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+ -131:sc= 0.107 (180deg=-2.42!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0964 USER MOD Single : A 12 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.21) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.176 0.865 -1.496 1.00 74.02 N ATOM 2 CA CYS A 1 2.781 0.211 -2.650 1.00 21.22 C ATOM 3 C CYS A 1 1.947 -0.987 -3.096 1.00 0.30 C ATOM 4 O CYS A 1 2.422 -2.122 -3.095 1.00 42.24 O ATOM 5 CB CYS A 1 4.205 -0.241 -2.318 1.00 14.45 C ATOM 6 SG CYS A 1 4.331 -1.247 -0.804 1.00 63.25 S ATOM 0 H1 CYS A 1 2.122 1.889 -1.667 1.00 74.02 H new ATOM 0 H2 CYS A 1 1.219 0.488 -1.346 1.00 74.02 H new ATOM 0 H3 CYS A 1 2.756 0.685 -0.651 1.00 74.02 H new ATOM 0 HA CYS A 1 2.816 0.932 -3.467 1.00 21.22 H new ATOM 0 HB2 CYS A 1 4.597 -0.816 -3.157 1.00 14.45 H new ATOM 0 HB3 CYS A 1 4.839 0.639 -2.210 1.00 14.45 H new ATOM 11 N ALA A 2 0.701 -0.724 -3.476 1.00 60.14 N ATOM 12 CA ALA A 2 -0.198 -1.779 -3.927 1.00 55.21 C ATOM 13 C ALA A 2 0.262 -2.361 -5.259 1.00 50.12 C ATOM 14 O ALA A 2 0.419 -3.574 -5.396 1.00 73.42 O ATOM 15 CB ALA A 2 -1.619 -1.247 -4.044 1.00 50.43 C ATOM 0 H ALA A 2 0.291 0.210 -3.480 1.00 60.14 H new ATOM 0 HA ALA A 2 -0.180 -2.578 -3.186 1.00 55.21 H new ATOM 0 HB1 ALA A 2 -2.280 -2.045 -4.382 1.00 50.43 H new ATOM 0 HB2 ALA A 2 -1.954 -0.886 -3.071 1.00 50.43 H new ATOM 0 HB3 ALA A 2 -1.643 -0.428 -4.763 1.00 50.43 H new ATOM 21 N ASP A 3 0.476 -1.489 -6.238 1.00 43.20 N ATOM 22 CA ASP A 3 0.919 -1.917 -7.560 1.00 3.31 C ATOM 23 C ASP A 3 2.435 -2.080 -7.598 1.00 65.33 C ATOM 24 O ASP A 3 2.958 -2.954 -8.289 1.00 70.51 O ATOM 25 CB ASP A 3 0.476 -0.908 -8.621 1.00 74.50 C ATOM 26 CG ASP A 3 0.971 0.494 -8.330 1.00 1.42 C ATOM 27 OD1 ASP A 3 0.439 1.130 -7.395 1.00 70.14 O ATOM 28 OD2 ASP A 3 1.892 0.956 -9.036 1.00 14.44 O ATOM 0 H ASP A 3 0.350 -0.481 -6.141 1.00 43.20 H new ATOM 0 HA ASP A 3 0.462 -2.883 -7.775 1.00 3.31 H new ATOM 0 HB2 ASP A 3 0.845 -1.225 -9.596 1.00 74.50 H new ATOM 0 HB3 ASP A 3 -0.612 -0.901 -8.679 1.00 74.50 H new ATOM 33 N ALA A 4 3.136 -1.232 -6.852 1.00 61.53 N ATOM 34 CA ALA A 4 4.592 -1.284 -6.800 1.00 51.34 C ATOM 35 C ALA A 4 5.081 -2.699 -6.511 1.00 45.41 C ATOM 36 O ALA A 4 6.149 -3.103 -6.971 1.00 63.10 O ATOM 37 CB ALA A 4 5.117 -0.316 -5.750 1.00 30.30 C ATOM 0 H ALA A 4 2.719 -0.501 -6.276 1.00 61.53 H new ATOM 0 HA ALA A 4 4.977 -0.988 -7.776 1.00 51.34 H new ATOM 0 HB1 ALA A 4 6.206 -0.365 -5.722 1.00 30.30 H new ATOM 0 HB2 ALA A 4 4.806 0.698 -6.002 1.00 30.30 H new ATOM 0 HB3 ALA A 4 4.716 -0.586 -4.773 1.00 30.30 H new ATOM 43 N VAL A 5 4.294 -3.447 -5.745 1.00 61.31 N ATOM 44 CA VAL A 5 4.648 -4.818 -5.395 1.00 15.35 C ATOM 45 C VAL A 5 5.036 -5.619 -6.632 1.00 54.12 C ATOM 46 O VAL A 5 5.877 -6.515 -6.566 1.00 21.24 O ATOM 47 CB VAL A 5 3.486 -5.531 -4.678 1.00 74.11 C ATOM 48 CG1 VAL A 5 2.318 -5.740 -5.631 1.00 24.22 C ATOM 49 CG2 VAL A 5 3.953 -6.856 -4.096 1.00 31.45 C ATOM 0 H VAL A 5 3.407 -3.127 -5.355 1.00 61.31 H new ATOM 0 HA VAL A 5 5.502 -4.762 -4.720 1.00 15.35 H new ATOM 0 HB VAL A 5 3.146 -4.899 -3.857 1.00 74.11 H new ATOM 0 HG11 VAL A 5 1.507 -6.245 -5.107 1.00 24.22 H new ATOM 0 HG12 VAL A 5 1.969 -4.774 -5.996 1.00 24.22 H new ATOM 0 HG13 VAL A 5 2.641 -6.351 -6.474 1.00 24.22 H new ATOM 0 HG21 VAL A 5 3.120 -7.346 -3.593 1.00 31.45 H new ATOM 0 HG22 VAL A 5 4.320 -7.496 -4.898 1.00 31.45 H new ATOM 0 HG23 VAL A 5 4.754 -6.676 -3.379 1.00 31.45 H new ATOM 59 N TYR A 6 4.417 -5.290 -7.761 1.00 3.22 N ATOM 60 CA TYR A 6 4.696 -5.980 -9.014 1.00 64.05 C ATOM 61 C TYR A 6 6.195 -6.007 -9.300 1.00 30.15 C ATOM 62 O TYR A 6 6.804 -7.074 -9.386 1.00 3.21 O ATOM 63 CB TYR A 6 3.958 -5.302 -10.170 1.00 3.42 C ATOM 64 CG TYR A 6 2.577 -5.863 -10.418 1.00 54.03 C ATOM 65 CD1 TYR A 6 2.349 -6.776 -11.441 1.00 25.05 C ATOM 66 CD2 TYR A 6 1.498 -5.481 -9.630 1.00 1.32 C ATOM 67 CE1 TYR A 6 1.088 -7.291 -11.671 1.00 45.35 C ATOM 68 CE2 TYR A 6 0.234 -5.991 -9.853 1.00 31.44 C ATOM 69 CZ TYR A 6 0.034 -6.896 -10.875 1.00 1.52 C ATOM 70 OH TYR A 6 -1.223 -7.407 -11.101 1.00 32.02 O ATOM 0 H TYR A 6 3.719 -4.550 -7.833 1.00 3.22 H new ATOM 0 HA TYR A 6 4.344 -7.007 -8.919 1.00 64.05 H new ATOM 0 HB2 TYR A 6 3.876 -4.235 -9.962 1.00 3.42 H new ATOM 0 HB3 TYR A 6 4.551 -5.404 -11.079 1.00 3.42 H new ATOM 0 HD1 TYR A 6 3.172 -7.088 -12.067 1.00 25.05 H new ATOM 0 HD2 TYR A 6 1.651 -4.773 -8.829 1.00 1.32 H new ATOM 0 HE1 TYR A 6 0.929 -8.000 -12.470 1.00 45.35 H new ATOM 0 HE2 TYR A 6 -0.593 -5.683 -9.231 1.00 31.44 H new ATOM 0 HH TYR A 6 -1.852 -7.028 -10.452 1.00 32.02 H new ATOM 80 N THR A 7 6.785 -4.824 -9.445 1.00 34.34 N ATOM 81 CA THR A 7 8.211 -4.710 -9.720 1.00 61.23 C ATOM 82 C THR A 7 9.039 -5.059 -8.489 1.00 31.03 C ATOM 83 O THR A 7 10.033 -5.780 -8.580 1.00 3.41 O ATOM 84 CB THR A 7 8.581 -3.290 -10.188 1.00 40.01 C ATOM 85 OG1 THR A 7 8.404 -2.359 -9.114 1.00 63.15 O ATOM 86 CG2 THR A 7 7.726 -2.871 -11.375 1.00 25.41 C ATOM 0 H THR A 7 6.296 -3.931 -9.376 1.00 34.34 H new ATOM 0 HA THR A 7 8.436 -5.418 -10.518 1.00 61.23 H new ATOM 0 HB THR A 7 9.626 -3.294 -10.497 1.00 40.01 H new ATOM 0 HG1 THR A 7 8.643 -1.459 -9.419 1.00 63.15 H new ATOM 0 HG21 THR A 7 8.006 -1.865 -11.688 1.00 25.41 H new ATOM 0 HG22 THR A 7 7.885 -3.565 -12.201 1.00 25.41 H new ATOM 0 HG23 THR A 7 6.674 -2.883 -11.088 1.00 25.41 H new ATOM 94 N CYS A 8 8.622 -4.544 -7.337 1.00 24.45 N ATOM 95 CA CYS A 8 9.325 -4.801 -6.085 1.00 70.53 C ATOM 96 C CYS A 8 9.532 -6.299 -5.876 1.00 4.35 C ATOM 97 O CYS A 8 10.558 -6.725 -5.346 1.00 24.44 O ATOM 98 CB CYS A 8 8.545 -4.214 -4.908 1.00 14.31 C ATOM 99 SG CYS A 8 8.390 -2.399 -4.950 1.00 24.01 S ATOM 0 H CYS A 8 7.801 -3.946 -7.244 1.00 24.45 H new ATOM 0 HA CYS A 8 10.302 -4.321 -6.140 1.00 70.53 H new ATOM 0 HB2 CYS A 8 7.547 -4.653 -4.892 1.00 14.31 H new ATOM 0 HB3 CYS A 8 9.036 -4.505 -3.979 1.00 14.31 H new ATOM 104 N ARG A 9 8.551 -7.091 -6.295 1.00 42.23 N ATOM 105 CA ARG A 9 8.625 -8.540 -6.153 1.00 3.21 C ATOM 106 C ARG A 9 9.933 -9.077 -6.728 1.00 53.42 C ATOM 107 O ARG A 9 10.510 -10.027 -6.202 1.00 20.24 O ATOM 108 CB ARG A 9 7.438 -9.204 -6.852 1.00 15.31 C ATOM 109 CG ARG A 9 6.228 -9.392 -5.951 1.00 11.31 C ATOM 110 CD ARG A 9 6.293 -10.712 -5.199 1.00 60.13 C ATOM 111 NE ARG A 9 5.036 -11.019 -4.522 1.00 2.33 N ATOM 112 CZ ARG A 9 4.849 -12.100 -3.774 1.00 24.44 C ATOM 113 NH1 ARG A 9 5.833 -12.974 -3.608 1.00 2.43 N ATOM 114 NH2 ARG A 9 3.677 -12.310 -3.189 1.00 52.02 N ATOM 0 H ARG A 9 7.695 -6.754 -6.736 1.00 42.23 H new ATOM 0 HA ARG A 9 8.591 -8.777 -5.090 1.00 3.21 H new ATOM 0 HB2 ARG A 9 7.149 -8.600 -7.712 1.00 15.31 H new ATOM 0 HB3 ARG A 9 7.750 -10.176 -7.235 1.00 15.31 H new ATOM 0 HG2 ARG A 9 6.172 -8.569 -5.239 1.00 11.31 H new ATOM 0 HG3 ARG A 9 5.318 -9.358 -6.550 1.00 11.31 H new ATOM 0 HD2 ARG A 9 6.535 -11.515 -5.896 1.00 60.13 H new ATOM 0 HD3 ARG A 9 7.099 -10.672 -4.466 1.00 60.13 H new ATOM 0 HE ARG A 9 4.259 -10.367 -4.630 1.00 2.33 H new ATOM 0 HH11 ARG A 9 6.736 -12.816 -4.055 1.00 2.43 H new ATOM 0 HH12 ARG A 9 5.687 -13.804 -3.033 1.00 2.43 H new ATOM 0 HH21 ARG A 9 2.918 -11.640 -3.313 1.00 52.02 H new ATOM 0 HH22 ARG A 9 3.535 -13.141 -2.615 1.00 52.02 H new ATOM 128 N ALA A 10 10.393 -8.461 -7.812 1.00 41.32 N ATOM 129 CA ALA A 10 11.632 -8.875 -8.458 1.00 23.40 C ATOM 130 C ALA A 10 12.795 -8.866 -7.471 1.00 62.35 C ATOM 131 O ALA A 10 13.505 -9.860 -7.325 1.00 45.00 O ATOM 132 CB ALA A 10 11.937 -7.973 -9.644 1.00 50.42 C ATOM 0 H ALA A 10 9.926 -7.673 -8.261 1.00 41.32 H new ATOM 0 HA ALA A 10 11.502 -9.896 -8.817 1.00 23.40 H new ATOM 0 HB1 ALA A 10 12.865 -8.294 -10.116 1.00 50.42 H new ATOM 0 HB2 ALA A 10 11.123 -8.033 -10.366 1.00 50.42 H new ATOM 0 HB3 ALA A 10 12.042 -6.944 -9.301 1.00 50.42 H new ATOM 138 N GLY A 11 12.984 -7.736 -6.797 1.00 23.11 N ATOM 139 CA GLY A 11 14.063 -7.619 -5.833 1.00 62.14 C ATOM 140 C GLY A 11 14.086 -6.266 -5.150 1.00 30.31 C ATOM 141 O GLY A 11 15.045 -5.508 -5.293 1.00 72.31 O ATOM 0 H GLY A 11 12.410 -6.900 -6.901 1.00 23.11 H new ATOM 0 HA2 GLY A 11 13.960 -8.401 -5.080 1.00 62.14 H new ATOM 0 HA3 GLY A 11 15.015 -7.785 -6.336 1.00 62.14 H new ATOM 145 N GLN A 12 13.027 -5.963 -4.407 1.00 13.42 N ATOM 146 CA GLN A 12 12.929 -4.690 -3.701 1.00 73.40 C ATOM 147 C GLN A 12 11.898 -4.768 -2.579 1.00 63.13 C ATOM 148 O GLN A 12 10.964 -5.568 -2.634 1.00 75.11 O ATOM 149 CB GLN A 12 12.557 -3.570 -4.674 1.00 61.44 C ATOM 150 CG GLN A 12 13.696 -2.602 -4.950 1.00 55.44 C ATOM 151 CD GLN A 12 14.292 -2.781 -6.332 1.00 42.14 C ATOM 152 OE1 GLN A 12 15.501 -2.965 -6.480 1.00 73.43 O ATOM 153 NE2 GLN A 12 13.446 -2.728 -7.354 1.00 50.44 N ATOM 0 H GLN A 12 12.225 -6.580 -4.278 1.00 13.42 H new ATOM 0 HA GLN A 12 13.902 -4.471 -3.261 1.00 73.40 H new ATOM 0 HB2 GLN A 12 12.230 -4.011 -5.615 1.00 61.44 H new ATOM 0 HB3 GLN A 12 11.710 -3.016 -4.270 1.00 61.44 H new ATOM 0 HG2 GLN A 12 13.332 -1.580 -4.845 1.00 55.44 H new ATOM 0 HG3 GLN A 12 14.476 -2.742 -4.201 1.00 55.44 H new ATOM 0 HE21 GLN A 12 12.452 -2.574 -7.186 1.00 50.44 H new ATOM 0 HE22 GLN A 12 13.790 -2.842 -8.307 1.00 50.44 H new ATOM 162 N THR A 13 12.075 -3.932 -1.561 1.00 51.20 N ATOM 163 CA THR A 13 11.162 -3.907 -0.425 1.00 52.34 C ATOM 164 C THR A 13 10.434 -2.571 -0.335 1.00 12.53 C ATOM 165 O THR A 13 10.924 -1.551 -0.821 1.00 13.44 O ATOM 166 CB THR A 13 11.905 -4.164 0.899 1.00 61.41 C ATOM 167 OG1 THR A 13 13.056 -4.984 0.664 1.00 55.14 O ATOM 168 CG2 THR A 13 10.992 -4.842 1.909 1.00 14.12 C ATOM 0 H THR A 13 12.843 -3.263 -1.500 1.00 51.20 H new ATOM 0 HA THR A 13 10.436 -4.704 -0.586 1.00 52.34 H new ATOM 0 HB THR A 13 12.220 -3.203 1.305 1.00 61.41 H new ATOM 0 HG1 THR A 13 13.524 -5.141 1.511 1.00 55.14 H new ATOM 0 HG21 THR A 13 11.539 -5.013 2.836 1.00 14.12 H new ATOM 0 HG22 THR A 13 10.132 -4.203 2.108 1.00 14.12 H new ATOM 0 HG23 THR A 13 10.650 -5.796 1.508 1.00 14.12 H new ATOM 176 N CYS A 14 9.262 -2.582 0.291 1.00 54.00 N ATOM 177 CA CYS A 14 8.465 -1.371 0.446 1.00 1.21 C ATOM 178 C CYS A 14 8.996 -0.514 1.592 1.00 51.34 C ATOM 179 O CYS A 14 9.301 -1.021 2.671 1.00 5.14 O ATOM 180 CB CYS A 14 6.999 -1.728 0.699 1.00 61.31 C ATOM 181 SG CYS A 14 5.830 -0.384 0.319 1.00 12.00 S ATOM 0 H CYS A 14 8.843 -3.417 0.700 1.00 54.00 H new ATOM 0 HA CYS A 14 8.538 -0.798 -0.478 1.00 1.21 H new ATOM 0 HB2 CYS A 14 6.740 -2.601 0.099 1.00 61.31 H new ATOM 0 HB3 CYS A 14 6.881 -2.013 1.744 1.00 61.31 H new ATOM 186 N CYS A 15 9.103 0.788 1.349 1.00 51.34 N ATOM 187 CA CYS A 15 9.597 1.717 2.358 1.00 14.10 C ATOM 188 C CYS A 15 8.665 2.918 2.494 1.00 32.14 C ATOM 189 O CYS A 15 7.833 3.173 1.624 1.00 52.04 O ATOM 190 CB CYS A 15 11.007 2.190 2.000 1.00 52.12 C ATOM 191 SG CYS A 15 12.200 0.839 1.737 1.00 31.11 S ATOM 0 H CYS A 15 8.854 1.224 0.461 1.00 51.34 H new ATOM 0 HA CYS A 15 9.629 1.193 3.313 1.00 14.10 H new ATOM 0 HB2 CYS A 15 10.956 2.797 1.096 1.00 52.12 H new ATOM 0 HB3 CYS A 15 11.375 2.836 2.797 1.00 52.12 H new ATOM 196 N ARG A 16 8.811 3.651 3.593 1.00 50.51 N ATOM 197 CA ARG A 16 7.982 4.824 3.844 1.00 5.52 C ATOM 198 C ARG A 16 8.526 6.043 3.104 1.00 62.23 C ATOM 199 O ARG A 16 9.242 6.863 3.678 1.00 72.43 O ATOM 200 CB ARG A 16 7.914 5.115 5.345 1.00 71.14 C ATOM 201 CG ARG A 16 6.877 6.163 5.715 1.00 23.23 C ATOM 202 CD ARG A 16 6.989 6.564 7.178 1.00 60.01 C ATOM 203 NE ARG A 16 8.082 7.506 7.405 1.00 33.11 N ATOM 204 CZ ARG A 16 8.046 8.778 7.025 1.00 42.21 C ATOM 205 NH1 ARG A 16 6.978 9.258 6.403 1.00 44.05 N ATOM 206 NH2 ARG A 16 9.080 9.574 7.268 1.00 63.54 N ATOM 0 H ARG A 16 9.495 3.454 4.323 1.00 50.51 H new ATOM 0 HA ARG A 16 6.978 4.614 3.475 1.00 5.52 H new ATOM 0 HB2 ARG A 16 7.689 4.190 5.876 1.00 71.14 H new ATOM 0 HB3 ARG A 16 8.894 5.449 5.687 1.00 71.14 H new ATOM 0 HG2 ARG A 16 7.006 7.043 5.084 1.00 23.23 H new ATOM 0 HG3 ARG A 16 5.878 5.774 5.519 1.00 23.23 H new ATOM 0 HD2 ARG A 16 6.050 7.012 7.504 1.00 60.01 H new ATOM 0 HD3 ARG A 16 7.145 5.674 7.787 1.00 60.01 H new ATOM 0 HE ARG A 16 8.918 7.168 7.881 1.00 33.11 H new ATOM 0 HH11 ARG A 16 6.181 8.650 6.215 1.00 44.05 H new ATOM 0 HH12 ARG A 16 6.953 10.235 6.112 1.00 44.05 H new ATOM 0 HH21 ARG A 16 9.903 9.209 7.747 1.00 63.54 H new ATOM 0 HH22 ARG A 16 9.051 10.551 6.976 1.00 63.54 H new ATOM 220 N GLY A 17 8.181 6.154 1.824 1.00 4.23 N ATOM 221 CA GLY A 17 8.644 7.274 1.026 1.00 1.41 C ATOM 222 C GLY A 17 8.168 8.608 1.568 1.00 65.12 C ATOM 223 O GLY A 17 7.492 8.663 2.596 1.00 42.42 O ATOM 0 H GLY A 17 7.590 5.488 1.326 1.00 4.23 H new ATOM 0 HA2 GLY A 17 9.733 7.267 0.993 1.00 1.41 H new ATOM 0 HA3 GLY A 17 8.293 7.156 0.001 1.00 1.41 H new ATOM 227 N LEU A 18 8.523 9.686 0.877 1.00 61.41 N ATOM 228 CA LEU A 18 8.129 11.026 1.295 1.00 4.54 C ATOM 229 C LEU A 18 6.611 11.151 1.367 1.00 72.22 C ATOM 230 O LEU A 18 6.057 11.545 2.394 1.00 42.44 O ATOM 231 CB LEU A 18 8.693 12.070 0.329 1.00 20.21 C ATOM 232 CG LEU A 18 10.193 11.983 0.048 1.00 64.55 C ATOM 233 CD1 LEU A 18 10.562 12.839 -1.154 1.00 72.10 C ATOM 234 CD2 LEU A 18 10.991 12.407 1.272 1.00 64.21 C ATOM 0 H LEU A 18 9.083 9.658 0.025 1.00 61.41 H new ATOM 0 HA LEU A 18 8.537 11.203 2.290 1.00 4.54 H new ATOM 0 HB2 LEU A 18 8.161 11.984 -0.618 1.00 20.21 H new ATOM 0 HB3 LEU A 18 8.475 13.061 0.729 1.00 20.21 H new ATOM 0 HG LEU A 18 10.440 10.946 -0.181 1.00 64.55 H new ATOM 0 HD11 LEU A 18 11.634 12.764 -1.339 1.00 72.10 H new ATOM 0 HD12 LEU A 18 10.017 12.489 -2.031 1.00 72.10 H new ATOM 0 HD13 LEU A 18 10.300 13.878 -0.955 1.00 72.10 H new ATOM 0 HD21 LEU A 18 12.057 12.339 1.053 1.00 64.21 H new ATOM 0 HD22 LEU A 18 10.739 13.435 1.532 1.00 64.21 H new ATOM 0 HD23 LEU A 18 10.750 11.751 2.109 1.00 64.21 H new ATOM 246 N HIS A 19 5.942 10.809 0.270 1.00 40.51 N ATOM 247 CA HIS A 19 4.486 10.880 0.209 1.00 44.10 C ATOM 248 C HIS A 19 3.854 9.980 1.266 1.00 1.24 C ATOM 249 O HIS A 19 3.044 10.431 2.075 1.00 20.23 O ATOM 250 CB HIS A 19 3.993 10.478 -1.181 1.00 71.21 C ATOM 251 CG HIS A 19 2.543 10.776 -1.412 1.00 24.14 C ATOM 252 ND1 HIS A 19 1.730 9.991 -2.201 1.00 33.43 N ATOM 253 CD2 HIS A 19 1.762 11.780 -0.950 1.00 33.11 C ATOM 254 CE1 HIS A 19 0.511 10.500 -2.216 1.00 33.52 C ATOM 255 NE2 HIS A 19 0.503 11.586 -1.464 1.00 63.41 N ATOM 0 H HIS A 19 6.385 10.480 -0.588 1.00 40.51 H new ATOM 0 HA HIS A 19 4.188 11.909 0.408 1.00 44.10 H new ATOM 0 HB2 HIS A 19 4.587 10.998 -1.933 1.00 71.21 H new ATOM 0 HB3 HIS A 19 4.163 9.411 -1.323 1.00 71.21 H new ATOM 0 HD2 HIS A 19 2.071 12.584 -0.299 1.00 33.11 H new ATOM 0 HE1 HIS A 19 -0.335 10.097 -2.752 1.00 33.52 H new ATOM 0 HE2 HIS A 19 -0.306 12.183 -1.293 1.00 63.41 H new ATOM 263 N GLY A 20 4.230 8.705 1.253 1.00 72.21 N ATOM 264 CA GLY A 20 3.689 7.762 2.215 1.00 70.04 C ATOM 265 C GLY A 20 4.186 6.349 1.983 1.00 34.32 C ATOM 266 O GLY A 20 4.651 5.687 2.911 1.00 1.04 O ATOM 0 H GLY A 20 4.899 8.308 0.594 1.00 72.21 H new ATOM 0 HA2 GLY A 20 3.960 8.079 3.222 1.00 70.04 H new ATOM 0 HA3 GLY A 20 2.600 7.775 2.159 1.00 70.04 H new ATOM 270 N TYR A 21 4.085 5.884 0.743 1.00 64.11 N ATOM 271 CA TYR A 21 4.524 4.538 0.393 1.00 4.22 C ATOM 272 C TYR A 21 5.448 4.565 -0.821 1.00 24.35 C ATOM 273 O TYR A 21 5.296 5.397 -1.713 1.00 54.14 O ATOM 274 CB TYR A 21 3.317 3.643 0.109 1.00 21.14 C ATOM 275 CG TYR A 21 2.664 3.093 1.358 1.00 65.25 C ATOM 276 CD1 TYR A 21 1.426 3.559 1.781 1.00 52.45 C ATOM 277 CD2 TYR A 21 3.287 2.108 2.114 1.00 35.42 C ATOM 278 CE1 TYR A 21 0.826 3.060 2.921 1.00 51.44 C ATOM 279 CE2 TYR A 21 2.693 1.602 3.255 1.00 65.23 C ATOM 280 CZ TYR A 21 1.463 2.081 3.654 1.00 44.51 C ATOM 281 OH TYR A 21 0.870 1.581 4.790 1.00 11.22 O ATOM 0 H TYR A 21 3.703 6.419 -0.037 1.00 64.11 H new ATOM 0 HA TYR A 21 5.078 4.132 1.240 1.00 4.22 H new ATOM 0 HB2 TYR A 21 2.579 4.211 -0.457 1.00 21.14 H new ATOM 0 HB3 TYR A 21 3.632 2.812 -0.522 1.00 21.14 H new ATOM 0 HD1 TYR A 21 0.924 4.325 1.209 1.00 52.45 H new ATOM 0 HD2 TYR A 21 4.251 1.731 1.805 1.00 35.42 H new ATOM 0 HE1 TYR A 21 -0.137 3.435 3.236 1.00 51.44 H new ATOM 0 HE2 TYR A 21 3.190 0.835 3.831 1.00 65.23 H new ATOM 0 HH TYR A 21 1.449 0.898 5.188 1.00 11.22 H new ATOM 291 N GLY A 22 6.409 3.645 -0.845 1.00 53.34 N ATOM 292 CA GLY A 22 7.344 3.579 -1.953 1.00 52.12 C ATOM 293 C GLY A 22 8.521 2.669 -1.664 1.00 43.25 C ATOM 294 O GLY A 22 9.152 2.772 -0.612 1.00 14.23 O ATOM 0 H GLY A 22 6.556 2.945 -0.118 1.00 53.34 H new ATOM 0 HA2 GLY A 22 6.824 3.224 -2.843 1.00 52.12 H new ATOM 0 HA3 GLY A 22 7.710 4.581 -2.176 1.00 52.12 H new ATOM 298 N CYS A 23 8.819 1.774 -2.600 1.00 52.14 N ATOM 299 CA CYS A 23 9.927 0.840 -2.441 1.00 51.24 C ATOM 300 C CYS A 23 11.264 1.575 -2.462 1.00 24.42 C ATOM 301 O CYS A 23 11.433 2.561 -3.179 1.00 14.30 O ATOM 302 CB CYS A 23 9.895 -0.215 -3.549 1.00 11.11 C ATOM 303 SG CYS A 23 8.886 -1.679 -3.152 1.00 53.34 S ATOM 0 H CYS A 23 8.308 1.676 -3.477 1.00 52.14 H new ATOM 0 HA CYS A 23 9.818 0.346 -1.475 1.00 51.24 H new ATOM 0 HB2 CYS A 23 9.510 0.242 -4.460 1.00 11.11 H new ATOM 0 HB3 CYS A 23 10.915 -0.536 -3.760 1.00 11.11 H new ATOM 308 N CYS A 24 12.213 1.086 -1.670 1.00 43.21 N ATOM 309 CA CYS A 24 13.536 1.695 -1.596 1.00 20.51 C ATOM 310 C CYS A 24 14.312 1.469 -2.891 1.00 12.15 C ATOM 311 O CYS A 24 15.541 1.536 -2.908 1.00 70.23 O ATOM 312 CB CYS A 24 14.319 1.121 -0.413 1.00 74.20 C ATOM 313 SG CYS A 24 13.891 1.867 1.193 1.00 21.51 S ATOM 0 H CYS A 24 12.090 0.270 -1.071 1.00 43.21 H new ATOM 0 HA CYS A 24 13.407 2.768 -1.452 1.00 20.51 H new ATOM 0 HB2 CYS A 24 14.143 0.047 -0.361 1.00 74.20 H new ATOM 0 HB3 CYS A 24 15.385 1.261 -0.594 1.00 74.20 H new TER 318 CYS A 24