USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 289 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 29 ASN : amide:sc= 1.02 K(o=1.5,f=-3.8) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.518 K(o=1.5,f=-2.6!) USER MOD Single : A 1 GLY N :NH3+ -170:sc= -0.0754 (180deg=-0.0758) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 7 GLN : amide:sc= 1.13 K(o=1.1,f=-0.14) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 16 SER OG : rot 83:sc= 1.17 USER MOD Single : A 20 GLN : amide:sc= 0.294 K(o=0.29,f=-3.7!) USER MOD Single : A 24 LYS NZ :NH3+ 126:sc= 2.42 (180deg=0.522) USER MOD Single : A 35 SER OG : rot 62:sc= 1.38 USER MOD Single : A 43 HIS : no HE2:sc= 1.17 K(o=1.2,f=-4!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 HIS : no HE2:sc= 0.886 K(o=0.89,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.423 -0.220 2.257 1.00 0.00 N ATOM 2 CA GLY A 1 0.132 0.098 0.860 1.00 0.00 C ATOM 3 C GLY A 1 0.426 1.553 0.473 1.00 0.00 C ATOM 4 O GLY A 1 0.163 1.933 -0.664 1.00 0.00 O ATOM 0 H1 GLY A 1 0.362 -1.248 2.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.381 0.106 2.495 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.267 0.256 2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.717 -0.562 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.919 -0.114 0.662 1.00 0.00 H new ATOM 8 N SER A 2 0.950 2.349 1.414 1.00 0.00 N ATOM 9 CA SER A 2 1.354 3.763 1.291 1.00 0.00 C ATOM 10 C SER A 2 0.468 4.608 0.345 1.00 0.00 C ATOM 11 O SER A 2 0.976 5.172 -0.626 1.00 0.00 O ATOM 12 CB SER A 2 2.836 3.826 0.887 1.00 0.00 C ATOM 13 OG SER A 2 3.647 3.201 1.866 1.00 0.00 O ATOM 0 H SER A 2 1.117 1.997 2.357 1.00 0.00 H new ATOM 0 HA SER A 2 1.209 4.222 2.269 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.977 3.336 -0.076 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.141 4.865 0.764 1.00 0.00 H new ATOM 0 HG SER A 2 4.587 3.249 1.592 1.00 0.00 H new ATOM 19 N PRO A 3 -0.851 4.721 0.607 1.00 0.00 N ATOM 20 CA PRO A 3 -1.799 5.316 -0.332 1.00 0.00 C ATOM 21 C PRO A 3 -1.620 6.846 -0.463 1.00 0.00 C ATOM 22 O PRO A 3 -1.726 7.555 0.541 1.00 0.00 O ATOM 23 CB PRO A 3 -3.183 4.936 0.206 1.00 0.00 C ATOM 24 CG PRO A 3 -2.962 4.799 1.711 1.00 0.00 C ATOM 25 CD PRO A 3 -1.551 4.219 1.784 1.00 0.00 C ATOM 0 HA PRO A 3 -1.645 4.943 -1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.925 5.701 -0.022 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.541 4.005 -0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -3.033 5.760 2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.697 4.139 2.171 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.048 4.530 2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.576 3.129 1.788 1.00 0.00 H new ATOM 33 N PRO A 4 -1.403 7.395 -1.678 1.00 0.00 N ATOM 34 CA PRO A 4 -1.213 8.834 -1.935 1.00 0.00 C ATOM 35 C PRO A 4 -2.538 9.625 -1.910 1.00 0.00 C ATOM 36 O PRO A 4 -2.836 10.427 -2.795 1.00 0.00 O ATOM 37 CB PRO A 4 -0.509 8.867 -3.300 1.00 0.00 C ATOM 38 CG PRO A 4 -1.139 7.692 -4.038 1.00 0.00 C ATOM 39 CD PRO A 4 -1.265 6.653 -2.927 1.00 0.00 C ATOM 0 HA PRO A 4 -0.625 9.325 -1.160 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.681 9.809 -3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.570 8.750 -3.201 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.107 7.951 -4.467 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.511 7.340 -4.857 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.129 6.010 -3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.388 6.007 -2.899 1.00 0.00 H new ATOM 47 N GLN A 5 -3.349 9.377 -0.882 1.00 0.00 N ATOM 48 CA GLN A 5 -4.576 10.104 -0.567 1.00 0.00 C ATOM 49 C GLN A 5 -4.268 11.568 -0.220 1.00 0.00 C ATOM 50 O GLN A 5 -3.231 11.867 0.360 1.00 0.00 O ATOM 51 CB GLN A 5 -5.242 9.387 0.612 1.00 0.00 C ATOM 52 CG GLN A 5 -5.972 8.118 0.145 1.00 0.00 C ATOM 53 CD GLN A 5 -6.510 7.302 1.315 1.00 0.00 C ATOM 54 OE1 GLN A 5 -5.841 6.440 1.859 1.00 0.00 O ATOM 55 NE2 GLN A 5 -7.737 7.533 1.743 1.00 0.00 N ATOM 0 H GLN A 5 -3.158 8.629 -0.216 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.245 10.118 -1.428 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.489 9.125 1.355 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.949 10.059 1.098 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.796 8.396 -0.512 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.290 7.503 -0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.306 8.252 1.296 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.116 6.993 2.521 1.00 0.00 H new ATOM 64 N CYS A 6 -5.177 12.487 -0.569 1.00 0.00 N ATOM 65 CA CYS A 6 -4.914 13.915 -0.774 1.00 0.00 C ATOM 66 C CYS A 6 -3.912 14.128 -1.922 1.00 0.00 C ATOM 67 O CYS A 6 -4.303 14.586 -2.992 1.00 0.00 O ATOM 68 CB CYS A 6 -4.508 14.655 0.520 1.00 0.00 C ATOM 69 SG CYS A 6 -5.668 15.914 1.131 1.00 0.00 S ATOM 0 H CYS A 6 -6.156 12.245 -0.722 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.858 14.373 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.364 13.914 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.543 15.133 0.351 1.00 0.00 H new ATOM 74 N GLN A 7 -2.632 13.808 -1.689 1.00 0.00 N ATOM 75 CA GLN A 7 -1.506 13.941 -2.619 1.00 0.00 C ATOM 76 C GLN A 7 -0.457 12.848 -2.292 1.00 0.00 C ATOM 77 O GLN A 7 -0.516 12.259 -1.205 1.00 0.00 O ATOM 78 CB GLN A 7 -0.877 15.356 -2.509 1.00 0.00 C ATOM 79 CG GLN A 7 -1.865 16.531 -2.395 1.00 0.00 C ATOM 80 CD GLN A 7 -1.149 17.878 -2.420 1.00 0.00 C ATOM 81 OE1 GLN A 7 -0.969 18.481 -3.468 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.707 18.410 -1.298 1.00 0.00 N ATOM 0 H GLN A 7 -2.339 13.426 -0.790 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.857 13.812 -3.643 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.222 15.373 -1.638 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.248 15.521 -3.384 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.581 16.485 -3.216 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.434 16.439 -1.470 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.847 17.923 -0.413 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.225 19.309 -1.315 1.00 0.00 H new ATOM 91 N PRO A 8 0.536 12.570 -3.163 1.00 0.00 N ATOM 92 CA PRO A 8 1.613 11.618 -2.871 1.00 0.00 C ATOM 93 C PRO A 8 2.588 12.140 -1.800 1.00 0.00 C ATOM 94 O PRO A 8 3.690 12.590 -2.106 1.00 0.00 O ATOM 95 CB PRO A 8 2.268 11.309 -4.224 1.00 0.00 C ATOM 96 CG PRO A 8 2.030 12.588 -5.021 1.00 0.00 C ATOM 97 CD PRO A 8 0.650 13.034 -4.542 1.00 0.00 C ATOM 0 HA PRO A 8 1.233 10.700 -2.422 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.331 11.092 -4.118 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.812 10.443 -4.705 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.792 13.340 -4.816 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.045 12.404 -6.095 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.548 14.118 -4.599 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.136 12.607 -5.164 1.00 0.00 H new ATOM 105 N GLY A 9 2.170 12.040 -0.532 1.00 0.00 N ATOM 106 CA GLY A 9 2.958 12.439 0.642 1.00 0.00 C ATOM 107 C GLY A 9 2.163 13.113 1.762 1.00 0.00 C ATOM 108 O GLY A 9 2.660 14.059 2.360 1.00 0.00 O ATOM 0 H GLY A 9 1.251 11.670 -0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.449 11.554 1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.745 13.119 0.317 1.00 0.00 H new ATOM 112 N GLU A 10 0.930 12.663 2.021 1.00 0.00 N ATOM 113 CA GLU A 10 -0.049 13.337 2.885 1.00 0.00 C ATOM 114 C GLU A 10 -0.667 12.366 3.905 1.00 0.00 C ATOM 115 O GLU A 10 -0.174 11.249 4.086 1.00 0.00 O ATOM 116 CB GLU A 10 -1.113 13.991 1.990 1.00 0.00 C ATOM 117 CG GLU A 10 -0.564 15.061 1.039 1.00 0.00 C ATOM 118 CD GLU A 10 -0.214 16.391 1.711 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.491 16.381 2.747 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.708 17.423 1.198 1.00 0.00 O ATOM 0 H GLU A 10 0.574 11.794 1.624 1.00 0.00 H new ATOM 0 HA GLU A 10 0.448 14.108 3.474 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.603 13.215 1.402 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.877 14.442 2.623 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.328 14.670 0.550 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.301 15.247 0.258 1.00 0.00 H new ATOM 127 N PHE A 11 -1.716 12.778 4.627 1.00 0.00 N ATOM 128 CA PHE A 11 -2.406 12.002 5.666 1.00 0.00 C ATOM 129 C PHE A 11 -3.879 11.588 5.364 1.00 0.00 C ATOM 130 O PHE A 11 -4.860 12.310 5.128 1.00 0.00 O ATOM 131 CB PHE A 11 -2.211 12.722 7.005 1.00 0.00 C ATOM 132 CG PHE A 11 -2.983 12.214 8.209 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.236 10.842 8.407 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.461 13.145 9.149 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.060 10.423 9.465 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.292 12.728 10.198 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.611 11.371 10.340 1.00 0.00 C ATOM 0 H PHE A 11 -2.126 13.703 4.497 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.939 11.018 5.703 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.150 12.687 7.251 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.471 13.771 6.861 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.796 10.111 7.744 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.186 14.186 9.062 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.269 9.373 9.604 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.686 13.452 10.896 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.282 11.054 11.125 1.00 0.00 H new ATOM 147 N ALA A 12 -4.066 10.258 5.415 1.00 0.00 N ATOM 148 CA ALA A 12 -5.357 9.565 5.379 1.00 0.00 C ATOM 149 C ALA A 12 -5.869 9.201 6.790 1.00 0.00 C ATOM 150 O ALA A 12 -5.325 8.317 7.450 1.00 0.00 O ATOM 151 CB ALA A 12 -5.207 8.314 4.506 1.00 0.00 C ATOM 0 H ALA A 12 -3.281 9.610 5.486 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.105 10.234 4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.158 7.782 4.466 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.912 8.607 3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.445 7.662 4.932 1.00 0.00 H new ATOM 157 N CYS A 13 -6.928 9.880 7.244 1.00 0.00 N ATOM 158 CA CYS A 13 -7.624 9.651 8.496 1.00 0.00 C ATOM 159 C CYS A 13 -8.648 8.533 8.363 1.00 0.00 C ATOM 160 O CYS A 13 -9.600 8.630 7.581 1.00 0.00 O ATOM 161 CB CYS A 13 -8.389 10.915 8.811 1.00 0.00 C ATOM 162 SG CYS A 13 -9.464 10.832 10.237 1.00 0.00 S ATOM 0 H CYS A 13 -7.339 10.646 6.710 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.899 9.382 9.265 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.673 11.723 8.964 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.989 11.182 7.941 1.00 0.00 H new ATOM 167 N ALA A 14 -8.543 7.505 9.214 1.00 0.00 N ATOM 168 CA ALA A 14 -9.527 6.418 9.286 1.00 0.00 C ATOM 169 C ALA A 14 -10.982 6.849 9.604 1.00 0.00 C ATOM 170 O ALA A 14 -11.891 6.057 9.360 1.00 0.00 O ATOM 171 CB ALA A 14 -9.030 5.352 10.267 1.00 0.00 C ATOM 0 H ALA A 14 -7.772 7.403 9.873 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.598 6.010 8.278 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.758 4.542 10.324 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.074 4.957 9.922 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.904 5.797 11.254 1.00 0.00 H new ATOM 177 N ASN A 15 -11.254 8.094 10.049 1.00 0.00 N ATOM 178 CA ASN A 15 -12.628 8.628 10.063 1.00 0.00 C ATOM 179 C ASN A 15 -13.186 8.816 8.635 1.00 0.00 C ATOM 180 O ASN A 15 -14.391 8.651 8.442 1.00 0.00 O ATOM 181 CB ASN A 15 -12.722 9.923 10.902 1.00 0.00 C ATOM 182 CG ASN A 15 -14.130 10.491 10.942 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.459 11.423 10.224 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.997 9.948 11.773 1.00 0.00 N ATOM 0 H ASN A 15 -10.547 8.741 10.399 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.262 7.886 10.549 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.388 9.718 11.919 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.044 10.670 10.488 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.951 10.306 11.820 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.714 9.170 12.369 1.00 0.00 H new ATOM 191 N SER A 16 -12.308 9.082 7.648 1.00 0.00 N ATOM 192 CA SER A 16 -12.449 9.115 6.169 1.00 0.00 C ATOM 193 C SER A 16 -11.922 10.442 5.597 1.00 0.00 C ATOM 194 O SER A 16 -12.657 11.151 4.902 1.00 0.00 O ATOM 195 CB SER A 16 -13.865 8.827 5.626 1.00 0.00 C ATOM 196 OG SER A 16 -14.361 7.603 6.108 1.00 0.00 O ATOM 0 H SER A 16 -11.347 9.312 7.901 1.00 0.00 H new ATOM 0 HA SER A 16 -11.838 8.282 5.823 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.538 9.634 5.916 1.00 0.00 H new ATOM 0 HB3 SER A 16 -13.841 8.808 4.536 1.00 0.00 H new ATOM 0 HG SER A 16 -14.750 7.735 6.998 1.00 0.00 H new ATOM 202 N ARG A 17 -10.681 10.836 5.946 1.00 0.00 N ATOM 203 CA ARG A 17 -10.217 12.219 5.673 1.00 0.00 C ATOM 204 C ARG A 17 -8.862 12.337 4.975 1.00 0.00 C ATOM 205 O ARG A 17 -7.852 11.746 5.324 1.00 0.00 O ATOM 206 CB ARG A 17 -10.290 13.151 6.909 1.00 0.00 C ATOM 207 CG ARG A 17 -11.399 12.923 7.961 1.00 0.00 C ATOM 208 CD ARG A 17 -12.851 13.179 7.530 1.00 0.00 C ATOM 209 NE ARG A 17 -13.030 14.492 6.884 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.281 14.741 5.604 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.366 13.803 4.687 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.450 15.982 5.210 1.00 0.00 N ATOM 0 H ARG A 17 -9.995 10.237 6.406 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.948 12.570 4.945 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.331 13.088 7.424 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.389 14.173 6.544 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.328 11.892 8.306 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.185 13.561 8.818 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.165 12.394 6.842 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.501 13.116 8.403 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.952 15.307 7.493 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.237 12.825 4.945 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.561 14.054 3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.388 16.744 5.885 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.643 16.184 4.229 1.00 0.00 H new ATOM 226 N CYS A 18 -8.782 13.206 3.957 1.00 0.00 N ATOM 227 CA CYS A 18 -7.477 13.667 3.473 1.00 0.00 C ATOM 228 C CYS A 18 -7.130 15.027 4.085 1.00 0.00 C ATOM 229 O CYS A 18 -7.870 16.000 3.948 1.00 0.00 O ATOM 230 CB CYS A 18 -7.323 13.571 1.949 1.00 0.00 C ATOM 231 SG CYS A 18 -7.505 15.055 0.936 1.00 0.00 S ATOM 0 H CYS A 18 -9.586 13.595 3.464 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.714 12.975 3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.335 13.158 1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.052 12.843 1.593 1.00 0.00 H new ATOM 236 N ILE A 19 -5.998 15.054 4.785 1.00 0.00 N ATOM 237 CA ILE A 19 -5.316 16.249 5.290 1.00 0.00 C ATOM 238 C ILE A 19 -3.831 16.031 5.018 1.00 0.00 C ATOM 239 O ILE A 19 -3.516 14.869 4.791 1.00 0.00 O ATOM 240 CB ILE A 19 -5.565 16.452 6.807 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.527 15.132 7.614 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.842 17.269 7.054 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.834 14.351 7.787 1.00 0.00 C ATOM 0 H ILE A 19 -5.503 14.197 5.030 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.693 17.145 4.797 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.729 17.037 7.190 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.805 14.470 7.136 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.142 15.360 8.608 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.991 17.396 8.126 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.745 18.247 6.583 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.697 16.745 6.628 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.646 13.452 8.374 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.565 14.974 8.302 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.223 14.070 6.808 1.00 0.00 H new ATOM 255 N GLN A 20 -3.049 17.101 5.089 1.00 0.00 N ATOM 256 CA GLN A 20 -1.648 17.166 4.717 1.00 0.00 C ATOM 257 C GLN A 20 -0.709 16.809 5.878 1.00 0.00 C ATOM 258 O GLN A 20 -1.060 17.131 7.014 1.00 0.00 O ATOM 259 CB GLN A 20 -1.362 18.600 4.208 1.00 0.00 C ATOM 260 CG GLN A 20 -1.473 19.630 5.349 1.00 0.00 C ATOM 261 CD GLN A 20 -1.415 21.106 4.993 1.00 0.00 C ATOM 262 OE1 GLN A 20 -1.622 21.938 5.869 1.00 0.00 O ATOM 263 NE2 GLN A 20 -1.128 21.484 3.761 1.00 0.00 N ATOM 0 H GLN A 20 -3.400 17.997 5.428 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.455 16.428 3.939 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.363 18.642 3.773 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.066 18.854 3.415 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.414 19.450 5.870 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.672 19.427 6.059 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.957 20.784 3.039 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.077 22.476 3.531 1.00 0.00 H new ATOM 272 N GLU A 21 0.463 16.271 5.534 1.00 0.00 N ATOM 273 CA GLU A 21 1.422 15.597 6.418 1.00 0.00 C ATOM 274 C GLU A 21 1.986 16.476 7.540 1.00 0.00 C ATOM 275 O GLU A 21 2.366 15.922 8.565 1.00 0.00 O ATOM 276 CB GLU A 21 2.521 14.976 5.530 1.00 0.00 C ATOM 277 CG GLU A 21 3.706 14.344 6.277 1.00 0.00 C ATOM 278 CD GLU A 21 4.347 13.191 5.488 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.718 12.101 5.455 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.465 13.382 4.965 1.00 0.00 O ATOM 0 H GLU A 21 0.791 16.295 4.568 1.00 0.00 H new ATOM 0 HA GLU A 21 0.894 14.818 6.969 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.064 14.213 4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.906 15.750 4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.458 15.108 6.474 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.367 13.974 7.245 1.00 0.00 H new ATOM 287 N ARG A 22 1.866 17.820 7.489 1.00 0.00 N ATOM 288 CA ARG A 22 2.027 18.658 8.694 1.00 0.00 C ATOM 289 C ARG A 22 1.297 18.031 9.898 1.00 0.00 C ATOM 290 O ARG A 22 1.763 18.182 11.022 1.00 0.00 O ATOM 291 CB ARG A 22 1.607 20.127 8.430 1.00 0.00 C ATOM 292 CG ARG A 22 1.119 20.798 9.730 1.00 0.00 C ATOM 293 CD ARG A 22 0.378 22.121 9.618 1.00 0.00 C ATOM 294 NE ARG A 22 -0.747 22.191 10.600 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.791 21.694 11.843 1.00 0.00 C ATOM 296 NH1 ARG A 22 0.271 21.437 12.566 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.920 21.356 12.416 1.00 0.00 N ATOM 0 H ARG A 22 1.661 18.342 6.637 1.00 0.00 H new ATOM 0 HA ARG A 22 3.086 18.691 8.949 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.451 20.684 8.022 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.815 20.155 7.681 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.466 20.093 10.245 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.987 20.955 10.370 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.070 22.945 9.793 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.010 22.240 8.606 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.586 22.678 10.284 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.201 21.615 12.187 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.168 21.059 13.508 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.801 21.469 11.914 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.918 20.980 13.364 1.00 0.00 H new ATOM 311 N TRP A 23 0.119 17.440 9.657 1.00 0.00 N ATOM 312 CA TRP A 23 -0.861 17.090 10.679 1.00 0.00 C ATOM 313 C TRP A 23 -0.552 15.657 11.208 1.00 0.00 C ATOM 314 O TRP A 23 -1.071 15.147 12.207 1.00 0.00 O ATOM 315 CB TRP A 23 -2.272 17.331 10.080 1.00 0.00 C ATOM 316 CG TRP A 23 -2.635 18.703 9.508 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.888 19.465 8.672 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.893 19.453 9.615 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.545 20.621 8.304 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.796 20.667 8.865 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.134 19.214 10.233 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.842 21.596 8.769 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.197 20.134 10.155 1.00 0.00 C ATOM 324 CH2 TRP A 23 -6.053 21.328 9.430 1.00 0.00 C ATOM 0 H TRP A 23 -0.182 17.187 8.716 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.814 17.715 11.571 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.416 16.600 9.285 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.999 17.102 10.859 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.897 19.199 8.334 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.154 21.342 7.698 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.276 18.296 10.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.719 22.503 8.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.129 19.920 10.656 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.867 22.036 9.381 1.00 0.00 H new ATOM 335 N LYS A 24 0.439 14.970 10.584 1.00 0.00 N ATOM 336 CA LYS A 24 1.048 13.763 11.141 1.00 0.00 C ATOM 337 C LYS A 24 2.043 14.153 12.234 1.00 0.00 C ATOM 338 O LYS A 24 2.881 15.027 12.009 1.00 0.00 O ATOM 339 CB LYS A 24 1.776 12.991 10.032 1.00 0.00 C ATOM 340 CG LYS A 24 0.823 12.521 8.930 1.00 0.00 C ATOM 341 CD LYS A 24 1.589 11.970 7.714 1.00 0.00 C ATOM 342 CE LYS A 24 1.147 10.610 7.184 1.00 0.00 C ATOM 343 NZ LYS A 24 1.728 10.390 5.838 1.00 0.00 N ATOM 0 H LYS A 24 0.828 15.247 9.683 1.00 0.00 H new ATOM 0 HA LYS A 24 0.270 13.129 11.567 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.547 13.626 9.596 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.281 12.128 10.465 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.162 11.749 9.325 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.191 13.352 8.616 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.507 12.694 6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.645 11.906 7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.469 9.821 7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.059 10.564 7.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.245 9.488 5.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.966 10.362 5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.382 11.166 5.611 1.00 0.00 H new ATOM 357 N CYS A 25 2.009 13.457 13.375 1.00 0.00 N ATOM 358 CA CYS A 25 2.836 13.770 14.556 1.00 0.00 C ATOM 359 C CYS A 25 2.595 15.181 15.148 1.00 0.00 C ATOM 360 O CYS A 25 3.451 15.696 15.872 1.00 0.00 O ATOM 361 CB CYS A 25 4.344 13.640 14.243 1.00 0.00 C ATOM 362 SG CYS A 25 4.978 12.246 13.280 1.00 0.00 S ATOM 0 H CYS A 25 1.401 12.650 13.511 1.00 0.00 H new ATOM 0 HA CYS A 25 2.526 13.035 15.299 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.642 14.550 13.722 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.869 13.633 15.198 1.00 0.00 H new ATOM 367 N ASP A 26 1.504 15.858 14.785 1.00 0.00 N ATOM 368 CA ASP A 26 1.180 17.238 15.150 1.00 0.00 C ATOM 369 C ASP A 26 0.541 17.332 16.539 1.00 0.00 C ATOM 370 O ASP A 26 0.457 18.420 17.107 1.00 0.00 O ATOM 371 CB ASP A 26 0.338 17.830 14.005 1.00 0.00 C ATOM 372 CG ASP A 26 -0.944 18.610 14.324 1.00 0.00 C ATOM 373 OD1 ASP A 26 -2.055 18.032 14.354 1.00 0.00 O ATOM 374 OD2 ASP A 26 -0.826 19.862 14.403 1.00 0.00 O ATOM 0 H ASP A 26 0.785 15.436 14.198 1.00 0.00 H new ATOM 0 HA ASP A 26 2.082 17.841 15.255 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.988 18.493 13.433 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.062 17.007 13.346 1.00 0.00 H new ATOM 379 N GLY A 27 0.156 16.191 17.121 1.00 0.00 N ATOM 380 CA GLY A 27 -0.473 16.110 18.427 1.00 0.00 C ATOM 381 C GLY A 27 -1.924 16.594 18.463 1.00 0.00 C ATOM 382 O GLY A 27 -2.532 16.459 19.525 1.00 0.00 O ATOM 0 H GLY A 27 0.280 15.280 16.679 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.440 15.076 18.769 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.111 16.699 19.135 1.00 0.00 H new ATOM 386 N ASP A 28 -2.501 17.114 17.364 1.00 0.00 N ATOM 387 CA ASP A 28 -3.945 17.297 17.286 1.00 0.00 C ATOM 388 C ASP A 28 -4.627 16.066 16.681 1.00 0.00 C ATOM 389 O ASP A 28 -4.301 15.481 15.638 1.00 0.00 O ATOM 390 CB ASP A 28 -4.394 18.608 16.613 1.00 0.00 C ATOM 391 CG ASP A 28 -5.896 18.892 16.826 1.00 0.00 C ATOM 392 OD1 ASP A 28 -6.494 18.339 17.788 1.00 0.00 O ATOM 393 OD2 ASP A 28 -6.463 19.648 16.009 1.00 0.00 O ATOM 0 H ASP A 28 -1.989 17.409 16.532 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.282 17.401 18.318 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.810 19.437 17.012 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -4.184 18.556 15.545 1.00 0.00 H new ATOM 398 N ASN A 29 -5.702 15.706 17.389 1.00 0.00 N ATOM 399 CA ASN A 29 -6.729 14.737 17.041 1.00 0.00 C ATOM 400 C ASN A 29 -7.042 14.718 15.562 1.00 0.00 C ATOM 401 O ASN A 29 -7.234 13.625 15.040 1.00 0.00 O ATOM 402 CB ASN A 29 -8.047 15.102 17.741 1.00 0.00 C ATOM 403 CG ASN A 29 -7.888 15.393 19.225 1.00 0.00 C ATOM 404 OD1 ASN A 29 -8.032 14.517 20.067 1.00 0.00 O ATOM 405 ND2 ASN A 29 -7.548 16.617 19.584 1.00 0.00 N ATOM 0 H ASN A 29 -5.886 16.127 18.300 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.339 13.767 17.349 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.478 15.976 17.252 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.755 14.283 17.614 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.403 16.838 20.569 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.430 17.342 18.876 1.00 0.00 H new ATOM 412 N ASP A 30 -7.176 15.942 15.012 1.00 0.00 N ATOM 413 CA ASP A 30 -7.387 16.539 13.690 1.00 0.00 C ATOM 414 C ASP A 30 -8.294 15.726 12.772 1.00 0.00 C ATOM 415 O ASP A 30 -9.308 16.191 12.251 1.00 0.00 O ATOM 416 CB ASP A 30 -6.009 16.959 13.123 1.00 0.00 C ATOM 417 CG ASP A 30 -5.398 16.078 12.026 1.00 0.00 C ATOM 418 OD1 ASP A 30 -6.079 15.943 10.981 1.00 0.00 O ATOM 419 OD2 ASP A 30 -4.249 15.599 12.152 1.00 0.00 O ATOM 0 H ASP A 30 -7.122 16.719 15.670 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.983 17.447 13.780 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.101 17.971 12.729 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.303 17.002 13.952 1.00 0.00 H new ATOM 424 N CYS A 31 -7.942 14.459 12.704 1.00 0.00 N ATOM 425 CA CYS A 31 -8.688 13.332 12.236 1.00 0.00 C ATOM 426 C CYS A 31 -9.933 12.973 13.062 1.00 0.00 C ATOM 427 O CYS A 31 -10.850 12.355 12.525 1.00 0.00 O ATOM 428 CB CYS A 31 -7.652 12.198 12.147 1.00 0.00 C ATOM 429 SG CYS A 31 -8.235 10.536 11.796 1.00 0.00 S ATOM 0 H CYS A 31 -7.014 14.172 13.015 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.148 13.550 11.272 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.931 12.467 11.375 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.111 12.167 13.093 1.00 0.00 H new ATOM 434 N LEU A 32 -10.003 13.345 14.346 1.00 0.00 N ATOM 435 CA LEU A 32 -11.102 13.062 15.297 1.00 0.00 C ATOM 436 C LEU A 32 -11.209 11.578 15.704 1.00 0.00 C ATOM 437 O LEU A 32 -11.669 11.262 16.796 1.00 0.00 O ATOM 438 CB LEU A 32 -12.426 13.695 14.784 1.00 0.00 C ATOM 439 CG LEU A 32 -13.510 12.748 14.211 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.521 12.308 15.277 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.301 13.461 13.107 1.00 0.00 C ATOM 0 H LEU A 32 -9.254 13.883 14.781 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.863 13.548 16.243 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.871 14.252 15.608 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.172 14.419 14.010 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.983 11.874 13.829 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.260 11.646 14.826 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -14.001 11.780 16.076 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -15.022 13.185 15.687 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.061 12.787 12.710 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.782 14.348 13.519 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.623 13.755 12.306 1.00 0.00 H new ATOM 453 N ASP A 33 -10.727 10.681 14.843 1.00 0.00 N ATOM 454 CA ASP A 33 -10.396 9.282 15.115 1.00 0.00 C ATOM 455 C ASP A 33 -8.982 9.162 15.715 1.00 0.00 C ATOM 456 O ASP A 33 -8.635 8.114 16.254 1.00 0.00 O ATOM 457 CB ASP A 33 -10.577 8.518 13.785 1.00 0.00 C ATOM 458 CG ASP A 33 -9.656 7.316 13.566 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.513 7.555 13.106 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.136 6.179 13.755 1.00 0.00 O ATOM 0 H ASP A 33 -10.545 10.930 13.871 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.052 8.844 15.867 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.610 8.174 13.725 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.427 9.219 12.964 1.00 0.00 H new ATOM 465 N ASN A 34 -8.198 10.253 15.669 1.00 0.00 N ATOM 466 CA ASN A 34 -6.800 10.352 16.074 1.00 0.00 C ATOM 467 C ASN A 34 -5.983 9.236 15.408 1.00 0.00 C ATOM 468 O ASN A 34 -5.469 8.347 16.089 1.00 0.00 O ATOM 469 CB ASN A 34 -6.681 10.361 17.618 1.00 0.00 C ATOM 470 CG ASN A 34 -7.418 11.496 18.322 1.00 0.00 C ATOM 471 OD1 ASN A 34 -8.545 11.846 18.013 1.00 0.00 O ATOM 472 ND2 ASN A 34 -6.797 12.119 19.305 1.00 0.00 N ATOM 0 H ASN A 34 -8.555 11.144 15.324 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.381 11.298 15.732 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.058 9.413 18.001 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.625 10.415 17.884 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.259 12.884 19.797 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.854 11.836 19.573 1.00 0.00 H new ATOM 479 N SER A 35 -5.893 9.261 14.067 1.00 0.00 N ATOM 480 CA SER A 35 -5.207 8.210 13.329 1.00 0.00 C ATOM 481 C SER A 35 -3.736 8.491 13.496 1.00 0.00 C ATOM 482 O SER A 35 -3.065 7.706 14.149 1.00 0.00 O ATOM 483 CB SER A 35 -5.613 8.143 11.850 1.00 0.00 C ATOM 484 OG SER A 35 -6.731 7.321 11.582 1.00 0.00 O ATOM 0 H SER A 35 -6.288 9.998 13.483 1.00 0.00 H new ATOM 0 HA SER A 35 -5.480 7.230 13.721 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.829 9.153 11.500 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.764 7.780 11.270 1.00 0.00 H new ATOM 0 HG SER A 35 -7.517 7.676 12.048 1.00 0.00 H new ATOM 490 N ASP A 36 -3.306 9.660 13.026 1.00 0.00 N ATOM 491 CA ASP A 36 -1.921 10.071 12.999 1.00 0.00 C ATOM 492 C ASP A 36 -1.307 10.036 14.395 1.00 0.00 C ATOM 493 O ASP A 36 -0.284 9.420 14.728 1.00 0.00 O ATOM 494 CB ASP A 36 -1.792 11.447 12.360 1.00 0.00 C ATOM 495 CG ASP A 36 -2.641 12.564 12.968 1.00 0.00 C ATOM 496 OD1 ASP A 36 -3.824 12.276 13.299 1.00 0.00 O ATOM 497 OD2 ASP A 36 -2.008 13.631 13.092 1.00 0.00 O ATOM 0 H ASP A 36 -3.939 10.363 12.644 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.361 9.363 12.388 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.746 11.749 12.408 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.050 11.359 11.305 1.00 0.00 H new ATOM 502 N GLU A 37 -2.023 10.703 15.297 1.00 0.00 N ATOM 503 CA GLU A 37 -1.649 10.819 16.693 1.00 0.00 C ATOM 504 C GLU A 37 -1.896 9.538 17.495 1.00 0.00 C ATOM 505 O GLU A 37 -1.804 9.575 18.723 1.00 0.00 O ATOM 506 CB GLU A 37 -2.267 12.077 17.313 1.00 0.00 C ATOM 507 CG GLU A 37 -2.280 13.280 16.359 1.00 0.00 C ATOM 508 CD GLU A 37 -0.911 13.671 15.758 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.130 13.165 16.249 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.834 14.560 14.883 1.00 0.00 O ATOM 0 H GLU A 37 -2.893 11.184 15.068 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.567 10.945 16.739 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.289 11.857 17.623 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.711 12.341 18.212 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.967 13.065 15.541 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.681 14.141 16.894 1.00 0.00 H new ATOM 517 N ALA A 38 -2.107 8.384 16.839 1.00 0.00 N ATOM 518 CA ALA A 38 -1.844 7.076 17.429 1.00 0.00 C ATOM 519 C ALA A 38 -0.756 6.344 16.607 1.00 0.00 C ATOM 520 O ALA A 38 -0.819 6.443 15.378 1.00 0.00 O ATOM 521 CB ALA A 38 -3.160 6.290 17.443 1.00 0.00 C ATOM 0 H ALA A 38 -2.465 8.340 15.885 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.474 7.174 18.450 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.991 5.306 17.880 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.899 6.829 18.036 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.527 6.176 16.423 1.00 0.00 H new ATOM 527 N PRO A 39 0.148 5.574 17.254 1.00 0.00 N ATOM 528 CA PRO A 39 1.342 4.960 16.654 1.00 0.00 C ATOM 529 C PRO A 39 1.039 3.795 15.692 1.00 0.00 C ATOM 530 O PRO A 39 1.908 2.979 15.398 1.00 0.00 O ATOM 531 CB PRO A 39 2.214 4.542 17.846 1.00 0.00 C ATOM 532 CG PRO A 39 1.184 4.204 18.917 1.00 0.00 C ATOM 533 CD PRO A 39 0.116 5.270 18.682 1.00 0.00 C ATOM 0 HA PRO A 39 1.853 5.669 16.003 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.843 3.685 17.606 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.878 5.346 18.163 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.787 3.196 18.797 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.605 4.263 19.921 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.868 4.907 18.980 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.320 6.162 19.274 1.00 0.00 H new ATOM 541 N ALA A 40 -0.186 3.745 15.159 1.00 0.00 N ATOM 542 CA ALA A 40 -0.456 3.140 13.858 1.00 0.00 C ATOM 543 C ALA A 40 0.167 3.991 12.735 1.00 0.00 C ATOM 544 O ALA A 40 0.438 3.477 11.652 1.00 0.00 O ATOM 545 CB ALA A 40 -1.974 3.024 13.681 1.00 0.00 C ATOM 0 H ALA A 40 -1.014 4.123 15.619 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.009 2.147 13.806 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.194 2.574 12.713 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.386 2.400 14.474 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.423 4.016 13.730 1.00 0.00 H new ATOM 551 N LEU A 41 0.429 5.277 13.019 1.00 0.00 N ATOM 552 CA LEU A 41 1.018 6.246 12.107 1.00 0.00 C ATOM 553 C LEU A 41 2.197 6.916 12.798 1.00 0.00 C ATOM 554 O LEU A 41 3.332 6.559 12.492 1.00 0.00 O ATOM 555 CB LEU A 41 -0.065 7.238 11.684 1.00 0.00 C ATOM 556 CG LEU A 41 0.337 8.140 10.495 1.00 0.00 C ATOM 557 CD1 LEU A 41 -0.881 8.588 9.675 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.166 9.362 10.886 1.00 0.00 C ATOM 0 H LEU A 41 0.223 5.678 13.934 1.00 0.00 H new ATOM 0 HA LEU A 41 1.399 5.770 11.203 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.966 6.685 11.419 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.318 7.869 12.536 1.00 0.00 H new ATOM 0 HG LEU A 41 0.976 7.505 9.881 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.552 9.220 8.850 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.395 7.712 9.279 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.562 9.151 10.313 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.405 9.940 9.993 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.596 9.982 11.578 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.089 9.037 11.366 1.00 0.00 H new ATOM 570 N CYS A 42 1.954 7.851 13.733 1.00 0.00 N ATOM 571 CA CYS A 42 3.046 8.490 14.467 1.00 0.00 C ATOM 572 C CYS A 42 2.837 8.547 15.988 1.00 0.00 C ATOM 573 O CYS A 42 3.509 7.808 16.705 1.00 0.00 O ATOM 574 CB CYS A 42 3.306 9.873 13.871 1.00 0.00 C ATOM 575 SG CYS A 42 4.788 10.663 14.522 1.00 0.00 S ATOM 0 H CYS A 42 1.022 8.174 13.992 1.00 0.00 H new ATOM 0 HA CYS A 42 3.930 7.863 14.345 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.396 9.783 12.788 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.446 10.513 14.067 1.00 0.00 H new ATOM 580 N HIS A 43 1.986 9.457 16.489 1.00 0.00 N ATOM 581 CA HIS A 43 1.932 9.957 17.877 1.00 0.00 C ATOM 582 C HIS A 43 3.232 10.610 18.385 1.00 0.00 C ATOM 583 O HIS A 43 3.187 11.696 18.956 1.00 0.00 O ATOM 584 CB HIS A 43 1.480 8.817 18.810 1.00 0.00 C ATOM 585 CG HIS A 43 1.216 9.241 20.232 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.002 9.640 20.729 1.00 0.00 N ATOM 587 CD2 HIS A 43 2.112 9.259 21.266 1.00 0.00 C ATOM 588 CE1 HIS A 43 0.158 9.897 22.039 1.00 0.00 C ATOM 589 NE2 HIS A 43 1.427 9.668 22.413 1.00 0.00 N ATOM 0 H HIS A 43 1.273 9.891 15.902 1.00 0.00 H new ATOM 0 HA HIS A 43 1.204 10.769 17.883 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.573 8.370 18.403 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.245 8.041 18.812 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.865 9.726 20.199 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.160 9.003 21.206 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.626 10.239 22.698 1.00 0.00 H new ATOM 597 N GLN A 44 4.386 9.961 18.205 1.00 0.00 N ATOM 598 CA GLN A 44 5.706 10.453 18.597 1.00 0.00 C ATOM 599 C GLN A 44 6.787 9.979 17.614 1.00 0.00 C ATOM 600 O GLN A 44 6.617 8.979 16.919 1.00 0.00 O ATOM 601 CB GLN A 44 6.017 10.002 20.037 1.00 0.00 C ATOM 602 CG GLN A 44 6.095 8.474 20.215 1.00 0.00 C ATOM 603 CD GLN A 44 6.377 8.090 21.664 1.00 0.00 C ATOM 604 OE1 GLN A 44 7.387 8.459 22.242 1.00 0.00 O ATOM 605 NE2 GLN A 44 5.508 7.331 22.304 1.00 0.00 N ATOM 0 H GLN A 44 4.426 9.042 17.764 1.00 0.00 H new ATOM 0 HA GLN A 44 5.703 11.543 18.566 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.965 10.442 20.347 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.250 10.396 20.703 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.157 8.022 19.894 1.00 0.00 H new ATOM 0 HG3 GLN A 44 6.878 8.072 19.573 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.660 7.016 21.832 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.684 7.059 23.271 1.00 0.00 H new ATOM 614 N HIS A 45 7.933 10.669 17.588 1.00 0.00 N ATOM 615 CA HIS A 45 9.062 10.339 16.717 1.00 0.00 C ATOM 616 C HIS A 45 9.620 8.949 17.069 1.00 0.00 C ATOM 617 O HIS A 45 10.426 8.376 16.331 1.00 0.00 O ATOM 618 CB HIS A 45 10.117 11.458 16.824 1.00 0.00 C ATOM 619 CG HIS A 45 11.110 11.504 15.684 1.00 0.00 C ATOM 620 ND1 HIS A 45 11.701 10.420 15.077 1.00 0.00 N ATOM 621 CD2 HIS A 45 11.587 12.629 15.067 1.00 0.00 C ATOM 622 CE1 HIS A 45 12.516 10.879 14.113 1.00 0.00 C ATOM 623 NE2 HIS A 45 12.479 12.220 14.070 1.00 0.00 N ATOM 0 H HIS A 45 8.102 11.482 18.180 1.00 0.00 H new ATOM 0 HA HIS A 45 8.741 10.283 15.677 1.00 0.00 H new ATOM 0 HB2 HIS A 45 9.604 12.418 16.879 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.664 11.335 17.759 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.547 9.441 15.317 1.00 0.00 H new ATOM 0 HD2 HIS A 45 11.322 13.648 15.307 1.00 0.00 H new ATOM 0 HE1 HIS A 45 13.116 10.257 13.465 1.00 0.00 H new TER 631 HIS A 45 HETATM 632 CA CA A 46 -2.640 15.753 13.911 1.00 0.00 CA