USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=8 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 179:sc= -0.12 (180deg=-0.122) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.21 (180deg=1.13) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= -0.0514 (180deg=-0.33) 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+ -172:sc=-0.00262 (180deg=-0.0782) USER MOD Single : A 25 MET CE :methyl -167:sc= -0.0644 (180deg=-0.319) USER MOD Single : A 26 LYS NZ :NH3+ -169:sc= 1.25 (180deg=1.06) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 6.956 -9.199 1.061 1.00 0.00 N ATOM 16 CA CYS A 2 6.857 -7.788 0.964 1.00 0.00 C ATOM 17 C CYS A 2 6.914 -7.341 -0.464 1.00 0.00 C ATOM 18 O CYS A 2 7.508 -8.000 -1.337 1.00 0.00 O ATOM 19 CB CYS A 2 7.884 -7.054 1.792 1.00 0.00 C ATOM 20 SG CYS A 2 9.629 -7.421 1.436 1.00 0.00 S ATOM 0 HA CYS A 2 5.884 -7.528 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.727 -5.984 1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.697 -7.276 2.843 1.00 0.00 H new ATOM 25 N ARG A 3 6.279 -6.265 -0.693 1.00 0.00 N ATOM 26 CA ARG A 3 6.160 -5.696 -1.989 1.00 0.00 C ATOM 27 C ARG A 3 7.239 -4.665 -2.154 1.00 0.00 C ATOM 28 O ARG A 3 7.612 -3.976 -1.186 1.00 0.00 O ATOM 29 CB ARG A 3 4.786 -5.030 -2.153 1.00 0.00 C ATOM 30 CG ARG A 3 3.598 -5.903 -1.754 1.00 0.00 C ATOM 31 CD ARG A 3 3.575 -7.230 -2.486 1.00 0.00 C ATOM 32 NE ARG A 3 2.426 -8.050 -2.075 1.00 0.00 N ATOM 33 CZ ARG A 3 2.340 -9.381 -2.183 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.351 -10.083 -2.689 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.234 -10.010 -1.797 1.00 0.00 N ATOM 0 H ARG A 3 5.807 -5.729 0.035 1.00 0.00 H new ATOM 0 HA ARG A 3 6.260 -6.476 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.766 -4.119 -1.555 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.665 -4.731 -3.194 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.631 -6.086 -0.680 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.672 -5.365 -1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.532 -7.054 -3.561 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.500 -7.772 -2.289 1.00 0.00 H new ATOM 0 HE ARG A 3 1.625 -7.562 -1.673 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.199 -9.607 -2.998 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.278 -11.097 -2.768 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.450 -9.478 -1.418 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.169 -11.025 -1.880 1.00 0.00 H new ATOM 49 N TYR A 4 7.766 -4.580 -3.329 1.00 0.00 N ATOM 50 CA TYR A 4 8.728 -3.621 -3.644 1.00 0.00 C ATOM 51 C TYR A 4 8.038 -2.395 -4.217 1.00 0.00 C ATOM 52 O TYR A 4 6.812 -2.259 -4.098 1.00 0.00 O ATOM 53 CB TYR A 4 9.729 -4.210 -4.604 1.00 0.00 C ATOM 54 CG TYR A 4 10.598 -5.291 -3.992 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.526 -4.980 -3.000 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.513 -6.609 -4.412 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.335 -5.947 -2.451 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.320 -7.586 -3.861 1.00 0.00 C ATOM 59 CZ TYR A 4 12.231 -7.247 -2.881 1.00 0.00 C ATOM 60 OH TYR A 4 13.044 -8.221 -2.331 1.00 0.00 O ATOM 0 H TYR A 4 7.523 -5.197 -4.104 1.00 0.00 H new ATOM 0 HA TYR A 4 9.272 -3.313 -2.751 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.197 -4.625 -5.460 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.369 -3.413 -4.982 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.611 -3.960 -2.656 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.805 -6.877 -5.182 1.00 0.00 H new ATOM 0 HE1 TYR A 4 13.049 -5.685 -1.685 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.238 -8.610 -4.195 1.00 0.00 H new ATOM 0 HH TYR A 4 12.843 -9.087 -2.744 1.00 0.00 H new ATOM 70 N MET A 5 8.791 -1.512 -4.832 1.00 0.00 N ATOM 71 CA MET A 5 8.235 -0.263 -5.327 1.00 0.00 C ATOM 72 C MET A 5 7.218 -0.558 -6.421 1.00 0.00 C ATOM 73 O MET A 5 7.421 -1.461 -7.240 1.00 0.00 O ATOM 74 CB MET A 5 9.335 0.651 -5.863 1.00 0.00 C ATOM 75 CG MET A 5 8.960 2.111 -5.886 1.00 0.00 C ATOM 76 SD MET A 5 10.235 3.143 -6.611 1.00 0.00 S ATOM 77 CE MET A 5 9.643 4.753 -6.120 1.00 0.00 C ATOM 0 H MET A 5 9.789 -1.631 -5.004 1.00 0.00 H new ATOM 0 HA MET A 5 7.743 0.251 -4.502 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.228 0.525 -5.251 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.594 0.337 -6.874 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.035 2.235 -6.448 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.762 2.447 -4.868 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.333 5.518 -6.476 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.657 4.925 -6.551 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.577 4.801 -5.033 1.00 0.00 H new ATOM 87 N PHE A 6 6.105 0.169 -6.374 1.00 0.00 N ATOM 88 CA PHE A 6 4.981 0.038 -7.316 1.00 0.00 C ATOM 89 C PHE A 6 4.165 -1.224 -7.053 1.00 0.00 C ATOM 90 O PHE A 6 3.249 -1.559 -7.806 1.00 0.00 O ATOM 91 CB PHE A 6 5.423 0.151 -8.789 1.00 0.00 C ATOM 92 CG PHE A 6 6.045 1.475 -9.118 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.413 1.630 -9.082 1.00 0.00 C ATOM 94 CD2 PHE A 6 5.261 2.568 -9.435 1.00 0.00 C ATOM 95 CE1 PHE A 6 7.994 2.839 -9.355 1.00 0.00 C ATOM 96 CE2 PHE A 6 5.835 3.787 -9.715 1.00 0.00 C ATOM 97 CZ PHE A 6 7.205 3.924 -9.672 1.00 0.00 C ATOM 0 H PHE A 6 5.949 0.885 -5.665 1.00 0.00 H new ATOM 0 HA PHE A 6 4.323 0.887 -7.133 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.136 -0.643 -9.010 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.559 -0.008 -9.434 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.037 0.784 -8.834 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.186 2.464 -9.463 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.069 2.943 -9.322 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.213 4.633 -9.968 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.660 4.880 -9.886 1.00 0.00 H new ATOM 107 N GLY A 7 4.494 -1.910 -5.975 1.00 0.00 N ATOM 108 CA GLY A 7 3.731 -3.055 -5.564 1.00 0.00 C ATOM 109 C GLY A 7 2.568 -2.615 -4.711 1.00 0.00 C ATOM 110 O GLY A 7 2.684 -1.632 -3.985 1.00 0.00 O ATOM 0 H GLY A 7 5.287 -1.688 -5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.368 -3.595 -6.439 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.364 -3.744 -5.004 1.00 0.00 H new ATOM 114 N ASP A 8 1.471 -3.327 -4.805 1.00 0.00 N ATOM 115 CA ASP A 8 0.215 -2.997 -4.096 1.00 0.00 C ATOM 116 C ASP A 8 0.339 -3.145 -2.614 1.00 0.00 C ATOM 117 O ASP A 8 0.959 -4.097 -2.121 1.00 0.00 O ATOM 118 CB ASP A 8 -0.890 -3.882 -4.602 1.00 0.00 C ATOM 119 CG ASP A 8 -2.205 -3.778 -3.858 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.457 -4.610 -2.972 1.00 0.00 O ATOM 121 OD2 ASP A 8 -3.033 -2.916 -4.193 1.00 0.00 O ATOM 0 H ASP A 8 1.404 -4.167 -5.379 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.011 -1.950 -4.298 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.067 -3.647 -5.651 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.550 -4.917 -4.560 1.00 0.00 H new ATOM 126 N CYS A 9 -0.248 -2.230 -1.907 1.00 0.00 N ATOM 127 CA CYS A 9 -0.152 -2.227 -0.480 1.00 0.00 C ATOM 128 C CYS A 9 -1.299 -1.458 0.151 1.00 0.00 C ATOM 129 O CYS A 9 -1.930 -0.635 -0.511 1.00 0.00 O ATOM 130 CB CYS A 9 1.164 -1.581 -0.100 1.00 0.00 C ATOM 131 SG CYS A 9 1.291 0.196 -0.546 1.00 0.00 S ATOM 0 H CYS A 9 -0.803 -1.469 -2.299 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.203 -3.253 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.309 -1.685 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.975 -2.124 -0.585 1.00 0.00 H new ATOM 136 N GLU A 10 -1.582 -1.760 1.411 1.00 0.00 N ATOM 137 CA GLU A 10 -2.486 -0.982 2.236 1.00 0.00 C ATOM 138 C GLU A 10 -1.688 -0.340 3.342 1.00 0.00 C ATOM 139 O GLU A 10 -1.945 0.802 3.735 1.00 0.00 O ATOM 140 CB GLU A 10 -3.568 -1.835 2.901 1.00 0.00 C ATOM 141 CG GLU A 10 -4.799 -2.141 2.078 1.00 0.00 C ATOM 142 CD GLU A 10 -4.537 -2.882 0.821 1.00 0.00 C ATOM 143 OE1 GLU A 10 -4.923 -2.374 -0.258 1.00 0.00 O ATOM 144 OE2 GLU A 10 -3.979 -4.002 0.883 1.00 0.00 O ATOM 0 H GLU A 10 -1.182 -2.565 1.893 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.971 -0.255 1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.117 -2.781 3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.886 -1.329 3.813 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.492 -2.721 2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.298 -1.203 1.833 1.00 0.00 H new ATOM 151 N LYS A 11 -0.715 -1.080 3.840 1.00 0.00 N ATOM 152 CA LYS A 11 0.083 -0.666 4.937 1.00 0.00 C ATOM 153 C LYS A 11 1.530 -0.758 4.551 1.00 0.00 C ATOM 154 O LYS A 11 1.870 -1.366 3.537 1.00 0.00 O ATOM 155 CB LYS A 11 -0.216 -1.546 6.163 1.00 0.00 C ATOM 156 CG LYS A 11 -0.040 -3.044 5.933 1.00 0.00 C ATOM 157 CD LYS A 11 -0.435 -3.857 7.154 1.00 0.00 C ATOM 158 CE LYS A 11 -0.233 -5.364 6.939 1.00 0.00 C ATOM 159 NZ LYS A 11 -0.977 -5.905 5.771 1.00 0.00 N ATOM 0 H LYS A 11 -0.467 -1.999 3.474 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.148 0.367 5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.436 -1.239 6.981 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.241 -1.360 6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.644 -3.353 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.999 -3.252 5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.155 -3.532 8.011 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.480 -3.663 7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.830 -5.564 6.806 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.547 -5.896 7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.920 -6.943 5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.973 -5.613 5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.559 -5.538 4.893 1.00 0.00 H new ATOM 173 N ASP A 12 2.384 -0.225 5.382 1.00 0.00 N ATOM 174 CA ASP A 12 3.827 -0.176 5.086 1.00 0.00 C ATOM 175 C ASP A 12 4.421 -1.531 5.221 1.00 0.00 C ATOM 176 O ASP A 12 5.461 -1.828 4.642 1.00 0.00 O ATOM 177 CB ASP A 12 4.575 0.795 6.006 1.00 0.00 C ATOM 178 CG ASP A 12 4.075 2.191 5.884 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.247 2.802 4.823 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.442 2.697 6.839 1.00 0.00 O ATOM 0 H ASP A 12 2.124 0.188 6.278 1.00 0.00 H new ATOM 0 HA ASP A 12 3.932 0.182 4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.472 0.464 7.039 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.638 0.771 5.768 1.00 0.00 H new ATOM 185 N GLU A 13 3.708 -2.379 5.929 1.00 0.00 N ATOM 186 CA GLU A 13 4.158 -3.727 6.206 1.00 0.00 C ATOM 187 C GLU A 13 4.083 -4.572 4.991 1.00 0.00 C ATOM 188 O GLU A 13 4.802 -5.567 4.877 1.00 0.00 O ATOM 189 CB GLU A 13 3.308 -4.368 7.243 1.00 0.00 C ATOM 190 CG GLU A 13 3.409 -3.744 8.608 1.00 0.00 C ATOM 191 CD GLU A 13 2.629 -4.510 9.628 1.00 0.00 C ATOM 192 OE1 GLU A 13 2.989 -5.671 9.913 1.00 0.00 O ATOM 193 OE2 GLU A 13 1.661 -3.965 10.188 1.00 0.00 O ATOM 0 H GLU A 13 2.798 -2.154 6.330 1.00 0.00 H new ATOM 0 HA GLU A 13 5.189 -3.649 6.552 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.269 -4.330 6.917 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.581 -5.421 7.318 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.455 -3.698 8.910 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.044 -2.718 8.566 1.00 0.00 H new ATOM 200 N ASP A 14 3.206 -4.189 4.080 1.00 0.00 N ATOM 201 CA ASP A 14 3.033 -4.943 2.878 1.00 0.00 C ATOM 202 C ASP A 14 4.251 -4.748 2.023 1.00 0.00 C ATOM 203 O ASP A 14 4.644 -5.630 1.287 1.00 0.00 O ATOM 204 CB ASP A 14 1.788 -4.536 2.084 1.00 0.00 C ATOM 205 CG ASP A 14 0.480 -4.600 2.842 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.139 -5.650 3.398 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.257 -3.600 2.867 1.00 0.00 O ATOM 0 H ASP A 14 2.612 -3.364 4.160 1.00 0.00 H new ATOM 0 HA ASP A 14 2.897 -5.988 3.158 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.927 -3.518 1.721 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.711 -5.180 1.208 1.00 0.00 H new ATOM 212 N CYS A 15 4.867 -3.595 2.175 1.00 0.00 N ATOM 213 CA CYS A 15 6.057 -3.226 1.452 1.00 0.00 C ATOM 214 C CYS A 15 7.272 -3.691 2.221 1.00 0.00 C ATOM 215 O CYS A 15 7.179 -4.020 3.405 1.00 0.00 O ATOM 216 CB CYS A 15 6.124 -1.717 1.331 1.00 0.00 C ATOM 217 SG CYS A 15 4.603 -0.972 0.703 1.00 0.00 S ATOM 0 H CYS A 15 4.544 -2.874 2.820 1.00 0.00 H new ATOM 0 HA CYS A 15 6.034 -3.685 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.349 -1.292 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.949 -1.450 0.670 1.00 0.00 H new ATOM 222 N CYS A 16 8.392 -3.759 1.556 1.00 0.00 N ATOM 223 CA CYS A 16 9.626 -4.108 2.181 1.00 0.00 C ATOM 224 C CYS A 16 10.142 -2.968 3.093 1.00 0.00 C ATOM 225 O CYS A 16 9.545 -1.872 3.155 1.00 0.00 O ATOM 226 CB CYS A 16 10.640 -4.516 1.127 1.00 0.00 C ATOM 227 SG CYS A 16 10.146 -5.962 0.105 1.00 0.00 S ATOM 0 H CYS A 16 8.469 -3.571 0.556 1.00 0.00 H new ATOM 0 HA CYS A 16 9.462 -4.965 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.820 -3.667 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.585 -4.743 1.620 1.00 0.00 H new ATOM 232 N LYS A 17 11.256 -3.224 3.740 1.00 0.00 N ATOM 233 CA LYS A 17 11.805 -2.383 4.828 1.00 0.00 C ATOM 234 C LYS A 17 11.996 -0.932 4.445 1.00 0.00 C ATOM 235 O LYS A 17 11.411 -0.031 5.033 1.00 0.00 O ATOM 236 CB LYS A 17 13.147 -2.939 5.276 1.00 0.00 C ATOM 237 CG LYS A 17 13.110 -4.363 5.755 1.00 0.00 C ATOM 238 CD LYS A 17 12.310 -4.522 7.035 1.00 0.00 C ATOM 239 CE LYS A 17 12.314 -5.966 7.505 1.00 0.00 C ATOM 240 NZ LYS A 17 13.676 -6.451 7.800 1.00 0.00 N ATOM 0 H LYS A 17 11.834 -4.038 3.534 1.00 0.00 H new ATOM 0 HA LYS A 17 11.067 -2.412 5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.850 -2.868 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.536 -2.311 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.677 -4.994 4.978 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.128 -4.715 5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.729 -3.882 7.812 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.284 -4.193 6.870 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.696 -6.058 8.398 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.863 -6.597 6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.619 -7.323 8.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.176 -6.646 6.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.194 -5.726 8.336 1.00 0.00 H new ATOM 254 N HIS A 18 12.788 -0.729 3.454 1.00 0.00 N ATOM 255 CA HIS A 18 13.210 0.608 3.011 1.00 0.00 C ATOM 256 C HIS A 18 12.165 1.273 2.117 1.00 0.00 C ATOM 257 O HIS A 18 12.469 2.201 1.371 1.00 0.00 O ATOM 258 CB HIS A 18 14.549 0.513 2.262 1.00 0.00 C ATOM 259 CG HIS A 18 15.632 -0.163 3.045 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.441 -1.147 2.538 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.024 0.016 4.326 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.274 -1.536 3.496 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.063 -0.859 4.610 1.00 0.00 N ATOM 0 H HIS A 18 13.185 -1.486 2.897 1.00 0.00 H new ATOM 0 HA HIS A 18 13.325 1.226 3.901 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.395 -0.029 1.329 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.878 1.518 1.996 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.597 0.727 5.018 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.024 -2.304 3.380 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.560 -0.959 5.495 1.00 0.00 H new ATOM 271 N LEU A 19 10.947 0.834 2.219 1.00 0.00 N ATOM 272 CA LEU A 19 9.889 1.360 1.415 1.00 0.00 C ATOM 273 C LEU A 19 8.771 1.836 2.317 1.00 0.00 C ATOM 274 O LEU A 19 8.771 1.565 3.523 1.00 0.00 O ATOM 275 CB LEU A 19 9.386 0.266 0.460 1.00 0.00 C ATOM 276 CG LEU A 19 10.424 -0.310 -0.517 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.916 -1.554 -1.157 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.751 0.676 -1.602 1.00 0.00 C ATOM 0 H LEU A 19 10.659 0.099 2.865 1.00 0.00 H new ATOM 0 HA LEU A 19 10.248 2.202 0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.986 -0.553 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.557 0.672 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 19 11.320 -0.529 0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.668 -1.943 -1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.706 -2.299 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.002 -1.333 -1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.487 0.242 -2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.846 0.918 -2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.158 1.584 -1.158 1.00 0.00 H new ATOM 290 N GLY A 20 7.862 2.551 1.746 1.00 0.00 N ATOM 291 CA GLY A 20 6.728 3.044 2.450 1.00 0.00 C ATOM 292 C GLY A 20 5.537 2.948 1.562 1.00 0.00 C ATOM 293 O GLY A 20 5.666 3.111 0.345 1.00 0.00 O ATOM 0 H GLY A 20 7.887 2.814 0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.568 2.467 3.361 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.891 4.078 2.753 1.00 0.00 H new ATOM 297 N CYS A 21 4.410 2.694 2.119 1.00 0.00 N ATOM 298 CA CYS A 21 3.226 2.503 1.329 1.00 0.00 C ATOM 299 C CYS A 21 2.541 3.823 1.080 1.00 0.00 C ATOM 300 O CYS A 21 2.299 4.604 2.003 1.00 0.00 O ATOM 301 CB CYS A 21 2.273 1.522 2.013 1.00 0.00 C ATOM 302 SG CYS A 21 0.712 1.213 1.118 1.00 0.00 S ATOM 0 H CYS A 21 4.271 2.611 3.126 1.00 0.00 H new ATOM 0 HA CYS A 21 3.518 2.079 0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.790 0.572 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.036 1.902 3.007 1.00 0.00 H new ATOM 307 N LYS A 22 2.275 4.113 -0.142 1.00 0.00 N ATOM 308 CA LYS A 22 1.553 5.286 -0.457 1.00 0.00 C ATOM 309 C LYS A 22 0.103 5.003 -0.569 1.00 0.00 C ATOM 310 O LYS A 22 -0.356 4.422 -1.543 1.00 0.00 O ATOM 311 CB LYS A 22 2.091 6.012 -1.679 1.00 0.00 C ATOM 312 CG LYS A 22 3.218 6.963 -1.352 1.00 0.00 C ATOM 313 CD LYS A 22 2.705 8.081 -0.453 1.00 0.00 C ATOM 314 CE LYS A 22 3.765 9.106 -0.159 1.00 0.00 C ATOM 315 NZ LYS A 22 3.237 10.196 0.684 1.00 0.00 N ATOM 0 H LYS A 22 2.550 3.547 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 22 1.697 5.975 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.441 5.279 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.280 6.567 -2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.026 6.426 -0.855 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.630 7.382 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.854 8.567 -0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.344 7.655 0.483 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.606 8.629 0.344 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.145 9.518 -1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.991 10.888 0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.450 10.666 0.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.897 9.804 1.585 1.00 0.00 H new ATOM 329 N ARG A 23 -0.627 5.468 0.415 1.00 0.00 N ATOM 330 CA ARG A 23 -2.066 5.271 0.512 1.00 0.00 C ATOM 331 C ARG A 23 -2.804 6.123 -0.511 1.00 0.00 C ATOM 332 O ARG A 23 -4.009 5.998 -0.686 1.00 0.00 O ATOM 333 CB ARG A 23 -2.595 5.593 1.923 1.00 0.00 C ATOM 334 CG ARG A 23 -2.207 4.621 3.043 1.00 0.00 C ATOM 335 CD ARG A 23 -0.739 4.664 3.441 1.00 0.00 C ATOM 336 NE ARG A 23 -0.476 3.782 4.595 1.00 0.00 N ATOM 337 CZ ARG A 23 0.727 3.491 5.102 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.821 3.912 4.507 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.831 2.751 6.199 1.00 0.00 N ATOM 0 H ARG A 23 -0.237 6.005 1.189 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.253 4.217 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.244 6.587 2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.683 5.641 1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.814 4.839 3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.455 3.607 2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.121 4.358 2.597 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.456 5.687 3.689 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.285 3.356 5.047 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.756 4.465 3.652 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.735 3.686 4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.009 2.401 6.660 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.751 2.532 6.581 1.00 0.00 H new ATOM 353 N LYS A 24 -2.068 6.942 -1.209 1.00 0.00 N ATOM 354 CA LYS A 24 -2.627 7.822 -2.179 1.00 0.00 C ATOM 355 C LYS A 24 -2.727 7.067 -3.471 1.00 0.00 C ATOM 356 O LYS A 24 -3.694 7.188 -4.218 1.00 0.00 O ATOM 357 CB LYS A 24 -1.700 9.039 -2.356 1.00 0.00 C ATOM 358 CG LYS A 24 -2.176 10.063 -3.383 1.00 0.00 C ATOM 359 CD LYS A 24 -1.144 11.172 -3.612 1.00 0.00 C ATOM 360 CE LYS A 24 -0.899 12.027 -2.367 1.00 0.00 C ATOM 361 NZ LYS A 24 -2.105 12.764 -1.949 1.00 0.00 N ATOM 0 H LYS A 24 -1.055 7.013 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.610 8.173 -1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.589 9.536 -1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.711 8.685 -2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.382 9.560 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.114 10.505 -3.046 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.202 10.724 -3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.483 11.813 -4.426 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.565 11.388 -1.550 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.095 12.735 -2.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.859 13.430 -1.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.489 13.290 -2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.820 12.092 -1.603 1.00 0.00 H new ATOM 375 N MET A 25 -1.732 6.255 -3.705 1.00 0.00 N ATOM 376 CA MET A 25 -1.607 5.547 -4.945 1.00 0.00 C ATOM 377 C MET A 25 -1.779 4.036 -4.800 1.00 0.00 C ATOM 378 O MET A 25 -1.841 3.317 -5.796 1.00 0.00 O ATOM 379 CB MET A 25 -0.277 5.878 -5.570 1.00 0.00 C ATOM 380 CG MET A 25 -0.153 7.310 -6.080 1.00 0.00 C ATOM 381 SD MET A 25 -1.391 7.729 -7.339 1.00 0.00 S ATOM 382 CE MET A 25 -0.969 6.578 -8.651 1.00 0.00 C ATOM 0 H MET A 25 -0.984 6.067 -3.037 1.00 0.00 H new ATOM 0 HA MET A 25 -2.420 5.875 -5.593 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.509 5.698 -4.836 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.100 5.194 -6.400 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.251 7.998 -5.240 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.844 7.456 -6.497 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.483 6.867 -9.568 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.108 6.596 -8.818 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.275 5.572 -8.365 1.00 0.00 H new ATOM 392 N LYS A 26 -1.818 3.576 -3.560 1.00 0.00 N ATOM 393 CA LYS A 26 -1.966 2.158 -3.196 1.00 0.00 C ATOM 394 C LYS A 26 -0.774 1.337 -3.605 1.00 0.00 C ATOM 395 O LYS A 26 -0.887 0.148 -3.915 1.00 0.00 O ATOM 396 CB LYS A 26 -3.284 1.547 -3.695 1.00 0.00 C ATOM 397 CG LYS A 26 -4.520 2.230 -3.122 1.00 0.00 C ATOM 398 CD LYS A 26 -4.437 2.357 -1.598 1.00 0.00 C ATOM 399 CE LYS A 26 -4.337 1.003 -0.889 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.455 0.097 -1.189 1.00 0.00 N ATOM 0 H LYS A 26 -1.746 4.189 -2.748 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.011 2.132 -2.107 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.316 1.607 -4.783 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.308 0.489 -3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.628 3.220 -3.565 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.409 1.661 -3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.570 2.963 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.317 2.887 -1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.403 0.521 -1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.293 1.168 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.425 -0.717 -0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.355 0.604 -1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.377 -0.238 -2.170 1.00 0.00 H new ATOM 414 N TYR A 27 0.371 1.942 -3.524 1.00 0.00 N ATOM 415 CA TYR A 27 1.601 1.237 -3.869 1.00 0.00 C ATOM 416 C TYR A 27 2.775 1.682 -3.054 1.00 0.00 C ATOM 417 O TYR A 27 2.780 2.778 -2.481 1.00 0.00 O ATOM 418 CB TYR A 27 1.954 1.226 -5.376 1.00 0.00 C ATOM 419 CG TYR A 27 2.329 2.548 -6.033 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.574 3.144 -5.813 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.472 3.159 -6.919 1.00 0.00 C ATOM 422 CE1 TYR A 27 3.935 4.306 -6.455 1.00 0.00 C ATOM 423 CE2 TYR A 27 1.823 4.324 -7.559 1.00 0.00 C ATOM 424 CZ TYR A 27 3.050 4.894 -7.329 1.00 0.00 C ATOM 425 OH TYR A 27 3.395 6.051 -7.991 1.00 0.00 O ATOM 0 H TYR A 27 0.496 2.910 -3.228 1.00 0.00 H new ATOM 0 HA TYR A 27 1.374 0.202 -3.611 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.784 0.535 -5.519 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.101 0.815 -5.916 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.267 2.683 -5.125 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.507 2.716 -7.115 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.902 4.752 -6.275 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.132 4.792 -8.244 1.00 0.00 H new ATOM 0 HH TYR A 27 2.655 6.330 -8.570 1.00 0.00 H new ATOM 435 N CYS A 28 3.764 0.847 -3.030 1.00 0.00 N ATOM 436 CA CYS A 28 4.954 1.077 -2.274 1.00 0.00 C ATOM 437 C CYS A 28 5.891 2.029 -2.996 1.00 0.00 C ATOM 438 O CYS A 28 6.174 1.869 -4.191 1.00 0.00 O ATOM 439 CB CYS A 28 5.658 -0.245 -2.020 1.00 0.00 C ATOM 440 SG CYS A 28 4.606 -1.504 -1.243 1.00 0.00 S ATOM 0 H CYS A 28 3.767 -0.033 -3.546 1.00 0.00 H new ATOM 0 HA CYS A 28 4.674 1.535 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.033 -0.633 -2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.525 -0.067 -1.383 1.00 0.00 H new ATOM 445 N ALA A 29 6.342 3.009 -2.281 1.00 0.00 N ATOM 446 CA ALA A 29 7.312 3.955 -2.744 1.00 0.00 C ATOM 447 C ALA A 29 8.497 3.838 -1.799 1.00 0.00 C ATOM 448 O ALA A 29 8.457 3.006 -0.907 1.00 0.00 O ATOM 449 CB ALA A 29 6.716 5.355 -2.729 1.00 0.00 C ATOM 0 H ALA A 29 6.035 3.181 -1.324 1.00 0.00 H new ATOM 0 HA ALA A 29 7.623 3.759 -3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.459 6.070 -3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.843 5.386 -3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.419 5.613 -1.713 1.00 0.00 H new ATOM 455 N TRP A 30 9.515 4.664 -1.935 1.00 0.00 N ATOM 456 CA TRP A 30 10.698 4.550 -1.058 1.00 0.00 C ATOM 457 C TRP A 30 10.478 5.170 0.309 1.00 0.00 C ATOM 458 O TRP A 30 11.381 5.172 1.148 1.00 0.00 O ATOM 459 CB TRP A 30 11.955 5.145 -1.696 1.00 0.00 C ATOM 460 CG TRP A 30 12.477 4.366 -2.844 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.360 4.645 -4.156 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.211 3.169 -2.751 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.978 3.667 -4.894 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.512 2.747 -4.041 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.629 2.424 -1.685 1.00 0.00 C ATOM 466 CZ2 TRP A 30 14.231 1.584 -4.292 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.344 1.271 -1.910 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.641 0.861 -3.209 1.00 0.00 C ATOM 0 H TRP A 30 9.563 5.413 -2.626 1.00 0.00 H new ATOM 0 HA TRP A 30 10.850 3.479 -0.924 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.735 6.159 -2.029 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.734 5.220 -0.937 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.856 5.508 -4.566 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.029 3.634 -5.912 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.401 2.737 -0.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.455 1.266 -5.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.679 0.677 -1.072 1.00 0.00 H new ATOM 0 HH2 TRP A 30 15.207 -0.046 -3.362 1.00 0.00 H new ATOM 479 N ASP A 31 9.283 5.672 0.530 1.00 0.00 N ATOM 480 CA ASP A 31 8.903 6.335 1.733 1.00 0.00 C ATOM 481 C ASP A 31 7.445 6.673 1.625 1.00 0.00 C ATOM 482 O ASP A 31 6.924 6.829 0.518 1.00 0.00 O ATOM 483 CB ASP A 31 9.757 7.586 1.948 1.00 0.00 C ATOM 484 CG ASP A 31 9.265 8.473 3.062 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.868 9.620 2.781 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.195 8.030 4.213 1.00 0.00 O ATOM 0 H ASP A 31 8.530 5.622 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 31 9.067 5.691 2.597 1.00 0.00 H new ATOM 0 HB2 ASP A 31 10.782 7.283 2.163 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.782 8.161 1.022 1.00 0.00 H new