USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 2 THR OG1 : rot 180:sc= 0.0526 USER MOD Single : A 6 SER OG : rot -144:sc= 0.252 USER MOD Single : A 11 SER OG : rot 180:sc= 0.166 USER MOD Single : A 12 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.48) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 100:sc= 1.08 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -85:sc= 0.241 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.04 X(o=-2,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.443 -7.502 3.802 1.00 0.00 N ATOM 2 C THR A 1 -5.321 -5.859 1.950 1.00 0.00 C ATOM 3 O THR A 1 -5.459 -5.974 0.749 1.00 0.00 O ATOM 4 CB THR A 1 -6.894 -5.582 3.889 1.00 0.00 C ATOM 5 OG1 THR A 1 -5.950 -4.575 4.232 1.00 0.00 O ATOM 6 CG2 THR A 1 -7.360 -6.297 5.158 1.00 0.00 C ATOM 16 N THR A 2 -4.382 -5.107 2.455 1.00 0.00 N ATOM 17 CA THR A 2 -3.450 -4.367 1.554 1.00 0.00 C ATOM 18 C THR A 2 -2.429 -5.329 0.940 1.00 0.00 C ATOM 19 O THR A 2 -2.001 -6.278 1.566 1.00 0.00 O ATOM 20 CB THR A 2 -2.756 -3.347 2.460 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.643 -2.962 3.502 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.364 -2.117 1.640 1.00 0.00 C ATOM 0 H THR A 2 -4.219 -4.972 3.453 1.00 0.00 H new ATOM 0 HA THR A 2 -3.968 -3.888 0.723 1.00 0.00 H new ATOM 0 HB THR A 2 -1.860 -3.793 2.891 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.200 -2.310 4.084 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.870 -1.391 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.684 -2.414 0.841 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.258 -1.668 1.207 1.00 0.00 H new ATOM 30 N CYS A 3 -2.037 -5.093 -0.283 1.00 0.00 N ATOM 31 CA CYS A 3 -1.046 -5.997 -0.937 1.00 0.00 C ATOM 32 C CYS A 3 -0.180 -5.212 -1.929 1.00 0.00 C ATOM 33 O CYS A 3 -0.586 -4.941 -3.042 1.00 0.00 O ATOM 34 CB CYS A 3 -1.889 -7.039 -1.672 1.00 0.00 C ATOM 35 SG CYS A 3 -2.210 -8.442 -0.573 1.00 0.00 S ATOM 0 H CYS A 3 -2.359 -4.314 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.366 -6.453 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.830 -6.596 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.368 -7.377 -2.568 1.00 0.00 H new ATOM 40 N CYS A 4 1.010 -4.849 -1.535 1.00 0.00 N ATOM 41 CA CYS A 4 1.900 -4.085 -2.459 1.00 0.00 C ATOM 42 C CYS A 4 3.012 -4.992 -2.989 1.00 0.00 C ATOM 43 O CYS A 4 3.532 -5.825 -2.272 1.00 0.00 O ATOM 44 CB CYS A 4 2.485 -2.959 -1.608 1.00 0.00 C ATOM 45 SG CYS A 4 2.653 -1.466 -2.619 1.00 0.00 S ATOM 0 H CYS A 4 1.405 -5.047 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 4 1.363 -3.701 -3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.839 -2.761 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.457 -3.255 -1.212 1.00 0.00 H new ATOM 50 N PRO A 5 3.341 -4.795 -4.236 1.00 0.00 N ATOM 51 CA PRO A 5 4.403 -5.603 -4.884 1.00 0.00 C ATOM 52 C PRO A 5 5.783 -5.181 -4.378 1.00 0.00 C ATOM 53 O PRO A 5 6.260 -5.655 -3.366 1.00 0.00 O ATOM 54 CB PRO A 5 4.255 -5.268 -6.364 1.00 0.00 C ATOM 55 CG PRO A 5 3.606 -3.920 -6.395 1.00 0.00 C ATOM 56 CD PRO A 5 2.758 -3.809 -5.153 1.00 0.00 C ATOM 0 HA PRO A 5 4.311 -6.669 -4.676 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.224 -5.251 -6.863 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.645 -6.011 -6.877 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.358 -3.131 -6.420 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.995 -3.807 -7.290 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.794 -2.804 -4.734 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.711 -4.029 -5.363 1.00 0.00 H new ATOM 64 N SER A 6 6.425 -4.292 -5.081 1.00 0.00 N ATOM 65 CA SER A 6 7.777 -3.832 -4.655 1.00 0.00 C ATOM 66 C SER A 6 7.809 -3.595 -3.143 1.00 0.00 C ATOM 67 O SER A 6 7.060 -2.799 -2.612 1.00 0.00 O ATOM 68 CB SER A 6 8.004 -2.521 -5.408 1.00 0.00 C ATOM 69 OG SER A 6 8.777 -1.642 -4.600 1.00 0.00 O ATOM 0 H SER A 6 6.071 -3.862 -5.936 1.00 0.00 H new ATOM 0 HA SER A 6 8.550 -4.569 -4.874 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.518 -2.714 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.048 -2.060 -5.655 1.00 0.00 H new ATOM 0 HG SER A 6 8.476 -0.720 -4.739 1.00 0.00 H new ATOM 75 N ILE A 7 8.674 -4.280 -2.445 1.00 0.00 N ATOM 76 CA ILE A 7 8.757 -4.094 -0.968 1.00 0.00 C ATOM 77 C ILE A 7 8.983 -2.615 -0.635 1.00 0.00 C ATOM 78 O ILE A 7 8.351 -2.064 0.244 1.00 0.00 O ATOM 79 CB ILE A 7 9.957 -4.933 -0.527 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.720 -6.399 -0.903 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.134 -4.819 0.987 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.380 -6.865 -0.330 1.00 0.00 C ATOM 0 H ILE A 7 9.327 -4.960 -2.834 1.00 0.00 H new ATOM 0 HA ILE A 7 7.841 -4.399 -0.461 1.00 0.00 H new ATOM 0 HB ILE A 7 10.856 -4.569 -1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.723 -6.512 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.528 -7.020 -0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.990 -5.418 1.299 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.303 -3.776 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.236 -5.182 1.487 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.213 -7.908 -0.598 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.395 -6.767 0.756 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.577 -6.252 -0.739 1.00 0.00 H new ATOM 94 N VAL A 8 9.877 -1.968 -1.333 1.00 0.00 N ATOM 95 CA VAL A 8 10.136 -0.526 -1.056 1.00 0.00 C ATOM 96 C VAL A 8 8.823 0.257 -1.110 1.00 0.00 C ATOM 97 O VAL A 8 8.562 1.109 -0.282 1.00 0.00 O ATOM 98 CB VAL A 8 11.086 -0.071 -2.168 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.072 1.457 -2.267 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.506 -0.545 -1.850 1.00 0.00 C ATOM 0 H VAL A 8 10.438 -2.375 -2.081 1.00 0.00 H new ATOM 0 HA VAL A 8 10.566 -0.361 -0.068 1.00 0.00 H new ATOM 0 HB VAL A 8 10.760 -0.498 -3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.749 1.777 -3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.062 1.798 -2.494 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.395 1.886 -1.319 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.183 -0.222 -2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.828 -0.118 -0.900 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.520 -1.633 -1.783 1.00 0.00 H new ATOM 110 N ALA A 9 7.990 -0.027 -2.073 1.00 0.00 N ATOM 111 CA ALA A 9 6.693 0.699 -2.175 1.00 0.00 C ATOM 112 C ALA A 9 5.939 0.610 -0.846 1.00 0.00 C ATOM 113 O ALA A 9 5.497 1.605 -0.305 1.00 0.00 O ATOM 114 CB ALA A 9 5.920 -0.020 -3.281 1.00 0.00 C ATOM 0 H ALA A 9 8.152 -0.731 -2.794 1.00 0.00 H new ATOM 0 HA ALA A 9 6.826 1.758 -2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.950 0.458 -3.416 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.484 0.033 -4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.775 -1.064 -3.004 1.00 0.00 H new ATOM 120 N ARG A 10 5.790 -0.573 -0.314 1.00 0.00 N ATOM 121 CA ARG A 10 5.065 -0.718 0.982 1.00 0.00 C ATOM 122 C ARG A 10 5.590 0.308 1.989 1.00 0.00 C ATOM 123 O ARG A 10 4.832 0.977 2.661 1.00 0.00 O ATOM 124 CB ARG A 10 5.367 -2.142 1.454 1.00 0.00 C ATOM 125 CG ARG A 10 4.902 -2.312 2.903 1.00 0.00 C ATOM 126 CD ARG A 10 3.711 -3.272 2.950 1.00 0.00 C ATOM 127 NE ARG A 10 4.280 -4.570 3.408 1.00 0.00 N ATOM 128 CZ ARG A 10 3.921 -5.072 4.558 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.686 -5.450 4.750 1.00 0.00 N ATOM 130 NH2 ARG A 10 4.797 -5.198 5.519 1.00 0.00 N ATOM 0 H ARG A 10 6.137 -1.443 -0.718 1.00 0.00 H new ATOM 0 HA ARG A 10 3.993 -0.548 0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.862 -2.864 0.812 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.436 -2.342 1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.718 -2.698 3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.620 -1.346 3.321 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.943 -2.914 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.244 -3.370 1.970 1.00 0.00 H new ATOM 0 HE ARG A 10 4.951 -5.067 2.822 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.001 -5.353 4.001 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.407 -5.842 5.649 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.762 -4.904 5.371 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.516 -5.590 6.417 1.00 0.00 H new ATOM 144 N SER A 11 6.884 0.438 2.095 1.00 0.00 N ATOM 145 CA SER A 11 7.457 1.424 3.054 1.00 0.00 C ATOM 146 C SER A 11 7.097 2.846 2.617 1.00 0.00 C ATOM 147 O SER A 11 6.843 3.712 3.430 1.00 0.00 O ATOM 148 CB SER A 11 8.968 1.210 2.992 1.00 0.00 C ATOM 149 OG SER A 11 9.240 -0.061 2.418 1.00 0.00 O ATOM 0 H SER A 11 7.569 -0.096 1.559 1.00 0.00 H new ATOM 0 HA SER A 11 7.072 1.291 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.434 1.997 2.399 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.396 1.269 3.993 1.00 0.00 H new ATOM 0 HG SER A 11 10.209 -0.200 2.375 1.00 0.00 H new ATOM 155 N ASN A 12 7.071 3.093 1.335 1.00 0.00 N ATOM 156 CA ASN A 12 6.724 4.457 0.846 1.00 0.00 C ATOM 157 C ASN A 12 5.234 4.729 1.075 1.00 0.00 C ATOM 158 O ASN A 12 4.793 5.860 1.085 1.00 0.00 O ATOM 159 CB ASN A 12 7.046 4.435 -0.649 1.00 0.00 C ATOM 160 CG ASN A 12 8.450 5.000 -0.876 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.799 6.029 -0.333 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.278 4.364 -1.660 1.00 0.00 N ATOM 0 H ASN A 12 7.275 2.409 0.606 1.00 0.00 H new ATOM 0 HA ASN A 12 7.275 5.240 1.366 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.987 3.415 -1.030 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.312 5.024 -1.199 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.217 4.731 -1.816 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.986 3.500 -2.117 1.00 0.00 H new ATOM 169 N PHE A 13 4.458 3.696 1.265 1.00 0.00 N ATOM 170 CA PHE A 13 2.998 3.890 1.500 1.00 0.00 C ATOM 171 C PHE A 13 2.764 4.403 2.925 1.00 0.00 C ATOM 172 O PHE A 13 1.998 5.321 3.148 1.00 0.00 O ATOM 173 CB PHE A 13 2.383 2.500 1.311 1.00 0.00 C ATOM 174 CG PHE A 13 1.016 2.449 1.949 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.004 3.314 1.515 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.760 1.532 2.976 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.264 3.262 2.109 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.507 1.481 3.570 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.518 2.345 3.136 1.00 0.00 C ATOM 0 H PHE A 13 4.772 2.726 1.268 1.00 0.00 H new ATOM 0 HA PHE A 13 2.556 4.622 0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.306 2.269 0.249 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.030 1.744 1.756 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.201 4.021 0.723 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.540 0.864 3.310 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.045 3.929 1.775 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.704 0.775 4.363 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.495 2.305 3.594 1.00 0.00 H new ATOM 189 N ASN A 14 3.428 3.827 3.888 1.00 0.00 N ATOM 190 CA ASN A 14 3.249 4.292 5.294 1.00 0.00 C ATOM 191 C ASN A 14 3.833 5.696 5.443 1.00 0.00 C ATOM 192 O ASN A 14 3.239 6.568 6.044 1.00 0.00 O ATOM 193 CB ASN A 14 4.025 3.288 6.149 1.00 0.00 C ATOM 194 CG ASN A 14 3.276 1.955 6.178 1.00 0.00 C ATOM 195 OD1 ASN A 14 2.089 1.917 6.437 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.923 0.851 5.921 1.00 0.00 N ATOM 0 H ASN A 14 4.085 3.057 3.764 1.00 0.00 H new ATOM 0 HA ASN A 14 2.201 4.343 5.591 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.026 3.146 5.743 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.144 3.672 7.162 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.433 -0.043 5.938 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.919 0.882 5.704 1.00 0.00 H new ATOM 203 N VAL A 15 4.992 5.920 4.889 1.00 0.00 N ATOM 204 CA VAL A 15 5.615 7.268 4.981 1.00 0.00 C ATOM 205 C VAL A 15 4.616 8.324 4.491 1.00 0.00 C ATOM 206 O VAL A 15 4.393 9.330 5.133 1.00 0.00 O ATOM 207 CB VAL A 15 6.861 7.173 4.077 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.776 8.150 2.898 1.00 0.00 C ATOM 209 CG2 VAL A 15 8.108 7.490 4.904 1.00 0.00 C ATOM 0 H VAL A 15 5.535 5.226 4.376 1.00 0.00 H new ATOM 0 HA VAL A 15 5.890 7.561 5.994 1.00 0.00 H new ATOM 0 HB VAL A 15 6.915 6.161 3.677 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.670 8.056 2.282 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.896 7.920 2.297 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.701 9.170 3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.992 7.424 4.269 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.028 8.498 5.311 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.194 6.774 5.721 1.00 0.00 H new ATOM 219 N CYS A 16 4.013 8.091 3.358 1.00 0.00 N ATOM 220 CA CYS A 16 3.023 9.071 2.827 1.00 0.00 C ATOM 221 C CYS A 16 1.776 9.090 3.714 1.00 0.00 C ATOM 222 O CYS A 16 0.966 9.992 3.646 1.00 0.00 O ATOM 223 CB CYS A 16 2.680 8.574 1.423 1.00 0.00 C ATOM 224 SG CYS A 16 1.261 9.503 0.790 1.00 0.00 S ATOM 0 H CYS A 16 4.162 7.266 2.777 1.00 0.00 H new ATOM 0 HA CYS A 16 3.416 10.087 2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.537 8.700 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.450 7.509 1.448 1.00 0.00 H new ATOM 229 N ARG A 17 1.619 8.100 4.552 1.00 0.00 N ATOM 230 CA ARG A 17 0.429 8.061 5.453 1.00 0.00 C ATOM 231 C ARG A 17 0.721 8.841 6.740 1.00 0.00 C ATOM 232 O ARG A 17 -0.164 9.131 7.520 1.00 0.00 O ATOM 233 CB ARG A 17 0.218 6.576 5.756 1.00 0.00 C ATOM 234 CG ARG A 17 -0.876 6.414 6.814 1.00 0.00 C ATOM 235 CD ARG A 17 -2.244 6.672 6.179 1.00 0.00 C ATOM 236 NE ARG A 17 -2.761 7.889 6.863 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.422 7.777 7.983 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.716 7.606 7.963 1.00 0.00 N ATOM 239 NH2 ARG A 17 -2.789 7.833 9.124 1.00 0.00 N ATOM 0 H ARG A 17 2.264 7.316 4.652 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.454 8.514 5.002 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.062 6.046 4.846 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.148 6.132 6.110 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.843 5.409 7.236 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.708 7.110 7.636 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.157 6.830 5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.913 5.824 6.323 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.599 8.810 6.456 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.211 7.560 7.072 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.232 7.518 8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.778 7.964 9.140 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.306 7.745 9.999 1.00 0.00 H new ATOM 253 N LEU A 18 1.962 9.181 6.965 1.00 0.00 N ATOM 254 CA LEU A 18 2.324 9.936 8.199 1.00 0.00 C ATOM 255 C LEU A 18 1.737 11.357 8.183 1.00 0.00 C ATOM 256 O LEU A 18 1.256 11.828 9.194 1.00 0.00 O ATOM 257 CB LEU A 18 3.856 9.982 8.196 1.00 0.00 C ATOM 258 CG LEU A 18 4.369 10.682 9.461 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.282 12.199 9.279 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.522 10.266 10.669 1.00 0.00 C ATOM 0 H LEU A 18 2.743 8.967 6.345 1.00 0.00 H new ATOM 0 HA LEU A 18 1.924 9.459 9.094 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.257 8.970 8.144 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.209 10.511 7.311 1.00 0.00 H new ATOM 0 HG LEU A 18 5.406 10.392 9.632 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.647 12.695 10.179 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.892 12.499 8.427 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.245 12.485 9.102 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.893 10.767 11.563 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.483 10.548 10.499 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.587 9.186 10.805 1.00 0.00 H new ATOM 272 N PRO A 19 1.797 12.006 7.045 1.00 0.00 N ATOM 273 CA PRO A 19 1.264 13.385 6.941 1.00 0.00 C ATOM 274 C PRO A 19 -0.269 13.363 6.916 1.00 0.00 C ATOM 275 O PRO A 19 -0.893 12.447 7.412 1.00 0.00 O ATOM 276 CB PRO A 19 1.838 13.893 5.619 1.00 0.00 C ATOM 277 CG PRO A 19 2.101 12.667 4.809 1.00 0.00 C ATOM 278 CD PRO A 19 2.351 11.534 5.771 1.00 0.00 C ATOM 0 HA PRO A 19 1.539 14.021 7.783 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.135 14.556 5.114 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.753 14.462 5.780 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.250 12.443 4.165 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.963 12.815 4.158 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.862 10.617 5.441 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.415 11.314 5.858 1.00 0.00 H new ATOM 286 N GLY A 20 -0.878 14.370 6.354 1.00 0.00 N ATOM 287 CA GLY A 20 -2.369 14.412 6.309 1.00 0.00 C ATOM 288 C GLY A 20 -2.874 13.778 5.011 1.00 0.00 C ATOM 289 O GLY A 20 -3.647 14.369 4.284 1.00 0.00 O ATOM 0 H GLY A 20 -0.409 15.167 5.923 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.782 13.881 7.167 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.714 15.444 6.377 1.00 0.00 H new ATOM 293 N THR A 21 -2.453 12.579 4.716 1.00 0.00 N ATOM 294 CA THR A 21 -2.921 11.913 3.466 1.00 0.00 C ATOM 295 C THR A 21 -3.433 10.504 3.779 1.00 0.00 C ATOM 296 O THR A 21 -2.829 9.781 4.548 1.00 0.00 O ATOM 297 CB THR A 21 -1.691 11.848 2.561 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.059 13.120 2.531 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.117 11.454 1.145 1.00 0.00 C ATOM 0 H THR A 21 -1.807 12.032 5.285 1.00 0.00 H new ATOM 0 HA THR A 21 -3.742 12.453 2.995 1.00 0.00 H new ATOM 0 HB THR A 21 -0.994 11.105 2.948 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.269 13.079 1.952 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.239 11.408 0.501 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.601 10.478 1.169 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.815 12.195 0.755 1.00 0.00 H new ATOM 307 N PRO A 22 -4.535 10.164 3.170 1.00 0.00 N ATOM 308 CA PRO A 22 -5.142 8.828 3.382 1.00 0.00 C ATOM 309 C PRO A 22 -4.298 7.741 2.709 1.00 0.00 C ATOM 310 O PRO A 22 -3.413 8.024 1.926 1.00 0.00 O ATOM 311 CB PRO A 22 -6.512 8.949 2.718 1.00 0.00 C ATOM 312 CG PRO A 22 -6.356 10.036 1.704 1.00 0.00 C ATOM 313 CD PRO A 22 -5.312 10.983 2.234 1.00 0.00 C ATOM 0 HA PRO A 22 -5.207 8.548 4.433 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.807 8.011 2.248 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.283 9.197 3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.051 9.625 0.741 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.302 10.554 1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.686 11.377 1.433 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.766 11.839 2.734 1.00 0.00 H new ATOM 321 N GLU A 23 -4.565 6.500 3.010 1.00 0.00 N ATOM 322 CA GLU A 23 -3.778 5.394 2.392 1.00 0.00 C ATOM 323 C GLU A 23 -4.083 5.296 0.895 1.00 0.00 C ATOM 324 O GLU A 23 -3.192 5.300 0.069 1.00 0.00 O ATOM 325 CB GLU A 23 -4.239 4.129 3.116 1.00 0.00 C ATOM 326 CG GLU A 23 -3.811 4.194 4.584 1.00 0.00 C ATOM 327 CD GLU A 23 -5.000 4.632 5.441 1.00 0.00 C ATOM 328 OE1 GLU A 23 -4.865 4.625 6.654 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.026 4.965 4.871 1.00 0.00 O ATOM 0 H GLU A 23 -5.295 6.203 3.658 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.703 5.551 2.486 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.322 4.032 3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.809 3.248 2.640 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.451 3.219 4.913 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.985 4.895 4.703 1.00 0.00 H new ATOM 336 N ALA A 24 -5.337 5.206 0.542 1.00 0.00 N ATOM 337 CA ALA A 24 -5.706 5.106 -0.900 1.00 0.00 C ATOM 338 C ALA A 24 -4.845 6.053 -1.740 1.00 0.00 C ATOM 339 O ALA A 24 -4.392 5.708 -2.813 1.00 0.00 O ATOM 340 CB ALA A 24 -7.175 5.525 -0.959 1.00 0.00 C ATOM 0 H ALA A 24 -6.124 5.197 1.191 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.548 4.103 -1.296 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.525 5.479 -1.990 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.771 4.851 -0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.278 6.544 -0.586 1.00 0.00 H new ATOM 346 N LEU A 25 -4.616 7.242 -1.258 1.00 0.00 N ATOM 347 CA LEU A 25 -3.783 8.209 -2.028 1.00 0.00 C ATOM 348 C LEU A 25 -2.327 7.739 -2.065 1.00 0.00 C ATOM 349 O LEU A 25 -1.686 7.752 -3.097 1.00 0.00 O ATOM 350 CB LEU A 25 -3.902 9.522 -1.257 1.00 0.00 C ATOM 351 CG LEU A 25 -4.180 10.665 -2.232 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.355 11.499 -1.717 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.938 11.550 -2.345 1.00 0.00 C ATOM 0 H LEU A 25 -4.969 7.587 -0.365 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.110 8.309 -3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.705 9.453 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.982 9.716 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.426 10.256 -3.212 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.554 12.315 -2.412 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.240 10.868 -1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.109 11.909 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.135 12.366 -3.040 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.693 11.959 -1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.100 10.956 -2.710 1.00 0.00 H new ATOM 365 N CYS A 26 -1.803 7.321 -0.946 1.00 0.00 N ATOM 366 CA CYS A 26 -0.388 6.850 -0.914 1.00 0.00 C ATOM 367 C CYS A 26 -0.276 5.465 -1.553 1.00 0.00 C ATOM 368 O CYS A 26 0.536 5.239 -2.428 1.00 0.00 O ATOM 369 CB CYS A 26 -0.031 6.784 0.571 1.00 0.00 C ATOM 370 SG CYS A 26 -0.335 8.394 1.336 1.00 0.00 S ATOM 0 H CYS A 26 -2.293 7.285 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 26 0.280 7.509 -1.468 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.626 6.016 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.015 6.503 0.692 1.00 0.00 H new ATOM 375 N ALA A 27 -1.084 4.536 -1.123 1.00 0.00 N ATOM 376 CA ALA A 27 -1.023 3.165 -1.706 1.00 0.00 C ATOM 377 C ALA A 27 -1.052 3.233 -3.236 1.00 0.00 C ATOM 378 O ALA A 27 -0.256 2.609 -3.910 1.00 0.00 O ATOM 379 CB ALA A 27 -2.271 2.459 -1.177 1.00 0.00 C ATOM 0 H ALA A 27 -1.784 4.666 -0.393 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.107 2.641 -1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.302 1.439 -1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.242 2.436 -0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.160 2.998 -1.505 1.00 0.00 H new ATOM 385 N THR A 28 -1.965 3.983 -3.789 1.00 0.00 N ATOM 386 CA THR A 28 -2.046 4.088 -5.275 1.00 0.00 C ATOM 387 C THR A 28 -0.769 4.721 -5.834 1.00 0.00 C ATOM 388 O THR A 28 -0.312 4.377 -6.906 1.00 0.00 O ATOM 389 CB THR A 28 -3.253 4.987 -5.542 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.439 4.318 -5.136 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.332 5.308 -7.034 1.00 0.00 C ATOM 0 H THR A 28 -2.659 4.528 -3.277 1.00 0.00 H new ATOM 0 HA THR A 28 -2.149 3.114 -5.752 1.00 0.00 H new ATOM 0 HB THR A 28 -3.147 5.914 -4.979 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.712 4.644 -4.253 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.193 5.949 -7.223 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.422 5.822 -7.344 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.437 4.383 -7.600 1.00 0.00 H new ATOM 399 N TYR A 29 -0.193 5.647 -5.117 1.00 0.00 N ATOM 400 CA TYR A 29 1.054 6.304 -5.610 1.00 0.00 C ATOM 401 C TYR A 29 2.266 5.398 -5.375 1.00 0.00 C ATOM 402 O TYR A 29 3.380 5.737 -5.721 1.00 0.00 O ATOM 403 CB TYR A 29 1.175 7.587 -4.787 1.00 0.00 C ATOM 404 CG TYR A 29 1.630 8.715 -5.682 1.00 0.00 C ATOM 405 CD1 TYR A 29 0.689 9.580 -6.252 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.994 8.896 -5.940 1.00 0.00 C ATOM 407 CE1 TYR A 29 1.111 10.625 -7.084 1.00 0.00 C ATOM 408 CE2 TYR A 29 3.416 9.942 -6.770 1.00 0.00 C ATOM 409 CZ TYR A 29 2.475 10.806 -7.342 1.00 0.00 C ATOM 410 OH TYR A 29 2.891 11.837 -8.161 1.00 0.00 O ATOM 0 H TYR A 29 -0.530 5.977 -4.213 1.00 0.00 H new ATOM 0 HA TYR A 29 1.017 6.506 -6.681 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.215 7.833 -4.333 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.886 7.444 -3.973 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.363 9.442 -6.050 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.720 8.229 -5.499 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.384 11.291 -7.526 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.468 10.082 -6.969 1.00 0.00 H new ATOM 0 HH TYR A 29 3.868 11.822 -8.235 1.00 0.00 H new ATOM 420 N THR A 30 2.060 4.250 -4.791 1.00 0.00 N ATOM 421 CA THR A 30 3.204 3.326 -4.538 1.00 0.00 C ATOM 422 C THR A 30 2.967 1.986 -5.239 1.00 0.00 C ATOM 423 O THR A 30 3.894 1.275 -5.570 1.00 0.00 O ATOM 424 CB THR A 30 3.235 3.140 -3.020 1.00 0.00 C ATOM 425 OG1 THR A 30 1.908 2.991 -2.536 1.00 0.00 O ATOM 426 CG2 THR A 30 3.886 4.360 -2.370 1.00 0.00 C ATOM 0 H THR A 30 1.150 3.911 -4.478 1.00 0.00 H new ATOM 0 HA THR A 30 4.146 3.721 -4.919 1.00 0.00 H new ATOM 0 HB THR A 30 3.813 2.249 -2.773 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.513 3.875 -2.388 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.908 4.228 -1.288 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.904 4.471 -2.743 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.311 5.253 -2.614 1.00 0.00 H new ATOM 434 N GLY A 31 1.730 1.637 -5.471 1.00 0.00 N ATOM 435 CA GLY A 31 1.434 0.346 -6.151 1.00 0.00 C ATOM 436 C GLY A 31 0.733 -0.601 -5.175 1.00 0.00 C ATOM 437 O GLY A 31 0.498 -1.754 -5.475 1.00 0.00 O ATOM 0 H GLY A 31 0.912 2.192 -5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.802 0.519 -7.022 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.358 -0.106 -6.512 1.00 0.00 H new ATOM 441 N CYS A 32 0.396 -0.125 -4.007 1.00 0.00 N ATOM 442 CA CYS A 32 -0.288 -1.002 -3.017 1.00 0.00 C ATOM 443 C CYS A 32 -1.795 -1.027 -3.283 1.00 0.00 C ATOM 444 O CYS A 32 -2.398 -0.019 -3.594 1.00 0.00 O ATOM 445 CB CYS A 32 0.005 -0.372 -1.655 1.00 0.00 C ATOM 446 SG CYS A 32 1.774 -0.017 -1.520 1.00 0.00 S ATOM 0 H CYS A 32 0.565 0.832 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 32 0.061 -2.033 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.571 0.546 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.303 -1.047 -0.857 1.00 0.00 H new ATOM 451 N ILE A 33 -2.409 -2.172 -3.162 1.00 0.00 N ATOM 452 CA ILE A 33 -3.876 -2.263 -3.408 1.00 0.00 C ATOM 453 C ILE A 33 -4.610 -2.557 -2.098 1.00 0.00 C ATOM 454 O ILE A 33 -4.080 -3.194 -1.209 1.00 0.00 O ATOM 455 CB ILE A 33 -4.043 -3.423 -4.389 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.529 -4.712 -3.744 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.243 -3.136 -5.661 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.673 -5.721 -3.637 1.00 0.00 C ATOM 0 H ILE A 33 -1.958 -3.049 -2.903 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.288 -1.335 -3.804 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.097 -3.537 -4.642 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.716 -5.130 -4.338 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.124 -4.500 -2.755 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.362 -3.964 -6.360 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.607 -2.217 -6.120 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.188 -3.023 -5.410 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.307 -6.639 -3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.471 -5.302 -3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.058 -5.942 -4.633 1.00 0.00 H new ATOM 470 N ILE A 34 -5.823 -2.093 -1.967 1.00 0.00 N ATOM 471 CA ILE A 34 -6.585 -2.345 -0.710 1.00 0.00 C ATOM 472 C ILE A 34 -7.879 -3.105 -1.015 1.00 0.00 C ATOM 473 O ILE A 34 -8.748 -2.618 -1.709 1.00 0.00 O ATOM 474 CB ILE A 34 -6.894 -0.956 -0.157 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.589 -0.170 -0.013 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.563 -1.086 1.212 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.865 1.318 -0.221 1.00 0.00 C ATOM 0 H ILE A 34 -6.319 -1.551 -2.675 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.025 -2.953 -0.000 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.565 -0.433 -0.838 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.159 -0.336 0.975 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.858 -0.521 -0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.783 -0.093 1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.490 -1.650 1.112 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.893 -1.607 1.896 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.936 1.878 -0.118 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.276 1.476 -1.218 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.581 1.663 0.525 1.00 0.00 H new ATOM 489 N ILE A 35 -8.012 -4.293 -0.494 1.00 0.00 N ATOM 490 CA ILE A 35 -9.249 -5.085 -0.750 1.00 0.00 C ATOM 491 C ILE A 35 -9.927 -5.445 0.576 1.00 0.00 C ATOM 492 O ILE A 35 -9.267 -5.765 1.544 1.00 0.00 O ATOM 493 CB ILE A 35 -8.772 -6.345 -1.471 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.582 -6.941 -0.716 1.00 0.00 C ATOM 495 CG2 ILE A 35 -8.342 -5.986 -2.894 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.344 -8.376 -1.187 1.00 0.00 C ATOM 0 H ILE A 35 -7.318 -4.750 0.098 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.980 -4.533 -1.341 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.583 -7.072 -1.509 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.690 -6.338 -0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.775 -6.927 0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.002 -6.884 -3.409 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.187 -5.558 -3.432 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.530 -5.260 -2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.496 -8.800 -0.649 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.234 -8.975 -0.992 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.132 -8.378 -2.256 1.00 0.00 H new ATOM 508 N PRO A 36 -11.230 -5.375 0.570 1.00 0.00 N ATOM 509 CA PRO A 36 -12.018 -5.692 1.784 1.00 0.00 C ATOM 510 C PRO A 36 -12.063 -7.205 2.018 1.00 0.00 C ATOM 511 O PRO A 36 -12.421 -7.668 3.082 1.00 0.00 O ATOM 512 CB PRO A 36 -13.408 -5.155 1.459 1.00 0.00 C ATOM 513 CG PRO A 36 -13.488 -5.150 -0.036 1.00 0.00 C ATOM 514 CD PRO A 36 -12.082 -4.997 -0.562 1.00 0.00 C ATOM 0 HA PRO A 36 -11.597 -5.257 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.185 -5.785 1.893 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.547 -4.153 1.864 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.935 -6.075 -0.400 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.119 -4.332 -0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.907 -5.641 -1.424 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.886 -3.974 -0.883 1.00 0.00 H new ATOM 522 N GLY A 37 -11.701 -7.978 1.031 1.00 0.00 N ATOM 523 CA GLY A 37 -11.725 -9.458 1.200 1.00 0.00 C ATOM 524 C GLY A 37 -10.925 -10.113 0.075 1.00 0.00 C ATOM 525 O GLY A 37 -9.934 -9.584 -0.388 1.00 0.00 O ATOM 0 H GLY A 37 -11.390 -7.649 0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.303 -9.731 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.753 -9.819 1.187 1.00 0.00 H new ATOM 529 N ALA A 38 -11.347 -11.265 -0.368 1.00 0.00 N ATOM 530 CA ALA A 38 -10.610 -11.958 -1.462 1.00 0.00 C ATOM 531 C ALA A 38 -9.148 -12.170 -1.059 1.00 0.00 C ATOM 532 O ALA A 38 -8.305 -11.321 -1.272 1.00 0.00 O ATOM 533 CB ALA A 38 -10.707 -11.021 -2.665 1.00 0.00 C ATOM 0 H ALA A 38 -12.170 -11.756 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 38 -11.025 -12.942 -1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -10.186 -11.464 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -11.755 -10.867 -2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -10.250 -10.063 -2.418 1.00 0.00 H new ATOM 539 N THR A 39 -8.842 -13.297 -0.476 1.00 0.00 N ATOM 540 CA THR A 39 -7.437 -13.568 -0.054 1.00 0.00 C ATOM 541 C THR A 39 -6.456 -13.097 -1.132 1.00 0.00 C ATOM 542 O THR A 39 -6.734 -13.166 -2.313 1.00 0.00 O ATOM 543 CB THR A 39 -7.361 -15.086 0.115 1.00 0.00 C ATOM 544 OG1 THR A 39 -5.999 -15.485 0.194 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.026 -15.768 -1.081 1.00 0.00 C ATOM 0 H THR A 39 -9.506 -14.044 -0.273 1.00 0.00 H new ATOM 0 HA THR A 39 -7.174 -13.041 0.863 1.00 0.00 H new ATOM 0 HB THR A 39 -7.878 -15.376 1.029 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.949 -16.458 0.304 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.971 -16.850 -0.960 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.070 -15.462 -1.140 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.511 -15.479 -1.997 1.00 0.00 H new ATOM 553 N CYS A 40 -5.307 -12.619 -0.735 1.00 0.00 N ATOM 554 CA CYS A 40 -4.309 -12.145 -1.738 1.00 0.00 C ATOM 555 C CYS A 40 -3.522 -13.334 -2.298 1.00 0.00 C ATOM 556 O CYS A 40 -3.468 -14.384 -1.690 1.00 0.00 O ATOM 557 CB CYS A 40 -3.384 -11.205 -0.964 1.00 0.00 C ATOM 558 SG CYS A 40 -3.644 -9.503 -1.525 1.00 0.00 S ATOM 0 H CYS A 40 -5.016 -12.536 0.239 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.778 -11.645 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.583 -11.281 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.344 -11.494 -1.116 1.00 0.00 H new ATOM 563 N PRO A 41 -2.937 -13.127 -3.447 1.00 0.00 N ATOM 564 CA PRO A 41 -2.144 -14.191 -4.104 1.00 0.00 C ATOM 565 C PRO A 41 -0.719 -14.257 -3.538 1.00 0.00 C ATOM 566 O PRO A 41 0.200 -14.691 -4.205 1.00 0.00 O ATOM 567 CB PRO A 41 -2.124 -13.763 -5.565 1.00 0.00 C ATOM 568 CG PRO A 41 -2.329 -12.277 -5.557 1.00 0.00 C ATOM 569 CD PRO A 41 -2.964 -11.896 -4.238 1.00 0.00 C ATOM 0 HA PRO A 41 -2.566 -15.184 -3.951 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.177 -14.025 -6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.910 -14.263 -6.130 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.377 -11.761 -5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.968 -11.977 -6.388 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.409 -11.097 -3.747 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.984 -11.537 -4.378 1.00 0.00 H new ATOM 577 N GLY A 42 -0.528 -13.840 -2.319 1.00 0.00 N ATOM 578 CA GLY A 42 0.836 -13.887 -1.716 1.00 0.00 C ATOM 579 C GLY A 42 1.770 -12.931 -2.461 1.00 0.00 C ATOM 580 O GLY A 42 2.231 -11.947 -1.916 1.00 0.00 O ATOM 0 H GLY A 42 -1.258 -13.468 -1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.786 -13.613 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.229 -14.903 -1.763 1.00 0.00 H new ATOM 584 N ASP A 43 2.056 -13.212 -3.703 1.00 0.00 N ATOM 585 CA ASP A 43 2.965 -12.323 -4.483 1.00 0.00 C ATOM 586 C ASP A 43 2.545 -10.857 -4.328 1.00 0.00 C ATOM 587 O ASP A 43 3.367 -9.963 -4.350 1.00 0.00 O ATOM 588 CB ASP A 43 2.806 -12.778 -5.933 1.00 0.00 C ATOM 589 CG ASP A 43 1.354 -12.581 -6.369 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.479 -12.749 -5.537 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.143 -12.267 -7.529 1.00 0.00 O ATOM 0 H ASP A 43 1.699 -14.020 -4.213 1.00 0.00 H new ATOM 0 HA ASP A 43 3.999 -12.389 -4.143 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.472 -12.208 -6.580 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.088 -13.827 -6.030 1.00 0.00 H new ATOM 596 N TYR A 44 1.275 -10.605 -4.175 1.00 0.00 N ATOM 597 CA TYR A 44 0.810 -9.197 -4.022 1.00 0.00 C ATOM 598 C TYR A 44 0.997 -8.730 -2.574 1.00 0.00 C ATOM 599 O TYR A 44 1.237 -7.568 -2.314 1.00 0.00 O ATOM 600 CB TYR A 44 -0.674 -9.223 -4.390 1.00 0.00 C ATOM 601 CG TYR A 44 -0.937 -8.215 -5.484 1.00 0.00 C ATOM 602 CD1 TYR A 44 -1.941 -7.252 -5.322 1.00 0.00 C ATOM 603 CD2 TYR A 44 -0.176 -8.244 -6.658 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.183 -6.317 -6.336 1.00 0.00 C ATOM 605 CE2 TYR A 44 -0.419 -7.309 -7.671 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.422 -6.346 -7.510 1.00 0.00 C ATOM 607 OH TYR A 44 -1.659 -5.424 -8.510 1.00 0.00 O ATOM 0 H TYR A 44 0.540 -11.311 -4.149 1.00 0.00 H new ATOM 0 HA TYR A 44 1.372 -8.508 -4.652 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.960 -10.221 -4.723 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.281 -8.993 -3.515 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.528 -7.231 -4.416 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.598 -8.987 -6.782 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.957 -5.574 -6.212 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.168 -7.331 -8.577 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.042 -5.584 -9.255 1.00 0.00 H new ATOM 617 N ALA A 45 0.892 -9.628 -1.633 1.00 0.00 N ATOM 618 CA ALA A 45 1.068 -9.233 -0.206 1.00 0.00 C ATOM 619 C ALA A 45 2.539 -8.916 0.073 1.00 0.00 C ATOM 620 O ALA A 45 3.303 -9.771 0.475 1.00 0.00 O ATOM 621 CB ALA A 45 0.619 -10.451 0.601 1.00 0.00 C ATOM 0 H ALA A 45 0.692 -10.616 -1.790 1.00 0.00 H new ATOM 0 HA ALA A 45 0.495 -8.342 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.719 -10.239 1.666 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.423 -10.675 0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.240 -11.308 0.342 1.00 0.00 H new ATOM 627 N ASN A 46 2.942 -7.692 -0.139 1.00 0.00 N ATOM 628 CA ASN A 46 4.365 -7.322 0.112 1.00 0.00 C ATOM 629 C ASN A 46 4.498 -5.806 0.279 1.00 0.00 C ATOM 630 O ASN A 46 5.604 -5.351 0.517 1.00 0.00 O ATOM 631 CB ASN A 46 5.119 -7.792 -1.132 1.00 0.00 C ATOM 632 CG ASN A 46 5.558 -9.245 -0.945 1.00 0.00 C ATOM 633 OD1 ASN A 46 5.160 -10.114 -1.695 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.366 -9.548 0.034 1.00 0.00 N ATOM 635 OXT ASN A 46 3.490 -5.127 0.166 1.00 0.00 O ATOM 0 H ASN A 46 2.349 -6.933 -0.475 1.00 0.00 H new ATOM 0 HA ASN A 46 4.755 -7.776 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.481 -7.704 -2.011 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.989 -7.158 -1.304 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.663 -10.514 0.169 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.700 -8.819 0.664 1.00 0.00 H new TER 642 ASN A 46