USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 ASN : amide:sc= 0.0781 K(o=0.28,f=-0.29) USER MOD Set 1.2: A 17 THR OG1 : rot -167:sc= 0.198 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 178:sc= 0 (180deg=-0.00474) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.2!) USER MOD Single : A 7 THR OG1 : rot 93:sc= -0.371! USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 86:sc= -0.972! USER MOD Single : A 36 THR OG1 : rot 170:sc= -1.64! USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 2.055 0.146 -9.850 1.00 0.00 N ATOM 2 CA GLN A 1 0.862 1.031 -9.967 1.00 0.00 C ATOM 3 C GLN A 1 -0.281 0.459 -9.126 1.00 0.00 C ATOM 4 O GLN A 1 -1.407 0.370 -9.572 1.00 0.00 O ATOM 5 CB GLN A 1 0.429 1.108 -11.433 1.00 0.00 C ATOM 6 CG GLN A 1 -0.012 2.536 -11.760 1.00 0.00 C ATOM 7 CD GLN A 1 -0.356 2.637 -13.247 1.00 0.00 C ATOM 8 OE1 GLN A 1 0.453 3.071 -14.042 1.00 0.00 O ATOM 9 NE2 GLN A 1 -1.533 2.252 -13.659 1.00 0.00 N ATOM 0 H1 GLN A 1 2.821 0.516 -10.448 1.00 0.00 H new ATOM 0 H2 GLN A 1 2.371 0.119 -8.860 1.00 0.00 H new ATOM 0 H3 GLN A 1 1.806 -0.815 -10.161 1.00 0.00 H new ATOM 0 HA GLN A 1 1.112 2.030 -9.608 1.00 0.00 H new ATOM 0 HB2 GLN A 1 1.253 0.813 -12.083 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -0.389 0.412 -11.619 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -0.878 2.807 -11.156 1.00 0.00 H new ATOM 0 HG3 GLN A 1 0.783 3.239 -11.511 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -2.213 1.887 -12.992 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -1.773 2.316 -14.648 1.00 0.00 H new ATOM 20 N MET A 2 0.001 0.071 -7.912 1.00 0.00 N ATOM 21 CA MET A 2 -1.069 -0.496 -7.043 1.00 0.00 C ATOM 22 C MET A 2 -0.919 0.055 -5.623 1.00 0.00 C ATOM 23 O MET A 2 0.176 0.227 -5.126 1.00 0.00 O ATOM 24 CB MET A 2 -0.946 -2.022 -7.013 1.00 0.00 C ATOM 25 CG MET A 2 -0.450 -2.524 -8.370 1.00 0.00 C ATOM 26 SD MET A 2 -1.764 -2.338 -9.602 1.00 0.00 S ATOM 27 CE MET A 2 -1.550 -3.943 -10.408 1.00 0.00 C ATOM 0 H MET A 2 0.926 0.122 -7.485 1.00 0.00 H new ATOM 0 HA MET A 2 -2.045 -0.217 -7.440 1.00 0.00 H new ATOM 0 HB2 MET A 2 -0.255 -2.326 -6.227 1.00 0.00 H new ATOM 0 HB3 MET A 2 -1.912 -2.470 -6.779 1.00 0.00 H new ATOM 0 HG2 MET A 2 0.432 -1.962 -8.677 1.00 0.00 H new ATOM 0 HG3 MET A 2 -0.152 -3.570 -8.296 1.00 0.00 H new ATOM 0 HE1 MET A 2 -2.274 -4.044 -11.217 1.00 0.00 H new ATOM 0 HE2 MET A 2 -0.541 -4.015 -10.814 1.00 0.00 H new ATOM 0 HE3 MET A 2 -1.706 -4.739 -9.680 1.00 0.00 H new ATOM 37 N PHE A 3 -2.012 0.328 -4.964 1.00 0.00 N ATOM 38 CA PHE A 3 -1.931 0.864 -3.573 1.00 0.00 C ATOM 39 C PHE A 3 -2.200 -0.275 -2.586 1.00 0.00 C ATOM 40 O PHE A 3 -3.331 -0.553 -2.241 1.00 0.00 O ATOM 41 CB PHE A 3 -2.976 1.972 -3.358 1.00 0.00 C ATOM 42 CG PHE A 3 -3.815 2.163 -4.601 1.00 0.00 C ATOM 43 CD1 PHE A 3 -3.398 3.053 -5.599 1.00 0.00 C ATOM 44 CD2 PHE A 3 -5.010 1.450 -4.755 1.00 0.00 C ATOM 45 CE1 PHE A 3 -4.175 3.229 -6.750 1.00 0.00 C ATOM 46 CE2 PHE A 3 -5.788 1.626 -5.906 1.00 0.00 C ATOM 47 CZ PHE A 3 -5.370 2.515 -6.904 1.00 0.00 C ATOM 0 H PHE A 3 -2.957 0.204 -5.327 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.937 1.282 -3.412 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.618 1.715 -2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.476 2.906 -3.104 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.477 3.604 -5.480 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.332 0.764 -3.986 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.853 3.915 -7.519 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.710 1.076 -6.024 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.969 2.650 -7.792 1.00 0.00 H new ATOM 57 N CYS A 4 -1.174 -0.945 -2.134 1.00 0.00 N ATOM 58 CA CYS A 4 -1.380 -2.068 -1.181 1.00 0.00 C ATOM 59 C CYS A 4 -1.859 -3.306 -1.954 1.00 0.00 C ATOM 60 O CYS A 4 -2.519 -4.175 -1.421 1.00 0.00 O ATOM 61 CB CYS A 4 -2.408 -1.667 -0.113 1.00 0.00 C ATOM 62 SG CYS A 4 -1.888 -2.332 1.482 1.00 0.00 S ATOM 0 H CYS A 4 -0.203 -0.761 -2.385 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.440 -2.302 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.491 -0.582 -0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.394 -2.050 -0.377 1.00 0.00 H new ATOM 67 N ASN A 5 -1.509 -3.397 -3.210 1.00 0.00 N ATOM 68 CA ASN A 5 -1.907 -4.585 -4.029 1.00 0.00 C ATOM 69 C ASN A 5 -3.413 -4.594 -4.332 1.00 0.00 C ATOM 70 O ASN A 5 -3.880 -5.413 -5.097 1.00 0.00 O ATOM 71 CB ASN A 5 -1.544 -5.862 -3.269 1.00 0.00 C ATOM 72 CG ASN A 5 -0.435 -6.601 -4.019 1.00 0.00 C ATOM 73 OD1 ASN A 5 0.602 -6.898 -3.459 1.00 0.00 O ATOM 74 ND2 ASN A 5 -0.611 -6.914 -5.274 1.00 0.00 N ATOM 0 H ASN A 5 -0.961 -2.696 -3.709 1.00 0.00 H new ATOM 0 HA ASN A 5 -1.373 -4.532 -4.977 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.214 -5.616 -2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.421 -6.502 -3.171 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.122 -7.408 -5.784 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.481 -6.665 -5.745 1.00 0.00 H new ATOM 81 N GLN A 6 -4.178 -3.708 -3.754 1.00 0.00 N ATOM 82 CA GLN A 6 -5.645 -3.702 -4.033 1.00 0.00 C ATOM 83 C GLN A 6 -6.342 -2.771 -3.045 1.00 0.00 C ATOM 84 O GLN A 6 -7.017 -3.214 -2.140 1.00 0.00 O ATOM 85 CB GLN A 6 -6.212 -5.117 -3.867 1.00 0.00 C ATOM 86 CG GLN A 6 -7.741 -5.058 -3.871 1.00 0.00 C ATOM 87 CD GLN A 6 -8.303 -6.355 -4.458 1.00 0.00 C ATOM 88 OE1 GLN A 6 -7.571 -7.293 -4.702 1.00 0.00 O ATOM 89 NE2 GLN A 6 -9.583 -6.446 -4.695 1.00 0.00 N ATOM 0 H GLN A 6 -3.854 -2.991 -3.104 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.814 -3.359 -5.054 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.860 -5.758 -4.675 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.857 -5.555 -2.934 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.112 -4.915 -2.856 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.081 -4.204 -4.458 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.197 -5.658 -4.490 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.970 -7.305 -5.085 1.00 0.00 H new ATOM 98 N THR A 7 -6.184 -1.488 -3.210 1.00 0.00 N ATOM 99 CA THR A 7 -6.832 -0.525 -2.275 1.00 0.00 C ATOM 100 C THR A 7 -6.127 -0.597 -0.917 1.00 0.00 C ATOM 101 O THR A 7 -5.278 0.213 -0.611 1.00 0.00 O ATOM 102 CB THR A 7 -8.319 -0.864 -2.111 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.704 -1.824 -3.086 1.00 0.00 O ATOM 104 CG2 THR A 7 -9.152 0.406 -2.291 1.00 0.00 C ATOM 0 H THR A 7 -5.632 -1.062 -3.955 1.00 0.00 H new ATOM 0 HA THR A 7 -6.750 0.484 -2.679 1.00 0.00 H new ATOM 0 HB THR A 7 -8.487 -1.275 -1.116 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.623 -2.725 -2.708 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.209 0.167 -2.175 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.861 1.141 -1.541 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.980 0.816 -3.286 1.00 0.00 H new ATOM 112 N ALA A 8 -6.461 -1.562 -0.103 1.00 0.00 N ATOM 113 CA ALA A 8 -5.799 -1.676 1.226 1.00 0.00 C ATOM 114 C ALA A 8 -5.263 -3.101 1.412 1.00 0.00 C ATOM 115 O ALA A 8 -5.630 -4.012 0.697 1.00 0.00 O ATOM 116 CB ALA A 8 -6.810 -1.350 2.326 1.00 0.00 C ATOM 0 H ALA A 8 -7.163 -2.275 -0.302 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.968 -0.973 1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.327 -1.433 3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.181 -0.334 2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.644 -2.050 2.273 1.00 0.00 H new ATOM 122 N CYS A 9 -4.385 -3.293 2.361 1.00 0.00 N ATOM 123 CA CYS A 9 -3.805 -4.649 2.595 1.00 0.00 C ATOM 124 C CYS A 9 -2.878 -4.579 3.839 1.00 0.00 C ATOM 125 O CYS A 9 -3.335 -4.164 4.881 1.00 0.00 O ATOM 126 CB CYS A 9 -3.093 -5.109 1.300 1.00 0.00 C ATOM 127 SG CYS A 9 -1.507 -4.268 1.074 1.00 0.00 S ATOM 0 H CYS A 9 -4.043 -2.565 2.988 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.567 -5.397 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.932 -6.186 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.735 -4.912 0.442 1.00 0.00 H new ATOM 132 N PRO A 10 -1.625 -4.980 3.733 1.00 0.00 N ATOM 133 CA PRO A 10 -0.797 -4.866 4.959 1.00 0.00 C ATOM 134 C PRO A 10 0.621 -4.396 4.629 1.00 0.00 C ATOM 135 O PRO A 10 1.498 -4.383 5.469 1.00 0.00 O ATOM 136 CB PRO A 10 -0.754 -6.264 5.570 1.00 0.00 C ATOM 137 CG PRO A 10 -1.356 -7.224 4.533 1.00 0.00 C ATOM 138 CD PRO A 10 -1.781 -6.395 3.330 1.00 0.00 C ATOM 0 HA PRO A 10 -1.221 -4.133 5.645 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.270 -6.549 5.811 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.321 -6.296 6.501 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.625 -7.978 4.240 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.210 -7.755 4.953 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.164 -6.623 2.461 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.813 -6.610 3.053 1.00 0.00 H new ATOM 146 N ALA A 11 0.835 -4.000 3.423 1.00 0.00 N ATOM 147 CA ALA A 11 2.180 -3.507 3.008 1.00 0.00 C ATOM 148 C ALA A 11 3.249 -4.527 3.406 1.00 0.00 C ATOM 149 O ALA A 11 3.886 -4.401 4.433 1.00 0.00 O ATOM 150 CB ALA A 11 2.465 -2.174 3.704 1.00 0.00 C ATOM 0 H ALA A 11 0.130 -3.992 2.686 1.00 0.00 H new ATOM 0 HA ALA A 11 2.199 -3.370 1.927 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.447 -1.810 3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.705 -1.446 3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.445 -2.316 4.785 1.00 0.00 H new ATOM 156 N ASP A 12 3.457 -5.537 2.604 1.00 0.00 N ATOM 157 CA ASP A 12 4.490 -6.555 2.950 1.00 0.00 C ATOM 158 C ASP A 12 5.627 -6.510 1.930 1.00 0.00 C ATOM 159 O ASP A 12 6.502 -7.352 1.929 1.00 0.00 O ATOM 160 CB ASP A 12 3.855 -7.948 2.954 1.00 0.00 C ATOM 161 CG ASP A 12 4.693 -8.893 3.818 1.00 0.00 C ATOM 162 OD1 ASP A 12 5.877 -8.639 3.962 1.00 0.00 O ATOM 163 OD2 ASP A 12 4.135 -9.855 4.321 1.00 0.00 O ATOM 0 H ASP A 12 2.959 -5.700 1.729 1.00 0.00 H new ATOM 0 HA ASP A 12 4.891 -6.337 3.940 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.837 -7.893 3.340 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.790 -8.332 1.936 1.00 0.00 H new ATOM 168 N CYS A 13 5.616 -5.519 1.079 1.00 0.00 N ATOM 169 CA CYS A 13 6.686 -5.367 0.040 1.00 0.00 C ATOM 170 C CYS A 13 7.236 -6.738 -0.368 1.00 0.00 C ATOM 171 O CYS A 13 8.133 -7.266 0.259 1.00 0.00 O ATOM 172 CB CYS A 13 7.836 -4.509 0.588 1.00 0.00 C ATOM 173 SG CYS A 13 7.222 -3.372 1.862 1.00 0.00 S ATOM 0 H CYS A 13 4.899 -4.794 1.057 1.00 0.00 H new ATOM 0 HA CYS A 13 6.248 -4.881 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.610 -5.152 1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.295 -3.944 -0.223 1.00 0.00 H new ATOM 178 N ASP A 14 6.709 -7.320 -1.411 1.00 0.00 N ATOM 179 CA ASP A 14 7.210 -8.656 -1.847 1.00 0.00 C ATOM 180 C ASP A 14 8.111 -8.489 -3.073 1.00 0.00 C ATOM 181 O ASP A 14 7.987 -7.532 -3.810 1.00 0.00 O ATOM 182 CB ASP A 14 6.024 -9.559 -2.199 1.00 0.00 C ATOM 183 CG ASP A 14 6.089 -10.843 -1.368 1.00 0.00 C ATOM 184 OD1 ASP A 14 7.054 -11.010 -0.641 1.00 0.00 O ATOM 185 OD2 ASP A 14 5.170 -11.639 -1.473 1.00 0.00 O ATOM 0 H ASP A 14 5.956 -6.931 -1.978 1.00 0.00 H new ATOM 0 HA ASP A 14 7.781 -9.111 -1.038 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.087 -9.037 -2.006 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.041 -9.801 -3.262 1.00 0.00 H new ATOM 190 N PRO A 15 8.996 -9.435 -3.247 1.00 0.00 N ATOM 191 CA PRO A 15 9.916 -9.361 -4.404 1.00 0.00 C ATOM 192 C PRO A 15 9.123 -9.256 -5.711 1.00 0.00 C ATOM 193 O PRO A 15 9.455 -8.482 -6.587 1.00 0.00 O ATOM 194 CB PRO A 15 10.726 -10.662 -4.373 1.00 0.00 C ATOM 195 CG PRO A 15 10.247 -11.482 -3.156 1.00 0.00 C ATOM 196 CD PRO A 15 9.148 -10.673 -2.453 1.00 0.00 C ATOM 0 HA PRO A 15 10.561 -8.484 -4.350 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.581 -11.225 -5.295 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.792 -10.448 -4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.864 -12.451 -3.475 1.00 0.00 H new ATOM 0 HG3 PRO A 15 11.076 -11.675 -2.474 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.213 -11.232 -2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 15 9.426 -10.447 -1.423 1.00 0.00 H new ATOM 204 N ASN A 16 8.079 -10.027 -5.851 1.00 0.00 N ATOM 205 CA ASN A 16 7.273 -9.966 -7.104 1.00 0.00 C ATOM 206 C ASN A 16 6.154 -8.938 -6.941 1.00 0.00 C ATOM 207 O ASN A 16 5.066 -9.109 -7.454 1.00 0.00 O ATOM 208 CB ASN A 16 6.659 -11.338 -7.392 1.00 0.00 C ATOM 209 CG ASN A 16 7.771 -12.377 -7.531 1.00 0.00 C ATOM 210 OD1 ASN A 16 8.873 -12.055 -8.151 1.00 0.00 O flip ATOM 211 ND2 ASN A 16 7.636 -13.494 -7.072 1.00 0.00 N flip ATOM 0 H ASN A 16 7.750 -10.695 -5.154 1.00 0.00 H new ATOM 0 HA ASN A 16 7.920 -9.677 -7.932 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.981 -11.621 -6.586 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.068 -11.298 -8.307 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.774 -13.746 -6.587 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.384 -14.180 -7.171 1.00 0.00 H new ATOM 218 N THR A 17 6.408 -7.874 -6.231 1.00 0.00 N ATOM 219 CA THR A 17 5.350 -6.843 -6.040 1.00 0.00 C ATOM 220 C THR A 17 5.862 -5.744 -5.106 1.00 0.00 C ATOM 221 O THR A 17 5.549 -5.720 -3.933 1.00 0.00 O ATOM 222 CB THR A 17 4.114 -7.496 -5.419 1.00 0.00 C ATOM 223 OG1 THR A 17 3.109 -6.512 -5.219 1.00 0.00 O ATOM 224 CG2 THR A 17 4.495 -8.123 -4.077 1.00 0.00 C ATOM 0 H THR A 17 7.299 -7.674 -5.776 1.00 0.00 H new ATOM 0 HA THR A 17 5.093 -6.407 -7.005 1.00 0.00 H new ATOM 0 HB THR A 17 3.733 -8.269 -6.086 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.409 -6.873 -4.637 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.617 -8.590 -3.631 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.266 -8.877 -4.234 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.874 -7.350 -3.409 1.00 0.00 H new ATOM 232 N GLN A 18 6.640 -4.830 -5.616 1.00 0.00 N ATOM 233 CA GLN A 18 7.159 -3.733 -4.751 1.00 0.00 C ATOM 234 C GLN A 18 6.058 -2.690 -4.544 1.00 0.00 C ATOM 235 O GLN A 18 6.260 -1.682 -3.895 1.00 0.00 O ATOM 236 CB GLN A 18 8.363 -3.072 -5.427 1.00 0.00 C ATOM 237 CG GLN A 18 9.211 -2.355 -4.373 1.00 0.00 C ATOM 238 CD GLN A 18 10.683 -2.727 -4.560 1.00 0.00 C ATOM 239 OE1 GLN A 18 11.137 -3.731 -4.048 1.00 0.00 O ATOM 240 NE2 GLN A 18 11.453 -1.955 -5.278 1.00 0.00 N ATOM 0 H GLN A 18 6.938 -4.795 -6.591 1.00 0.00 H new ATOM 0 HA GLN A 18 7.464 -4.142 -3.788 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.962 -3.823 -5.942 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.025 -2.362 -6.182 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.084 -1.276 -4.462 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.879 -2.634 -3.373 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.072 -1.112 -5.708 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.436 -2.195 -5.409 1.00 0.00 H new ATOM 249 N ALA A 19 4.894 -2.921 -5.092 1.00 0.00 N ATOM 250 CA ALA A 19 3.786 -1.939 -4.927 1.00 0.00 C ATOM 251 C ALA A 19 3.436 -1.804 -3.443 1.00 0.00 C ATOM 252 O ALA A 19 3.305 -0.713 -2.926 1.00 0.00 O ATOM 253 CB ALA A 19 2.557 -2.421 -5.701 1.00 0.00 C ATOM 0 H ALA A 19 4.664 -3.746 -5.646 1.00 0.00 H new ATOM 0 HA ALA A 19 4.101 -0.970 -5.313 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.746 -1.703 -5.580 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.806 -2.513 -6.758 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.242 -3.391 -5.317 1.00 0.00 H new ATOM 259 N SER A 20 3.283 -2.902 -2.751 1.00 0.00 N ATOM 260 CA SER A 20 2.944 -2.823 -1.301 1.00 0.00 C ATOM 261 C SER A 20 3.829 -1.765 -0.639 1.00 0.00 C ATOM 262 O SER A 20 4.808 -1.330 -1.211 1.00 0.00 O ATOM 263 CB SER A 20 3.184 -4.181 -0.639 1.00 0.00 C ATOM 264 OG SER A 20 2.288 -5.138 -1.190 1.00 0.00 O ATOM 0 H SER A 20 3.378 -3.846 -3.126 1.00 0.00 H new ATOM 0 HA SER A 20 1.895 -2.551 -1.184 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.215 -4.498 -0.797 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.035 -4.105 0.438 1.00 0.00 H new ATOM 0 HG SER A 20 2.441 -6.010 -0.769 1.00 0.00 H new ATOM 270 N CYS A 21 3.478 -1.343 0.553 1.00 0.00 N ATOM 271 CA CYS A 21 4.273 -0.292 1.264 1.00 0.00 C ATOM 272 C CYS A 21 4.746 0.757 0.256 1.00 0.00 C ATOM 273 O CYS A 21 4.236 0.828 -0.844 1.00 0.00 O ATOM 274 CB CYS A 21 5.466 -0.910 1.998 1.00 0.00 C ATOM 275 SG CYS A 21 6.540 -1.778 0.826 1.00 0.00 S ATOM 0 H CYS A 21 2.667 -1.686 1.068 1.00 0.00 H new ATOM 0 HA CYS A 21 3.638 0.186 2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.030 -0.131 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.113 -1.603 2.761 1.00 0.00 H new ATOM 280 N GLU A 22 5.685 1.604 0.623 1.00 0.00 N ATOM 281 CA GLU A 22 6.139 2.672 -0.331 1.00 0.00 C ATOM 282 C GLU A 22 4.894 3.227 -1.021 1.00 0.00 C ATOM 283 O GLU A 22 4.923 3.644 -2.161 1.00 0.00 O ATOM 284 CB GLU A 22 7.093 2.088 -1.381 1.00 0.00 C ATOM 285 CG GLU A 22 7.575 0.705 -0.937 1.00 0.00 C ATOM 286 CD GLU A 22 8.962 0.433 -1.522 1.00 0.00 C ATOM 287 OE1 GLU A 22 9.081 0.434 -2.737 1.00 0.00 O ATOM 288 OE2 GLU A 22 9.882 0.228 -0.747 1.00 0.00 O ATOM 0 H GLU A 22 6.151 1.602 1.530 1.00 0.00 H new ATOM 0 HA GLU A 22 6.672 3.455 0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.587 2.014 -2.344 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.946 2.753 -1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.612 0.654 0.151 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.873 -0.060 -1.269 1.00 0.00 H new ATOM 295 N CYS A 23 3.801 3.176 -0.302 1.00 0.00 N ATOM 296 CA CYS A 23 2.467 3.625 -0.798 1.00 0.00 C ATOM 297 C CYS A 23 2.541 4.321 -2.167 1.00 0.00 C ATOM 298 O CYS A 23 2.933 5.467 -2.237 1.00 0.00 O ATOM 299 CB CYS A 23 1.862 4.582 0.229 1.00 0.00 C ATOM 300 SG CYS A 23 0.710 3.696 1.324 1.00 0.00 S ATOM 0 H CYS A 23 3.782 2.824 0.655 1.00 0.00 H new ATOM 0 HA CYS A 23 1.845 2.739 -0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.655 5.040 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.339 5.390 -0.282 1.00 0.00 H new ATOM 305 N PRO A 24 2.133 3.591 -3.206 1.00 0.00 N ATOM 306 CA PRO A 24 2.149 4.162 -4.584 1.00 0.00 C ATOM 307 C PRO A 24 3.071 5.371 -4.721 1.00 0.00 C ATOM 308 O PRO A 24 4.137 5.430 -4.139 1.00 0.00 O ATOM 309 CB PRO A 24 0.686 4.540 -4.829 1.00 0.00 C ATOM 310 CG PRO A 24 -0.136 3.534 -4.017 1.00 0.00 C ATOM 311 CD PRO A 24 0.775 3.062 -2.874 1.00 0.00 C ATOM 0 HA PRO A 24 2.541 3.453 -5.313 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.485 5.562 -4.507 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.438 4.485 -5.889 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.043 3.997 -3.627 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.448 2.695 -4.638 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.429 3.443 -1.913 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.784 1.974 -2.802 1.00 0.00 H new ATOM 319 N GLU A 25 2.676 6.332 -5.502 1.00 0.00 N ATOM 320 CA GLU A 25 3.529 7.530 -5.674 1.00 0.00 C ATOM 321 C GLU A 25 2.899 8.676 -4.905 1.00 0.00 C ATOM 322 O GLU A 25 2.596 9.722 -5.443 1.00 0.00 O ATOM 323 CB GLU A 25 3.637 7.890 -7.154 1.00 0.00 C ATOM 324 CG GLU A 25 2.319 7.570 -7.859 1.00 0.00 C ATOM 325 CD GLU A 25 2.331 8.177 -9.263 1.00 0.00 C ATOM 326 OE1 GLU A 25 3.301 7.962 -9.972 1.00 0.00 O ATOM 327 OE2 GLU A 25 1.371 8.847 -9.606 1.00 0.00 O ATOM 0 H GLU A 25 1.801 6.338 -6.027 1.00 0.00 H new ATOM 0 HA GLU A 25 4.532 7.332 -5.297 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.872 8.949 -7.265 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.452 7.333 -7.615 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.179 6.491 -7.919 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.482 7.969 -7.286 1.00 0.00 H new ATOM 334 N GLY A 26 2.692 8.469 -3.644 1.00 0.00 N ATOM 335 CA GLY A 26 2.071 9.519 -2.807 1.00 0.00 C ATOM 336 C GLY A 26 0.897 8.917 -2.039 1.00 0.00 C ATOM 337 O GLY A 26 0.232 9.598 -1.284 1.00 0.00 O ATOM 0 H GLY A 26 2.929 7.608 -3.151 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.804 9.929 -2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.728 10.344 -3.432 1.00 0.00 H new ATOM 341 N TYR A 27 0.626 7.645 -2.213 1.00 0.00 N ATOM 342 CA TYR A 27 -0.520 7.058 -1.458 1.00 0.00 C ATOM 343 C TYR A 27 -0.317 7.372 0.025 1.00 0.00 C ATOM 344 O TYR A 27 -1.251 7.421 0.795 1.00 0.00 O ATOM 345 CB TYR A 27 -0.607 5.542 -1.642 1.00 0.00 C ATOM 346 CG TYR A 27 -2.036 5.170 -1.971 1.00 0.00 C ATOM 347 CD1 TYR A 27 -2.629 5.648 -3.145 1.00 0.00 C ATOM 348 CD2 TYR A 27 -2.768 4.346 -1.104 1.00 0.00 C ATOM 349 CE1 TYR A 27 -3.950 5.304 -3.455 1.00 0.00 C ATOM 350 CE2 TYR A 27 -4.090 4.003 -1.415 1.00 0.00 C ATOM 351 CZ TYR A 27 -4.681 4.482 -2.590 1.00 0.00 C ATOM 352 OH TYR A 27 -5.983 4.145 -2.896 1.00 0.00 O ATOM 0 H TYR A 27 1.133 7.006 -2.826 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.447 7.489 -1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.060 5.220 -2.442 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.284 5.033 -0.734 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.066 6.283 -3.813 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.313 3.976 -0.197 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.405 5.673 -4.362 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.654 3.368 -0.748 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.989 3.355 -3.477 1.00 0.00 H new ATOM 362 N ILE A 28 0.920 7.587 0.407 1.00 0.00 N ATOM 363 CA ILE A 28 1.267 7.911 1.827 1.00 0.00 C ATOM 364 C ILE A 28 0.666 6.880 2.792 1.00 0.00 C ATOM 365 O ILE A 28 -0.525 6.645 2.814 1.00 0.00 O ATOM 366 CB ILE A 28 0.791 9.335 2.175 1.00 0.00 C ATOM 367 CG1 ILE A 28 1.750 9.939 3.204 1.00 0.00 C ATOM 368 CG2 ILE A 28 -0.630 9.325 2.758 1.00 0.00 C ATOM 369 CD1 ILE A 28 2.422 11.180 2.614 1.00 0.00 C ATOM 0 H ILE A 28 1.722 7.550 -0.222 1.00 0.00 H new ATOM 0 HA ILE A 28 2.351 7.869 1.936 1.00 0.00 H new ATOM 0 HB ILE A 28 0.780 9.928 1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.206 10.204 4.111 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.504 9.205 3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.934 10.345 2.992 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.319 8.899 2.029 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -0.646 8.724 3.667 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.104 11.608 3.348 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.980 10.901 1.720 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.662 11.916 2.353 1.00 0.00 H new ATOM 381 N LEU A 29 1.489 6.270 3.603 1.00 0.00 N ATOM 382 CA LEU A 29 0.969 5.269 4.572 1.00 0.00 C ATOM 383 C LEU A 29 -0.003 5.959 5.523 1.00 0.00 C ATOM 384 O LEU A 29 -0.439 7.068 5.286 1.00 0.00 O ATOM 385 CB LEU A 29 2.130 4.668 5.374 1.00 0.00 C ATOM 386 CG LEU A 29 2.524 3.329 4.754 1.00 0.00 C ATOM 387 CD1 LEU A 29 3.715 2.729 5.499 1.00 0.00 C ATOM 388 CD2 LEU A 29 1.356 2.355 4.838 1.00 0.00 C ATOM 0 H LEU A 29 2.497 6.423 3.634 1.00 0.00 H new ATOM 0 HA LEU A 29 0.458 4.471 4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.981 5.349 5.371 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.836 4.529 6.414 1.00 0.00 H new ATOM 0 HG LEU A 29 2.793 3.500 3.712 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.984 1.775 5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.563 3.411 5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.449 2.572 6.544 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.644 1.402 4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.085 2.201 5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.502 2.764 4.298 1.00 0.00 H new ATOM 400 N ASP A 30 -0.347 5.314 6.597 1.00 0.00 N ATOM 401 CA ASP A 30 -1.297 5.944 7.563 1.00 0.00 C ATOM 402 C ASP A 30 -1.275 5.187 8.890 1.00 0.00 C ATOM 403 O ASP A 30 -0.359 4.441 9.173 1.00 0.00 O ATOM 404 CB ASP A 30 -2.711 5.903 6.982 1.00 0.00 C ATOM 405 CG ASP A 30 -3.302 7.314 6.977 1.00 0.00 C ATOM 406 OD1 ASP A 30 -2.793 8.145 6.243 1.00 0.00 O ATOM 407 OD2 ASP A 30 -4.254 7.539 7.706 1.00 0.00 O ATOM 0 H ASP A 30 -0.017 4.383 6.852 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.997 6.977 7.736 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.688 5.504 5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.339 5.236 7.573 1.00 0.00 H new ATOM 412 N ASP A 31 -2.282 5.371 9.707 1.00 0.00 N ATOM 413 CA ASP A 31 -2.322 4.656 11.015 1.00 0.00 C ATOM 414 C ASP A 31 -1.916 3.203 10.784 1.00 0.00 C ATOM 415 O ASP A 31 -2.715 2.380 10.382 1.00 0.00 O ATOM 416 CB ASP A 31 -3.740 4.710 11.588 1.00 0.00 C ATOM 417 CG ASP A 31 -3.675 5.046 13.079 1.00 0.00 C ATOM 418 OD1 ASP A 31 -2.576 5.221 13.579 1.00 0.00 O ATOM 419 OD2 ASP A 31 -4.725 5.124 13.696 1.00 0.00 O ATOM 0 H ASP A 31 -3.076 5.985 9.523 1.00 0.00 H new ATOM 0 HA ASP A 31 -1.638 5.128 11.721 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.329 5.461 11.060 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.240 3.752 11.442 1.00 0.00 H new ATOM 424 N GLY A 32 -0.672 2.886 11.003 1.00 0.00 N ATOM 425 CA GLY A 32 -0.208 1.503 10.761 1.00 0.00 C ATOM 426 C GLY A 32 0.597 1.509 9.468 1.00 0.00 C ATOM 427 O GLY A 32 0.364 2.311 8.586 1.00 0.00 O ATOM 0 H GLY A 32 0.042 3.531 11.340 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.404 1.153 11.592 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.056 0.823 10.681 1.00 0.00 H new ATOM 431 N PHE A 33 1.547 0.639 9.346 1.00 0.00 N ATOM 432 CA PHE A 33 2.376 0.611 8.109 1.00 0.00 C ATOM 433 C PHE A 33 1.603 -0.022 6.939 1.00 0.00 C ATOM 434 O PHE A 33 2.198 -0.575 6.036 1.00 0.00 O ATOM 435 CB PHE A 33 3.646 -0.200 8.377 1.00 0.00 C ATOM 436 CG PHE A 33 3.305 -1.670 8.425 1.00 0.00 C ATOM 437 CD1 PHE A 33 2.771 -2.228 9.593 1.00 0.00 C ATOM 438 CD2 PHE A 33 3.523 -2.475 7.301 1.00 0.00 C ATOM 439 CE1 PHE A 33 2.456 -3.591 9.637 1.00 0.00 C ATOM 440 CE2 PHE A 33 3.207 -3.838 7.344 1.00 0.00 C ATOM 441 CZ PHE A 33 2.674 -4.396 8.512 1.00 0.00 C ATOM 0 H PHE A 33 1.791 -0.059 10.048 1.00 0.00 H new ATOM 0 HA PHE A 33 2.631 1.635 7.837 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.382 -0.012 7.595 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.096 0.111 9.320 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.602 -1.607 10.460 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.935 -2.044 6.400 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.045 -4.022 10.538 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.374 -4.459 6.476 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.431 -5.448 8.546 1.00 0.00 H new ATOM 451 N ILE A 34 0.294 0.056 6.922 1.00 0.00 N ATOM 452 CA ILE A 34 -0.452 -0.543 5.781 1.00 0.00 C ATOM 453 C ILE A 34 -0.759 0.525 4.756 1.00 0.00 C ATOM 454 O ILE A 34 -1.054 1.657 5.083 1.00 0.00 O ATOM 455 CB ILE A 34 -1.782 -1.139 6.227 1.00 0.00 C ATOM 456 CG1 ILE A 34 -1.579 -2.135 7.382 1.00 0.00 C ATOM 457 CG2 ILE A 34 -2.420 -1.842 5.018 1.00 0.00 C ATOM 458 CD1 ILE A 34 -0.278 -2.918 7.195 1.00 0.00 C ATOM 0 H ILE A 34 -0.279 0.502 7.638 1.00 0.00 H new ATOM 0 HA ILE A 34 0.177 -1.329 5.364 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.436 -0.347 6.591 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.554 -1.600 8.331 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.422 -2.825 7.427 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.375 -2.277 5.312 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.582 -1.118 4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.756 -2.630 4.663 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.152 -3.617 8.022 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.317 -3.470 6.256 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.564 -2.226 7.174 1.00 0.00 H new ATOM 470 N CYS A 35 -0.724 0.164 3.516 1.00 0.00 N ATOM 471 CA CYS A 35 -1.041 1.160 2.463 1.00 0.00 C ATOM 472 C CYS A 35 -2.540 1.119 2.174 1.00 0.00 C ATOM 473 O CYS A 35 -3.151 0.070 2.182 1.00 0.00 O ATOM 474 CB CYS A 35 -0.272 0.841 1.188 1.00 0.00 C ATOM 475 SG CYS A 35 -0.236 2.330 0.165 1.00 0.00 S ATOM 0 H CYS A 35 -0.491 -0.771 3.182 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.753 2.153 2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.742 0.518 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.750 0.022 0.651 1.00 0.00 H new ATOM 480 N THR A 36 -3.143 2.247 1.923 1.00 0.00 N ATOM 481 CA THR A 36 -4.605 2.244 1.641 1.00 0.00 C ATOM 482 C THR A 36 -5.121 3.677 1.520 1.00 0.00 C ATOM 483 O THR A 36 -4.394 4.631 1.711 1.00 0.00 O ATOM 484 CB THR A 36 -5.338 1.530 2.778 1.00 0.00 C ATOM 485 OG1 THR A 36 -6.663 2.035 2.877 1.00 0.00 O ATOM 486 CG2 THR A 36 -4.599 1.771 4.094 1.00 0.00 C ATOM 0 H THR A 36 -2.693 3.162 1.901 1.00 0.00 H new ATOM 0 HA THR A 36 -4.787 1.723 0.701 1.00 0.00 H new ATOM 0 HB THR A 36 -5.371 0.460 2.573 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.182 1.474 3.490 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.122 1.262 4.904 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.583 1.383 4.017 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.564 2.841 4.301 1.00 0.00 H new ATOM 494 N ASP A 37 -6.376 3.830 1.199 1.00 0.00 N ATOM 495 CA ASP A 37 -6.947 5.200 1.059 1.00 0.00 C ATOM 496 C ASP A 37 -8.299 5.275 1.772 1.00 0.00 C ATOM 497 O ASP A 37 -9.340 5.121 1.165 1.00 0.00 O ATOM 498 CB ASP A 37 -7.138 5.524 -0.424 1.00 0.00 C ATOM 499 CG ASP A 37 -6.975 7.028 -0.645 1.00 0.00 C ATOM 500 OD1 ASP A 37 -5.919 7.544 -0.317 1.00 0.00 O ATOM 501 OD2 ASP A 37 -7.909 7.640 -1.137 1.00 0.00 O ATOM 0 H ASP A 37 -7.031 3.067 1.028 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.263 5.920 1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.410 4.977 -1.023 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.126 5.203 -0.753 1.00 0.00 H new ATOM 506 N ILE A 38 -8.294 5.517 3.055 1.00 0.00 N ATOM 507 CA ILE A 38 -9.581 5.609 3.800 1.00 0.00 C ATOM 508 C ILE A 38 -9.427 6.593 4.962 1.00 0.00 C ATOM 509 O ILE A 38 -8.441 7.296 5.065 1.00 0.00 O ATOM 510 CB ILE A 38 -9.962 4.230 4.343 1.00 0.00 C ATOM 511 CG1 ILE A 38 -8.723 3.557 4.939 1.00 0.00 C ATOM 512 CG2 ILE A 38 -10.514 3.369 3.206 1.00 0.00 C ATOM 513 CD1 ILE A 38 -9.134 2.260 5.639 1.00 0.00 C ATOM 0 H ILE A 38 -7.455 5.655 3.618 1.00 0.00 H new ATOM 0 HA ILE A 38 -10.364 5.959 3.128 1.00 0.00 H new ATOM 0 HB ILE A 38 -10.722 4.341 5.116 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -7.998 3.345 4.153 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -8.237 4.227 5.648 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -10.785 2.387 3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -11.396 3.849 2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.754 3.257 2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -8.252 1.780 6.064 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.843 2.485 6.435 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.600 1.589 4.917 1.00 0.00 H new ATOM 525 N ASP A 39 -10.394 6.653 5.837 1.00 0.00 N ATOM 526 CA ASP A 39 -10.301 7.595 6.989 1.00 0.00 C ATOM 527 C ASP A 39 -10.122 6.803 8.286 1.00 0.00 C ATOM 528 O ASP A 39 -10.831 7.008 9.252 1.00 0.00 O ATOM 529 CB ASP A 39 -11.582 8.428 7.072 1.00 0.00 C ATOM 530 CG ASP A 39 -11.498 9.593 6.085 1.00 0.00 C ATOM 531 OD1 ASP A 39 -10.928 9.404 5.023 1.00 0.00 O ATOM 532 OD2 ASP A 39 -12.005 10.655 6.407 1.00 0.00 O ATOM 0 H ASP A 39 -11.244 6.091 5.804 1.00 0.00 H new ATOM 0 HA ASP A 39 -9.446 8.256 6.848 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -12.448 7.806 6.844 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -11.718 8.805 8.086 1.00 0.00 H new ATOM 537 N GLU A 40 -9.181 5.901 8.316 1.00 0.00 N ATOM 538 CA GLU A 40 -8.958 5.098 9.552 1.00 0.00 C ATOM 539 C GLU A 40 -7.464 5.063 9.876 1.00 0.00 C ATOM 540 O GLU A 40 -7.108 5.437 10.981 1.00 0.00 O ATOM 541 CB GLU A 40 -9.465 3.671 9.331 1.00 0.00 C ATOM 542 CG GLU A 40 -9.022 2.785 10.497 1.00 0.00 C ATOM 543 CD GLU A 40 -7.742 2.040 10.115 1.00 0.00 C ATOM 544 OE1 GLU A 40 -7.688 1.521 9.012 1.00 0.00 O ATOM 545 OE2 GLU A 40 -6.837 2.000 10.932 1.00 0.00 O ATOM 546 OXT GLU A 40 -6.700 4.663 9.013 1.00 0.00 O ATOM 0 H GLU A 40 -8.557 5.685 7.539 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.499 5.552 10.382 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.552 3.668 9.251 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.075 3.277 8.392 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.850 3.393 11.385 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.809 2.073 10.746 1.00 0.00 H new TER 553 GLU A 40