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+ 127:sc= 0.0408 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0652 USER MOD Single : A 12 GLN : amide:sc= -0.478 X(o=-0.48,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.0671 X(o=-0.067,f=-0.011) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0958 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.888 1.646 -0.951 1.00 74.22 N ATOM 2 CA CYS A 1 -0.570 1.712 -0.333 1.00 45.14 C ATOM 3 C CYS A 1 0.492 2.100 -1.358 1.00 43.53 C ATOM 4 O CYS A 1 0.351 1.860 -2.557 1.00 53.34 O ATOM 5 CB CYS A 1 -0.213 0.367 0.302 1.00 62.20 C ATOM 6 SG CYS A 1 0.169 -0.946 -0.902 1.00 31.22 S ATOM 0 H1 CYS A 1 -2.322 0.724 -0.745 1.00 74.22 H new ATOM 0 H2 CYS A 1 -2.489 2.404 -0.569 1.00 74.22 H new ATOM 0 H3 CYS A 1 -1.795 1.763 -1.980 1.00 74.22 H new ATOM 0 HA CYS A 1 -0.598 2.477 0.443 1.00 45.14 H new ATOM 0 HB2 CYS A 1 0.646 0.504 0.959 1.00 62.20 H new ATOM 0 HB3 CYS A 1 -1.044 0.041 0.928 1.00 62.20 H new ATOM 11 N PRO A 2 1.583 2.715 -0.876 1.00 54.34 N ATOM 12 CA PRO A 2 2.690 3.149 -1.733 1.00 2.41 C ATOM 13 C PRO A 2 3.482 1.974 -2.297 1.00 11.53 C ATOM 14 O PRO A 2 4.559 1.644 -1.800 1.00 34.43 O ATOM 15 CB PRO A 2 3.564 3.979 -0.789 1.00 42.43 C ATOM 16 CG PRO A 2 3.263 3.449 0.570 1.00 2.41 C ATOM 17 CD PRO A 2 1.818 3.034 0.542 1.00 64.41 C ATOM 0 HA PRO A 2 2.338 3.699 -2.606 1.00 2.41 H new ATOM 0 HB2 PRO A 2 4.621 3.871 -1.031 1.00 42.43 H new ATOM 0 HB3 PRO A 2 3.327 5.041 -0.861 1.00 42.43 H new ATOM 0 HG2 PRO A 2 3.907 2.603 0.811 1.00 2.41 H new ATOM 0 HG3 PRO A 2 3.436 4.209 1.332 1.00 2.41 H new ATOM 0 HD2 PRO A 2 1.635 2.172 1.184 1.00 64.41 H new ATOM 0 HD3 PRO A 2 1.163 3.834 0.888 1.00 64.41 H new ATOM 25 N ASP A 3 2.942 1.348 -3.337 1.00 3.24 N ATOM 26 CA ASP A 3 3.600 0.210 -3.969 1.00 54.52 C ATOM 27 C ASP A 3 3.968 0.530 -5.415 1.00 13.43 C ATOM 28 O ASP A 3 3.347 0.045 -6.361 1.00 1.41 O ATOM 29 CB ASP A 3 2.693 -1.021 -3.921 1.00 44.31 C ATOM 30 CG ASP A 3 2.888 -1.834 -2.657 1.00 3.04 C ATOM 31 OD1 ASP A 3 2.360 -2.964 -2.590 1.00 42.12 O ATOM 32 OD2 ASP A 3 3.570 -1.341 -1.734 1.00 14.13 O ATOM 0 H ASP A 3 2.051 1.609 -3.760 1.00 3.24 H new ATOM 0 HA ASP A 3 4.516 -0.001 -3.418 1.00 54.52 H new ATOM 0 HB2 ASP A 3 1.652 -0.705 -3.989 1.00 44.31 H new ATOM 0 HB3 ASP A 3 2.893 -1.650 -4.789 1.00 44.31 H new ATOM 37 N PRO A 4 5.001 1.367 -5.591 1.00 51.32 N ATOM 38 CA PRO A 4 5.475 1.771 -6.918 1.00 54.33 C ATOM 39 C PRO A 4 6.148 0.626 -7.667 1.00 53.00 C ATOM 40 O PRO A 4 6.065 0.539 -8.892 1.00 61.52 O ATOM 41 CB PRO A 4 6.487 2.878 -6.612 1.00 32.10 C ATOM 42 CG PRO A 4 6.960 2.586 -5.230 1.00 3.21 C ATOM 43 CD PRO A 4 5.787 1.983 -4.509 1.00 14.33 C ATOM 0 HA PRO A 4 4.656 2.090 -7.563 1.00 54.33 H new ATOM 0 HB2 PRO A 4 7.313 2.868 -7.324 1.00 32.10 H new ATOM 0 HB3 PRO A 4 6.026 3.864 -6.673 1.00 32.10 H new ATOM 0 HG2 PRO A 4 7.805 1.898 -5.244 1.00 3.21 H new ATOM 0 HG3 PRO A 4 7.298 3.495 -4.733 1.00 3.21 H new ATOM 0 HD2 PRO A 4 6.104 1.245 -3.773 1.00 14.33 H new ATOM 0 HD3 PRO A 4 5.212 2.739 -3.975 1.00 14.33 H new ATOM 51 N VAL A 5 6.814 -0.251 -6.923 1.00 32.04 N ATOM 52 CA VAL A 5 7.500 -1.392 -7.516 1.00 60.32 C ATOM 53 C VAL A 5 6.570 -2.596 -7.627 1.00 45.41 C ATOM 54 O VAL A 5 5.711 -2.810 -6.772 1.00 20.20 O ATOM 55 CB VAL A 5 8.741 -1.790 -6.695 1.00 60.12 C ATOM 56 CG1 VAL A 5 9.538 -2.865 -7.419 1.00 31.15 C ATOM 57 CG2 VAL A 5 9.607 -0.571 -6.415 1.00 32.25 C ATOM 0 H VAL A 5 6.893 -0.193 -5.908 1.00 32.04 H new ATOM 0 HA VAL A 5 7.816 -1.087 -8.514 1.00 60.32 H new ATOM 0 HB VAL A 5 8.409 -2.199 -5.741 1.00 60.12 H new ATOM 0 HG11 VAL A 5 10.411 -3.133 -6.824 1.00 31.15 H new ATOM 0 HG12 VAL A 5 8.913 -3.746 -7.564 1.00 31.15 H new ATOM 0 HG13 VAL A 5 9.862 -2.487 -8.389 1.00 31.15 H new ATOM 0 HG21 VAL A 5 10.479 -0.870 -5.834 1.00 32.25 H new ATOM 0 HG22 VAL A 5 9.932 -0.131 -7.358 1.00 32.25 H new ATOM 0 HG23 VAL A 5 9.031 0.163 -5.852 1.00 32.25 H new ATOM 67 N TYR A 6 6.749 -3.378 -8.686 1.00 33.14 N ATOM 68 CA TYR A 6 5.925 -4.560 -8.910 1.00 15.30 C ATOM 69 C TYR A 6 6.285 -5.670 -7.927 1.00 51.24 C ATOM 70 O TYR A 6 7.306 -6.341 -8.077 1.00 24.31 O ATOM 71 CB TYR A 6 6.093 -5.060 -10.346 1.00 10.33 C ATOM 72 CG TYR A 6 5.818 -4.002 -11.391 1.00 64.42 C ATOM 73 CD1 TYR A 6 4.688 -3.198 -11.314 1.00 31.23 C ATOM 74 CD2 TYR A 6 6.688 -3.808 -12.457 1.00 25.33 C ATOM 75 CE1 TYR A 6 4.432 -2.231 -12.267 1.00 24.41 C ATOM 76 CE2 TYR A 6 6.442 -2.843 -13.414 1.00 12.04 C ATOM 77 CZ TYR A 6 5.313 -2.057 -13.314 1.00 75.35 C ATOM 78 OH TYR A 6 5.062 -1.096 -14.266 1.00 45.44 O ATOM 0 H TYR A 6 7.457 -3.215 -9.402 1.00 33.14 H new ATOM 0 HA TYR A 6 4.884 -4.281 -8.749 1.00 15.30 H new ATOM 0 HB2 TYR A 6 7.109 -5.432 -10.476 1.00 10.33 H new ATOM 0 HB3 TYR A 6 5.422 -5.903 -10.509 1.00 10.33 H new ATOM 0 HD1 TYR A 6 3.997 -3.331 -10.495 1.00 31.23 H new ATOM 0 HD2 TYR A 6 7.572 -4.423 -12.539 1.00 25.33 H new ATOM 0 HE1 TYR A 6 3.548 -1.615 -12.193 1.00 24.41 H new ATOM 0 HE2 TYR A 6 7.129 -2.705 -14.235 1.00 12.04 H new ATOM 0 HH TYR A 6 5.779 -1.102 -14.934 1.00 45.44 H new ATOM 88 N THR A 7 5.437 -5.858 -6.921 1.00 23.34 N ATOM 89 CA THR A 7 5.665 -6.886 -5.912 1.00 54.32 C ATOM 90 C THR A 7 4.540 -7.915 -5.913 1.00 1.24 C ATOM 91 O THR A 7 4.788 -9.121 -5.900 1.00 3.14 O ATOM 92 CB THR A 7 5.785 -6.274 -4.504 1.00 14.42 C ATOM 93 OG1 THR A 7 4.591 -5.552 -4.180 1.00 41.30 O ATOM 94 CG2 THR A 7 6.985 -5.343 -4.419 1.00 20.25 C ATOM 0 H THR A 7 4.586 -5.312 -6.783 1.00 23.34 H new ATOM 0 HA THR A 7 6.604 -7.378 -6.167 1.00 54.32 H new ATOM 0 HB THR A 7 5.923 -7.086 -3.790 1.00 14.42 H new ATOM 0 HG1 THR A 7 4.675 -5.167 -3.283 1.00 41.30 H new ATOM 0 HG21 THR A 7 7.049 -4.923 -3.415 1.00 20.25 H new ATOM 0 HG22 THR A 7 7.895 -5.902 -4.637 1.00 20.25 H new ATOM 0 HG23 THR A 7 6.872 -4.536 -5.143 1.00 20.25 H new ATOM 102 N CYS A 8 3.302 -7.432 -5.928 1.00 43.23 N ATOM 103 CA CYS A 8 2.138 -8.310 -5.931 1.00 3.53 C ATOM 104 C CYS A 8 1.377 -8.200 -7.249 1.00 12.54 C ATOM 105 O CYS A 8 1.665 -7.332 -8.073 1.00 54.30 O ATOM 106 CB CYS A 8 1.211 -7.965 -4.763 1.00 64.42 C ATOM 107 SG CYS A 8 1.751 -8.643 -3.161 1.00 31.23 S ATOM 0 H CYS A 8 3.079 -6.437 -5.938 1.00 43.23 H new ATOM 0 HA CYS A 8 2.487 -9.336 -5.819 1.00 3.53 H new ATOM 0 HB2 CYS A 8 1.136 -6.881 -4.680 1.00 64.42 H new ATOM 0 HB3 CYS A 8 0.211 -8.337 -4.985 1.00 64.42 H new ATOM 112 N ARG A 9 0.404 -9.085 -7.439 1.00 42.12 N ATOM 113 CA ARG A 9 -0.398 -9.088 -8.656 1.00 72.25 C ATOM 114 C ARG A 9 -1.582 -8.134 -8.530 1.00 1.31 C ATOM 115 O ARG A 9 -1.987 -7.750 -7.432 1.00 71.14 O ATOM 116 CB ARG A 9 -0.899 -10.502 -8.959 1.00 11.33 C ATOM 117 CG ARG A 9 0.045 -11.308 -9.836 1.00 54.44 C ATOM 118 CD ARG A 9 0.069 -12.773 -9.430 1.00 1.44 C ATOM 119 NE ARG A 9 0.545 -12.953 -8.061 1.00 11.33 N ATOM 120 CZ ARG A 9 0.818 -14.138 -7.528 1.00 32.45 C ATOM 121 NH1 ARG A 9 0.663 -15.243 -8.245 1.00 1.25 N ATOM 122 NH2 ARG A 9 1.247 -14.221 -6.275 1.00 10.24 N ATOM 0 H ARG A 9 0.152 -9.809 -6.766 1.00 42.12 H new ATOM 0 HA ARG A 9 0.233 -8.749 -9.477 1.00 72.25 H new ATOM 0 HB2 ARG A 9 -1.051 -11.033 -8.020 1.00 11.33 H new ATOM 0 HB3 ARG A 9 -1.870 -10.437 -9.449 1.00 11.33 H new ATOM 0 HG2 ARG A 9 -0.263 -11.223 -10.878 1.00 54.44 H new ATOM 0 HG3 ARG A 9 1.051 -10.894 -9.766 1.00 54.44 H new ATOM 0 HD2 ARG A 9 -0.933 -13.192 -9.524 1.00 1.44 H new ATOM 0 HD3 ARG A 9 0.712 -13.328 -10.113 1.00 1.44 H new ATOM 0 HE ARG A 9 0.675 -12.123 -7.483 1.00 11.33 H new ATOM 0 HH11 ARG A 9 0.333 -15.184 -9.208 1.00 1.25 H new ATOM 0 HH12 ARG A 9 0.874 -16.152 -7.833 1.00 1.25 H new ATOM 0 HH21 ARG A 9 1.367 -13.374 -5.720 1.00 10.24 H new ATOM 0 HH22 ARG A 9 1.456 -15.132 -5.867 1.00 10.24 H new ATOM 136 N PRO A 10 -2.150 -7.740 -9.679 1.00 74.02 N ATOM 137 CA PRO A 10 -3.295 -6.826 -9.723 1.00 54.35 C ATOM 138 C PRO A 10 -4.573 -7.471 -9.199 1.00 33.24 C ATOM 139 O PRO A 10 -4.644 -8.689 -9.035 1.00 44.50 O ATOM 140 CB PRO A 10 -3.433 -6.501 -11.213 1.00 70.41 C ATOM 141 CG PRO A 10 -2.831 -7.671 -11.913 1.00 3.24 C ATOM 142 CD PRO A 10 -1.720 -8.158 -11.024 1.00 44.50 C ATOM 0 HA PRO A 10 -3.140 -5.950 -9.094 1.00 54.35 H new ATOM 0 HB2 PRO A 10 -4.478 -6.366 -11.494 1.00 70.41 H new ATOM 0 HB3 PRO A 10 -2.913 -5.577 -11.467 1.00 70.41 H new ATOM 0 HG2 PRO A 10 -3.573 -8.453 -12.075 1.00 3.24 H new ATOM 0 HG3 PRO A 10 -2.450 -7.386 -12.893 1.00 3.24 H new ATOM 0 HD2 PRO A 10 -1.598 -9.239 -11.089 1.00 44.50 H new ATOM 0 HD3 PRO A 10 -0.763 -7.713 -11.296 1.00 44.50 H new ATOM 150 N GLY A 11 -5.583 -6.647 -8.936 1.00 51.35 N ATOM 151 CA GLY A 11 -6.845 -7.156 -8.433 1.00 72.20 C ATOM 152 C GLY A 11 -6.864 -7.268 -6.922 1.00 23.55 C ATOM 153 O GLY A 11 -7.798 -6.803 -6.270 1.00 74.22 O ATOM 0 H GLY A 11 -5.549 -5.635 -9.063 1.00 51.35 H new ATOM 0 HA2 GLY A 11 -7.653 -6.499 -8.756 1.00 72.20 H new ATOM 0 HA3 GLY A 11 -7.038 -8.136 -8.869 1.00 72.20 H new ATOM 157 N GLN A 12 -5.829 -7.889 -6.363 1.00 54.11 N ATOM 158 CA GLN A 12 -5.733 -8.063 -4.919 1.00 5.24 C ATOM 159 C GLN A 12 -5.540 -6.721 -4.221 1.00 11.55 C ATOM 160 O GLN A 12 -4.858 -5.833 -4.734 1.00 24.21 O ATOM 161 CB GLN A 12 -4.575 -9.001 -4.573 1.00 71.31 C ATOM 162 CG GLN A 12 -4.791 -9.786 -3.289 1.00 63.01 C ATOM 163 CD GLN A 12 -3.956 -11.050 -3.231 1.00 22.05 C ATOM 164 OE1 GLN A 12 -4.309 -12.069 -3.824 1.00 61.25 O ATOM 165 NE2 GLN A 12 -2.841 -10.990 -2.512 1.00 65.42 N ATOM 0 H GLN A 12 -5.047 -8.279 -6.888 1.00 54.11 H new ATOM 0 HA GLN A 12 -6.666 -8.504 -4.569 1.00 5.24 H new ATOM 0 HB2 GLN A 12 -4.426 -9.700 -5.396 1.00 71.31 H new ATOM 0 HB3 GLN A 12 -3.660 -8.416 -4.482 1.00 71.31 H new ATOM 0 HG2 GLN A 12 -4.546 -9.154 -2.435 1.00 63.01 H new ATOM 0 HG3 GLN A 12 -5.846 -10.047 -3.200 1.00 63.01 H new ATOM 0 HE21 GLN A 12 -2.587 -10.124 -2.037 1.00 65.42 H new ATOM 0 HE22 GLN A 12 -2.239 -11.810 -2.435 1.00 65.42 H new ATOM 174 N THR A 13 -6.147 -6.577 -3.046 1.00 65.41 N ATOM 175 CA THR A 13 -6.043 -5.343 -2.278 1.00 74.11 C ATOM 176 C THR A 13 -4.816 -5.359 -1.374 1.00 35.24 C ATOM 177 O THR A 13 -4.524 -6.364 -0.725 1.00 21.13 O ATOM 178 CB THR A 13 -7.299 -5.111 -1.417 1.00 11.23 C ATOM 179 OG1 THR A 13 -7.241 -3.817 -0.805 1.00 73.32 O ATOM 180 CG2 THR A 13 -7.424 -6.180 -0.342 1.00 65.30 C ATOM 0 H THR A 13 -6.716 -7.301 -2.606 1.00 65.41 H new ATOM 0 HA THR A 13 -5.949 -4.530 -2.997 1.00 74.11 H new ATOM 0 HB THR A 13 -8.173 -5.167 -2.066 1.00 11.23 H new ATOM 0 HG1 THR A 13 -8.044 -3.676 -0.261 1.00 73.32 H new ATOM 0 HG21 THR A 13 -8.318 -5.995 0.253 1.00 65.30 H new ATOM 0 HG22 THR A 13 -7.497 -7.161 -0.811 1.00 65.30 H new ATOM 0 HG23 THR A 13 -6.546 -6.151 0.304 1.00 65.30 H new ATOM 188 N CYS A 14 -4.102 -4.240 -1.334 1.00 45.11 N ATOM 189 CA CYS A 14 -2.905 -4.125 -0.509 1.00 14.44 C ATOM 190 C CYS A 14 -3.273 -3.838 0.944 1.00 0.25 C ATOM 191 O CYS A 14 -4.092 -2.963 1.228 1.00 21.24 O ATOM 192 CB CYS A 14 -1.996 -3.017 -1.044 1.00 64.20 C ATOM 193 SG CYS A 14 -0.527 -2.698 -0.014 1.00 35.02 S ATOM 0 H CYS A 14 -4.331 -3.399 -1.864 1.00 45.11 H new ATOM 0 HA CYS A 14 -2.372 -5.075 -0.551 1.00 14.44 H new ATOM 0 HB2 CYS A 14 -1.671 -3.283 -2.050 1.00 64.20 H new ATOM 0 HB3 CYS A 14 -2.574 -2.097 -1.129 1.00 64.20 H new ATOM 198 N CYS A 15 -2.662 -4.581 1.861 1.00 5.51 N ATOM 199 CA CYS A 15 -2.923 -4.408 3.285 1.00 51.31 C ATOM 200 C CYS A 15 -1.623 -4.192 4.055 1.00 72.14 C ATOM 201 O CYS A 15 -0.578 -4.731 3.691 1.00 21.41 O ATOM 202 CB CYS A 15 -3.662 -5.627 3.841 1.00 44.22 C ATOM 203 SG CYS A 15 -2.931 -7.224 3.356 1.00 4.44 S ATOM 0 H CYS A 15 -1.982 -5.309 1.643 1.00 5.51 H new ATOM 0 HA CYS A 15 -3.549 -3.524 3.409 1.00 51.31 H new ATOM 0 HB2 CYS A 15 -3.680 -5.563 4.929 1.00 44.22 H new ATOM 0 HB3 CYS A 15 -4.698 -5.596 3.503 1.00 44.22 H new ATOM 208 N ARG A 16 -1.697 -3.400 5.120 1.00 61.55 N ATOM 209 CA ARG A 16 -0.527 -3.113 5.940 1.00 3.30 C ATOM 210 C ARG A 16 -0.584 -3.880 7.257 1.00 33.55 C ATOM 211 O ARG A 16 -0.160 -3.380 8.298 1.00 33.23 O ATOM 212 CB ARG A 16 -0.428 -1.611 6.216 1.00 22.33 C ATOM 213 CG ARG A 16 0.989 -1.135 6.492 1.00 50.23 C ATOM 214 CD ARG A 16 1.001 0.267 7.080 1.00 15.43 C ATOM 215 NE ARG A 16 0.638 0.270 8.495 1.00 4.11 N ATOM 216 CZ ARG A 16 1.439 -0.170 9.459 1.00 1.35 C ATOM 217 NH1 ARG A 16 2.641 -0.644 9.163 1.00 70.52 N ATOM 218 NH2 ARG A 16 1.038 -0.135 10.724 1.00 42.41 N ATOM 0 H ARG A 16 -2.555 -2.946 5.435 1.00 61.55 H new ATOM 0 HA ARG A 16 0.358 -3.434 5.391 1.00 3.30 H new ATOM 0 HB2 ARG A 16 -0.825 -1.066 5.360 1.00 22.33 H new ATOM 0 HB3 ARG A 16 -1.058 -1.365 7.071 1.00 22.33 H new ATOM 0 HG2 ARG A 16 1.478 -1.824 7.181 1.00 50.23 H new ATOM 0 HG3 ARG A 16 1.565 -1.148 5.567 1.00 50.23 H new ATOM 0 HD2 ARG A 16 1.993 0.702 6.959 1.00 15.43 H new ATOM 0 HD3 ARG A 16 0.306 0.898 6.526 1.00 15.43 H new ATOM 0 HE ARG A 16 -0.280 0.629 8.757 1.00 4.11 H new ATOM 0 HH11 ARG A 16 2.953 -0.672 8.192 1.00 70.52 H new ATOM 0 HH12 ARG A 16 3.253 -0.981 9.906 1.00 70.52 H new ATOM 0 HH21 ARG A 16 0.114 0.230 10.956 1.00 42.41 H new ATOM 0 HH22 ARG A 16 1.654 -0.473 11.464 1.00 42.41 H new ATOM 232 N GLY A 17 -1.113 -5.099 7.204 1.00 60.42 N ATOM 233 CA GLY A 17 -1.217 -5.916 8.399 1.00 71.12 C ATOM 234 C GLY A 17 0.137 -6.259 8.987 1.00 43.23 C ATOM 235 O GLY A 17 0.581 -5.632 9.950 1.00 31.42 O ATOM 0 H GLY A 17 -1.471 -5.535 6.354 1.00 60.42 H new ATOM 0 HA2 GLY A 17 -1.811 -5.388 9.146 1.00 71.12 H new ATOM 0 HA3 GLY A 17 -1.750 -6.837 8.161 1.00 71.12 H new ATOM 239 N LEU A 18 0.796 -7.257 8.408 1.00 43.50 N ATOM 240 CA LEU A 18 2.108 -7.683 8.882 1.00 64.35 C ATOM 241 C LEU A 18 3.062 -6.497 8.985 1.00 21.33 C ATOM 242 O LEU A 18 2.800 -5.427 8.436 1.00 3.30 O ATOM 243 CB LEU A 18 2.692 -8.741 7.943 1.00 10.10 C ATOM 244 CG LEU A 18 2.265 -10.185 8.211 1.00 44.31 C ATOM 245 CD1 LEU A 18 0.749 -10.304 8.201 1.00 4.14 C ATOM 246 CD2 LEU A 18 2.882 -11.122 7.183 1.00 24.44 C ATOM 0 H LEU A 18 0.443 -7.786 7.610 1.00 43.50 H new ATOM 0 HA LEU A 18 1.985 -8.114 9.875 1.00 64.35 H new ATOM 0 HB2 LEU A 18 2.413 -8.485 6.921 1.00 10.10 H new ATOM 0 HB3 LEU A 18 3.779 -8.688 8.000 1.00 10.10 H new ATOM 0 HG LEU A 18 2.625 -10.473 9.199 1.00 44.31 H new ATOM 0 HD11 LEU A 18 0.464 -11.338 8.393 1.00 4.14 H new ATOM 0 HD12 LEU A 18 0.329 -9.662 8.975 1.00 4.14 H new ATOM 0 HD13 LEU A 18 0.366 -9.997 7.228 1.00 4.14 H new ATOM 0 HD21 LEU A 18 2.568 -12.145 7.389 1.00 24.44 H new ATOM 0 HD22 LEU A 18 2.552 -10.835 6.185 1.00 24.44 H new ATOM 0 HD23 LEU A 18 3.969 -11.058 7.238 1.00 24.44 H new ATOM 258 N HIS A 19 4.171 -6.696 9.692 1.00 55.12 N ATOM 259 CA HIS A 19 5.165 -5.643 9.865 1.00 23.41 C ATOM 260 C HIS A 19 5.557 -5.039 8.520 1.00 15.41 C ATOM 261 O HIS A 19 5.818 -3.841 8.419 1.00 1.24 O ATOM 262 CB HIS A 19 6.405 -6.195 10.569 1.00 22.42 C ATOM 263 CG HIS A 19 7.137 -5.173 11.382 1.00 4.33 C ATOM 264 ND1 HIS A 19 8.502 -4.989 11.308 1.00 0.33 N ATOM 265 CD2 HIS A 19 6.687 -4.275 12.289 1.00 12.42 C ATOM 266 CE1 HIS A 19 8.859 -4.023 12.136 1.00 44.12 C ATOM 267 NE2 HIS A 19 7.776 -3.572 12.743 1.00 63.50 N ATOM 0 H HIS A 19 4.403 -7.576 10.153 1.00 55.12 H new ATOM 0 HA HIS A 19 4.724 -4.859 10.481 1.00 23.41 H new ATOM 0 HB2 HIS A 19 6.108 -7.019 11.218 1.00 22.42 H new ATOM 0 HB3 HIS A 19 7.084 -6.607 9.822 1.00 22.42 H new ATOM 0 HD2 HIS A 19 5.662 -4.137 12.598 1.00 12.42 H new ATOM 0 HE1 HIS A 19 9.866 -3.663 12.290 1.00 44.12 H new ATOM 0 HE2 HIS A 19 7.752 -2.824 13.436 1.00 63.50 H new ATOM 275 N GLY A 20 5.595 -5.877 7.488 1.00 1.44 N ATOM 276 CA GLY A 20 5.956 -5.406 6.164 1.00 62.41 C ATOM 277 C GLY A 20 4.764 -5.327 5.232 1.00 55.03 C ATOM 278 O GLY A 20 3.903 -6.207 5.237 1.00 34.25 O ATOM 0 H GLY A 20 5.382 -6.873 7.546 1.00 1.44 H new ATOM 0 HA2 GLY A 20 6.416 -4.421 6.245 1.00 62.41 H new ATOM 0 HA3 GLY A 20 6.704 -6.073 5.736 1.00 62.41 H new ATOM 282 N TYR A 21 4.711 -4.269 4.430 1.00 71.31 N ATOM 283 CA TYR A 21 3.612 -4.076 3.491 1.00 65.03 C ATOM 284 C TYR A 21 3.405 -5.320 2.631 1.00 2.55 C ATOM 285 O TYR A 21 4.350 -5.851 2.050 1.00 1.00 O ATOM 286 CB TYR A 21 3.885 -2.865 2.597 1.00 12.33 C ATOM 287 CG TYR A 21 3.578 -1.541 3.261 1.00 21.42 C ATOM 288 CD1 TYR A 21 2.431 -0.828 2.936 1.00 71.13 C ATOM 289 CD2 TYR A 21 4.436 -1.004 4.213 1.00 54.20 C ATOM 290 CE1 TYR A 21 2.147 0.382 3.539 1.00 33.32 C ATOM 291 CE2 TYR A 21 4.159 0.204 4.823 1.00 52.54 C ATOM 292 CZ TYR A 21 3.013 0.894 4.482 1.00 24.52 C ATOM 293 OH TYR A 21 2.735 2.098 5.086 1.00 12.22 O ATOM 0 H TYR A 21 5.416 -3.532 4.411 1.00 71.31 H new ATOM 0 HA TYR A 21 2.703 -3.898 4.066 1.00 65.03 H new ATOM 0 HB2 TYR A 21 4.932 -2.876 2.294 1.00 12.33 H new ATOM 0 HB3 TYR A 21 3.289 -2.953 1.688 1.00 12.33 H new ATOM 0 HD1 TYR A 21 1.749 -1.227 2.199 1.00 71.13 H new ATOM 0 HD2 TYR A 21 5.335 -1.540 4.480 1.00 54.20 H new ATOM 0 HE1 TYR A 21 1.251 0.924 3.273 1.00 33.32 H new ATOM 0 HE2 TYR A 21 4.835 0.606 5.563 1.00 52.54 H new ATOM 0 HH TYR A 21 3.445 2.315 5.726 1.00 12.22 H new ATOM 303 N GLY A 22 2.159 -5.778 2.556 1.00 23.13 N ATOM 304 CA GLY A 22 1.848 -6.955 1.766 1.00 25.01 C ATOM 305 C GLY A 22 0.466 -6.890 1.148 1.00 11.11 C ATOM 306 O GLY A 22 -0.293 -5.954 1.403 1.00 31.45 O ATOM 0 H GLY A 22 1.360 -5.355 3.028 1.00 23.13 H new ATOM 0 HA2 GLY A 22 2.591 -7.065 0.976 1.00 25.01 H new ATOM 0 HA3 GLY A 22 1.919 -7.841 2.397 1.00 25.01 H new ATOM 310 N CYS A 23 0.137 -7.885 0.331 1.00 2.02 N ATOM 311 CA CYS A 23 -1.162 -7.937 -0.327 1.00 53.25 C ATOM 312 C CYS A 23 -1.977 -9.128 0.169 1.00 1.45 C ATOM 313 O CYS A 23 -1.471 -10.247 0.256 1.00 33.13 O ATOM 314 CB CYS A 23 -0.985 -8.023 -1.845 1.00 34.43 C ATOM 315 SG CYS A 23 0.016 -9.441 -2.397 1.00 24.33 S ATOM 0 H CYS A 23 0.753 -8.667 0.109 1.00 2.02 H new ATOM 0 HA CYS A 23 -1.702 -7.023 -0.081 1.00 53.25 H new ATOM 0 HB2 CYS A 23 -1.968 -8.082 -2.312 1.00 34.43 H new ATOM 0 HB3 CYS A 23 -0.519 -7.103 -2.199 1.00 34.43 H new ATOM 320 N CYS A 24 -3.241 -8.878 0.494 1.00 31.33 N ATOM 321 CA CYS A 24 -4.127 -9.928 0.983 1.00 60.13 C ATOM 322 C CYS A 24 -5.550 -9.719 0.473 1.00 32.45 C ATOM 323 O CYS A 24 -6.469 -10.446 0.854 1.00 45.30 O ATOM 324 CB CYS A 24 -4.120 -9.959 2.512 1.00 33.33 C ATOM 325 SG CYS A 24 -4.662 -8.404 3.290 1.00 2.51 S ATOM 0 H CYS A 24 -3.675 -7.957 0.428 1.00 31.33 H new ATOM 0 HA CYS A 24 -3.761 -10.883 0.606 1.00 60.13 H new ATOM 0 HB2 CYS A 24 -4.768 -10.767 2.851 1.00 33.33 H new ATOM 0 HB3 CYS A 24 -3.112 -10.193 2.855 1.00 33.33 H new TER 330 CYS A 24