOM 250 CB HIS A 19 4.988 10.679 -0.953 1.00 12.25 C ATOM 251 CG HIS A 19 3.583 10.945 -1.399 1.00 62.13 C ATOM 252 ND1 HIS A 19 2.617 9.963 -1.469 1.00 43.34 N ATOM 253 CD2 HIS A 19 2.983 12.091 -1.799 1.00 31.55 C ATOM 254 CE1 HIS A 19 1.484 10.493 -1.894 1.00 42.21 C ATOM 255 NE2 HIS A 19 1.679 11.783 -2.101 1.00 1.23 N ATOM 0 H HIS A 19 7.137 10.145 0.192 1.00 51.10 H new ATOM 0 HA HIS A 19 4.905 11.840 0.854 1.00 73.54 H new ATOM 0 HB2 HIS A 19 5.661 11.362 -1.472 1.00 12.25 H new ATOM 0 HB3 HIS A 19 5.269 9.668 -1.249 1.00 12.25 H new ATOM 0 HD2 HIS A 19 3.444 13.065 -1.868 1.00 31.55 H new ATOM 0 HE1 HIS A 19 0.556 9.962 -2.046 1.00 42.21 H new ATOM 0 HE2 HIS A 19 0.975 12.443 -2.432 1.00 1.23 H new ATOM 263 N GLY A 20 4.779 8.604 1.430 1.00 3.52 N ATOM 264 CA GLY A 20 4.016 7.582 2.121 1.00 21.31 C ATOM 265 C GLY A 20 4.444 6.179 1.735 1.00 13.54 C ATOM 266 O GLY A 20 4.711 5.345 2.600 1.00 33.50 O ATOM 0 H GLY A 20 5.681 8.294 1.068 1.00 3.52 H new ATOM 0 HA2 GLY A 20 4.133 7.711 3.197 1.00 21.31 H new ATOM 0 HA3 GLY A 20 2.957 7.710 1.897 1.00 21.31 H new ATOM 270 N TYR A 21 4.507 5.919 0.434 1.00 5.15 N ATOM 271 CA TYR A 21 4.902 4.607 -0.064 1.00 35.31 C ATOM 272 C TYR A 21 5.987 4.732 -1.129 1.00 31.33 C ATOM 273 O TYR A 21 5.989 5.672 -1.922 1.00 73.44 O ATOM 274 CB TYR A 21 3.690 3.871 -0.639 1.00 12.32 C ATOM 275 CG TYR A 21 2.487 3.878 0.277 1.00 14.50 C ATOM 276 CD1 TYR A 21 1.259 4.360 -0.160 1.00 0.41 C ATOM 277 CD2 TYR A 21 2.578 3.402 1.579 1.00 14.12 C ATOM 278 CE1 TYR A 21 0.158 4.369 0.674 1.00 55.42 C ATOM 279 CE2 TYR A 21 1.481 3.406 2.419 1.00 31.04 C ATOM 280 CZ TYR A 21 0.273 3.891 1.962 1.00 4.13 C ATOM 281 OH TYR A 21 -0.822 3.897 2.795 1.00 1.13 O ATOM 0 H TYR A 21 4.290 6.599 -0.294 1.00 5.15 H new ATOM 0 HA TYR A 21 5.304 4.035 0.772 1.00 35.31 H new ATOM 0 HB2 TYR A 21 3.415 4.328 -1.590 1.00 12.32 H new ATOM 0 HB3 TYR A 21 3.969 2.839 -0.851 1.00 12.32 H new ATOM 0 HD1 TYR A 21 1.164 4.734 -1.169 1.00 0.41 H new ATOM 0 HD2 TYR A 21 3.522 3.022 1.941 1.00 14.12 H new ATOM 0 HE1 TYR A 21 -0.789 4.749 0.319 1.00 55.42 H new ATOM 0 HE2 TYR A 21 1.569 3.031 3.428 1.00 31.04 H new ATOM 0 HH TYR A 21 -0.572 3.526 3.667 1.00 1.13 H new ATOM 291 N GLY A 22 6.910 3.775 -1.139 1.00 31.40 N ATOM 292 CA GLY A 22 7.988 3.794 -2.110 1.00 3.41 C ATOM 293 C GLY A 22 8.980 2.667 -1.898 1.00 53.44 C ATOM 294 O GLY A 22 9.522 2.505 -0.805 1.00 20.51 O ATOM 0 H GLY A 22 6.930 2.987 -0.492 1.00 31.40 H new ATOM 0 HA2 GLY A 22 7.570 3.722 -3.114 1.00 3.41 H new ATOM 0 HA3 GLY A 22 8.510 4.749 -2.050 1.00 3.41 H new ATOM 298 N CYS A 23 9.217 1.886 -2.946 1.00 72.44 N ATOM 299 CA CYS A 23 10.148 0.766 -2.871 1.00 13.21 C ATOM 300 C CYS A 23 11.592 1.255 -2.934 1.00 61.31 C ATOM 301 O CYS A 23 11.902 2.222 -3.631 1.00 23.43 O ATOM 302 CB CYS A 23 9.882 -0.223 -4.008 1.00 1.33 C ATOM 303 SG CYS A 23 8.503 -1.369 -3.689 1.00 14.10 S ATOM 0 H CYS A 23 8.777 2.008 -3.858 1.00 72.44 H new ATOM 0 HA CYS A 23 9.995 0.261 -1.917 1.00 13.21 H new ATOM 0 HB2 CYS A 23 9.672 0.336 -4.920 1.00 1.33 H new ATOM 0 HB3 CYS A 23 10.787 -0.802 -4.190 1.00 1.33 H new ATOM 308 N CYS A 24 12.472 0.579 -2.202 1.00 14.51 N ATOM 309 CA CYS A 24 13.883 0.943 -2.173 1.00 41.24 C ATOM 310 C CYS A 24 14.666 0.170 -3.231 1.00 33.54 C ATOM 311 O CYS A 24 15.652 0.667 -3.774 1.00 70.01 O ATOM 312 CB CYS A 24 14.473 0.674 -0.788 1.00 31.43 C ATOM 313 SG CYS A 24 13.827 1.765 0.520 1.00 20.34 S ATOM 0 H CYS A 24 12.232 -0.224 -1.621 1.00 14.51 H new ATOM 0 HA CYS A 24 13.962 2.008 -2.393 1.00 41.24 H new ATOM 0 HB2 CYS A 24 14.272 -0.362 -0.514 1.00 31.43 H new ATOM 0 HB3 CYS A 24 15.556 0.786 -0.838 1.00 31.43 H new TER 318 CYS A 24