USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -123:sc= -0.365 (180deg=-2.7!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0667 X(o=-0.067,f=-0.12) USER MOD Single : A 22 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.695) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -140:sc= 0.548 (180deg=0.125) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0649 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.916 4.898 3.350 1.00 0.00 N ATOM 2 CA GLU A 1 11.657 5.502 2.819 1.00 0.00 C ATOM 3 C GLU A 1 10.539 4.454 2.766 1.00 0.00 C ATOM 4 O GLU A 1 10.773 3.297 2.471 1.00 0.00 O ATOM 5 CB GLU A 1 12.007 5.991 1.409 1.00 0.00 C ATOM 6 CG GLU A 1 11.607 7.462 1.261 1.00 0.00 C ATOM 7 CD GLU A 1 12.558 8.338 2.082 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.649 8.605 1.605 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.179 8.729 3.174 1.00 0.00 O ATOM 0 H1 GLU A 1 13.663 5.621 3.379 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.749 4.534 4.310 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.214 4.117 2.731 1.00 0.00 H new ATOM 0 HA GLU A 1 11.296 6.313 3.451 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.075 5.874 1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.489 5.386 0.664 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.641 7.755 0.212 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.581 7.606 1.599 1.00 0.00 H new ATOM 18 N CYS A 2 9.326 4.858 3.053 1.00 0.00 N ATOM 19 CA CYS A 2 8.178 3.895 3.027 1.00 0.00 C ATOM 20 C CYS A 2 7.759 3.583 1.582 1.00 0.00 C ATOM 21 O CYS A 2 8.209 4.215 0.643 1.00 0.00 O ATOM 22 CB CYS A 2 7.041 4.593 3.784 1.00 0.00 C ATOM 23 SG CYS A 2 6.740 6.235 3.077 1.00 0.00 S ATOM 0 H CYS A 2 9.079 5.815 3.305 1.00 0.00 H new ATOM 0 HA CYS A 2 8.442 2.942 3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.133 3.992 3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.298 4.684 4.839 1.00 0.00 H new ATOM 28 N ARG A 3 6.907 2.603 1.403 1.00 0.00 N ATOM 29 CA ARG A 3 6.461 2.231 0.025 1.00 0.00 C ATOM 30 C ARG A 3 5.147 2.934 -0.333 1.00 0.00 C ATOM 31 O ARG A 3 4.227 2.997 0.459 1.00 0.00 O ATOM 32 CB ARG A 3 6.268 0.714 0.063 1.00 0.00 C ATOM 33 CG ARG A 3 7.382 0.036 -0.743 1.00 0.00 C ATOM 34 CD ARG A 3 8.240 -0.831 0.185 1.00 0.00 C ATOM 35 NE ARG A 3 9.014 0.130 1.025 1.00 0.00 N ATOM 36 CZ ARG A 3 9.595 -0.277 2.124 1.00 0.00 C ATOM 37 NH1 ARG A 3 8.871 -0.701 3.130 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.897 -0.258 2.215 1.00 0.00 N ATOM 0 H ARG A 3 6.501 2.044 2.153 1.00 0.00 H new ATOM 0 HA ARG A 3 7.187 2.532 -0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.284 0.361 1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.294 0.450 -0.349 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.950 -0.578 -1.533 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.002 0.789 -1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.618 -1.479 0.802 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.906 -1.478 -0.386 1.00 0.00 H new ATOM 0 HE ARG A 3 9.090 1.107 0.741 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.854 -0.714 3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.325 -1.018 3.987 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.458 0.074 1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.353 -0.575 3.071 1.00 0.00 H new ATOM 52 N LYS A 4 5.061 3.462 -1.531 1.00 0.00 N ATOM 53 CA LYS A 4 3.816 4.167 -1.967 1.00 0.00 C ATOM 54 C LYS A 4 2.944 3.236 -2.816 1.00 0.00 C ATOM 55 O LYS A 4 3.154 2.037 -2.852 1.00 0.00 O ATOM 56 CB LYS A 4 4.308 5.354 -2.803 1.00 0.00 C ATOM 57 CG LYS A 4 4.963 6.391 -1.887 1.00 0.00 C ATOM 58 CD LYS A 4 4.626 7.799 -2.380 1.00 0.00 C ATOM 59 CE LYS A 4 5.497 8.821 -1.639 1.00 0.00 C ATOM 60 NZ LYS A 4 4.729 9.173 -0.409 1.00 0.00 N ATOM 0 H LYS A 4 5.805 3.434 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 4 3.205 4.485 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.022 5.013 -3.552 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.473 5.804 -3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.612 6.260 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.044 6.248 -1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.797 7.870 -3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.571 8.013 -2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.471 8.400 -1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.680 9.702 -2.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.265 9.869 0.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.810 9.579 -0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.576 8.317 0.162 1.00 0.00 H new ATOM 74 N MET A 5 1.964 3.784 -3.496 1.00 0.00 N ATOM 75 CA MET A 5 1.064 2.943 -4.351 1.00 0.00 C ATOM 76 C MET A 5 1.886 2.101 -5.338 1.00 0.00 C ATOM 77 O MET A 5 2.879 2.555 -5.878 1.00 0.00 O ATOM 78 CB MET A 5 0.178 3.940 -5.103 1.00 0.00 C ATOM 79 CG MET A 5 -1.011 4.332 -4.220 1.00 0.00 C ATOM 80 SD MET A 5 -2.042 5.538 -5.093 1.00 0.00 S ATOM 81 CE MET A 5 -1.631 6.977 -4.074 1.00 0.00 C ATOM 0 H MET A 5 1.748 4.781 -3.496 1.00 0.00 H new ATOM 0 HA MET A 5 0.477 2.243 -3.757 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.754 4.826 -5.370 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.177 3.498 -6.034 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.599 3.449 -3.970 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.656 4.754 -3.280 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.545 7.401 -3.658 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.970 6.672 -3.263 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.130 7.726 -4.687 1.00 0.00 H new ATOM 91 N PHE A 6 1.473 0.875 -5.568 1.00 0.00 N ATOM 92 CA PHE A 6 2.212 -0.029 -6.514 1.00 0.00 C ATOM 93 C PHE A 6 3.688 -0.144 -6.104 1.00 0.00 C ATOM 94 O PHE A 6 4.579 -0.105 -6.934 1.00 0.00 O ATOM 95 CB PHE A 6 2.076 0.618 -7.903 1.00 0.00 C ATOM 96 CG PHE A 6 0.616 0.881 -8.214 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.354 -0.088 -7.922 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.236 2.098 -8.793 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.700 0.161 -8.207 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.112 2.347 -9.079 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.080 1.379 -8.786 1.00 0.00 C ATOM 0 H PHE A 6 0.648 0.457 -5.137 1.00 0.00 H new ATOM 0 HA PHE A 6 1.806 -1.040 -6.507 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.637 1.552 -7.934 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.505 -0.037 -8.661 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.061 -1.027 -7.477 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.983 2.845 -9.019 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.447 -0.586 -7.981 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.405 3.286 -9.526 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.120 1.571 -9.006 1.00 0.00 H new ATOM 111 N GLY A 7 3.949 -0.289 -4.828 1.00 0.00 N ATOM 112 CA GLY A 7 5.360 -0.409 -4.350 1.00 0.00 C ATOM 113 C GLY A 7 5.671 -1.866 -3.991 1.00 0.00 C ATOM 114 O GLY A 7 6.786 -2.324 -4.158 1.00 0.00 O ATOM 0 H GLY A 7 3.242 -0.329 -4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.045 -0.063 -5.124 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.513 0.229 -3.480 1.00 0.00 H new ATOM 118 N GLY A 8 4.701 -2.596 -3.493 1.00 0.00 N ATOM 119 CA GLY A 8 4.945 -4.021 -3.118 1.00 0.00 C ATOM 120 C GLY A 8 5.096 -4.122 -1.600 1.00 0.00 C ATOM 121 O GLY A 8 5.994 -3.542 -1.020 1.00 0.00 O ATOM 0 H GLY A 8 3.750 -2.264 -3.331 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.118 -4.645 -3.456 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.845 -4.390 -3.610 1.00 0.00 H new ATOM 125 N CYS A 9 4.220 -4.849 -0.952 1.00 0.00 N ATOM 126 CA CYS A 9 4.309 -4.980 0.533 1.00 0.00 C ATOM 127 C CYS A 9 3.655 -6.284 1.009 1.00 0.00 C ATOM 128 O CYS A 9 2.842 -6.874 0.323 1.00 0.00 O ATOM 129 CB CYS A 9 3.547 -3.772 1.076 1.00 0.00 C ATOM 130 SG CYS A 9 3.349 -3.927 2.865 1.00 0.00 S ATOM 0 H CYS A 9 3.449 -5.356 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 9 5.342 -5.010 0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.085 -2.854 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.570 -3.702 0.598 1.00 0.00 H new ATOM 135 N SER A 10 4.003 -6.720 2.194 1.00 0.00 N ATOM 136 CA SER A 10 3.408 -7.973 2.752 1.00 0.00 C ATOM 137 C SER A 10 2.513 -7.632 3.949 1.00 0.00 C ATOM 138 O SER A 10 1.338 -7.949 3.963 1.00 0.00 O ATOM 139 CB SER A 10 4.601 -8.821 3.192 1.00 0.00 C ATOM 140 OG SER A 10 4.153 -10.133 3.505 1.00 0.00 O ATOM 0 H SER A 10 4.679 -6.258 2.803 1.00 0.00 H new ATOM 0 HA SER A 10 2.788 -8.500 2.027 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.348 -8.859 2.399 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.081 -8.371 4.061 1.00 0.00 H new ATOM 0 HG SER A 10 4.916 -10.681 3.786 1.00 0.00 H new ATOM 146 N VAL A 11 3.057 -6.972 4.946 1.00 0.00 N ATOM 147 CA VAL A 11 2.235 -6.590 6.139 1.00 0.00 C ATOM 148 C VAL A 11 1.828 -5.117 6.029 1.00 0.00 C ATOM 149 O VAL A 11 2.591 -4.295 5.564 1.00 0.00 O ATOM 150 CB VAL A 11 3.127 -6.823 7.370 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.525 -8.301 7.448 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.395 -5.961 7.285 1.00 0.00 C ATOM 0 H VAL A 11 4.034 -6.682 4.984 1.00 0.00 H new ATOM 0 HA VAL A 11 1.320 -7.178 6.211 1.00 0.00 H new ATOM 0 HB VAL A 11 2.567 -6.544 8.262 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.157 -8.462 8.321 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.628 -8.915 7.531 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.073 -8.578 6.548 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.015 -6.138 8.164 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.954 -6.224 6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.117 -4.908 7.243 1.00 0.00 H new ATOM 162 N ASP A 12 0.626 -4.787 6.438 1.00 0.00 N ATOM 163 CA ASP A 12 0.142 -3.369 6.344 1.00 0.00 C ATOM 164 C ASP A 12 1.178 -2.362 6.876 1.00 0.00 C ATOM 165 O ASP A 12 1.179 -1.211 6.478 1.00 0.00 O ATOM 166 CB ASP A 12 -1.133 -3.324 7.189 1.00 0.00 C ATOM 167 CG ASP A 12 -2.356 -3.337 6.269 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.696 -4.403 5.781 1.00 0.00 O ATOM 169 OD2 ASP A 12 -2.931 -2.280 6.064 1.00 0.00 O ATOM 0 H ASP A 12 -0.046 -5.443 6.836 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.033 -3.087 5.306 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.164 -4.178 7.865 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.140 -2.427 7.808 1.00 0.00 H new ATOM 174 N SER A 13 2.050 -2.773 7.765 1.00 0.00 N ATOM 175 CA SER A 13 3.074 -1.826 8.309 1.00 0.00 C ATOM 176 C SER A 13 4.342 -1.835 7.442 1.00 0.00 C ATOM 177 O SER A 13 5.438 -2.055 7.927 1.00 0.00 O ATOM 178 CB SER A 13 3.374 -2.332 9.721 1.00 0.00 C ATOM 179 OG SER A 13 3.946 -1.279 10.486 1.00 0.00 O ATOM 0 H SER A 13 2.097 -3.722 8.137 1.00 0.00 H new ATOM 0 HA SER A 13 2.715 -0.797 8.314 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.458 -2.686 10.195 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.058 -3.179 9.678 1.00 0.00 H new ATOM 0 HG SER A 13 4.138 -1.600 11.392 1.00 0.00 H new ATOM 185 N ASP A 14 4.200 -1.575 6.166 1.00 0.00 N ATOM 186 CA ASP A 14 5.390 -1.544 5.261 1.00 0.00 C ATOM 187 C ASP A 14 5.178 -0.524 4.130 1.00 0.00 C ATOM 188 O ASP A 14 5.835 -0.581 3.107 1.00 0.00 O ATOM 189 CB ASP A 14 5.504 -2.964 4.698 1.00 0.00 C ATOM 190 CG ASP A 14 6.827 -3.589 5.145 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.917 -3.976 6.299 1.00 0.00 O ATOM 192 OD2 ASP A 14 7.727 -3.671 4.326 1.00 0.00 O ATOM 0 H ASP A 14 3.308 -1.382 5.711 1.00 0.00 H new ATOM 0 HA ASP A 14 6.297 -1.244 5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.668 -3.572 5.044 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.451 -2.940 3.610 1.00 0.00 H new ATOM 197 N CYS A 15 4.274 0.414 4.312 1.00 0.00 N ATOM 198 CA CYS A 15 4.028 1.445 3.251 1.00 0.00 C ATOM 199 C CYS A 15 3.918 2.835 3.886 1.00 0.00 C ATOM 200 O CYS A 15 3.957 2.979 5.093 1.00 0.00 O ATOM 201 CB CYS A 15 2.702 1.058 2.594 1.00 0.00 C ATOM 202 SG CYS A 15 2.795 -0.642 1.979 1.00 0.00 S ATOM 0 H CYS A 15 3.698 0.509 5.148 1.00 0.00 H new ATOM 0 HA CYS A 15 4.840 1.480 2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.889 1.150 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.480 1.740 1.773 1.00 0.00 H new ATOM 207 N CYS A 16 3.775 3.858 3.082 1.00 0.00 N ATOM 208 CA CYS A 16 3.655 5.238 3.645 1.00 0.00 C ATOM 209 C CYS A 16 2.290 5.409 4.330 1.00 0.00 C ATOM 210 O CYS A 16 1.506 4.481 4.407 1.00 0.00 O ATOM 211 CB CYS A 16 3.784 6.181 2.443 1.00 0.00 C ATOM 212 SG CYS A 16 5.376 5.911 1.624 1.00 0.00 S ATOM 0 H CYS A 16 3.736 3.799 2.064 1.00 0.00 H new ATOM 0 HA CYS A 16 4.416 5.445 4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.969 6.005 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.704 7.217 2.771 1.00 0.00 H new ATOM 217 N ALA A 17 2.009 6.580 4.837 1.00 0.00 N ATOM 218 CA ALA A 17 0.707 6.811 5.528 1.00 0.00 C ATOM 219 C ALA A 17 -0.472 6.614 4.564 1.00 0.00 C ATOM 220 O ALA A 17 -0.363 6.855 3.376 1.00 0.00 O ATOM 221 CB ALA A 17 0.764 8.259 6.019 1.00 0.00 C ATOM 0 H ALA A 17 2.628 7.390 4.802 1.00 0.00 H new ATOM 0 HA ALA A 17 0.556 6.106 6.346 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.162 8.504 6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.606 8.379 6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.889 8.927 5.167 1.00 0.00 H new ATOM 227 N HIS A 18 -1.600 6.181 5.082 1.00 0.00 N ATOM 228 CA HIS A 18 -2.824 5.963 4.236 1.00 0.00 C ATOM 229 C HIS A 18 -2.593 4.875 3.174 1.00 0.00 C ATOM 230 O HIS A 18 -3.207 4.892 2.124 1.00 0.00 O ATOM 231 CB HIS A 18 -3.128 7.316 3.570 1.00 0.00 C ATOM 232 CG HIS A 18 -3.127 8.417 4.601 1.00 0.00 C ATOM 233 ND1 HIS A 18 -3.773 8.292 5.822 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.557 9.664 4.605 1.00 0.00 C ATOM 235 CE1 HIS A 18 -3.578 9.436 6.502 1.00 0.00 C ATOM 236 NE2 HIS A 18 -2.842 10.306 5.807 1.00 0.00 N ATOM 0 H HIS A 18 -1.727 5.966 6.071 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.658 5.618 4.847 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.384 7.527 2.802 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.097 7.275 3.072 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.975 10.084 3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.969 9.627 7.490 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.551 11.240 6.095 1.00 0.00 H new ATOM 244 N LEU A 19 -1.729 3.924 3.442 1.00 0.00 N ATOM 245 CA LEU A 19 -1.480 2.830 2.449 1.00 0.00 C ATOM 246 C LEU A 19 -1.648 1.464 3.121 1.00 0.00 C ATOM 247 O LEU A 19 -0.947 1.133 4.060 1.00 0.00 O ATOM 248 CB LEU A 19 -0.039 3.026 1.971 1.00 0.00 C ATOM 249 CG LEU A 19 -0.036 3.953 0.755 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.313 4.666 0.657 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.273 3.136 -0.518 1.00 0.00 C ATOM 0 H LEU A 19 -1.187 3.858 4.303 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.182 2.866 1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.567 3.452 2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.405 2.065 1.712 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.831 4.691 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.313 5.326 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.481 5.253 1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.108 3.928 0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.270 3.800 -1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.519 2.395 -0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.237 2.631 -0.452 1.00 0.00 H new ATOM 263 N GLY A 20 -2.578 0.672 2.647 1.00 0.00 N ATOM 264 CA GLY A 20 -2.806 -0.673 3.252 1.00 0.00 C ATOM 265 C GLY A 20 -2.233 -1.757 2.338 1.00 0.00 C ATOM 266 O GLY A 20 -2.586 -1.848 1.176 1.00 0.00 O ATOM 0 H GLY A 20 -3.190 0.902 1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.334 -0.725 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.873 -0.838 3.402 1.00 0.00 H new ATOM 270 N CYS A 21 -1.354 -2.578 2.855 1.00 0.00 N ATOM 271 CA CYS A 21 -0.753 -3.664 2.020 1.00 0.00 C ATOM 272 C CYS A 21 -1.818 -4.706 1.673 1.00 0.00 C ATOM 273 O CYS A 21 -2.250 -5.473 2.514 1.00 0.00 O ATOM 274 CB CYS A 21 0.347 -4.280 2.886 1.00 0.00 C ATOM 275 SG CYS A 21 1.589 -3.018 3.253 1.00 0.00 S ATOM 0 H CYS A 21 -1.026 -2.544 3.820 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.355 -3.288 1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.077 -4.670 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.807 -5.121 2.367 1.00 0.00 H new ATOM 280 N LYS A 22 -2.248 -4.729 0.439 1.00 0.00 N ATOM 281 CA LYS A 22 -3.293 -5.711 0.021 1.00 0.00 C ATOM 282 C LYS A 22 -2.739 -7.142 0.069 1.00 0.00 C ATOM 283 O LYS A 22 -1.647 -7.394 -0.395 1.00 0.00 O ATOM 284 CB LYS A 22 -3.655 -5.325 -1.416 1.00 0.00 C ATOM 285 CG LYS A 22 -4.510 -4.055 -1.405 1.00 0.00 C ATOM 286 CD LYS A 22 -5.993 -4.432 -1.338 1.00 0.00 C ATOM 287 CE LYS A 22 -6.583 -3.977 0.003 1.00 0.00 C ATOM 288 NZ LYS A 22 -6.769 -2.502 -0.124 1.00 0.00 N ATOM 0 H LYS A 22 -1.920 -4.108 -0.300 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.160 -5.687 0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.749 -5.161 -1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.199 -6.138 -1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.244 -3.433 -0.550 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.315 -3.466 -2.301 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.534 -3.965 -2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.109 -5.510 -1.450 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.531 -4.476 0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.914 -4.219 0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.379 -2.029 0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.275 -2.162 -0.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.783 -2.286 -0.204 1.00 0.00 H new ATOM 302 N PRO A 23 -3.518 -8.034 0.635 1.00 0.00 N ATOM 303 CA PRO A 23 -3.098 -9.456 0.741 1.00 0.00 C ATOM 304 C PRO A 23 -3.255 -10.185 -0.606 1.00 0.00 C ATOM 305 O PRO A 23 -2.657 -11.222 -0.824 1.00 0.00 O ATOM 306 CB PRO A 23 -4.054 -10.033 1.780 1.00 0.00 C ATOM 307 CG PRO A 23 -5.271 -9.162 1.728 1.00 0.00 C ATOM 308 CD PRO A 23 -4.844 -7.807 1.223 1.00 0.00 C ATOM 0 HA PRO A 23 -2.049 -9.565 1.016 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.303 -11.070 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.606 -10.024 2.774 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.024 -9.596 1.070 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.723 -9.077 2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.545 -7.420 0.483 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.800 -7.078 2.032 1.00 0.00 H new ATOM 316 N THR A 24 -4.056 -9.657 -1.502 1.00 0.00 N ATOM 317 CA THR A 24 -4.253 -10.325 -2.826 1.00 0.00 C ATOM 318 C THR A 24 -3.079 -10.011 -3.764 1.00 0.00 C ATOM 319 O THR A 24 -2.383 -10.902 -4.214 1.00 0.00 O ATOM 320 CB THR A 24 -5.559 -9.737 -3.380 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.626 -10.022 -2.484 1.00 0.00 O ATOM 322 CG2 THR A 24 -5.863 -10.354 -4.748 1.00 0.00 C ATOM 0 H THR A 24 -4.581 -8.792 -1.372 1.00 0.00 H new ATOM 0 HA THR A 24 -4.301 -11.410 -2.735 1.00 0.00 H new ATOM 0 HB THR A 24 -5.451 -8.658 -3.487 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.459 -9.645 -2.837 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.790 -9.935 -5.138 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.047 -10.133 -5.436 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.968 -11.434 -4.645 1.00 0.00 H new ATOM 330 N LEU A 25 -2.858 -8.752 -4.062 1.00 0.00 N ATOM 331 CA LEU A 25 -1.734 -8.375 -4.975 1.00 0.00 C ATOM 332 C LEU A 25 -0.436 -8.131 -4.186 1.00 0.00 C ATOM 333 O LEU A 25 0.635 -8.080 -4.759 1.00 0.00 O ATOM 334 CB LEU A 25 -2.197 -7.090 -5.666 1.00 0.00 C ATOM 335 CG LEU A 25 -2.697 -7.416 -7.076 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.975 -6.622 -7.366 1.00 0.00 C ATOM 337 CD2 LEU A 25 -1.617 -7.042 -8.097 1.00 0.00 C ATOM 0 H LEU A 25 -3.409 -7.969 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.511 -9.168 -5.689 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.992 -6.620 -5.087 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.375 -6.376 -5.717 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.913 -8.482 -7.148 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.329 -6.856 -8.370 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.742 -6.890 -6.640 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.764 -5.555 -7.295 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.971 -7.273 -9.102 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.401 -5.976 -8.025 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.710 -7.610 -7.892 1.00 0.00 H new ATOM 349 N LYS A 26 -0.526 -7.975 -2.881 1.00 0.00 N ATOM 350 CA LYS A 26 0.693 -7.732 -2.041 1.00 0.00 C ATOM 351 C LYS A 26 1.321 -6.379 -2.392 1.00 0.00 C ATOM 352 O LYS A 26 2.494 -6.286 -2.704 1.00 0.00 O ATOM 353 CB LYS A 26 1.655 -8.893 -2.346 1.00 0.00 C ATOM 354 CG LYS A 26 1.817 -9.770 -1.102 1.00 0.00 C ATOM 355 CD LYS A 26 1.631 -11.240 -1.486 1.00 0.00 C ATOM 356 CE LYS A 26 0.149 -11.512 -1.769 1.00 0.00 C ATOM 357 NZ LYS A 26 0.111 -12.085 -3.145 1.00 0.00 N ATOM 0 H LYS A 26 -1.402 -8.006 -2.359 1.00 0.00 H new ATOM 0 HA LYS A 26 0.453 -7.696 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.271 -9.488 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.624 -8.503 -2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.804 -9.620 -0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.086 -9.485 -0.346 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.229 -11.475 -2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.982 -11.884 -0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.269 -12.207 -1.041 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.438 -10.596 -1.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.706 -11.698 -3.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.987 -11.837 -3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.025 -13.120 -3.088 1.00 0.00 H new ATOM 371 N TYR A 27 0.543 -5.327 -2.333 1.00 0.00 N ATOM 372 CA TYR A 27 1.081 -3.966 -2.651 1.00 0.00 C ATOM 373 C TYR A 27 0.381 -2.903 -1.791 1.00 0.00 C ATOM 374 O TYR A 27 -0.698 -3.126 -1.273 1.00 0.00 O ATOM 375 CB TYR A 27 0.795 -3.757 -4.148 1.00 0.00 C ATOM 376 CG TYR A 27 -0.641 -3.325 -4.357 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.679 -4.257 -4.242 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.930 -1.990 -4.665 1.00 0.00 C ATOM 379 CE1 TYR A 27 -3.005 -3.854 -4.435 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.255 -1.588 -4.858 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.293 -2.519 -4.742 1.00 0.00 C ATOM 382 OH TYR A 27 -4.601 -2.123 -4.933 1.00 0.00 O ATOM 0 H TYR A 27 -0.444 -5.351 -2.078 1.00 0.00 H new ATOM 0 HA TYR A 27 2.146 -3.880 -2.437 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.471 -3.003 -4.552 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.986 -4.681 -4.694 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.457 -5.287 -4.004 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.129 -1.271 -4.753 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.806 -4.573 -4.347 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.477 -0.558 -5.097 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.626 -1.165 -5.137 1.00 0.00 H new ATOM 392 N CYS A 28 0.984 -1.750 -1.637 1.00 0.00 N ATOM 393 CA CYS A 28 0.344 -0.677 -0.812 1.00 0.00 C ATOM 394 C CYS A 28 -0.811 -0.041 -1.593 1.00 0.00 C ATOM 395 O CYS A 28 -0.623 0.479 -2.676 1.00 0.00 O ATOM 396 CB CYS A 28 1.441 0.364 -0.543 1.00 0.00 C ATOM 397 SG CYS A 28 2.973 -0.454 -0.025 1.00 0.00 S ATOM 0 H CYS A 28 1.887 -1.505 -2.044 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.064 -1.072 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.621 0.953 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.112 1.057 0.231 1.00 0.00 H new ATOM 402 N ALA A 29 -2.001 -0.077 -1.049 1.00 0.00 N ATOM 403 CA ALA A 29 -3.171 0.525 -1.755 1.00 0.00 C ATOM 404 C ALA A 29 -3.652 1.766 -1.001 1.00 0.00 C ATOM 405 O ALA A 29 -4.134 1.674 0.115 1.00 0.00 O ATOM 406 CB ALA A 29 -4.247 -0.565 -1.748 1.00 0.00 C ATOM 0 H ALA A 29 -2.212 -0.498 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.927 0.842 -2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.141 -0.197 -2.251 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.875 -1.447 -2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.492 -0.828 -0.719 1.00 0.00 H new ATOM 412 N TRP A 30 -3.522 2.925 -1.597 1.00 0.00 N ATOM 413 CA TRP A 30 -3.971 4.173 -0.911 1.00 0.00 C ATOM 414 C TRP A 30 -5.502 4.231 -0.868 1.00 0.00 C ATOM 415 O TRP A 30 -6.149 4.537 -1.853 1.00 0.00 O ATOM 416 CB TRP A 30 -3.406 5.328 -1.745 1.00 0.00 C ATOM 417 CG TRP A 30 -3.507 6.599 -0.962 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.650 7.295 -0.754 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.451 7.330 -0.278 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.360 8.408 0.015 1.00 0.00 N ATOM 421 CE2 TRP A 30 -3.017 8.473 0.333 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.069 7.117 -0.130 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.242 9.372 1.064 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.285 8.019 0.606 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.871 9.144 1.202 1.00 0.00 C ATOM 0 H TRP A 30 -3.125 3.060 -2.527 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.622 4.220 0.121 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.366 5.129 -2.005 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.957 5.419 -2.681 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.627 7.026 -1.127 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.053 9.096 0.311 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.608 6.253 -0.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.698 10.238 1.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.775 7.845 0.714 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.263 9.834 1.768 1.00 0.00 H new ATOM 436 N ASP A 31 -6.081 3.940 0.268 1.00 0.00 N ATOM 437 CA ASP A 31 -7.569 3.978 0.383 1.00 0.00 C ATOM 438 C ASP A 31 -7.984 4.865 1.566 1.00 0.00 C ATOM 439 O ASP A 31 -8.656 4.426 2.481 1.00 0.00 O ATOM 440 CB ASP A 31 -7.992 2.522 0.609 1.00 0.00 C ATOM 441 CG ASP A 31 -8.331 1.877 -0.740 1.00 0.00 C ATOM 442 OD1 ASP A 31 -7.409 1.461 -1.423 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.506 1.812 -1.066 1.00 0.00 O ATOM 0 H ASP A 31 -5.587 3.678 1.121 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.044 4.397 -0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.189 1.970 1.097 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.856 2.481 1.272 1.00 0.00 H new ATOM 448 N GLY A 32 -7.589 6.114 1.545 1.00 0.00 N ATOM 449 CA GLY A 32 -7.955 7.043 2.657 1.00 0.00 C ATOM 450 C GLY A 32 -9.327 7.655 2.375 1.00 0.00 C ATOM 451 O GLY A 32 -10.261 7.476 3.132 1.00 0.00 O ATOM 0 H GLY A 32 -7.027 6.531 0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.972 6.505 3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.206 7.829 2.751 1.00 0.00 H new ATOM 455 N THR A 33 -9.456 8.370 1.287 1.00 0.00 N ATOM 456 CA THR A 33 -10.773 8.990 0.943 1.00 0.00 C ATOM 457 C THR A 33 -11.642 7.995 0.168 1.00 0.00 C ATOM 458 O THR A 33 -12.840 7.919 0.369 1.00 0.00 O ATOM 459 CB THR A 33 -10.442 10.207 0.068 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.412 9.870 -0.852 1.00 0.00 O ATOM 461 CG2 THR A 33 -9.981 11.365 0.954 1.00 0.00 C ATOM 0 H THR A 33 -8.706 8.552 0.620 1.00 0.00 H new ATOM 0 HA THR A 33 -11.330 9.276 1.835 1.00 0.00 H new ATOM 0 HB THR A 33 -11.333 10.507 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.204 10.648 -1.410 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.746 12.228 0.331 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.775 11.627 1.653 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.092 11.066 1.510 1.00 0.00 H new ATOM 469 N PHE A 34 -11.044 7.233 -0.714 1.00 0.00 N ATOM 470 CA PHE A 34 -11.824 6.235 -1.511 1.00 0.00 C ATOM 471 C PHE A 34 -11.146 4.855 -1.458 1.00 0.00 C ATOM 472 O PHE A 34 -9.927 4.809 -1.426 1.00 0.00 O ATOM 473 CB PHE A 34 -11.849 6.795 -2.945 1.00 0.00 C ATOM 474 CG PHE A 34 -10.488 6.660 -3.595 1.00 0.00 C ATOM 475 CD1 PHE A 34 -9.509 7.639 -3.384 1.00 0.00 C ATOM 476 CD2 PHE A 34 -10.210 5.558 -4.412 1.00 0.00 C ATOM 477 CE1 PHE A 34 -8.254 7.514 -3.988 1.00 0.00 C ATOM 478 CE2 PHE A 34 -8.954 5.433 -5.016 1.00 0.00 C ATOM 479 CZ PHE A 34 -7.976 6.412 -4.804 1.00 0.00 C ATOM 480 OXT PHE A 34 -11.862 3.868 -1.447 1.00 0.00 O ATOM 0 H PHE A 34 -10.045 7.259 -0.917 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.832 6.093 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -12.594 6.263 -3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -12.146 7.843 -2.926 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -9.723 8.490 -2.755 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -10.965 4.804 -4.576 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.499 8.269 -3.824 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -8.739 4.582 -5.645 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.007 6.317 -5.270 1.00 0.00 H new