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+ 139:sc= 0.0749 (180deg=0) 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= -0.269 K(o=-0.27,f=-0.89) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0533 X(o=-0.053,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.396 2.086 -0.338 1.00 21.32 N ATOM 2 CA CYS A 1 -1.019 1.654 -0.133 1.00 22.44 C ATOM 3 C CYS A 1 -0.071 2.393 -1.072 1.00 41.15 C ATOM 4 O CYS A 1 -0.478 2.953 -2.091 1.00 2.03 O ATOM 5 CB CYS A 1 -0.898 0.144 -0.352 1.00 44.32 C ATOM 6 SG CYS A 1 -1.204 -0.851 1.142 1.00 20.42 S ATOM 0 H1 CYS A 1 -3.028 1.261 -0.301 1.00 21.32 H new ATOM 0 H2 CYS A 1 -2.663 2.760 0.408 1.00 21.32 H new ATOM 0 H3 CYS A 1 -2.481 2.546 -1.267 1.00 21.32 H new ATOM 0 HA CYS A 1 -0.740 1.889 0.894 1.00 22.44 H new ATOM 0 HB2 CYS A 1 -1.603 -0.157 -1.127 1.00 44.32 H new ATOM 0 HB3 CYS A 1 0.101 -0.079 -0.726 1.00 44.32 H new ATOM 11 N PRO A 2 1.224 2.396 -0.724 1.00 65.13 N ATOM 12 CA PRO A 2 2.257 3.062 -1.523 1.00 65.34 C ATOM 13 C PRO A 2 2.514 2.351 -2.848 1.00 31.22 C ATOM 14 O PRO A 2 1.781 1.436 -3.225 1.00 14.45 O ATOM 15 CB PRO A 2 3.498 2.991 -0.629 1.00 60.35 C ATOM 16 CG PRO A 2 3.266 1.809 0.248 1.00 54.40 C ATOM 17 CD PRO A 2 1.780 1.749 0.476 1.00 65.32 C ATOM 0 HA PRO A 2 1.969 4.077 -1.796 1.00 65.34 H new ATOM 0 HB2 PRO A 2 4.406 2.873 -1.221 1.00 60.35 H new ATOM 0 HB3 PRO A 2 3.616 3.902 -0.042 1.00 60.35 H new ATOM 0 HG2 PRO A 2 3.626 0.895 -0.225 1.00 54.40 H new ATOM 0 HG3 PRO A 2 3.802 1.912 1.192 1.00 54.40 H new ATOM 0 HD2 PRO A 2 1.430 0.722 0.577 1.00 65.32 H new ATOM 0 HD3 PRO A 2 1.492 2.275 1.386 1.00 65.32 H new ATOM 25 N ASP A 3 3.558 2.776 -3.550 1.00 4.34 N ATOM 26 CA ASP A 3 3.912 2.179 -4.832 1.00 25.10 C ATOM 27 C ASP A 3 5.295 1.537 -4.769 1.00 71.12 C ATOM 28 O ASP A 3 6.252 2.003 -5.388 1.00 14.41 O ATOM 29 CB ASP A 3 3.877 3.235 -5.938 1.00 33.11 C ATOM 30 CG ASP A 3 2.464 3.667 -6.280 1.00 64.03 C ATOM 31 OD1 ASP A 3 1.518 3.165 -5.638 1.00 51.02 O ATOM 32 OD2 ASP A 3 2.306 4.508 -7.190 1.00 33.34 O ATOM 0 H ASP A 3 4.174 3.532 -3.253 1.00 4.34 H new ATOM 0 HA ASP A 3 3.180 1.403 -5.058 1.00 25.10 H new ATOM 0 HB2 ASP A 3 4.454 4.105 -5.625 1.00 33.11 H new ATOM 0 HB3 ASP A 3 4.359 2.838 -6.831 1.00 33.11 H new ATOM 37 N PRO A 4 5.405 0.441 -4.003 1.00 54.24 N ATOM 38 CA PRO A 4 6.666 -0.288 -3.841 1.00 11.01 C ATOM 39 C PRO A 4 7.082 -1.017 -5.114 1.00 43.30 C ATOM 40 O PRO A 4 6.484 -0.828 -6.173 1.00 44.44 O ATOM 41 CB PRO A 4 6.354 -1.292 -2.728 1.00 5.41 C ATOM 42 CG PRO A 4 4.879 -1.489 -2.797 1.00 45.14 C ATOM 43 CD PRO A 4 4.306 -0.171 -3.238 1.00 13.55 C ATOM 0 HA PRO A 4 7.496 0.380 -3.612 1.00 11.01 H new ATOM 0 HB2 PRO A 4 6.886 -2.231 -2.881 1.00 5.41 H new ATOM 0 HB3 PRO A 4 6.657 -0.909 -1.753 1.00 5.41 H new ATOM 0 HG2 PRO A 4 4.623 -2.281 -3.501 1.00 45.14 H new ATOM 0 HG3 PRO A 4 4.479 -1.784 -1.827 1.00 45.14 H new ATOM 0 HD2 PRO A 4 3.415 -0.305 -3.852 1.00 13.55 H new ATOM 0 HD3 PRO A 4 4.017 0.446 -2.387 1.00 13.55 H new ATOM 51 N VAL A 5 8.111 -1.851 -5.003 1.00 43.13 N ATOM 52 CA VAL A 5 8.607 -2.610 -6.146 1.00 13.54 C ATOM 53 C VAL A 5 7.502 -3.460 -6.761 1.00 74.24 C ATOM 54 O VAL A 5 6.584 -3.901 -6.069 1.00 11.32 O ATOM 55 CB VAL A 5 9.781 -3.523 -5.746 1.00 74.21 C ATOM 56 CG1 VAL A 5 9.312 -4.606 -4.786 1.00 72.35 C ATOM 57 CG2 VAL A 5 10.423 -4.136 -6.982 1.00 10.44 C ATOM 0 H VAL A 5 8.618 -2.018 -4.134 1.00 43.13 H new ATOM 0 HA VAL A 5 8.955 -1.885 -6.882 1.00 13.54 H new ATOM 0 HB VAL A 5 10.532 -2.919 -5.236 1.00 74.21 H new ATOM 0 HG11 VAL A 5 10.155 -5.241 -4.514 1.00 72.35 H new ATOM 0 HG12 VAL A 5 8.902 -4.144 -3.888 1.00 72.35 H new ATOM 0 HG13 VAL A 5 8.542 -5.210 -5.267 1.00 72.35 H new ATOM 0 HG21 VAL A 5 11.251 -4.778 -6.681 1.00 10.44 H new ATOM 0 HG22 VAL A 5 9.683 -4.727 -7.521 1.00 10.44 H new ATOM 0 HG23 VAL A 5 10.796 -3.343 -7.630 1.00 10.44 H new ATOM 67 N TYR A 6 7.596 -3.688 -8.067 1.00 21.14 N ATOM 68 CA TYR A 6 6.603 -4.485 -8.777 1.00 60.02 C ATOM 69 C TYR A 6 6.827 -5.975 -8.537 1.00 40.12 C ATOM 70 O TYR A 6 7.669 -6.601 -9.182 1.00 73.03 O ATOM 71 CB TYR A 6 6.655 -4.185 -10.276 1.00 63.01 C ATOM 72 CG TYR A 6 5.750 -3.050 -10.698 1.00 43.24 C ATOM 73 CD1 TYR A 6 6.261 -1.933 -11.348 1.00 5.44 C ATOM 74 CD2 TYR A 6 4.385 -3.094 -10.448 1.00 15.34 C ATOM 75 CE1 TYR A 6 5.439 -0.893 -11.735 1.00 14.43 C ATOM 76 CE2 TYR A 6 3.554 -2.059 -10.832 1.00 70.14 C ATOM 77 CZ TYR A 6 4.086 -0.961 -11.475 1.00 53.34 C ATOM 78 OH TYR A 6 3.262 0.073 -11.859 1.00 31.40 O ATOM 0 H TYR A 6 8.350 -3.332 -8.655 1.00 21.14 H new ATOM 0 HA TYR A 6 5.618 -4.218 -8.394 1.00 60.02 H new ATOM 0 HB2 TYR A 6 7.681 -3.943 -10.554 1.00 63.01 H new ATOM 0 HB3 TYR A 6 6.378 -5.083 -10.828 1.00 63.01 H new ATOM 0 HD1 TYR A 6 7.320 -1.877 -11.554 1.00 5.44 H new ATOM 0 HD2 TYR A 6 3.965 -3.952 -9.945 1.00 15.34 H new ATOM 0 HE1 TYR A 6 5.853 -0.032 -12.238 1.00 14.43 H new ATOM 0 HE2 TYR A 6 2.494 -2.110 -10.630 1.00 70.14 H new ATOM 0 HH TYR A 6 2.339 -0.132 -11.603 1.00 31.40 H new ATOM 88 N THR A 7 6.066 -6.538 -7.604 1.00 23.33 N ATOM 89 CA THR A 7 6.180 -7.954 -7.276 1.00 43.15 C ATOM 90 C THR A 7 4.813 -8.628 -7.266 1.00 10.32 C ATOM 91 O THR A 7 4.621 -9.677 -7.882 1.00 4.51 O ATOM 92 CB THR A 7 6.853 -8.161 -5.906 1.00 70.44 C ATOM 93 OG1 THR A 7 6.382 -7.181 -4.976 1.00 14.53 O ATOM 94 CG2 THR A 7 8.367 -8.067 -6.027 1.00 35.51 C ATOM 0 H THR A 7 5.364 -6.035 -7.062 1.00 23.33 H new ATOM 0 HA THR A 7 6.800 -8.409 -8.049 1.00 43.15 H new ATOM 0 HB THR A 7 6.594 -9.157 -5.546 1.00 70.44 H new ATOM 0 HG1 THR A 7 6.813 -7.321 -4.107 1.00 14.53 H new ATOM 0 HG21 THR A 7 8.820 -8.216 -5.047 1.00 35.51 H new ATOM 0 HG22 THR A 7 8.725 -8.834 -6.713 1.00 35.51 H new ATOM 0 HG23 THR A 7 8.641 -7.083 -6.407 1.00 35.51 H new ATOM 102 N CYS A 8 3.864 -8.019 -6.563 1.00 0.23 N ATOM 103 CA CYS A 8 2.513 -8.559 -6.472 1.00 21.33 C ATOM 104 C CYS A 8 1.767 -8.384 -7.791 1.00 62.54 C ATOM 105 O CYS A 8 2.341 -7.941 -8.786 1.00 71.45 O ATOM 106 CB CYS A 8 1.742 -7.873 -5.342 1.00 72.25 C ATOM 107 SG CYS A 8 2.497 -8.074 -3.697 1.00 62.00 S ATOM 0 H CYS A 8 4.006 -7.150 -6.048 1.00 0.23 H new ATOM 0 HA CYS A 8 2.588 -9.625 -6.257 1.00 21.33 H new ATOM 0 HB2 CYS A 8 1.662 -6.809 -5.565 1.00 72.25 H new ATOM 0 HB3 CYS A 8 0.728 -8.271 -5.315 1.00 72.25 H new ATOM 112 N ARG A 9 0.485 -8.735 -7.791 1.00 64.52 N ATOM 113 CA ARG A 9 -0.339 -8.618 -8.988 1.00 20.41 C ATOM 114 C ARG A 9 -1.506 -7.663 -8.753 1.00 63.42 C ATOM 115 O ARG A 9 -1.920 -7.417 -7.620 1.00 43.32 O ATOM 116 CB ARG A 9 -0.867 -9.992 -9.406 1.00 23.22 C ATOM 117 CG ARG A 9 -1.332 -10.847 -8.238 1.00 40.13 C ATOM 118 CD ARG A 9 -0.202 -11.705 -7.691 1.00 72.44 C ATOM 119 NE ARG A 9 -0.694 -12.951 -7.109 1.00 11.03 N ATOM 120 CZ ARG A 9 -1.023 -14.019 -7.827 1.00 43.01 C ATOM 121 NH1 ARG A 9 -0.912 -13.993 -9.148 1.00 62.20 N ATOM 122 NH2 ARG A 9 -1.463 -15.116 -7.224 1.00 43.00 N ATOM 0 H ARG A 9 -0.005 -9.103 -6.976 1.00 64.52 H new ATOM 0 HA ARG A 9 0.282 -8.216 -9.788 1.00 20.41 H new ATOM 0 HB2 ARG A 9 -1.697 -9.857 -10.100 1.00 23.22 H new ATOM 0 HB3 ARG A 9 -0.084 -10.524 -9.946 1.00 23.22 H new ATOM 0 HG2 ARG A 9 -1.718 -10.205 -7.447 1.00 40.13 H new ATOM 0 HG3 ARG A 9 -2.154 -11.487 -8.559 1.00 40.13 H new ATOM 0 HD2 ARG A 9 0.501 -11.932 -8.492 1.00 72.44 H new ATOM 0 HD3 ARG A 9 0.346 -11.143 -6.935 1.00 72.44 H new ATOM 0 HE ARG A 9 -0.790 -13.004 -6.095 1.00 11.03 H new ATOM 0 HH11 ARG A 9 -0.573 -13.152 -9.615 1.00 62.20 H new ATOM 0 HH12 ARG A 9 -1.165 -14.814 -9.697 1.00 62.20 H new ATOM 0 HH21 ARG A 9 -1.549 -15.140 -6.208 1.00 43.00 H new ATOM 0 HH22 ARG A 9 -1.715 -15.935 -7.777 1.00 43.00 H new ATOM 136 N PRO A 10 -2.049 -7.112 -9.849 1.00 1.15 N ATOM 137 CA PRO A 10 -3.175 -6.175 -9.788 1.00 30.41 C ATOM 138 C PRO A 10 -4.473 -6.856 -9.367 1.00 71.03 C ATOM 139 O PRO A 10 -4.566 -8.083 -9.353 1.00 40.34 O ATOM 140 CB PRO A 10 -3.284 -5.658 -11.224 1.00 43.14 C ATOM 141 CG PRO A 10 -2.694 -6.739 -12.062 1.00 61.33 C ATOM 142 CD PRO A 10 -1.606 -7.361 -11.231 1.00 10.33 C ATOM 0 HA PRO A 10 -3.013 -5.390 -9.049 1.00 30.41 H new ATOM 0 HB2 PRO A 10 -4.321 -5.466 -11.498 1.00 43.14 H new ATOM 0 HB3 PRO A 10 -2.743 -4.720 -11.349 1.00 43.14 H new ATOM 0 HG2 PRO A 10 -3.448 -7.478 -12.333 1.00 61.33 H new ATOM 0 HG3 PRO A 10 -2.293 -6.337 -12.992 1.00 61.33 H new ATOM 0 HD2 PRO A 10 -1.504 -8.427 -11.435 1.00 10.33 H new ATOM 0 HD3 PRO A 10 -0.637 -6.904 -11.431 1.00 10.33 H new ATOM 150 N GLY A 11 -5.474 -6.051 -9.025 1.00 14.11 N ATOM 151 CA GLY A 11 -6.754 -6.594 -8.609 1.00 31.31 C ATOM 152 C GLY A 11 -6.803 -6.890 -7.123 1.00 10.10 C ATOM 153 O GLY A 11 -7.739 -6.485 -6.434 1.00 41.22 O ATOM 0 H GLY A 11 -5.421 -5.032 -9.029 1.00 14.11 H new ATOM 0 HA2 GLY A 11 -7.544 -5.887 -8.862 1.00 31.31 H new ATOM 0 HA3 GLY A 11 -6.955 -7.509 -9.165 1.00 31.31 H new ATOM 157 N GLN A 12 -5.793 -7.599 -6.629 1.00 35.22 N ATOM 158 CA GLN A 12 -5.727 -7.951 -5.215 1.00 52.42 C ATOM 159 C GLN A 12 -5.579 -6.703 -4.351 1.00 11.04 C ATOM 160 O GLN A 12 -4.923 -5.737 -4.742 1.00 54.20 O ATOM 161 CB GLN A 12 -4.559 -8.905 -4.959 1.00 52.53 C ATOM 162 CG GLN A 12 -4.669 -9.662 -3.646 1.00 4.54 C ATOM 163 CD GLN A 12 -5.892 -10.554 -3.587 1.00 33.33 C ATOM 164 OE1 GLN A 12 -6.885 -10.224 -2.937 1.00 71.33 O ATOM 165 NE2 GLN A 12 -5.828 -11.693 -4.267 1.00 21.14 N ATOM 0 H GLN A 12 -5.010 -7.941 -7.186 1.00 35.22 H new ATOM 0 HA GLN A 12 -6.658 -8.449 -4.946 1.00 52.42 H new ATOM 0 HB2 GLN A 12 -4.500 -9.622 -5.778 1.00 52.53 H new ATOM 0 HB3 GLN A 12 -3.629 -8.337 -4.965 1.00 52.53 H new ATOM 0 HG2 GLN A 12 -3.775 -10.269 -3.505 1.00 4.54 H new ATOM 0 HG3 GLN A 12 -4.704 -8.949 -2.822 1.00 4.54 H new ATOM 0 HE21 GLN A 12 -4.985 -11.927 -4.792 1.00 21.14 H new ATOM 0 HE22 GLN A 12 -6.621 -12.334 -4.264 1.00 21.14 H new ATOM 174 N THR A 13 -6.193 -6.730 -3.172 1.00 13.53 N ATOM 175 CA THR A 13 -6.131 -5.601 -2.252 1.00 53.40 C ATOM 176 C THR A 13 -4.876 -5.663 -1.389 1.00 52.21 C ATOM 177 O THR A 13 -4.427 -6.743 -1.005 1.00 70.23 O ATOM 178 CB THR A 13 -7.369 -5.554 -1.336 1.00 4.21 C ATOM 179 OG1 THR A 13 -7.343 -4.365 -0.538 1.00 23.00 O ATOM 180 CG2 THR A 13 -7.419 -6.776 -0.432 1.00 33.30 C ATOM 0 H THR A 13 -6.739 -7.522 -2.832 1.00 13.53 H new ATOM 0 HA THR A 13 -6.105 -4.698 -2.862 1.00 53.40 H new ATOM 0 HB THR A 13 -8.259 -5.550 -1.965 1.00 4.21 H new ATOM 0 HG1 THR A 13 -8.134 -4.342 0.040 1.00 23.00 H new ATOM 0 HG21 THR A 13 -8.301 -6.721 0.206 1.00 33.30 H new ATOM 0 HG22 THR A 13 -7.468 -7.678 -1.042 1.00 33.30 H new ATOM 0 HG23 THR A 13 -6.524 -6.806 0.189 1.00 33.30 H new ATOM 188 N CYS A 14 -4.314 -4.498 -1.086 1.00 42.41 N ATOM 189 CA CYS A 14 -3.110 -4.419 -0.268 1.00 0.23 C ATOM 190 C CYS A 14 -3.448 -4.571 1.213 1.00 64.14 C ATOM 191 O CYS A 14 -4.454 -4.045 1.689 1.00 74.54 O ATOM 192 CB CYS A 14 -2.393 -3.088 -0.504 1.00 54.23 C ATOM 193 SG CYS A 14 -0.981 -2.796 0.609 1.00 52.52 S ATOM 0 H CYS A 14 -4.673 -3.595 -1.395 1.00 42.41 H new ATOM 0 HA CYS A 14 -2.450 -5.236 -0.559 1.00 0.23 H new ATOM 0 HB2 CYS A 14 -2.042 -3.055 -1.535 1.00 54.23 H new ATOM 0 HB3 CYS A 14 -3.110 -2.275 -0.385 1.00 54.23 H new ATOM 198 N CYS A 15 -2.599 -5.294 1.936 1.00 41.30 N ATOM 199 CA CYS A 15 -2.806 -5.516 3.362 1.00 63.42 C ATOM 200 C CYS A 15 -1.669 -4.908 4.178 1.00 51.51 C ATOM 201 O CYS A 15 -0.500 -5.006 3.804 1.00 74.33 O ATOM 202 CB CYS A 15 -2.913 -7.014 3.655 1.00 33.21 C ATOM 203 SG CYS A 15 -1.561 -8.009 2.949 1.00 63.13 S ATOM 0 H CYS A 15 -1.761 -5.736 1.558 1.00 41.30 H new ATOM 0 HA CYS A 15 -3.737 -5.028 3.649 1.00 63.42 H new ATOM 0 HB2 CYS A 15 -2.932 -7.161 4.735 1.00 33.21 H new ATOM 0 HB3 CYS A 15 -3.862 -7.382 3.266 1.00 33.21 H new ATOM 208 N ARG A 16 -2.021 -4.278 5.294 1.00 21.34 N ATOM 209 CA ARG A 16 -1.031 -3.653 6.163 1.00 12.41 C ATOM 210 C ARG A 16 -0.893 -4.423 7.473 1.00 64.33 C ATOM 211 O ARG A 16 -1.026 -3.856 8.556 1.00 5.40 O ATOM 212 CB ARG A 16 -1.419 -2.201 6.452 1.00 75.34 C ATOM 213 CG ARG A 16 -0.227 -1.281 6.654 1.00 12.32 C ATOM 214 CD ARG A 16 -0.586 -0.089 7.528 1.00 42.21 C ATOM 215 NE ARG A 16 -0.721 -0.461 8.934 1.00 64.54 N ATOM 216 CZ ARG A 16 -0.679 0.413 9.933 1.00 62.41 C ATOM 217 NH1 ARG A 16 -0.507 1.703 9.682 1.00 12.34 N ATOM 218 NH2 ARG A 16 -0.809 -0.004 11.186 1.00 12.30 N ATOM 0 H ARG A 16 -2.984 -4.187 5.618 1.00 21.34 H new ATOM 0 HA ARG A 16 -0.070 -3.671 5.648 1.00 12.41 H new ATOM 0 HB2 ARG A 16 -2.022 -1.824 5.626 1.00 75.34 H new ATOM 0 HB3 ARG A 16 -2.045 -2.172 7.344 1.00 75.34 H new ATOM 0 HG2 ARG A 16 0.590 -1.838 7.113 1.00 12.32 H new ATOM 0 HG3 ARG A 16 0.131 -0.930 5.686 1.00 12.32 H new ATOM 0 HD2 ARG A 16 0.182 0.678 7.428 1.00 42.21 H new ATOM 0 HD3 ARG A 16 -1.521 0.349 7.178 1.00 42.21 H new ATOM 0 HE ARG A 16 -0.855 -1.446 9.161 1.00 64.54 H new ATOM 0 HH11 ARG A 16 -0.407 2.026 8.720 1.00 12.34 H new ATOM 0 HH12 ARG A 16 -0.475 2.372 10.451 1.00 12.34 H new ATOM 0 HH21 ARG A 16 -0.941 -0.996 11.382 1.00 12.30 H new ATOM 0 HH22 ARG A 16 -0.777 0.668 11.953 1.00 12.30 H new ATOM 232 N GLY A 17 -0.625 -5.721 7.364 1.00 21.34 N ATOM 233 CA GLY A 17 -0.474 -6.549 8.547 1.00 45.30 C ATOM 234 C GLY A 17 0.951 -6.564 9.065 1.00 32.14 C ATOM 235 O GLY A 17 1.274 -5.878 10.036 1.00 52.42 O ATOM 0 H GLY A 17 -0.510 -6.214 6.478 1.00 21.34 H new ATOM 0 HA2 GLY A 17 -1.138 -6.183 9.330 1.00 45.30 H new ATOM 0 HA3 GLY A 17 -0.784 -7.568 8.316 1.00 45.30 H new ATOM 239 N LEU A 18 1.805 -7.350 8.419 1.00 2.33 N ATOM 240 CA LEU A 18 3.204 -7.453 8.822 1.00 74.43 C ATOM 241 C LEU A 18 3.839 -6.072 8.944 1.00 60.14 C ATOM 242 O LEU A 18 3.291 -5.080 8.462 1.00 71.22 O ATOM 243 CB LEU A 18 3.984 -8.299 7.813 1.00 14.23 C ATOM 244 CG LEU A 18 3.698 -8.017 6.338 1.00 42.22 C ATOM 245 CD1 LEU A 18 4.997 -7.834 5.568 1.00 1.14 C ATOM 246 CD2 LEU A 18 2.870 -9.140 5.731 1.00 41.13 C ATOM 0 H LEU A 18 1.554 -7.925 7.615 1.00 2.33 H new ATOM 0 HA LEU A 18 3.241 -7.936 9.798 1.00 74.43 H new ATOM 0 HB2 LEU A 18 5.049 -8.150 7.991 1.00 14.23 H new ATOM 0 HB3 LEU A 18 3.772 -9.350 8.009 1.00 14.23 H new ATOM 0 HG LEU A 18 3.125 -7.092 6.269 1.00 42.22 H new ATOM 0 HD11 LEU A 18 4.774 -7.634 4.520 1.00 1.14 H new ATOM 0 HD12 LEU A 18 5.553 -6.995 5.987 1.00 1.14 H new ATOM 0 HD13 LEU A 18 5.596 -8.741 5.645 1.00 1.14 H new ATOM 0 HD21 LEU A 18 2.676 -8.922 4.681 1.00 41.13 H new ATOM 0 HD22 LEU A 18 3.416 -10.080 5.812 1.00 41.13 H new ATOM 0 HD23 LEU A 18 1.923 -9.224 6.265 1.00 41.13 H new ATOM 258 N HIS A 19 5.000 -6.015 9.589 1.00 34.13 N ATOM 259 CA HIS A 19 5.712 -4.755 9.772 1.00 33.31 C ATOM 260 C HIS A 19 5.830 -4.002 8.451 1.00 42.42 C ATOM 261 O HIS A 19 5.791 -2.772 8.420 1.00 23.43 O ATOM 262 CB HIS A 19 7.103 -5.011 10.353 1.00 14.03 C ATOM 263 CG HIS A 19 7.155 -4.913 11.847 1.00 72.21 C ATOM 264 ND1 HIS A 19 7.644 -5.921 12.650 1.00 25.24 N ATOM 265 CD2 HIS A 19 6.777 -3.918 12.683 1.00 74.02 C ATOM 266 CE1 HIS A 19 7.564 -5.551 13.916 1.00 54.01 C ATOM 267 NE2 HIS A 19 7.041 -4.339 13.963 1.00 52.11 N ATOM 0 H HIS A 19 5.468 -6.826 9.994 1.00 34.13 H new ATOM 0 HA HIS A 19 5.142 -4.142 10.470 1.00 33.31 H new ATOM 0 HB2 HIS A 19 7.437 -6.003 10.050 1.00 14.03 H new ATOM 0 HB3 HIS A 19 7.804 -4.294 9.925 1.00 14.03 H new ATOM 0 HD2 HIS A 19 6.348 -2.969 12.397 1.00 74.02 H new ATOM 0 HE1 HIS A 19 7.873 -6.139 14.767 1.00 54.01 H new ATOM 0 HE2 HIS A 19 6.862 -3.803 14.812 1.00 52.11 H new ATOM 275 N GLY A 20 5.976 -4.748 7.360 1.00 10.10 N ATOM 276 CA GLY A 20 6.099 -4.133 6.051 1.00 11.13 C ATOM 277 C GLY A 20 4.792 -4.137 5.284 1.00 71.14 C ATOM 278 O GLY A 20 3.754 -4.537 5.813 1.00 45.23 O ATOM 0 H GLY A 20 6.011 -5.767 7.359 1.00 10.10 H new ATOM 0 HA2 GLY A 20 6.446 -3.106 6.167 1.00 11.13 H new ATOM 0 HA3 GLY A 20 6.857 -4.662 5.474 1.00 11.13 H new ATOM 282 N TYR A 21 4.841 -3.690 4.034 1.00 74.02 N ATOM 283 CA TYR A 21 3.650 -3.640 3.193 1.00 3.22 C ATOM 284 C TYR A 21 3.472 -4.945 2.423 1.00 13.31 C ATOM 285 O TYR A 21 4.399 -5.428 1.775 1.00 73.23 O ATOM 286 CB TYR A 21 3.739 -2.466 2.216 1.00 24.32 C ATOM 287 CG TYR A 21 3.421 -1.129 2.845 1.00 15.14 C ATOM 288 CD1 TYR A 21 2.106 -0.703 2.989 1.00 12.31 C ATOM 289 CD2 TYR A 21 4.433 -0.291 3.295 1.00 25.34 C ATOM 290 CE1 TYR A 21 1.810 0.519 3.563 1.00 75.33 C ATOM 291 CE2 TYR A 21 4.147 0.931 3.872 1.00 75.14 C ATOM 292 CZ TYR A 21 2.833 1.332 4.003 1.00 62.41 C ATOM 293 OH TYR A 21 2.543 2.549 4.575 1.00 3.00 O ATOM 0 H TYR A 21 5.692 -3.357 3.581 1.00 74.02 H new ATOM 0 HA TYR A 21 2.784 -3.500 3.840 1.00 3.22 H new ATOM 0 HB2 TYR A 21 4.744 -2.430 1.795 1.00 24.32 H new ATOM 0 HB3 TYR A 21 3.052 -2.641 1.388 1.00 24.32 H new ATOM 0 HD1 TYR A 21 1.302 -1.337 2.647 1.00 12.31 H new ATOM 0 HD2 TYR A 21 5.463 -0.600 3.192 1.00 25.34 H new ATOM 0 HE1 TYR A 21 0.783 0.835 3.666 1.00 75.33 H new ATOM 0 HE2 TYR A 21 4.947 1.569 4.218 1.00 75.14 H new ATOM 0 HH TYR A 21 3.376 2.997 4.831 1.00 3.00 H new ATOM 303 N GLY A 22 2.271 -5.510 2.500 1.00 55.03 N ATOM 304 CA GLY A 22 1.990 -6.753 1.806 1.00 62.24 C ATOM 305 C GLY A 22 0.743 -6.670 0.948 1.00 44.24 C ATOM 306 O GLY A 22 -0.023 -5.711 1.045 1.00 72.04 O ATOM 0 H GLY A 22 1.488 -5.129 3.031 1.00 55.03 H new ATOM 0 HA2 GLY A 22 2.842 -7.016 1.179 1.00 62.24 H new ATOM 0 HA3 GLY A 22 1.872 -7.554 2.536 1.00 62.24 H new ATOM 310 N CYS A 23 0.540 -7.675 0.103 1.00 33.53 N ATOM 311 CA CYS A 23 -0.621 -7.712 -0.778 1.00 13.13 C ATOM 312 C CYS A 23 -1.500 -8.921 -0.470 1.00 12.33 C ATOM 313 O CYS A 23 -1.082 -10.066 -0.640 1.00 63.24 O ATOM 314 CB CYS A 23 -0.176 -7.751 -2.241 1.00 13.40 C ATOM 315 SG CYS A 23 1.074 -9.024 -2.604 1.00 64.33 S ATOM 0 H CYS A 23 1.165 -8.475 0.010 1.00 33.53 H new ATOM 0 HA CYS A 23 -1.205 -6.808 -0.606 1.00 13.13 H new ATOM 0 HB2 CYS A 23 -1.049 -7.924 -2.871 1.00 13.40 H new ATOM 0 HB3 CYS A 23 0.225 -6.775 -2.514 1.00 13.40 H new ATOM 320 N CYS A 24 -2.721 -8.657 -0.015 1.00 23.30 N ATOM 321 CA CYS A 24 -3.660 -9.722 0.317 1.00 3.24 C ATOM 322 C CYS A 24 -5.026 -9.457 -0.309 1.00 22.30 C ATOM 323 O CYS A 24 -5.850 -10.364 -0.430 1.00 2.11 O ATOM 324 CB CYS A 24 -3.799 -9.852 1.835 1.00 0.04 C ATOM 325 SG CYS A 24 -2.211 -9.887 2.727 1.00 31.25 S ATOM 0 H CYS A 24 -3.083 -7.715 0.132 1.00 23.30 H new ATOM 0 HA CYS A 24 -3.270 -10.656 -0.087 1.00 3.24 H new ATOM 0 HB2 CYS A 24 -4.394 -9.018 2.207 1.00 0.04 H new ATOM 0 HB3 CYS A 24 -4.351 -10.764 2.062 1.00 0.04 H new