USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 Set 1.1: A 25 MET CE :methyl -168:sc= -0.0363 (180deg=-0.252) USER MOD Set 1.2: A 27 TYR OH : rot 165:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 1.2 (180deg=1.14) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.128 (180deg=-0.539) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0205 (180deg=-0.213) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 8.380 -9.246 0.510 1.00 0.00 N ATOM 16 CA CYS A 2 7.693 -8.021 0.641 1.00 0.00 C ATOM 17 C CYS A 2 7.400 -7.469 -0.709 1.00 0.00 C ATOM 18 O CYS A 2 7.910 -7.965 -1.729 1.00 0.00 O ATOM 19 CB CYS A 2 8.550 -7.050 1.393 1.00 0.00 C ATOM 20 SG CYS A 2 10.240 -6.872 0.739 1.00 0.00 S ATOM 0 HA CYS A 2 6.760 -8.184 1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.065 -6.074 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.608 -7.367 2.434 1.00 0.00 H new ATOM 25 N ARG A 3 6.591 -6.474 -0.737 1.00 0.00 N ATOM 26 CA ARG A 3 6.261 -5.818 -1.959 1.00 0.00 C ATOM 27 C ARG A 3 7.157 -4.616 -2.135 1.00 0.00 C ATOM 28 O ARG A 3 7.381 -3.837 -1.186 1.00 0.00 O ATOM 29 CB ARG A 3 4.792 -5.435 -1.991 1.00 0.00 C ATOM 30 CG ARG A 3 3.860 -6.632 -1.862 1.00 0.00 C ATOM 31 CD ARG A 3 2.431 -6.188 -1.853 1.00 0.00 C ATOM 32 NE ARG A 3 1.477 -7.282 -1.642 1.00 0.00 N ATOM 33 CZ ARG A 3 0.218 -7.113 -1.186 1.00 0.00 C ATOM 34 NH1 ARG A 3 -0.237 -5.898 -0.927 1.00 0.00 N ATOM 35 NH2 ARG A 3 -0.573 -8.156 -1.016 1.00 0.00 N ATOM 0 H ARG A 3 6.134 -6.086 0.088 1.00 0.00 H new ATOM 0 HA ARG A 3 6.426 -6.500 -2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.588 -4.734 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.579 -4.915 -2.925 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.027 -7.321 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.083 -7.176 -0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.296 -5.443 -1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.206 -5.698 -2.800 1.00 0.00 H new ATOM 0 HE ARG A 3 1.785 -8.231 -1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.364 -5.087 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -1.189 -5.773 -0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.233 -9.094 -1.229 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.524 -8.024 -0.671 1.00 0.00 H new ATOM 49 N TYR A 4 7.703 -4.495 -3.310 1.00 0.00 N ATOM 50 CA TYR A 4 8.599 -3.459 -3.640 1.00 0.00 C ATOM 51 C TYR A 4 7.838 -2.289 -4.234 1.00 0.00 C ATOM 52 O TYR A 4 6.607 -2.224 -4.123 1.00 0.00 O ATOM 53 CB TYR A 4 9.612 -3.999 -4.621 1.00 0.00 C ATOM 54 CG TYR A 4 10.510 -5.082 -4.063 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.512 -4.794 -3.134 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.372 -6.390 -4.483 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.336 -5.788 -2.649 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.189 -7.385 -3.998 1.00 0.00 C ATOM 59 CZ TYR A 4 12.167 -7.083 -3.086 1.00 0.00 C ATOM 60 OH TYR A 4 12.985 -8.086 -2.608 1.00 0.00 O ATOM 0 H TYR A 4 7.523 -5.141 -4.078 1.00 0.00 H new ATOM 0 HA TYR A 4 9.115 -3.104 -2.748 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.084 -4.394 -5.489 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.233 -3.175 -4.973 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.644 -3.779 -2.790 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.608 -6.637 -5.206 1.00 0.00 H new ATOM 0 HE1 TYR A 4 13.108 -5.552 -1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.060 -8.403 -4.335 1.00 0.00 H new ATOM 0 HH TYR A 4 12.730 -8.939 -3.018 1.00 0.00 H new ATOM 70 N MET A 5 8.555 -1.375 -4.859 1.00 0.00 N ATOM 71 CA MET A 5 7.960 -0.173 -5.411 1.00 0.00 C ATOM 72 C MET A 5 6.955 -0.551 -6.471 1.00 0.00 C ATOM 73 O MET A 5 7.203 -1.454 -7.265 1.00 0.00 O ATOM 74 CB MET A 5 9.030 0.750 -5.999 1.00 0.00 C ATOM 75 CG MET A 5 8.593 2.193 -6.071 1.00 0.00 C ATOM 76 SD MET A 5 9.837 3.280 -6.774 1.00 0.00 S ATOM 77 CE MET A 5 9.186 4.864 -6.251 1.00 0.00 C ATOM 0 H MET A 5 9.563 -1.444 -4.998 1.00 0.00 H new ATOM 0 HA MET A 5 7.457 0.368 -4.609 1.00 0.00 H new ATOM 0 HB2 MET A 5 9.934 0.680 -5.394 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.289 0.405 -7.000 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.683 2.260 -6.668 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.343 2.540 -5.068 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.840 5.661 -6.605 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.188 5.002 -6.667 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.133 4.894 -5.163 1.00 0.00 H new ATOM 87 N PHE A 6 5.803 0.110 -6.430 1.00 0.00 N ATOM 88 CA PHE A 6 4.667 -0.126 -7.347 1.00 0.00 C ATOM 89 C PHE A 6 3.866 -1.366 -6.949 1.00 0.00 C ATOM 90 O PHE A 6 2.815 -1.653 -7.536 1.00 0.00 O ATOM 91 CB PHE A 6 5.065 -0.157 -8.843 1.00 0.00 C ATOM 92 CG PHE A 6 5.680 1.122 -9.340 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.051 1.304 -9.293 1.00 0.00 C ATOM 94 CD2 PHE A 6 4.891 2.139 -9.843 1.00 0.00 C ATOM 95 CE1 PHE A 6 7.628 2.468 -9.735 1.00 0.00 C ATOM 96 CE2 PHE A 6 5.461 3.314 -10.293 1.00 0.00 C ATOM 97 CZ PHE A 6 6.834 3.479 -10.238 1.00 0.00 C ATOM 0 H PHE A 6 5.618 0.844 -5.746 1.00 0.00 H new ATOM 0 HA PHE A 6 4.018 0.743 -7.236 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.769 -0.973 -9.004 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.180 -0.378 -9.439 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.678 0.516 -8.902 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.819 2.014 -9.885 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.700 2.593 -9.689 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.837 4.102 -10.687 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.283 4.397 -10.588 1.00 0.00 H new ATOM 107 N GLY A 7 4.352 -2.081 -5.941 1.00 0.00 N ATOM 108 CA GLY A 7 3.627 -3.200 -5.398 1.00 0.00 C ATOM 109 C GLY A 7 2.487 -2.693 -4.558 1.00 0.00 C ATOM 110 O GLY A 7 2.610 -1.639 -3.949 1.00 0.00 O ATOM 0 H GLY A 7 5.248 -1.897 -5.489 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.248 -3.829 -6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.290 -3.820 -4.795 1.00 0.00 H new ATOM 114 N ASP A 8 1.404 -3.431 -4.531 1.00 0.00 N ATOM 115 CA ASP A 8 0.159 -3.018 -3.851 1.00 0.00 C ATOM 116 C ASP A 8 0.341 -2.873 -2.385 1.00 0.00 C ATOM 117 O ASP A 8 1.057 -3.642 -1.768 1.00 0.00 O ATOM 118 CB ASP A 8 -0.931 -4.038 -4.116 1.00 0.00 C ATOM 119 CG ASP A 8 -2.220 -3.798 -3.352 1.00 0.00 C ATOM 120 OD1 ASP A 8 -3.010 -2.935 -3.761 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.487 -4.508 -2.347 1.00 0.00 O ATOM 0 H ASP A 8 1.342 -4.346 -4.978 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.122 -2.044 -4.253 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.152 -4.045 -5.183 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.553 -5.028 -3.863 1.00 0.00 H new ATOM 126 N CYS A 9 -0.302 -1.928 -1.812 1.00 0.00 N ATOM 127 CA CYS A 9 -0.176 -1.777 -0.408 1.00 0.00 C ATOM 128 C CYS A 9 -1.395 -1.135 0.179 1.00 0.00 C ATOM 129 O CYS A 9 -2.111 -0.366 -0.497 1.00 0.00 O ATOM 130 CB CYS A 9 1.059 -0.962 -0.080 1.00 0.00 C ATOM 131 SG CYS A 9 0.884 0.839 -0.332 1.00 0.00 S ATOM 0 H CYS A 9 -0.911 -1.257 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.074 -2.769 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.330 -1.144 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.886 -1.321 -0.693 1.00 0.00 H new ATOM 136 N GLU A 10 -1.685 -1.524 1.384 1.00 0.00 N ATOM 137 CA GLU A 10 -2.702 -0.922 2.179 1.00 0.00 C ATOM 138 C GLU A 10 -2.092 -0.499 3.514 1.00 0.00 C ATOM 139 O GLU A 10 -2.590 0.406 4.188 1.00 0.00 O ATOM 140 CB GLU A 10 -3.863 -1.884 2.369 1.00 0.00 C ATOM 141 CG GLU A 10 -4.572 -2.211 1.068 1.00 0.00 C ATOM 142 CD GLU A 10 -5.710 -3.161 1.227 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.868 -2.704 1.394 1.00 0.00 O ATOM 144 OE2 GLU A 10 -5.487 -4.378 1.169 1.00 0.00 O ATOM 0 H GLU A 10 -1.204 -2.292 1.851 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.098 -0.038 1.679 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.495 -2.806 2.819 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.578 -1.451 3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.941 -1.287 0.624 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.851 -2.635 0.369 1.00 0.00 H new ATOM 151 N LYS A 11 -0.999 -1.145 3.877 1.00 0.00 N ATOM 152 CA LYS A 11 -0.259 -0.845 5.056 1.00 0.00 C ATOM 153 C LYS A 11 1.204 -0.936 4.726 1.00 0.00 C ATOM 154 O LYS A 11 1.574 -1.518 3.712 1.00 0.00 O ATOM 155 CB LYS A 11 -0.643 -1.803 6.198 1.00 0.00 C ATOM 156 CG LYS A 11 -0.791 -3.261 5.770 1.00 0.00 C ATOM 157 CD LYS A 11 -1.195 -4.155 6.927 1.00 0.00 C ATOM 158 CE LYS A 11 -1.560 -5.562 6.452 1.00 0.00 C ATOM 159 NZ LYS A 11 -0.452 -6.243 5.744 1.00 0.00 N ATOM 0 H LYS A 11 -0.603 -1.912 3.334 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.490 0.163 5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.114 -1.741 6.979 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.583 -1.468 6.637 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.537 -3.333 4.979 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.152 -3.613 5.352 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.377 -4.214 7.645 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.045 -3.715 7.448 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.858 -6.163 7.311 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.424 -5.503 5.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.737 -7.215 5.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.228 -5.725 4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.388 -6.268 6.357 1.00 0.00 H new ATOM 173 N ASP A 12 2.042 -0.411 5.580 1.00 0.00 N ATOM 174 CA ASP A 12 3.499 -0.390 5.313 1.00 0.00 C ATOM 175 C ASP A 12 4.078 -1.767 5.434 1.00 0.00 C ATOM 176 O ASP A 12 5.170 -2.041 4.953 1.00 0.00 O ATOM 177 CB ASP A 12 4.258 0.563 6.233 1.00 0.00 C ATOM 178 CG ASP A 12 3.775 1.969 6.136 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.946 2.597 5.084 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.184 2.475 7.128 1.00 0.00 O ATOM 0 H ASP A 12 1.767 0.011 6.467 1.00 0.00 H new ATOM 0 HA ASP A 12 3.617 -0.025 4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.160 0.221 7.263 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.319 0.531 5.986 1.00 0.00 H new ATOM 185 N GLU A 13 3.307 -2.639 6.049 1.00 0.00 N ATOM 186 CA GLU A 13 3.682 -4.023 6.276 1.00 0.00 C ATOM 187 C GLU A 13 3.810 -4.762 4.980 1.00 0.00 C ATOM 188 O GLU A 13 4.587 -5.707 4.865 1.00 0.00 O ATOM 189 CB GLU A 13 2.617 -4.704 7.096 1.00 0.00 C ATOM 190 CG GLU A 13 2.477 -4.147 8.489 1.00 0.00 C ATOM 191 CD GLU A 13 3.746 -4.319 9.270 1.00 0.00 C ATOM 192 OE1 GLU A 13 4.002 -5.426 9.748 1.00 0.00 O ATOM 193 OE2 GLU A 13 4.515 -3.342 9.416 1.00 0.00 O ATOM 0 H GLU A 13 2.384 -2.403 6.413 1.00 0.00 H new ATOM 0 HA GLU A 13 4.640 -4.032 6.796 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.661 -4.614 6.580 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.845 -5.768 7.161 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.219 -3.089 8.437 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.658 -4.649 9.004 1.00 0.00 H new ATOM 200 N ASP A 14 3.061 -4.310 3.999 1.00 0.00 N ATOM 201 CA ASP A 14 3.016 -4.964 2.723 1.00 0.00 C ATOM 202 C ASP A 14 4.313 -4.699 1.980 1.00 0.00 C ATOM 203 O ASP A 14 4.812 -5.538 1.234 1.00 0.00 O ATOM 204 CB ASP A 14 1.821 -4.464 1.884 1.00 0.00 C ATOM 205 CG ASP A 14 0.481 -4.499 2.604 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.120 -5.538 3.215 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.251 -3.496 2.560 1.00 0.00 O ATOM 0 H ASP A 14 2.470 -3.481 4.069 1.00 0.00 H new ATOM 0 HA ASP A 14 2.891 -6.035 2.884 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.021 -3.441 1.566 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.749 -5.070 0.981 1.00 0.00 H new ATOM 212 N CYS A 15 4.888 -3.559 2.256 1.00 0.00 N ATOM 213 CA CYS A 15 6.078 -3.116 1.582 1.00 0.00 C ATOM 214 C CYS A 15 7.310 -3.466 2.384 1.00 0.00 C ATOM 215 O CYS A 15 7.251 -3.653 3.614 1.00 0.00 O ATOM 216 CB CYS A 15 6.035 -1.613 1.411 1.00 0.00 C ATOM 217 SG CYS A 15 4.441 -0.995 0.813 1.00 0.00 S ATOM 0 H CYS A 15 4.541 -2.907 2.960 1.00 0.00 H new ATOM 0 HA CYS A 15 6.123 -3.612 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.263 -1.141 2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.816 -1.313 0.713 1.00 0.00 H new ATOM 222 N CYS A 16 8.411 -3.575 1.693 1.00 0.00 N ATOM 223 CA CYS A 16 9.714 -3.795 2.288 1.00 0.00 C ATOM 224 C CYS A 16 10.094 -2.623 3.215 1.00 0.00 C ATOM 225 O CYS A 16 9.442 -1.565 3.208 1.00 0.00 O ATOM 226 CB CYS A 16 10.731 -3.924 1.178 1.00 0.00 C ATOM 227 SG CYS A 16 10.203 -5.048 -0.140 1.00 0.00 S ATOM 0 H CYS A 16 8.435 -3.513 0.675 1.00 0.00 H new ATOM 0 HA CYS A 16 9.692 -4.705 2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.923 -2.939 0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.673 -4.280 1.596 1.00 0.00 H new ATOM 232 N LYS A 17 11.164 -2.792 3.945 1.00 0.00 N ATOM 233 CA LYS A 17 11.579 -1.837 4.981 1.00 0.00 C ATOM 234 C LYS A 17 12.108 -0.578 4.367 1.00 0.00 C ATOM 235 O LYS A 17 11.804 0.523 4.811 1.00 0.00 O ATOM 236 CB LYS A 17 12.646 -2.445 5.851 1.00 0.00 C ATOM 237 CG LYS A 17 12.263 -3.760 6.463 1.00 0.00 C ATOM 238 CD LYS A 17 11.054 -3.638 7.380 1.00 0.00 C ATOM 239 CE LYS A 17 10.634 -4.986 7.938 1.00 0.00 C ATOM 240 NZ LYS A 17 9.378 -4.897 8.714 1.00 0.00 N ATOM 0 H LYS A 17 11.787 -3.594 3.850 1.00 0.00 H new ATOM 0 HA LYS A 17 10.703 -1.597 5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.549 -2.583 5.257 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.893 -1.744 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.046 -4.477 5.672 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.107 -4.155 7.028 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.287 -2.961 8.202 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.223 -3.197 6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.505 -5.693 7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.427 -5.378 8.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.127 -5.839 9.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.508 -4.242 9.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.615 -4.548 8.100 1.00 0.00 H new ATOM 254 N HIS A 18 12.900 -0.757 3.342 1.00 0.00 N ATOM 255 CA HIS A 18 13.456 0.365 2.537 1.00 0.00 C ATOM 256 C HIS A 18 12.373 1.165 1.807 1.00 0.00 C ATOM 257 O HIS A 18 12.676 2.109 1.088 1.00 0.00 O ATOM 258 CB HIS A 18 14.475 -0.121 1.492 1.00 0.00 C ATOM 259 CG HIS A 18 15.790 -0.562 2.037 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.253 -1.850 1.982 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.781 0.165 2.592 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.482 -1.872 2.487 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.856 -0.667 2.874 1.00 0.00 N ATOM 0 H HIS A 18 13.195 -1.678 3.019 1.00 0.00 H new ATOM 0 HA HIS A 18 13.950 1.011 3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.034 -0.950 0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.649 0.684 0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.744 1.227 2.786 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.094 -2.758 2.570 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.748 -0.402 3.292 1.00 0.00 H new ATOM 271 N LEU A 19 11.140 0.787 1.977 1.00 0.00 N ATOM 272 CA LEU A 19 10.058 1.440 1.328 1.00 0.00 C ATOM 273 C LEU A 19 8.994 1.819 2.323 1.00 0.00 C ATOM 274 O LEU A 19 9.171 1.663 3.539 1.00 0.00 O ATOM 275 CB LEU A 19 9.451 0.569 0.222 1.00 0.00 C ATOM 276 CG LEU A 19 10.301 0.352 -1.024 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.208 -0.854 -0.903 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.427 0.257 -2.231 1.00 0.00 C ATOM 0 H LEU A 19 10.862 0.010 2.576 1.00 0.00 H new ATOM 0 HA LEU A 19 10.455 2.344 0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.217 -0.407 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.506 1.018 -0.085 1.00 0.00 H new ATOM 0 HG LEU A 19 10.956 1.217 -1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.792 -0.964 -1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.881 -0.719 -0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.605 -1.749 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.044 0.102 -3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.739 -0.581 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.859 1.180 -2.342 1.00 0.00 H new ATOM 290 N GLY A 20 7.927 2.349 1.812 1.00 0.00 N ATOM 291 CA GLY A 20 6.792 2.683 2.593 1.00 0.00 C ATOM 292 C GLY A 20 5.573 2.616 1.730 1.00 0.00 C ATOM 293 O GLY A 20 5.692 2.642 0.496 1.00 0.00 O ATOM 0 H GLY A 20 7.825 2.563 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.697 1.995 3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.903 3.683 3.011 1.00 0.00 H new ATOM 297 N CYS A 21 4.427 2.522 2.323 1.00 0.00 N ATOM 298 CA CYS A 21 3.211 2.424 1.557 1.00 0.00 C ATOM 299 C CYS A 21 2.665 3.801 1.217 1.00 0.00 C ATOM 300 O CYS A 21 2.599 4.690 2.073 1.00 0.00 O ATOM 301 CB CYS A 21 2.160 1.611 2.322 1.00 0.00 C ATOM 302 SG CYS A 21 0.512 1.550 1.534 1.00 0.00 S ATOM 0 H CYS A 21 4.299 2.510 3.335 1.00 0.00 H new ATOM 0 HA CYS A 21 3.443 1.911 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.527 0.592 2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.053 2.032 3.322 1.00 0.00 H new ATOM 307 N LYS A 22 2.327 4.006 -0.020 1.00 0.00 N ATOM 308 CA LYS A 22 1.669 5.205 -0.410 1.00 0.00 C ATOM 309 C LYS A 22 0.236 4.955 -0.616 1.00 0.00 C ATOM 310 O LYS A 22 -0.177 4.384 -1.621 1.00 0.00 O ATOM 311 CB LYS A 22 2.280 5.862 -1.626 1.00 0.00 C ATOM 312 CG LYS A 22 3.575 6.539 -1.331 1.00 0.00 C ATOM 313 CD LYS A 22 3.395 7.671 -0.333 1.00 0.00 C ATOM 314 CE LYS A 22 4.697 8.422 -0.120 1.00 0.00 C ATOM 315 NZ LYS A 22 5.227 8.976 -1.382 1.00 0.00 N ATOM 0 H LYS A 22 2.500 3.348 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 22 1.801 5.912 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.437 5.110 -2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.578 6.592 -2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.285 5.813 -0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.001 6.931 -2.255 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.629 8.359 -0.692 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.043 7.270 0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.537 9.231 0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.435 7.751 0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.948 9.695 -1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.654 8.212 -1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.452 9.412 -1.922 1.00 0.00 H new ATOM 329 N ARG A 23 -0.529 5.448 0.303 1.00 0.00 N ATOM 330 CA ARG A 23 -1.960 5.283 0.320 1.00 0.00 C ATOM 331 C ARG A 23 -2.615 6.174 -0.726 1.00 0.00 C ATOM 332 O ARG A 23 -3.818 6.099 -0.967 1.00 0.00 O ATOM 333 CB ARG A 23 -2.538 5.613 1.701 1.00 0.00 C ATOM 334 CG ARG A 23 -2.115 4.708 2.860 1.00 0.00 C ATOM 335 CD ARG A 23 -0.691 4.922 3.360 1.00 0.00 C ATOM 336 NE ARG A 23 -0.482 4.189 4.617 1.00 0.00 N ATOM 337 CZ ARG A 23 0.691 3.848 5.155 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.822 4.150 4.557 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.723 3.194 6.304 1.00 0.00 N ATOM 0 H ARG A 23 -0.173 5.993 1.088 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.172 4.239 0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.259 6.637 1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.625 5.587 1.629 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.803 4.863 3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.222 3.669 2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.022 4.582 2.609 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.508 5.985 3.515 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.319 3.913 5.131 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.811 4.652 3.669 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.710 3.882 4.981 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.147 2.951 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.618 2.932 6.717 1.00 0.00 H new ATOM 353 N LYS A 24 -1.817 6.990 -1.363 1.00 0.00 N ATOM 354 CA LYS A 24 -2.312 7.908 -2.344 1.00 0.00 C ATOM 355 C LYS A 24 -2.305 7.221 -3.680 1.00 0.00 C ATOM 356 O LYS A 24 -3.131 7.496 -4.546 1.00 0.00 O ATOM 357 CB LYS A 24 -1.441 9.181 -2.365 1.00 0.00 C ATOM 358 CG LYS A 24 -1.840 10.239 -3.403 1.00 0.00 C ATOM 359 CD LYS A 24 -3.275 10.749 -3.224 1.00 0.00 C ATOM 360 CE LYS A 24 -3.487 11.429 -1.877 1.00 0.00 C ATOM 361 NZ LYS A 24 -4.858 11.968 -1.747 1.00 0.00 N ATOM 0 H LYS A 24 -0.809 7.034 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.330 8.212 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.473 9.638 -1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.407 8.889 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.151 11.081 -3.337 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.733 9.817 -4.402 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.510 11.452 -4.023 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.969 9.914 -3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.299 10.715 -1.075 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.765 12.237 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.965 12.423 -0.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.029 12.668 -2.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.546 11.193 -1.834 1.00 0.00 H new ATOM 375 N MET A 25 -1.370 6.310 -3.826 1.00 0.00 N ATOM 376 CA MET A 25 -1.184 5.597 -5.061 1.00 0.00 C ATOM 377 C MET A 25 -1.524 4.123 -4.940 1.00 0.00 C ATOM 378 O MET A 25 -1.559 3.405 -5.940 1.00 0.00 O ATOM 379 CB MET A 25 0.234 5.779 -5.560 1.00 0.00 C ATOM 380 CG MET A 25 0.552 7.193 -6.013 1.00 0.00 C ATOM 381 SD MET A 25 -0.564 7.780 -7.324 1.00 0.00 S ATOM 382 CE MET A 25 -0.216 6.624 -8.656 1.00 0.00 C ATOM 0 H MET A 25 -0.718 6.045 -3.088 1.00 0.00 H new ATOM 0 HA MET A 25 -1.879 6.020 -5.786 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.926 5.498 -4.766 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.407 5.095 -6.391 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.488 7.867 -5.159 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.580 7.232 -6.373 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.664 6.989 -9.580 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.862 6.533 -8.786 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.635 5.648 -8.410 1.00 0.00 H new ATOM 392 N LYS A 26 -1.731 3.684 -3.703 1.00 0.00 N ATOM 393 CA LYS A 26 -2.049 2.290 -3.345 1.00 0.00 C ATOM 394 C LYS A 26 -0.903 1.369 -3.663 1.00 0.00 C ATOM 395 O LYS A 26 -1.081 0.162 -3.872 1.00 0.00 O ATOM 396 CB LYS A 26 -3.357 1.803 -3.972 1.00 0.00 C ATOM 397 CG LYS A 26 -4.552 2.655 -3.590 1.00 0.00 C ATOM 398 CD LYS A 26 -4.590 2.871 -2.088 1.00 0.00 C ATOM 399 CE LYS A 26 -5.825 3.644 -1.654 1.00 0.00 C ATOM 400 NZ LYS A 26 -7.069 2.903 -1.932 1.00 0.00 N ATOM 0 H LYS A 26 -1.683 4.300 -2.892 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.202 2.271 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.253 1.798 -5.057 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.539 0.773 -3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.499 3.616 -4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.472 2.170 -3.917 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.571 1.906 -1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.696 3.412 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.762 3.858 -0.587 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.852 4.603 -2.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.861 3.354 -1.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.257 2.911 -2.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.968 1.920 -1.607 1.00 0.00 H new ATOM 414 N TYR A 27 0.269 1.921 -3.615 1.00 0.00 N ATOM 415 CA TYR A 27 1.458 1.156 -3.883 1.00 0.00 C ATOM 416 C TYR A 27 2.612 1.613 -3.046 1.00 0.00 C ATOM 417 O TYR A 27 2.601 2.718 -2.496 1.00 0.00 O ATOM 418 CB TYR A 27 1.852 1.081 -5.389 1.00 0.00 C ATOM 419 CG TYR A 27 2.228 2.378 -6.113 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.271 3.186 -5.672 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.575 2.751 -7.274 1.00 0.00 C ATOM 422 CE1 TYR A 27 3.642 4.318 -6.350 1.00 0.00 C ATOM 423 CE2 TYR A 27 1.938 3.892 -7.963 1.00 0.00 C ATOM 424 CZ TYR A 27 2.974 4.673 -7.496 1.00 0.00 C ATOM 425 OH TYR A 27 3.340 5.815 -8.175 1.00 0.00 O ATOM 0 H TYR A 27 0.434 2.903 -3.392 1.00 0.00 H new ATOM 0 HA TYR A 27 1.203 0.136 -3.597 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.695 0.396 -5.477 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.018 0.631 -5.928 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.802 2.914 -4.772 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.767 2.140 -7.648 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.455 4.927 -5.985 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.412 4.171 -8.864 1.00 0.00 H new ATOM 0 HH TYR A 27 2.945 5.803 -9.072 1.00 0.00 H new ATOM 435 N CYS A 28 3.589 0.780 -2.960 1.00 0.00 N ATOM 436 CA CYS A 28 4.769 1.052 -2.200 1.00 0.00 C ATOM 437 C CYS A 28 5.683 2.010 -2.954 1.00 0.00 C ATOM 438 O CYS A 28 5.892 1.871 -4.174 1.00 0.00 O ATOM 439 CB CYS A 28 5.497 -0.253 -1.911 1.00 0.00 C ATOM 440 SG CYS A 28 4.448 -1.523 -1.135 1.00 0.00 S ATOM 0 H CYS A 28 3.595 -0.129 -3.423 1.00 0.00 H new ATOM 0 HA CYS A 28 4.485 1.523 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.900 -0.648 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.346 -0.048 -1.259 1.00 0.00 H new ATOM 445 N ALA A 29 6.190 2.981 -2.245 1.00 0.00 N ATOM 446 CA ALA A 29 7.134 3.936 -2.765 1.00 0.00 C ATOM 447 C ALA A 29 8.340 3.885 -1.858 1.00 0.00 C ATOM 448 O ALA A 29 8.315 3.130 -0.900 1.00 0.00 O ATOM 449 CB ALA A 29 6.526 5.323 -2.798 1.00 0.00 C ATOM 0 H ALA A 29 5.953 3.135 -1.265 1.00 0.00 H new ATOM 0 HA ALA A 29 7.416 3.697 -3.791 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.255 6.030 -3.194 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.642 5.318 -3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.243 5.620 -1.788 1.00 0.00 H new ATOM 455 N TRP A 30 9.361 4.689 -2.096 1.00 0.00 N ATOM 456 CA TRP A 30 10.593 4.590 -1.289 1.00 0.00 C ATOM 457 C TRP A 30 10.450 5.080 0.137 1.00 0.00 C ATOM 458 O TRP A 30 11.372 4.960 0.933 1.00 0.00 O ATOM 459 CB TRP A 30 11.795 5.230 -1.963 1.00 0.00 C ATOM 460 CG TRP A 30 12.262 4.480 -3.146 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.145 4.825 -4.441 1.00 0.00 C ATOM 462 CD2 TRP A 30 12.910 3.235 -3.112 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.708 3.849 -5.232 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.183 2.854 -4.423 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.281 2.418 -2.081 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.828 1.659 -4.726 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.920 1.232 -2.358 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.192 0.860 -3.675 1.00 0.00 C ATOM 0 H TRP A 30 9.377 5.406 -2.821 1.00 0.00 H new ATOM 0 HA TRP A 30 10.775 3.517 -1.225 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.538 6.246 -2.262 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.610 5.306 -1.243 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.680 5.730 -4.805 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.762 3.865 -6.250 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.075 2.701 -1.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.033 1.373 -5.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.214 0.582 -1.548 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.698 -0.074 -3.869 1.00 0.00 H new ATOM 479 N ASP A 31 9.309 5.595 0.461 1.00 0.00 N ATOM 480 CA ASP A 31 9.019 6.055 1.762 1.00 0.00 C ATOM 481 C ASP A 31 7.533 6.179 1.853 1.00 0.00 C ATOM 482 O ASP A 31 6.841 6.180 0.835 1.00 0.00 O ATOM 483 CB ASP A 31 9.705 7.401 2.088 1.00 0.00 C ATOM 484 CG ASP A 31 9.128 8.585 1.370 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.237 9.238 1.914 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.573 8.909 0.250 1.00 0.00 O ATOM 0 H ASP A 31 8.538 5.706 -0.197 1.00 0.00 H new ATOM 0 HA ASP A 31 9.408 5.348 2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.640 7.576 3.162 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.764 7.323 1.841 1.00 0.00 H new