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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc=-0.00146 (180deg=-0.00146) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 1.18 (180deg=0.414) USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= -0.144 (180deg=-0.617) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -168:sc= -0.109 (180deg=-0.385) USER MOD Single : A 26 LYS NZ :NH3+ 153:sc= 1.22 (180deg=0.603) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.477 -9.348 0.714 1.00 0.00 N ATOM 16 CA CYS A 2 6.973 -8.000 0.707 1.00 0.00 C ATOM 17 C CYS A 2 6.885 -7.428 -0.682 1.00 0.00 C ATOM 18 O CYS A 2 7.381 -8.009 -1.664 1.00 0.00 O ATOM 19 CB CYS A 2 7.861 -7.122 1.563 1.00 0.00 C ATOM 20 SG CYS A 2 9.628 -7.208 1.133 1.00 0.00 S ATOM 0 HA CYS A 2 5.962 -8.027 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.526 -6.089 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.738 -7.408 2.608 1.00 0.00 H new ATOM 25 N ARG A 3 6.235 -6.316 -0.767 1.00 0.00 N ATOM 26 CA ARG A 3 6.106 -5.591 -1.994 1.00 0.00 C ATOM 27 C ARG A 3 7.174 -4.545 -2.088 1.00 0.00 C ATOM 28 O ARG A 3 7.441 -3.810 -1.120 1.00 0.00 O ATOM 29 CB ARG A 3 4.719 -4.953 -2.142 1.00 0.00 C ATOM 30 CG ARG A 3 3.696 -5.804 -2.886 1.00 0.00 C ATOM 31 CD ARG A 3 3.439 -7.147 -2.235 1.00 0.00 C ATOM 32 NE ARG A 3 2.803 -7.045 -0.917 1.00 0.00 N ATOM 33 CZ ARG A 3 1.839 -7.882 -0.484 1.00 0.00 C ATOM 34 NH1 ARG A 3 1.298 -8.775 -1.319 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.396 -7.806 0.771 1.00 0.00 N ATOM 0 H ARG A 3 5.769 -5.875 0.026 1.00 0.00 H new ATOM 0 HA ARG A 3 6.224 -6.302 -2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.330 -4.730 -1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.827 -4.002 -2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.757 -5.255 -2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.042 -5.964 -3.907 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.805 -7.744 -2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.384 -7.680 -2.133 1.00 0.00 H new ATOM 0 HE ARG A 3 3.108 -6.298 -0.293 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.614 -8.825 -2.287 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.569 -9.407 -0.988 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.787 -7.112 1.409 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.666 -8.442 1.094 1.00 0.00 H new ATOM 49 N TYR A 4 7.809 -4.512 -3.213 1.00 0.00 N ATOM 50 CA TYR A 4 8.777 -3.549 -3.515 1.00 0.00 C ATOM 51 C TYR A 4 8.085 -2.389 -4.218 1.00 0.00 C ATOM 52 O TYR A 4 6.854 -2.275 -4.155 1.00 0.00 O ATOM 53 CB TYR A 4 9.838 -4.172 -4.395 1.00 0.00 C ATOM 54 CG TYR A 4 10.720 -5.190 -3.710 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.587 -6.539 -3.983 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.700 -4.799 -2.799 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.398 -7.470 -3.375 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.513 -5.730 -2.185 1.00 0.00 C ATOM 59 CZ TYR A 4 12.359 -7.064 -2.481 1.00 0.00 C ATOM 60 OH TYR A 4 13.170 -8.006 -1.871 1.00 0.00 O ATOM 0 H TYR A 4 7.652 -5.185 -3.963 1.00 0.00 H new ATOM 0 HA TYR A 4 9.263 -3.179 -2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.349 -4.650 -5.244 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.469 -3.378 -4.795 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.835 -6.867 -4.685 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.825 -3.751 -2.570 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.279 -8.519 -3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.265 -5.413 -1.477 1.00 0.00 H new ATOM 0 HH TYR A 4 13.798 -7.556 -1.268 1.00 0.00 H new ATOM 70 N MET A 5 8.839 -1.548 -4.884 1.00 0.00 N ATOM 71 CA MET A 5 8.284 -0.353 -5.498 1.00 0.00 C ATOM 72 C MET A 5 7.257 -0.723 -6.552 1.00 0.00 C ATOM 73 O MET A 5 7.442 -1.688 -7.293 1.00 0.00 O ATOM 74 CB MET A 5 9.385 0.501 -6.106 1.00 0.00 C ATOM 75 CG MET A 5 8.988 1.938 -6.309 1.00 0.00 C ATOM 76 SD MET A 5 10.271 2.899 -7.099 1.00 0.00 S ATOM 77 CE MET A 5 9.696 4.541 -6.715 1.00 0.00 C ATOM 0 H MET A 5 9.843 -1.665 -5.018 1.00 0.00 H new ATOM 0 HA MET A 5 7.788 0.229 -4.721 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.262 0.463 -5.460 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.677 0.074 -7.066 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.083 1.979 -6.915 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.746 2.384 -5.344 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.384 5.275 -7.135 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.704 4.688 -7.141 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.648 4.666 -5.633 1.00 0.00 H new ATOM 87 N PHE A 6 6.145 0.018 -6.556 1.00 0.00 N ATOM 88 CA PHE A 6 4.999 -0.174 -7.480 1.00 0.00 C ATOM 89 C PHE A 6 4.132 -1.362 -7.072 1.00 0.00 C ATOM 90 O PHE A 6 3.070 -1.612 -7.672 1.00 0.00 O ATOM 91 CB PHE A 6 5.416 -0.278 -8.966 1.00 0.00 C ATOM 92 CG PHE A 6 6.133 0.933 -9.483 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.513 0.983 -9.474 1.00 0.00 C ATOM 94 CD2 PHE A 6 5.429 2.020 -9.965 1.00 0.00 C ATOM 95 CE1 PHE A 6 8.185 2.086 -9.933 1.00 0.00 C ATOM 96 CE2 PHE A 6 6.096 3.135 -10.433 1.00 0.00 C ATOM 97 CZ PHE A 6 7.478 3.169 -10.417 1.00 0.00 C ATOM 0 H PHE A 6 6.003 0.790 -5.905 1.00 0.00 H new ATOM 0 HA PHE A 6 4.400 0.732 -7.390 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.058 -1.150 -9.093 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.526 -0.447 -9.572 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.072 0.139 -9.099 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.349 1.997 -9.976 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.265 2.108 -9.916 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.539 3.979 -10.811 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.003 4.040 -10.782 1.00 0.00 H new ATOM 107 N GLY A 7 4.575 -2.084 -6.055 1.00 0.00 N ATOM 108 CA GLY A 7 3.811 -3.180 -5.531 1.00 0.00 C ATOM 109 C GLY A 7 2.649 -2.650 -4.746 1.00 0.00 C ATOM 110 O GLY A 7 2.766 -1.591 -4.130 1.00 0.00 O ATOM 0 H GLY A 7 5.464 -1.922 -5.582 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.456 -3.811 -6.345 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.439 -3.804 -4.895 1.00 0.00 H new ATOM 114 N ASP A 8 1.543 -3.355 -4.775 1.00 0.00 N ATOM 115 CA ASP A 8 0.325 -2.898 -4.114 1.00 0.00 C ATOM 116 C ASP A 8 0.438 -3.025 -2.639 1.00 0.00 C ATOM 117 O ASP A 8 1.045 -3.983 -2.123 1.00 0.00 O ATOM 118 CB ASP A 8 -0.872 -3.680 -4.602 1.00 0.00 C ATOM 119 CG ASP A 8 -2.210 -3.208 -4.045 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.619 -3.661 -2.961 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.888 -2.397 -4.714 1.00 0.00 O ATOM 0 H ASP A 8 1.453 -4.253 -5.250 1.00 0.00 H new ATOM 0 HA ASP A 8 0.189 -1.846 -4.364 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.907 -3.624 -5.690 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.735 -4.729 -4.341 1.00 0.00 H new ATOM 126 N CYS A 9 -0.152 -2.114 -1.956 1.00 0.00 N ATOM 127 CA CYS A 9 -0.086 -2.109 -0.548 1.00 0.00 C ATOM 128 C CYS A 9 -1.292 -1.414 0.034 1.00 0.00 C ATOM 129 O CYS A 9 -1.914 -0.563 -0.625 1.00 0.00 O ATOM 130 CB CYS A 9 1.181 -1.394 -0.141 1.00 0.00 C ATOM 131 SG CYS A 9 1.230 0.371 -0.626 1.00 0.00 S ATOM 0 H CYS A 9 -0.694 -1.351 -2.361 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.078 -3.131 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.295 -1.466 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.034 -1.906 -0.586 1.00 0.00 H new ATOM 136 N GLU A 10 -1.648 -1.793 1.227 1.00 0.00 N ATOM 137 CA GLU A 10 -2.689 -1.135 1.966 1.00 0.00 C ATOM 138 C GLU A 10 -2.075 -0.460 3.167 1.00 0.00 C ATOM 139 O GLU A 10 -2.513 0.609 3.598 1.00 0.00 O ATOM 140 CB GLU A 10 -3.770 -2.122 2.373 1.00 0.00 C ATOM 141 CG GLU A 10 -4.728 -2.476 1.255 1.00 0.00 C ATOM 142 CD GLU A 10 -5.553 -1.283 0.842 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.504 -0.935 1.571 1.00 0.00 O ATOM 144 OE2 GLU A 10 -5.278 -0.666 -0.213 1.00 0.00 O ATOM 0 H GLU A 10 -1.220 -2.576 1.721 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.168 -0.383 1.340 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.297 -3.035 2.736 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.336 -1.703 3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.168 -2.848 0.397 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.387 -3.282 1.579 1.00 0.00 H new ATOM 151 N LYS A 11 -1.043 -1.078 3.681 1.00 0.00 N ATOM 152 CA LYS A 11 -0.291 -0.565 4.767 1.00 0.00 C ATOM 153 C LYS A 11 1.167 -0.653 4.411 1.00 0.00 C ATOM 154 O LYS A 11 1.543 -1.383 3.495 1.00 0.00 O ATOM 155 CB LYS A 11 -0.606 -1.339 6.055 1.00 0.00 C ATOM 156 CG LYS A 11 -0.508 -2.848 5.917 1.00 0.00 C ATOM 157 CD LYS A 11 -1.053 -3.573 7.131 1.00 0.00 C ATOM 158 CE LYS A 11 -0.957 -5.089 6.965 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.655 -5.586 5.751 1.00 0.00 N ATOM 0 H LYS A 11 -0.704 -1.976 3.337 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.554 0.476 4.952 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.078 -1.012 6.838 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.613 -1.081 6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.056 -3.166 5.030 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.534 -3.130 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.499 -3.267 8.018 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.093 -3.288 7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.093 -5.378 6.917 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.381 -5.573 7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.076 -6.516 5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.404 -4.917 5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.974 -5.674 4.970 1.00 0.00 H new ATOM 173 N ASP A 12 1.993 0.032 5.152 1.00 0.00 N ATOM 174 CA ASP A 12 3.447 0.104 4.852 1.00 0.00 C ATOM 175 C ASP A 12 4.102 -1.216 5.116 1.00 0.00 C ATOM 176 O ASP A 12 5.195 -1.497 4.637 1.00 0.00 O ATOM 177 CB ASP A 12 4.148 1.169 5.687 1.00 0.00 C ATOM 178 CG ASP A 12 3.502 2.510 5.592 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.760 2.874 6.534 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.685 3.198 4.597 1.00 0.00 O ATOM 0 H ASP A 12 1.709 0.560 5.977 1.00 0.00 H new ATOM 0 HA ASP A 12 3.539 0.367 3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.162 0.853 6.730 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.186 1.249 5.364 1.00 0.00 H new ATOM 185 N GLU A 13 3.394 -2.039 5.846 1.00 0.00 N ATOM 186 CA GLU A 13 3.865 -3.331 6.262 1.00 0.00 C ATOM 187 C GLU A 13 3.875 -4.276 5.091 1.00 0.00 C ATOM 188 O GLU A 13 4.625 -5.252 5.067 1.00 0.00 O ATOM 189 CB GLU A 13 2.944 -3.879 7.314 1.00 0.00 C ATOM 190 CG GLU A 13 2.668 -2.900 8.459 1.00 0.00 C ATOM 191 CD GLU A 13 3.930 -2.333 9.089 1.00 0.00 C ATOM 192 OE1 GLU A 13 4.195 -1.109 8.946 1.00 0.00 O ATOM 193 OE2 GLU A 13 4.692 -3.097 9.722 1.00 0.00 O ATOM 0 H GLU A 13 2.453 -1.823 6.174 1.00 0.00 H new ATOM 0 HA GLU A 13 4.875 -3.230 6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.998 -4.156 6.848 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.377 -4.792 7.724 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.057 -2.078 8.085 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.084 -3.407 9.227 1.00 0.00 H new ATOM 200 N ASP A 14 3.047 -3.968 4.102 1.00 0.00 N ATOM 201 CA ASP A 14 2.934 -4.807 2.932 1.00 0.00 C ATOM 202 C ASP A 14 4.132 -4.572 2.034 1.00 0.00 C ATOM 203 O ASP A 14 4.421 -5.368 1.132 1.00 0.00 O ATOM 204 CB ASP A 14 1.646 -4.538 2.138 1.00 0.00 C ATOM 205 CG ASP A 14 0.365 -4.604 2.943 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.389 -3.623 2.932 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.108 -5.635 3.620 1.00 0.00 O ATOM 0 H ASP A 14 2.447 -3.143 4.093 1.00 0.00 H new ATOM 0 HA ASP A 14 2.899 -5.842 3.272 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.719 -3.551 1.682 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.582 -5.261 1.324 1.00 0.00 H new ATOM 212 N CYS A 15 4.816 -3.481 2.289 1.00 0.00 N ATOM 213 CA CYS A 15 5.995 -3.118 1.565 1.00 0.00 C ATOM 214 C CYS A 15 7.197 -3.516 2.368 1.00 0.00 C ATOM 215 O CYS A 15 7.115 -3.693 3.594 1.00 0.00 O ATOM 216 CB CYS A 15 6.048 -1.617 1.343 1.00 0.00 C ATOM 217 SG CYS A 15 4.533 -0.928 0.641 1.00 0.00 S ATOM 0 H CYS A 15 4.559 -2.816 3.018 1.00 0.00 H new ATOM 0 HA CYS A 15 5.982 -3.624 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.252 -1.126 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.882 -1.387 0.680 1.00 0.00 H new ATOM 222 N CYS A 16 8.284 -3.695 1.688 1.00 0.00 N ATOM 223 CA CYS A 16 9.551 -4.009 2.287 1.00 0.00 C ATOM 224 C CYS A 16 10.063 -2.859 3.182 1.00 0.00 C ATOM 225 O CYS A 16 9.513 -1.750 3.181 1.00 0.00 O ATOM 226 CB CYS A 16 10.538 -4.314 1.190 1.00 0.00 C ATOM 227 SG CYS A 16 9.938 -5.559 0.003 1.00 0.00 S ATOM 0 H CYS A 16 8.321 -3.626 0.671 1.00 0.00 H new ATOM 0 HA CYS A 16 9.432 -4.878 2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.770 -3.394 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.468 -4.666 1.636 1.00 0.00 H new ATOM 232 N LYS A 17 11.154 -3.125 3.863 1.00 0.00 N ATOM 233 CA LYS A 17 11.726 -2.249 4.914 1.00 0.00 C ATOM 234 C LYS A 17 12.109 -0.898 4.404 1.00 0.00 C ATOM 235 O LYS A 17 11.715 0.136 4.952 1.00 0.00 O ATOM 236 CB LYS A 17 12.953 -2.915 5.487 1.00 0.00 C ATOM 237 CG LYS A 17 12.629 -4.223 6.088 1.00 0.00 C ATOM 238 CD LYS A 17 13.852 -4.948 6.595 1.00 0.00 C ATOM 239 CE LYS A 17 13.480 -6.308 7.142 1.00 0.00 C ATOM 240 NZ LYS A 17 12.787 -7.137 6.124 1.00 0.00 N ATOM 0 H LYS A 17 11.698 -3.974 3.713 1.00 0.00 H new ATOM 0 HA LYS A 17 10.955 -2.105 5.670 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.696 -3.049 4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.400 -2.268 6.241 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.930 -4.077 6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.124 -4.844 5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.575 -5.061 5.787 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.334 -4.357 7.374 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.379 -6.823 7.480 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.836 -6.187 8.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.833 -8.138 6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.792 -6.842 6.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.250 -7.013 5.201 1.00 0.00 H new ATOM 254 N HIS A 18 12.867 -0.922 3.361 1.00 0.00 N ATOM 255 CA HIS A 18 13.391 0.295 2.724 1.00 0.00 C ATOM 256 C HIS A 18 12.321 1.103 2.000 1.00 0.00 C ATOM 257 O HIS A 18 12.620 2.147 1.411 1.00 0.00 O ATOM 258 CB HIS A 18 14.534 -0.010 1.744 1.00 0.00 C ATOM 259 CG HIS A 18 15.787 -0.542 2.373 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.306 -1.791 2.117 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.663 0.060 3.210 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.452 -1.911 2.785 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.720 -0.810 3.469 1.00 0.00 N ATOM 0 H HIS A 18 13.159 -1.785 2.901 1.00 0.00 H new ATOM 0 HA HIS A 18 13.773 0.897 3.549 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.179 -0.734 1.010 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.778 0.902 1.200 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.559 1.057 3.613 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.079 -2.790 2.770 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.531 -0.635 4.062 1.00 0.00 H new ATOM 271 N LEU A 19 11.092 0.672 2.061 1.00 0.00 N ATOM 272 CA LEU A 19 10.042 1.348 1.361 1.00 0.00 C ATOM 273 C LEU A 19 8.926 1.802 2.283 1.00 0.00 C ATOM 274 O LEU A 19 8.920 1.509 3.489 1.00 0.00 O ATOM 275 CB LEU A 19 9.477 0.499 0.211 1.00 0.00 C ATOM 276 CG LEU A 19 10.414 0.252 -0.976 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.262 -0.994 -0.800 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.642 0.218 -2.262 1.00 0.00 C ATOM 0 H LEU A 19 10.795 -0.147 2.591 1.00 0.00 H new ATOM 0 HA LEU A 19 10.497 2.241 0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.176 -0.467 0.615 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.575 0.984 -0.161 1.00 0.00 H new ATOM 0 HG LEU A 19 11.110 1.090 -1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.907 -1.121 -1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.876 -0.893 0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.613 -1.864 -0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.326 0.042 -3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.905 -0.584 -2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.134 1.171 -2.407 1.00 0.00 H new ATOM 290 N GLY A 20 8.018 2.542 1.715 1.00 0.00 N ATOM 291 CA GLY A 20 6.860 3.025 2.400 1.00 0.00 C ATOM 292 C GLY A 20 5.685 2.908 1.478 1.00 0.00 C ATOM 293 O GLY A 20 5.870 2.879 0.258 1.00 0.00 O ATOM 0 H GLY A 20 8.066 2.832 0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.688 2.448 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.003 4.062 2.703 1.00 0.00 H new ATOM 297 N CYS A 21 4.513 2.850 2.005 1.00 0.00 N ATOM 298 CA CYS A 21 3.345 2.648 1.194 1.00 0.00 C ATOM 299 C CYS A 21 2.628 3.946 0.960 1.00 0.00 C ATOM 300 O CYS A 21 2.256 4.631 1.907 1.00 0.00 O ATOM 301 CB CYS A 21 2.404 1.643 1.873 1.00 0.00 C ATOM 302 SG CYS A 21 0.781 1.399 1.062 1.00 0.00 S ATOM 0 H CYS A 21 4.328 2.940 3.004 1.00 0.00 H new ATOM 0 HA CYS A 21 3.659 2.250 0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.910 0.679 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.231 1.971 2.898 1.00 0.00 H new ATOM 307 N LYS A 22 2.465 4.322 -0.293 1.00 0.00 N ATOM 308 CA LYS A 22 1.641 5.448 -0.596 1.00 0.00 C ATOM 309 C LYS A 22 0.256 5.007 -0.444 1.00 0.00 C ATOM 310 O LYS A 22 -0.251 4.218 -1.264 1.00 0.00 O ATOM 311 CB LYS A 22 1.832 5.981 -2.000 1.00 0.00 C ATOM 312 CG LYS A 22 3.122 6.685 -2.219 1.00 0.00 C ATOM 313 CD LYS A 22 3.217 7.984 -1.429 1.00 0.00 C ATOM 314 CE LYS A 22 4.514 8.720 -1.758 1.00 0.00 C ATOM 315 NZ LYS A 22 4.621 10.031 -1.078 1.00 0.00 N ATOM 0 H LYS A 22 2.890 3.864 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 22 1.910 6.262 0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.761 5.151 -2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.015 6.665 -2.230 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.944 6.029 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.240 6.900 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.363 8.620 -1.661 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.175 7.770 -0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.362 8.098 -1.472 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.578 8.869 -2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.520 10.485 -1.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.829 10.639 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.589 9.891 -0.048 1.00 0.00 H new ATOM 329 N ARG A 23 -0.370 5.519 0.562 1.00 0.00 N ATOM 330 CA ARG A 23 -1.698 5.140 0.907 1.00 0.00 C ATOM 331 C ARG A 23 -2.671 5.806 -0.027 1.00 0.00 C ATOM 332 O ARG A 23 -3.843 5.446 -0.095 1.00 0.00 O ATOM 333 CB ARG A 23 -2.031 5.461 2.372 1.00 0.00 C ATOM 334 CG ARG A 23 -1.034 4.916 3.400 1.00 0.00 C ATOM 335 CD ARG A 23 0.080 5.918 3.716 1.00 0.00 C ATOM 336 NE ARG A 23 1.015 5.404 4.728 1.00 0.00 N ATOM 337 CZ ARG A 23 1.318 6.020 5.880 1.00 0.00 C ATOM 338 NH1 ARG A 23 0.851 7.241 6.139 1.00 0.00 N ATOM 339 NH2 ARG A 23 2.118 5.428 6.750 1.00 0.00 N ATOM 0 H ARG A 23 0.034 6.225 1.178 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.780 4.058 0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.091 6.543 2.486 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.019 5.061 2.600 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.564 4.663 4.318 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.594 3.993 3.022 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.627 6.151 2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.361 6.850 4.070 1.00 0.00 H new ATOM 0 HE ARG A 23 1.468 4.510 4.539 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.258 7.715 5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.087 7.701 7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.502 4.506 6.544 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.351 5.893 7.627 1.00 0.00 H new ATOM 353 N LYS A 24 -2.165 6.749 -0.781 1.00 0.00 N ATOM 354 CA LYS A 24 -2.984 7.466 -1.713 1.00 0.00 C ATOM 355 C LYS A 24 -2.964 6.731 -3.029 1.00 0.00 C ATOM 356 O LYS A 24 -3.916 6.756 -3.804 1.00 0.00 O ATOM 357 CB LYS A 24 -2.465 8.913 -1.878 1.00 0.00 C ATOM 358 CG LYS A 24 -3.216 9.762 -2.909 1.00 0.00 C ATOM 359 CD LYS A 24 -4.693 9.897 -2.575 1.00 0.00 C ATOM 360 CE LYS A 24 -5.428 10.697 -3.640 1.00 0.00 C ATOM 361 NZ LYS A 24 -6.871 10.816 -3.345 1.00 0.00 N ATOM 0 H LYS A 24 -1.186 7.035 -0.764 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.009 7.524 -1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.518 9.413 -0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.413 8.875 -2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.765 10.753 -2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.108 9.312 -3.896 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.140 8.907 -2.487 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.806 10.385 -1.607 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.990 11.692 -3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.294 10.218 -4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.334 11.368 -4.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.296 9.868 -3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.000 11.296 -2.432 1.00 0.00 H new ATOM 375 N MET A 25 -1.886 6.036 -3.252 1.00 0.00 N ATOM 376 CA MET A 25 -1.651 5.419 -4.520 1.00 0.00 C ATOM 377 C MET A 25 -1.678 3.906 -4.489 1.00 0.00 C ATOM 378 O MET A 25 -1.602 3.280 -5.533 1.00 0.00 O ATOM 379 CB MET A 25 -0.352 5.925 -5.101 1.00 0.00 C ATOM 380 CG MET A 25 -0.384 7.384 -5.511 1.00 0.00 C ATOM 381 SD MET A 25 -1.719 7.742 -6.676 1.00 0.00 S ATOM 382 CE MET A 25 -1.290 6.668 -8.047 1.00 0.00 C ATOM 0 H MET A 25 -1.150 5.883 -2.562 1.00 0.00 H new ATOM 0 HA MET A 25 -2.484 5.705 -5.162 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.442 5.782 -4.368 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.095 5.320 -5.971 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.503 8.006 -4.624 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.571 7.653 -5.963 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.891 6.931 -8.917 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.233 6.788 -8.286 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.484 5.631 -7.772 1.00 0.00 H new ATOM 392 N LYS A 26 -1.772 3.326 -3.298 1.00 0.00 N ATOM 393 CA LYS A 26 -1.777 1.884 -3.111 1.00 0.00 C ATOM 394 C LYS A 26 -0.539 1.223 -3.625 1.00 0.00 C ATOM 395 O LYS A 26 -0.569 0.072 -4.047 1.00 0.00 O ATOM 396 CB LYS A 26 -3.053 1.239 -3.647 1.00 0.00 C ATOM 397 CG LYS A 26 -4.196 1.323 -2.669 1.00 0.00 C ATOM 398 CD LYS A 26 -4.536 2.739 -2.299 1.00 0.00 C ATOM 399 CE LYS A 26 -5.620 2.779 -1.239 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.243 2.024 -0.019 1.00 0.00 N ATOM 0 H LYS A 26 -1.848 3.851 -2.427 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.772 1.718 -2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.339 1.727 -4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.856 0.193 -3.882 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.074 0.843 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.939 0.767 -1.767 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.644 3.247 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.869 3.280 -3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.826 3.816 -0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.541 2.366 -1.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.739 2.423 0.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.509 1.025 -0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.216 2.094 0.129 1.00 0.00 H new ATOM 414 N TYR A 27 0.560 1.915 -3.530 1.00 0.00 N ATOM 415 CA TYR A 27 1.814 1.306 -3.954 1.00 0.00 C ATOM 416 C TYR A 27 2.971 1.720 -3.118 1.00 0.00 C ATOM 417 O TYR A 27 2.995 2.818 -2.537 1.00 0.00 O ATOM 418 CB TYR A 27 2.159 1.430 -5.465 1.00 0.00 C ATOM 419 CG TYR A 27 2.526 2.808 -5.993 1.00 0.00 C ATOM 420 CD1 TYR A 27 1.623 3.567 -6.705 1.00 0.00 C ATOM 421 CD2 TYR A 27 3.803 3.329 -5.796 1.00 0.00 C ATOM 422 CE1 TYR A 27 1.975 4.806 -7.206 1.00 0.00 C ATOM 423 CE2 TYR A 27 4.157 4.561 -6.284 1.00 0.00 C ATOM 424 CZ TYR A 27 3.239 5.296 -6.991 1.00 0.00 C ATOM 425 OH TYR A 27 3.590 6.535 -7.485 1.00 0.00 O ATOM 0 H TYR A 27 0.628 2.870 -3.177 1.00 0.00 H new ATOM 0 HA TYR A 27 1.623 0.245 -3.792 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.990 0.757 -5.676 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.304 1.069 -6.036 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.626 3.188 -6.874 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.530 2.750 -5.247 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.257 5.387 -7.765 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.150 4.949 -6.113 1.00 0.00 H new ATOM 0 HH TYR A 27 4.519 6.732 -7.244 1.00 0.00 H new ATOM 435 N CYS A 28 3.922 0.860 -3.082 1.00 0.00 N ATOM 436 CA CYS A 28 5.111 1.058 -2.327 1.00 0.00 C ATOM 437 C CYS A 28 6.063 1.968 -3.084 1.00 0.00 C ATOM 438 O CYS A 28 6.304 1.786 -4.292 1.00 0.00 O ATOM 439 CB CYS A 28 5.759 -0.286 -2.045 1.00 0.00 C ATOM 440 SG CYS A 28 4.626 -1.499 -1.295 1.00 0.00 S ATOM 0 H CYS A 28 3.897 -0.025 -3.589 1.00 0.00 H new ATOM 0 HA CYS A 28 4.866 1.536 -1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.150 -0.694 -2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.610 -0.137 -1.381 1.00 0.00 H new ATOM 445 N ALA A 29 6.561 2.947 -2.394 1.00 0.00 N ATOM 446 CA ALA A 29 7.505 3.894 -2.914 1.00 0.00 C ATOM 447 C ALA A 29 8.714 3.853 -1.999 1.00 0.00 C ATOM 448 O ALA A 29 8.655 3.185 -0.973 1.00 0.00 O ATOM 449 CB ALA A 29 6.875 5.280 -2.947 1.00 0.00 C ATOM 0 H ALA A 29 6.314 3.117 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 29 7.802 3.653 -3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.594 5.997 -3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.991 5.263 -3.585 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.588 5.573 -1.937 1.00 0.00 H new ATOM 455 N TRP A 30 9.776 4.575 -2.311 1.00 0.00 N ATOM 456 CA TRP A 30 11.009 4.507 -1.509 1.00 0.00 C ATOM 457 C TRP A 30 10.882 5.147 -0.135 1.00 0.00 C ATOM 458 O TRP A 30 11.804 5.087 0.684 1.00 0.00 O ATOM 459 CB TRP A 30 12.212 5.050 -2.256 1.00 0.00 C ATOM 460 CG TRP A 30 12.605 4.206 -3.402 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.490 4.492 -4.707 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.149 2.913 -3.315 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.977 3.448 -5.458 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.380 2.454 -4.612 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.463 2.118 -2.251 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.929 1.198 -4.868 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.002 0.872 -2.477 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.234 0.418 -3.779 1.00 0.00 C ATOM 0 H TRP A 30 9.821 5.213 -3.105 1.00 0.00 H new ATOM 0 HA TRP A 30 11.174 3.443 -1.336 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.989 6.056 -2.612 1.00 0.00 H new ATOM 0 HB3 TRP A 30 13.053 5.134 -1.568 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.077 5.406 -5.108 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.029 3.420 -6.476 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.290 2.463 -1.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.106 0.854 -5.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.249 0.237 -1.639 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.660 -0.563 -3.931 1.00 0.00 H new ATOM 479 N ASP A 31 9.749 5.737 0.091 1.00 0.00 N ATOM 480 CA ASP A 31 9.345 6.329 1.315 1.00 0.00 C ATOM 481 C ASP A 31 7.937 6.758 1.050 1.00 0.00 C ATOM 482 O ASP A 31 7.540 6.850 -0.113 1.00 0.00 O ATOM 483 CB ASP A 31 10.223 7.538 1.736 1.00 0.00 C ATOM 484 CG ASP A 31 9.982 8.799 0.943 1.00 0.00 C ATOM 485 OD1 ASP A 31 9.128 9.607 1.357 1.00 0.00 O ATOM 486 OD2 ASP A 31 10.664 9.021 -0.084 1.00 0.00 O ATOM 0 H ASP A 31 9.035 5.820 -0.633 1.00 0.00 H new ATOM 0 HA ASP A 31 9.443 5.629 2.145 1.00 0.00 H new ATOM 0 HB2 ASP A 31 10.045 7.749 2.791 1.00 0.00 H new ATOM 0 HB3 ASP A 31 11.272 7.259 1.639 1.00 0.00 H new