USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 457 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 7 CYS SG : rot 154:sc= -3.04! USER MOD Set 1.2: A 24 CYS SG : rot 180:sc= 0.0858 USER MOD Single : A 1 MET CE :methyl 164:sc= -0.0102 (180deg=-0.141) USER MOD Single : A 1 MET N :NH3+ 163:sc= -0.0068 (180deg=-0.102) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 40:sc= -0.748 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0907 USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.175 (180deg=-0.664) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0219 X(o=-0.022,f=0.0039) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= -2.5! (180deg=-2.68!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.489 -12.805 5.980 1.00 0.00 N ATOM 2 CA MET A 1 -8.201 -12.276 5.462 1.00 0.00 C ATOM 3 C MET A 1 -8.033 -10.800 5.808 1.00 0.00 C ATOM 4 O MET A 1 -8.819 -10.238 6.571 1.00 0.00 O ATOM 5 CB MET A 1 -8.170 -12.470 3.945 1.00 0.00 C ATOM 6 CG MET A 1 -9.169 -11.600 3.198 1.00 0.00 C ATOM 7 SD MET A 1 -10.150 -12.533 2.009 1.00 0.00 S ATOM 8 CE MET A 1 -11.143 -13.541 3.106 1.00 0.00 C ATOM 0 H1 MET A 1 -9.715 -13.700 5.501 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.410 -12.971 7.004 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.246 -12.115 5.799 1.00 0.00 H new ATOM 0 HA MET A 1 -7.378 -12.818 5.927 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.167 -12.251 3.580 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.371 -13.517 3.717 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.835 -11.120 3.915 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.635 -10.805 2.678 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.986 -13.958 2.554 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.534 -14.352 3.506 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.515 -12.928 3.927 1.00 0.00 H new ATOM 20 N TYR A 2 -7.006 -10.176 5.238 1.00 0.00 N ATOM 21 CA TYR A 2 -6.739 -8.764 5.482 1.00 0.00 C ATOM 22 C TYR A 2 -6.460 -8.027 4.176 1.00 0.00 C ATOM 23 O TYR A 2 -6.084 -8.634 3.173 1.00 0.00 O ATOM 24 CB TYR A 2 -5.551 -8.604 6.434 1.00 0.00 C ATOM 25 CG TYR A 2 -5.950 -8.350 7.870 1.00 0.00 C ATOM 26 CD1 TYR A 2 -6.600 -9.327 8.614 1.00 0.00 C ATOM 27 CD2 TYR A 2 -5.670 -7.136 8.484 1.00 0.00 C ATOM 28 CE1 TYR A 2 -6.964 -9.100 9.927 1.00 0.00 C ATOM 29 CE2 TYR A 2 -6.030 -6.901 9.797 1.00 0.00 C ATOM 30 CZ TYR A 2 -6.676 -7.886 10.514 1.00 0.00 C ATOM 31 OH TYR A 2 -7.036 -7.654 11.821 1.00 0.00 O ATOM 0 H TYR A 2 -6.346 -10.627 4.604 1.00 0.00 H new ATOM 0 HA TYR A 2 -7.626 -8.328 5.941 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.939 -9.505 6.391 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.929 -7.779 6.088 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.824 -10.280 8.158 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.163 -6.363 7.926 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.471 -9.869 10.491 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -5.807 -5.951 10.259 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.759 -6.751 12.081 1.00 0.00 H new ATOM 41 N ILE A 3 -6.661 -6.715 4.198 1.00 0.00 N ATOM 42 CA ILE A 3 -6.440 -5.879 3.026 1.00 0.00 C ATOM 43 C ILE A 3 -5.548 -4.690 3.369 1.00 0.00 C ATOM 44 O ILE A 3 -5.440 -4.303 4.533 1.00 0.00 O ATOM 45 CB ILE A 3 -7.771 -5.344 2.464 1.00 0.00 C ATOM 46 CG1 ILE A 3 -8.549 -4.605 3.554 1.00 0.00 C ATOM 47 CG2 ILE A 3 -8.609 -6.474 1.889 1.00 0.00 C ATOM 48 CD1 ILE A 3 -9.498 -3.560 3.013 1.00 0.00 C ATOM 0 H ILE A 3 -6.979 -6.205 5.022 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.954 -6.503 2.276 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.545 -4.644 1.659 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.114 -5.329 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -7.843 -4.127 4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -9.544 -6.071 1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -8.059 -6.961 1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.826 -7.201 2.672 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.016 -3.076 3.841 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -8.936 -2.814 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -10.227 -4.035 2.357 1.00 0.00 H new ATOM 60 N ILE A 4 -4.942 -4.088 2.350 1.00 0.00 N ATOM 61 CA ILE A 4 -4.094 -2.921 2.553 1.00 0.00 C ATOM 62 C ILE A 4 -4.544 -1.775 1.644 1.00 0.00 C ATOM 63 O ILE A 4 -5.096 -2.003 0.569 1.00 0.00 O ATOM 64 CB ILE A 4 -2.604 -3.262 2.306 1.00 0.00 C ATOM 65 CG1 ILE A 4 -1.996 -3.886 3.564 1.00 0.00 C ATOM 66 CG2 ILE A 4 -1.805 -2.033 1.895 1.00 0.00 C ATOM 67 CD1 ILE A 4 -2.012 -5.398 3.563 1.00 0.00 C ATOM 0 H ILE A 4 -5.023 -4.389 1.379 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.194 -2.604 3.591 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.558 -3.977 1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.967 -3.543 3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.541 -3.527 4.437 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.765 -2.314 1.731 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.219 -1.621 0.975 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.858 -1.283 2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.565 -5.767 4.486 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.041 -5.751 3.492 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.442 -5.767 2.711 1.00 0.00 H new ATOM 79 N PHE A 5 -4.341 -0.543 2.099 1.00 0.00 N ATOM 80 CA PHE A 5 -4.752 0.628 1.333 1.00 0.00 C ATOM 81 C PHE A 5 -3.732 1.753 1.481 1.00 0.00 C ATOM 82 O PHE A 5 -2.624 1.530 1.967 1.00 0.00 O ATOM 83 CB PHE A 5 -6.135 1.114 1.782 1.00 0.00 C ATOM 84 CG PHE A 5 -6.568 0.622 3.136 1.00 0.00 C ATOM 85 CD1 PHE A 5 -7.060 -0.664 3.302 1.00 0.00 C ATOM 86 CD2 PHE A 5 -6.533 1.465 4.232 1.00 0.00 C ATOM 87 CE1 PHE A 5 -7.471 -1.108 4.544 1.00 0.00 C ATOM 88 CE2 PHE A 5 -6.952 1.031 5.473 1.00 0.00 C ATOM 89 CZ PHE A 5 -7.416 -0.259 5.631 1.00 0.00 C ATOM 0 H PHE A 5 -3.896 -0.330 2.992 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.807 0.340 0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.137 2.204 1.790 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.873 0.799 1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.123 -1.326 2.451 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.173 2.476 4.115 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.835 -2.118 4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.917 1.700 6.320 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.736 -0.604 6.603 1.00 0.00 H new ATOM 99 N ARG A 6 -4.102 2.960 1.052 1.00 0.00 N ATOM 100 CA ARG A 6 -3.191 4.097 1.129 1.00 0.00 C ATOM 101 C ARG A 6 -3.923 5.385 1.495 1.00 0.00 C ATOM 102 O ARG A 6 -4.933 5.734 0.886 1.00 0.00 O ATOM 103 CB ARG A 6 -2.464 4.278 -0.205 1.00 0.00 C ATOM 104 CG ARG A 6 -1.176 3.479 -0.310 1.00 0.00 C ATOM 105 CD ARG A 6 -0.804 3.208 -1.759 1.00 0.00 C ATOM 106 NE ARG A 6 -1.929 2.675 -2.523 1.00 0.00 N ATOM 107 CZ ARG A 6 -1.969 2.638 -3.852 1.00 0.00 C ATOM 108 NH1 ARG A 6 -0.948 3.101 -4.561 1.00 0.00 N ATOM 109 NH2 ARG A 6 -3.028 2.138 -4.472 1.00 0.00 N ATOM 0 H ARG A 6 -5.016 3.172 0.652 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.468 3.886 1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.131 3.984 -1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.238 5.335 -0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.368 4.024 0.178 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.289 2.534 0.221 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.456 4.131 -2.223 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.025 2.501 -1.794 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.730 2.310 -2.008 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.131 3.486 -4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.980 3.072 -5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.815 1.781 -3.930 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.057 2.111 -5.491 1.00 0.00 H new ATOM 123 N CYS A 7 -3.389 6.101 2.482 1.00 0.00 N ATOM 124 CA CYS A 7 -3.966 7.367 2.906 1.00 0.00 C ATOM 125 C CYS A 7 -3.587 8.470 1.925 1.00 0.00 C ATOM 126 O CYS A 7 -2.633 8.320 1.161 1.00 0.00 O ATOM 127 CB CYS A 7 -3.488 7.724 4.313 1.00 0.00 C ATOM 128 SG CYS A 7 -4.490 8.984 5.138 1.00 0.00 S ATOM 0 H CYS A 7 -2.557 5.822 3.001 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.051 7.269 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.485 6.821 4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.457 8.075 4.257 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.393 8.840 6.426 1.00 0.00 H new ATOM 134 N ASP A 8 -4.298 9.594 1.987 1.00 0.00 N ATOM 135 CA ASP A 8 -4.048 10.703 1.072 1.00 0.00 C ATOM 136 C ASP A 8 -2.642 11.258 1.262 1.00 0.00 C ATOM 137 O ASP A 8 -2.029 11.758 0.318 1.00 0.00 O ATOM 138 CB ASP A 8 -5.081 11.814 1.284 1.00 0.00 C ATOM 139 CG ASP A 8 -5.262 12.170 2.747 1.00 0.00 C ATOM 140 OD1 ASP A 8 -4.285 12.633 3.372 1.00 0.00 O ATOM 141 OD2 ASP A 8 -6.383 11.991 3.266 1.00 0.00 O ATOM 0 H ASP A 8 -5.048 9.760 2.658 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.136 10.326 0.053 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.772 12.702 0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.039 11.499 0.869 1.00 0.00 H new ATOM 146 N CYS A 9 -2.125 11.141 2.479 1.00 0.00 N ATOM 147 CA CYS A 9 -0.771 11.585 2.781 1.00 0.00 C ATOM 148 C CYS A 9 0.253 10.630 2.178 1.00 0.00 C ATOM 149 O CYS A 9 1.457 10.772 2.396 1.00 0.00 O ATOM 150 CB CYS A 9 -0.571 11.666 4.293 1.00 0.00 C ATOM 151 SG CYS A 9 -1.540 12.962 5.098 1.00 0.00 S ATOM 0 H CYS A 9 -2.624 10.742 3.274 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.628 12.574 2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.832 10.705 4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.486 11.836 4.500 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.727 13.008 4.569 1.00 0.00 H new ATOM 157 N GLY A 10 -0.239 9.645 1.434 1.00 0.00 N ATOM 158 CA GLY A 10 0.631 8.645 0.848 1.00 0.00 C ATOM 159 C GLY A 10 0.930 7.532 1.829 1.00 0.00 C ATOM 160 O GLY A 10 1.882 6.771 1.653 1.00 0.00 O ATOM 0 H GLY A 10 -1.230 9.522 1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.162 8.230 -0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.563 9.112 0.530 1.00 0.00 H new ATOM 164 N ARG A 11 0.142 7.482 2.900 1.00 0.00 N ATOM 165 CA ARG A 11 0.317 6.471 3.939 1.00 0.00 C ATOM 166 C ARG A 11 -0.292 5.138 3.521 1.00 0.00 C ATOM 167 O ARG A 11 -0.641 4.942 2.358 1.00 0.00 O ATOM 168 CB ARG A 11 -0.309 6.943 5.253 1.00 0.00 C ATOM 169 CG ARG A 11 0.056 8.370 5.625 1.00 0.00 C ATOM 170 CD ARG A 11 -0.058 8.601 7.123 1.00 0.00 C ATOM 171 NE ARG A 11 0.717 9.760 7.560 1.00 0.00 N ATOM 172 CZ ARG A 11 1.857 9.672 8.238 1.00 0.00 C ATOM 173 NH1 ARG A 11 2.355 8.485 8.555 1.00 0.00 N ATOM 174 NH2 ARG A 11 2.501 10.774 8.599 1.00 0.00 N ATOM 0 H ARG A 11 -0.626 8.131 3.071 1.00 0.00 H new ATOM 0 HA ARG A 11 1.387 6.326 4.085 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.393 6.862 5.178 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.006 6.276 6.055 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.074 8.583 5.299 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.599 9.064 5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.105 8.744 7.389 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.287 7.714 7.654 1.00 0.00 H new ATOM 0 HE ARG A 11 0.363 10.689 7.332 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.863 7.635 8.279 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.230 8.421 9.075 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.121 11.689 8.356 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.376 10.706 9.119 1.00 0.00 H new ATOM 188 N ALA A 12 -0.407 4.223 4.479 1.00 0.00 N ATOM 189 CA ALA A 12 -0.987 2.910 4.221 1.00 0.00 C ATOM 190 C ALA A 12 -1.489 2.272 5.513 1.00 0.00 C ATOM 191 O ALA A 12 -0.919 2.491 6.583 1.00 0.00 O ATOM 192 CB ALA A 12 0.032 2.006 3.547 1.00 0.00 C ATOM 0 H ALA A 12 -0.105 4.368 5.443 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.838 3.040 3.553 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.415 1.029 3.361 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.342 2.450 2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.900 1.890 4.195 1.00 0.00 H new ATOM 198 N LEU A 13 -2.551 1.477 5.411 1.00 0.00 N ATOM 199 CA LEU A 13 -3.109 0.803 6.580 1.00 0.00 C ATOM 200 C LEU A 13 -3.603 -0.601 6.227 1.00 0.00 C ATOM 201 O LEU A 13 -3.523 -1.026 5.074 1.00 0.00 O ATOM 202 CB LEU A 13 -4.253 1.627 7.173 1.00 0.00 C ATOM 203 CG LEU A 13 -3.824 2.710 8.166 1.00 0.00 C ATOM 204 CD1 LEU A 13 -4.618 3.987 7.935 1.00 0.00 C ATOM 205 CD2 LEU A 13 -3.999 2.222 9.595 1.00 0.00 C ATOM 0 H LEU A 13 -3.040 1.284 4.537 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.316 0.708 7.321 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.801 2.099 6.358 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.946 0.951 7.673 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.768 2.928 8.005 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.301 4.747 8.649 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.442 4.346 6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.681 3.784 8.069 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.689 3.005 10.287 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.047 1.977 9.770 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.387 1.334 9.754 1.00 0.00 H new ATOM 217 N TYR A 14 -4.107 -1.316 7.232 1.00 0.00 N ATOM 218 CA TYR A 14 -4.604 -2.677 7.040 1.00 0.00 C ATOM 219 C TYR A 14 -5.924 -2.886 7.781 1.00 0.00 C ATOM 220 O TYR A 14 -6.096 -2.416 8.906 1.00 0.00 O ATOM 221 CB TYR A 14 -3.567 -3.690 7.530 1.00 0.00 C ATOM 222 CG TYR A 14 -3.149 -3.489 8.970 1.00 0.00 C ATOM 223 CD1 TYR A 14 -2.190 -2.543 9.311 1.00 0.00 C ATOM 224 CD2 TYR A 14 -3.708 -4.250 9.989 1.00 0.00 C ATOM 225 CE1 TYR A 14 -1.805 -2.357 10.626 1.00 0.00 C ATOM 226 CE2 TYR A 14 -3.329 -4.070 11.306 1.00 0.00 C ATOM 227 CZ TYR A 14 -2.377 -3.123 11.619 1.00 0.00 C ATOM 228 OH TYR A 14 -1.995 -2.943 12.928 1.00 0.00 O ATOM 0 H TYR A 14 -4.182 -0.974 8.190 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.779 -2.828 5.975 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.973 -4.695 7.416 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.684 -3.629 6.893 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.738 -1.943 8.536 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.452 -4.995 9.748 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.060 -1.615 10.874 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.776 -4.668 12.086 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.494 -3.561 13.502 1.00 0.00 H new ATOM 238 N SER A 15 -6.854 -3.595 7.143 1.00 0.00 N ATOM 239 CA SER A 15 -8.154 -3.874 7.747 1.00 0.00 C ATOM 240 C SER A 15 -8.772 -5.135 7.152 1.00 0.00 C ATOM 241 O SER A 15 -8.125 -5.851 6.390 1.00 0.00 O ATOM 242 CB SER A 15 -9.101 -2.691 7.548 1.00 0.00 C ATOM 243 OG SER A 15 -10.132 -2.693 8.520 1.00 0.00 O ATOM 0 H SER A 15 -6.731 -3.986 6.209 1.00 0.00 H new ATOM 0 HA SER A 15 -8.000 -4.032 8.814 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.540 -1.758 7.610 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.538 -2.735 6.550 1.00 0.00 H new ATOM 0 HG SER A 15 -10.723 -1.925 8.372 1.00 0.00 H new ATOM 249 N ARG A 16 -10.022 -5.407 7.512 1.00 0.00 N ATOM 250 CA ARG A 16 -10.723 -6.579 7.000 1.00 0.00 C ATOM 251 C ARG A 16 -11.173 -6.359 5.559 1.00 0.00 C ATOM 252 O ARG A 16 -11.468 -5.234 5.154 1.00 0.00 O ATOM 253 CB ARG A 16 -11.928 -6.911 7.881 1.00 0.00 C ATOM 254 CG ARG A 16 -13.077 -5.925 7.746 1.00 0.00 C ATOM 255 CD ARG A 16 -14.388 -6.639 7.464 1.00 0.00 C ATOM 256 NE ARG A 16 -15.001 -7.162 8.682 1.00 0.00 N ATOM 257 CZ ARG A 16 -15.751 -8.260 8.721 1.00 0.00 C ATOM 258 NH1 ARG A 16 -15.983 -8.947 7.610 1.00 0.00 N ATOM 259 NH2 ARG A 16 -16.272 -8.671 9.868 1.00 0.00 N ATOM 0 H ARG A 16 -10.569 -4.834 8.154 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.030 -7.420 7.020 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -12.287 -7.909 7.629 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.608 -6.941 8.922 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -13.168 -5.342 8.662 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.863 -5.222 6.941 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -15.079 -5.950 6.978 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -14.212 -7.458 6.767 1.00 0.00 H new ATOM 0 HE ARG A 16 -14.845 -6.656 9.554 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -15.586 -8.633 6.724 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -16.558 -9.789 7.642 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -16.098 -8.145 10.725 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -16.847 -9.513 9.894 1.00 0.00 H new ATOM 273 N GLU A 17 -11.213 -7.441 4.786 1.00 0.00 N ATOM 274 CA GLU A 17 -11.626 -7.376 3.389 1.00 0.00 C ATOM 275 C GLU A 17 -13.010 -6.749 3.248 1.00 0.00 C ATOM 276 O GLU A 17 -14.013 -7.345 3.643 1.00 0.00 O ATOM 277 CB GLU A 17 -11.625 -8.775 2.770 1.00 0.00 C ATOM 278 CG GLU A 17 -11.301 -8.784 1.285 1.00 0.00 C ATOM 279 CD GLU A 17 -12.538 -8.913 0.419 1.00 0.00 C ATOM 280 OE1 GLU A 17 -13.368 -7.978 0.427 1.00 0.00 O ATOM 281 OE2 GLU A 17 -12.679 -9.946 -0.266 1.00 0.00 O ATOM 0 H GLU A 17 -10.963 -8.377 5.106 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.911 -6.747 2.860 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.899 -9.395 3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.603 -9.231 2.923 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.775 -7.865 1.026 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.624 -9.610 1.070 1.00 0.00 H new ATOM 288 N GLY A 18 -13.059 -5.553 2.669 1.00 0.00 N ATOM 289 CA GLY A 18 -14.328 -4.877 2.473 1.00 0.00 C ATOM 290 C GLY A 18 -14.236 -3.379 2.693 1.00 0.00 C ATOM 291 O GLY A 18 -15.203 -2.654 2.461 1.00 0.00 O ATOM 0 H GLY A 18 -12.244 -5.041 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -14.685 -5.070 1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.067 -5.295 3.157 1.00 0.00 H new ATOM 295 N ALA A 19 -13.078 -2.918 3.157 1.00 0.00 N ATOM 296 CA ALA A 19 -12.872 -1.497 3.410 1.00 0.00 C ATOM 297 C ALA A 19 -12.696 -0.725 2.109 1.00 0.00 C ATOM 298 O ALA A 19 -11.719 -0.919 1.386 1.00 0.00 O ATOM 299 CB ALA A 19 -11.671 -1.288 4.319 1.00 0.00 C ATOM 0 H ALA A 19 -12.271 -3.506 3.365 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.761 -1.113 3.910 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -11.531 -0.222 4.498 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.840 -1.796 5.268 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.779 -1.696 3.843 1.00 0.00 H new ATOM 305 N LYS A 20 -13.651 0.149 1.818 1.00 0.00 N ATOM 306 CA LYS A 20 -13.604 0.965 0.613 1.00 0.00 C ATOM 307 C LYS A 20 -12.849 2.261 0.875 1.00 0.00 C ATOM 308 O LYS A 20 -11.989 2.665 0.091 1.00 0.00 O ATOM 309 CB LYS A 20 -15.022 1.277 0.126 1.00 0.00 C ATOM 310 CG LYS A 20 -15.966 0.086 0.193 1.00 0.00 C ATOM 311 CD LYS A 20 -16.624 -0.030 1.559 1.00 0.00 C ATOM 312 CE LYS A 20 -18.111 0.269 1.490 1.00 0.00 C ATOM 313 NZ LYS A 20 -18.819 -0.647 0.554 1.00 0.00 N ATOM 0 H LYS A 20 -14.471 0.311 2.403 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.079 0.404 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.432 2.089 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.973 1.634 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -16.734 0.186 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.415 -0.829 -0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -16.472 -1.035 1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.145 0.660 2.254 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -18.546 0.178 2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -18.259 1.300 1.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.812 -0.744 0.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.780 -0.257 -0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -18.361 -1.581 0.569 1.00 0.00 H new ATOM 327 N THR A 21 -13.186 2.913 1.983 1.00 0.00 N ATOM 328 CA THR A 21 -12.541 4.163 2.361 1.00 0.00 C ATOM 329 C THR A 21 -12.452 4.292 3.876 1.00 0.00 C ATOM 330 O THR A 21 -13.470 4.400 4.561 1.00 0.00 O ATOM 331 CB THR A 21 -13.313 5.349 1.781 1.00 0.00 C ATOM 332 OG1 THR A 21 -14.592 4.943 1.331 1.00 0.00 O ATOM 333 CG2 THR A 21 -12.604 6.014 0.621 1.00 0.00 C ATOM 0 H THR A 21 -13.903 2.595 2.635 1.00 0.00 H new ATOM 0 HA THR A 21 -11.529 4.161 1.956 1.00 0.00 H new ATOM 0 HB THR A 21 -13.393 6.069 2.596 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.071 5.716 0.965 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.205 6.847 0.257 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.633 6.384 0.952 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.462 5.290 -0.182 1.00 0.00 H new ATOM 341 N ARG A 22 -11.229 4.304 4.393 1.00 0.00 N ATOM 342 CA ARG A 22 -11.007 4.441 5.826 1.00 0.00 C ATOM 343 C ARG A 22 -10.949 5.915 6.212 1.00 0.00 C ATOM 344 O ARG A 22 -11.346 6.780 5.433 1.00 0.00 O ATOM 345 CB ARG A 22 -9.710 3.739 6.232 1.00 0.00 C ATOM 346 CG ARG A 22 -9.914 2.633 7.255 1.00 0.00 C ATOM 347 CD ARG A 22 -9.332 3.011 8.607 1.00 0.00 C ATOM 348 NE ARG A 22 -8.520 1.938 9.171 1.00 0.00 N ATOM 349 CZ ARG A 22 -8.819 1.300 10.298 1.00 0.00 C ATOM 350 NH1 ARG A 22 -9.910 1.627 10.980 1.00 0.00 N ATOM 351 NH2 ARG A 22 -8.029 0.335 10.746 1.00 0.00 N ATOM 0 H ARG A 22 -10.376 4.220 3.840 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.838 3.972 6.353 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.240 3.319 5.343 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.019 4.477 6.639 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.979 2.426 7.361 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.445 1.716 6.899 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.724 3.909 8.502 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.142 3.253 9.295 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.674 1.662 8.672 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.521 2.369 10.639 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.137 1.136 11.845 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.189 0.080 10.226 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.260 -0.153 11.611 1.00 0.00 H new ATOM 365 N LYS A 23 -10.463 6.200 7.416 1.00 0.00 N ATOM 366 CA LYS A 23 -10.371 7.574 7.884 1.00 0.00 C ATOM 367 C LYS A 23 -9.215 7.745 8.859 1.00 0.00 C ATOM 368 O LYS A 23 -8.948 6.872 9.684 1.00 0.00 O ATOM 369 CB LYS A 23 -11.681 7.993 8.554 1.00 0.00 C ATOM 370 CG LYS A 23 -11.768 9.480 8.853 1.00 0.00 C ATOM 371 CD LYS A 23 -13.197 9.906 9.147 1.00 0.00 C ATOM 372 CE LYS A 23 -13.631 9.477 10.539 1.00 0.00 C ATOM 373 NZ LYS A 23 -14.257 10.596 11.297 1.00 0.00 N ATOM 0 H LYS A 23 -10.129 5.501 8.080 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.188 8.212 7.019 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.514 7.712 7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.796 7.437 9.485 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.133 9.718 9.706 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.386 10.046 8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.281 10.989 9.056 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.867 9.471 8.406 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.339 8.652 10.460 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.767 9.104 11.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.539 10.261 12.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.574 11.374 11.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.096 10.935 10.785 1.00 0.00 H new ATOM 387 N CYS A 24 -8.536 8.882 8.760 1.00 0.00 N ATOM 388 CA CYS A 24 -7.419 9.184 9.640 1.00 0.00 C ATOM 389 C CYS A 24 -7.875 10.073 10.787 1.00 0.00 C ATOM 390 O CYS A 24 -8.481 11.123 10.571 1.00 0.00 O ATOM 391 CB CYS A 24 -6.295 9.866 8.860 1.00 0.00 C ATOM 392 SG CYS A 24 -4.680 9.076 9.048 1.00 0.00 S ATOM 0 H CYS A 24 -8.742 9.610 8.076 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.040 8.248 10.051 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.559 9.881 7.803 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.220 10.904 9.185 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.796 9.724 8.349 1.00 0.00 H new ATOM 398 N VAL A 25 -7.596 9.637 12.008 1.00 0.00 N ATOM 399 CA VAL A 25 -7.991 10.381 13.196 1.00 0.00 C ATOM 400 C VAL A 25 -7.208 11.683 13.305 1.00 0.00 C ATOM 401 O VAL A 25 -7.609 12.606 14.014 1.00 0.00 O ATOM 402 CB VAL A 25 -7.778 9.547 14.473 1.00 0.00 C ATOM 403 CG1 VAL A 25 -8.714 10.009 15.579 1.00 0.00 C ATOM 404 CG2 VAL A 25 -7.977 8.068 14.176 1.00 0.00 C ATOM 0 H VAL A 25 -7.096 8.769 12.202 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.053 10.608 13.098 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.754 9.694 14.817 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.547 9.407 16.472 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.519 11.057 15.806 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.748 9.895 15.252 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.823 7.490 15.087 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.990 7.904 13.808 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.260 7.749 13.419 1.00 0.00 H new ATOM 414 N CYS A 26 -6.097 11.754 12.581 1.00 0.00 N ATOM 415 CA CYS A 26 -5.260 12.949 12.578 1.00 0.00 C ATOM 416 C CYS A 26 -5.972 14.106 11.882 1.00 0.00 C ATOM 417 O CYS A 26 -5.773 15.270 12.231 1.00 0.00 O ATOM 418 CB CYS A 26 -3.927 12.663 11.884 1.00 0.00 C ATOM 419 SG CYS A 26 -2.594 13.792 12.351 1.00 0.00 S ATOM 0 H CYS A 26 -5.754 10.998 11.988 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.068 13.232 13.613 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.621 11.642 12.114 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.073 12.716 10.805 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.508 13.468 11.714 1.00 0.00 H new ATOM 425 N GLY A 27 -6.804 13.775 10.898 1.00 0.00 N ATOM 426 CA GLY A 27 -7.538 14.794 10.169 1.00 0.00 C ATOM 427 C GLY A 27 -7.486 14.584 8.668 1.00 0.00 C ATOM 428 O GLY A 27 -7.040 15.461 7.928 1.00 0.00 O ATOM 0 H GLY A 27 -6.983 12.818 10.593 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.577 14.793 10.497 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.128 15.775 10.410 1.00 0.00 H new ATOM 432 N ARG A 28 -7.950 13.419 8.216 1.00 0.00 N ATOM 433 CA ARG A 28 -7.955 13.088 6.791 1.00 0.00 C ATOM 434 C ARG A 28 -8.742 11.807 6.531 1.00 0.00 C ATOM 435 O ARG A 28 -9.480 11.333 7.395 1.00 0.00 O ATOM 436 CB ARG A 28 -6.525 12.925 6.253 1.00 0.00 C ATOM 437 CG ARG A 28 -5.465 12.730 7.327 1.00 0.00 C ATOM 438 CD ARG A 28 -4.250 13.606 7.073 1.00 0.00 C ATOM 439 NE ARG A 28 -4.024 14.561 8.154 1.00 0.00 N ATOM 440 CZ ARG A 28 -3.725 15.842 7.956 1.00 0.00 C ATOM 441 NH1 ARG A 28 -3.620 16.319 6.723 1.00 0.00 N ATOM 442 NH2 ARG A 28 -3.533 16.648 8.992 1.00 0.00 N ATOM 0 H ARG A 28 -8.328 12.687 8.818 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.436 13.915 6.269 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.500 12.071 5.576 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.269 13.806 5.664 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.887 12.965 8.304 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.161 11.684 7.355 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.368 12.976 6.956 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.383 14.146 6.135 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.100 14.227 9.115 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.769 15.703 5.924 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.391 17.302 6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.615 16.286 9.942 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.304 17.630 8.839 1.00 0.00 H new ATOM 456 N THR A 29 -8.583 11.255 5.331 1.00 0.00 N ATOM 457 CA THR A 29 -9.281 10.033 4.946 1.00 0.00 C ATOM 458 C THR A 29 -8.360 9.109 4.154 1.00 0.00 C ATOM 459 O THR A 29 -7.570 9.566 3.326 1.00 0.00 O ATOM 460 CB THR A 29 -10.521 10.377 4.115 1.00 0.00 C ATOM 461 OG1 THR A 29 -11.459 11.098 4.894 1.00 0.00 O ATOM 462 CG2 THR A 29 -11.228 9.164 3.550 1.00 0.00 C ATOM 0 H THR A 29 -7.975 11.637 4.607 1.00 0.00 H new ATOM 0 HA THR A 29 -9.591 9.514 5.853 1.00 0.00 H new ATOM 0 HB THR A 29 -10.151 10.976 3.283 1.00 0.00 H new ATOM 0 HG1 THR A 29 -12.244 11.311 4.347 1.00 0.00 H new ATOM 0 HG21 THR A 29 -12.096 9.484 2.974 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.545 8.614 2.903 1.00 0.00 H new ATOM 0 HG23 THR A 29 -11.553 8.519 4.366 1.00 0.00 H new ATOM 470 N VAL A 30 -8.458 7.809 4.419 1.00 0.00 N ATOM 471 CA VAL A 30 -7.627 6.826 3.733 1.00 0.00 C ATOM 472 C VAL A 30 -8.380 6.168 2.584 1.00 0.00 C ATOM 473 O VAL A 30 -9.343 5.435 2.796 1.00 0.00 O ATOM 474 CB VAL A 30 -7.127 5.738 4.699 1.00 0.00 C ATOM 475 CG1 VAL A 30 -6.102 4.848 4.015 1.00 0.00 C ATOM 476 CG2 VAL A 30 -6.541 6.371 5.948 1.00 0.00 C ATOM 0 H VAL A 30 -9.103 7.413 5.103 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.769 7.366 3.334 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.974 5.118 4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.760 4.084 4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.557 4.369 3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.254 5.452 3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.191 5.589 6.622 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.705 7.013 5.672 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.306 6.966 6.448 1.00 0.00 H new ATOM 486 N ASN A 31 -7.942 6.456 1.366 1.00 0.00 N ATOM 487 CA ASN A 31 -8.571 5.897 0.173 1.00 0.00 C ATOM 488 C ASN A 31 -7.862 4.625 -0.283 1.00 0.00 C ATOM 489 O ASN A 31 -6.687 4.658 -0.651 1.00 0.00 O ATOM 490 CB ASN A 31 -8.563 6.927 -0.958 1.00 0.00 C ATOM 491 CG ASN A 31 -9.604 6.633 -2.018 1.00 0.00 C ATOM 492 OD1 ASN A 31 -9.318 5.976 -3.019 1.00 0.00 O ATOM 493 ND2 ASN A 31 -10.821 7.120 -1.805 1.00 0.00 N ATOM 0 H ASN A 31 -7.153 7.074 1.176 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.600 5.643 0.426 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.742 7.919 -0.543 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.576 6.948 -1.419 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.563 6.955 -2.485 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.014 7.659 -0.961 1.00 0.00 H new ATOM 500 N VAL A 32 -8.572 3.499 -0.250 1.00 0.00 N ATOM 501 CA VAL A 32 -7.998 2.237 -0.703 1.00 0.00 C ATOM 502 C VAL A 32 -7.709 2.288 -2.203 1.00 0.00 C ATOM 503 O VAL A 32 -7.780 3.353 -2.817 1.00 0.00 O ATOM 504 CB VAL A 32 -8.901 1.027 -0.362 1.00 0.00 C ATOM 505 CG1 VAL A 32 -9.484 1.177 1.035 1.00 0.00 C ATOM 506 CG2 VAL A 32 -10.010 0.840 -1.388 1.00 0.00 C ATOM 0 H VAL A 32 -9.534 3.436 0.082 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.060 2.098 -0.166 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.278 0.133 -0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.116 0.318 1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.675 1.232 1.763 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.079 2.089 1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.620 -0.020 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.633 1.734 -1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.571 0.672 -2.372 1.00 0.00 H new ATOM 516 N LYS A 33 -7.373 1.143 -2.788 1.00 0.00 N ATOM 517 CA LYS A 33 -7.069 1.077 -4.214 1.00 0.00 C ATOM 518 C LYS A 33 -8.240 1.592 -5.049 1.00 0.00 C ATOM 519 O LYS A 33 -9.271 1.996 -4.510 1.00 0.00 O ATOM 520 CB LYS A 33 -6.734 -0.361 -4.618 1.00 0.00 C ATOM 521 CG LYS A 33 -5.294 -0.549 -5.066 1.00 0.00 C ATOM 522 CD LYS A 33 -5.057 0.036 -6.449 1.00 0.00 C ATOM 523 CE LYS A 33 -4.911 -1.054 -7.499 1.00 0.00 C ATOM 524 NZ LYS A 33 -4.677 -0.489 -8.857 1.00 0.00 N ATOM 0 H LYS A 33 -7.304 0.250 -2.299 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.205 1.714 -4.404 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.932 -1.022 -3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.399 -0.667 -5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.624 -0.073 -4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.050 -1.611 -5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.887 0.690 -6.715 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.158 0.652 -6.435 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.082 -1.708 -7.230 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.811 -1.669 -7.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.634 -1.262 -9.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.455 0.155 -9.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.778 0.035 -8.865 1.00 0.00 H new ATOM 538 N ASP A 34 -8.083 1.555 -6.368 1.00 0.00 N ATOM 539 CA ASP A 34 -9.130 2.014 -7.272 1.00 0.00 C ATOM 540 C ASP A 34 -10.068 0.867 -7.619 1.00 0.00 C ATOM 541 O ASP A 34 -11.290 1.017 -7.577 1.00 0.00 O ATOM 542 CB ASP A 34 -8.515 2.593 -8.549 1.00 0.00 C ATOM 543 CG ASP A 34 -9.473 3.508 -9.288 1.00 0.00 C ATOM 544 OD1 ASP A 34 -9.504 4.715 -8.971 1.00 0.00 O ATOM 545 OD2 ASP A 34 -10.191 3.016 -10.184 1.00 0.00 O ATOM 0 H ASP A 34 -7.243 1.213 -6.834 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.701 2.796 -6.771 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.611 3.146 -8.295 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.215 1.777 -9.207 1.00 0.00 H new ATOM 550 N ARG A 35 -9.489 -0.283 -7.939 1.00 0.00 N ATOM 551 CA ARG A 35 -10.273 -1.470 -8.248 1.00 0.00 C ATOM 552 C ARG A 35 -10.640 -2.207 -6.959 1.00 0.00 C ATOM 553 O ARG A 35 -11.483 -1.742 -6.192 1.00 0.00 O ATOM 554 CB ARG A 35 -9.503 -2.392 -9.201 1.00 0.00 C ATOM 555 CG ARG A 35 -7.996 -2.371 -8.993 1.00 0.00 C ATOM 556 CD ARG A 35 -7.247 -2.402 -10.317 1.00 0.00 C ATOM 557 NE ARG A 35 -7.954 -1.678 -11.370 1.00 0.00 N ATOM 558 CZ ARG A 35 -7.630 -0.451 -11.769 1.00 0.00 C ATOM 559 NH1 ARG A 35 -6.614 0.187 -11.205 1.00 0.00 N ATOM 560 NH2 ARG A 35 -8.323 0.138 -12.734 1.00 0.00 N ATOM 0 H ARG A 35 -8.479 -0.418 -7.991 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.193 -1.163 -8.746 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.864 -3.413 -9.074 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.723 -2.102 -10.228 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.717 -1.475 -8.438 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.700 -3.227 -8.387 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.257 -1.967 -10.182 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.101 -3.437 -10.626 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.741 -2.140 -11.826 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.078 -0.263 -10.463 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.368 1.128 -11.513 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.105 -0.350 -13.171 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.074 1.079 -13.039 1.00 0.00 H new ATOM 574 N ARG A 36 -10.003 -3.351 -6.720 1.00 0.00 N ATOM 575 CA ARG A 36 -10.261 -4.127 -5.513 1.00 0.00 C ATOM 576 C ARG A 36 -9.576 -3.502 -4.298 1.00 0.00 C ATOM 577 O ARG A 36 -10.123 -2.601 -3.662 1.00 0.00 O ATOM 578 CB ARG A 36 -9.792 -5.573 -5.703 1.00 0.00 C ATOM 579 CG ARG A 36 -10.103 -6.139 -7.079 1.00 0.00 C ATOM 580 CD ARG A 36 -11.221 -7.169 -7.020 1.00 0.00 C ATOM 581 NE ARG A 36 -10.938 -8.332 -7.858 1.00 0.00 N ATOM 582 CZ ARG A 36 -11.859 -8.961 -8.582 1.00 0.00 C ATOM 583 NH1 ARG A 36 -13.117 -8.542 -8.571 1.00 0.00 N ATOM 584 NH2 ARG A 36 -11.521 -10.011 -9.319 1.00 0.00 N ATOM 0 H ARG A 36 -9.307 -3.759 -7.345 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.336 -4.124 -5.332 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.716 -5.622 -5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.263 -6.201 -4.946 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.388 -5.329 -7.750 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.206 -6.598 -7.496 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.363 -7.491 -5.988 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.155 -6.709 -7.342 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.980 -8.681 -7.889 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.381 -7.735 -8.006 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.821 -9.027 -9.128 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.554 -10.336 -9.330 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.228 -10.493 -9.874 1.00 0.00 H new ATOM 598 N ILE A 37 -8.382 -3.996 -3.976 1.00 0.00 N ATOM 599 CA ILE A 37 -7.626 -3.508 -2.827 1.00 0.00 C ATOM 600 C ILE A 37 -6.132 -3.746 -3.028 1.00 0.00 C ATOM 601 O ILE A 37 -5.732 -4.675 -3.730 1.00 0.00 O ATOM 602 CB ILE A 37 -8.105 -4.199 -1.524 1.00 0.00 C ATOM 603 CG1 ILE A 37 -8.939 -3.224 -0.682 1.00 0.00 C ATOM 604 CG2 ILE A 37 -6.933 -4.752 -0.716 1.00 0.00 C ATOM 605 CD1 ILE A 37 -8.117 -2.245 0.129 1.00 0.00 C ATOM 0 H ILE A 37 -7.916 -4.738 -4.499 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.800 -2.436 -2.737 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.732 -5.045 -1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.601 -2.665 -1.343 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.573 -3.797 -0.005 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.308 -5.229 0.190 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -6.392 -5.485 -1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.261 -3.938 -0.446 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.782 -1.593 0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -7.474 -2.793 0.818 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.502 -1.644 -0.541 1.00 0.00 H new ATOM 617 N PHE A 38 -5.313 -2.914 -2.396 1.00 0.00 N ATOM 618 CA PHE A 38 -3.867 -3.056 -2.484 1.00 0.00 C ATOM 619 C PHE A 38 -3.356 -3.940 -1.354 1.00 0.00 C ATOM 620 O PHE A 38 -3.941 -3.978 -0.275 1.00 0.00 O ATOM 621 CB PHE A 38 -3.189 -1.684 -2.423 1.00 0.00 C ATOM 622 CG PHE A 38 -1.903 -1.611 -3.199 1.00 0.00 C ATOM 623 CD1 PHE A 38 -0.756 -2.232 -2.730 1.00 0.00 C ATOM 624 CD2 PHE A 38 -1.841 -0.915 -4.395 1.00 0.00 C ATOM 625 CE1 PHE A 38 0.427 -2.165 -3.441 1.00 0.00 C ATOM 626 CE2 PHE A 38 -0.660 -0.844 -5.111 1.00 0.00 C ATOM 627 CZ PHE A 38 0.474 -1.470 -4.633 1.00 0.00 C ATOM 0 H PHE A 38 -5.626 -2.135 -1.817 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.623 -3.524 -3.438 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.878 -0.931 -2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.989 -1.433 -1.381 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.787 -2.775 -1.797 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.725 -0.422 -4.773 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.313 -2.655 -3.065 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.625 -0.299 -6.043 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.397 -1.416 -5.191 1.00 0.00 H new ATOM 637 N GLY A 39 -2.280 -4.670 -1.617 1.00 0.00 N ATOM 638 CA GLY A 39 -1.708 -5.547 -0.614 1.00 0.00 C ATOM 639 C GLY A 39 -2.740 -6.451 0.034 1.00 0.00 C ATOM 640 O GLY A 39 -3.355 -6.085 1.034 1.00 0.00 O ATOM 0 H GLY A 39 -1.791 -4.670 -2.512 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.932 -6.160 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.225 -4.945 0.155 1.00 0.00 H new ATOM 644 N ARG A 40 -2.936 -7.630 -0.541 1.00 0.00 N ATOM 645 CA ARG A 40 -3.876 -8.595 0.007 1.00 0.00 C ATOM 646 C ARG A 40 -3.155 -9.531 0.964 1.00 0.00 C ATOM 647 O ARG A 40 -2.595 -10.547 0.555 1.00 0.00 O ATOM 648 CB ARG A 40 -4.537 -9.396 -1.114 1.00 0.00 C ATOM 649 CG ARG A 40 -5.994 -9.734 -0.847 1.00 0.00 C ATOM 650 CD ARG A 40 -6.837 -8.481 -0.676 1.00 0.00 C ATOM 651 NE ARG A 40 -8.250 -8.732 -0.946 1.00 0.00 N ATOM 652 CZ ARG A 40 -8.846 -8.434 -2.096 1.00 0.00 C ATOM 653 NH1 ARG A 40 -8.154 -7.875 -3.080 1.00 0.00 N ATOM 654 NH2 ARG A 40 -10.136 -8.695 -2.265 1.00 0.00 N ATOM 0 H ARG A 40 -2.456 -7.940 -1.386 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.653 -8.057 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.469 -8.829 -2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.980 -10.321 -1.264 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.387 -10.328 -1.672 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.067 -10.348 0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.723 -8.103 0.340 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.472 -7.704 -1.347 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.812 -9.160 -0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.162 -7.673 -2.955 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.614 -7.647 -3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.672 -9.125 -1.511 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.591 -8.465 -3.148 1.00 0.00 H new ATOM 668 N ALA A 41 -3.136 -9.155 2.236 1.00 0.00 N ATOM 669 CA ALA A 41 -2.432 -9.927 3.247 1.00 0.00 C ATOM 670 C ALA A 41 -3.348 -10.925 3.939 1.00 0.00 C ATOM 671 O ALA A 41 -4.271 -10.543 4.656 1.00 0.00 O ATOM 672 CB ALA A 41 -1.806 -8.994 4.269 1.00 0.00 C ATOM 0 H ALA A 41 -3.601 -8.319 2.591 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.649 -10.495 2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.281 -9.580 5.023 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.101 -8.329 3.770 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.586 -8.403 4.748 1.00 0.00 H new ATOM 678 N ASP A 42 -3.076 -12.207 3.733 1.00 0.00 N ATOM 679 CA ASP A 42 -3.848 -13.260 4.372 1.00 0.00 C ATOM 680 C ASP A 42 -3.321 -13.520 5.778 1.00 0.00 C ATOM 681 O ASP A 42 -4.078 -13.869 6.685 1.00 0.00 O ATOM 682 CB ASP A 42 -3.783 -14.546 3.543 1.00 0.00 C ATOM 683 CG ASP A 42 -5.022 -15.403 3.705 1.00 0.00 C ATOM 684 OD1 ASP A 42 -5.514 -15.528 4.846 1.00 0.00 O ATOM 685 OD2 ASP A 42 -5.500 -15.952 2.690 1.00 0.00 O ATOM 0 H ASP A 42 -2.326 -12.541 3.128 1.00 0.00 H new ATOM 0 HA ASP A 42 -4.887 -12.937 4.438 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.657 -14.290 2.491 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -2.906 -15.121 3.839 1.00 0.00 H new ATOM 690 N ASP A 43 -2.008 -13.379 5.940 1.00 0.00 N ATOM 691 CA ASP A 43 -1.366 -13.584 7.232 1.00 0.00 C ATOM 692 C ASP A 43 -1.311 -12.286 8.031 1.00 0.00 C ATOM 693 O ASP A 43 -1.030 -11.221 7.479 1.00 0.00 O ATOM 694 CB ASP A 43 0.049 -14.136 7.040 1.00 0.00 C ATOM 695 CG ASP A 43 0.204 -15.537 7.600 1.00 0.00 C ATOM 696 OD1 ASP A 43 -0.477 -15.857 8.598 1.00 0.00 O ATOM 697 OD2 ASP A 43 1.006 -16.314 7.041 1.00 0.00 O ATOM 0 H ASP A 43 -1.367 -13.123 5.189 1.00 0.00 H new ATOM 0 HA ASP A 43 -1.961 -14.306 7.791 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.292 -14.143 5.977 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.764 -13.472 7.526 1.00 0.00 H new ATOM 702 N PHE A 44 -1.571 -12.383 9.331 1.00 0.00 N ATOM 703 CA PHE A 44 -1.525 -11.217 10.207 1.00 0.00 C ATOM 704 C PHE A 44 -0.153 -10.553 10.151 1.00 0.00 C ATOM 705 O PHE A 44 -0.046 -9.330 10.054 1.00 0.00 O ATOM 706 CB PHE A 44 -1.847 -11.620 11.648 1.00 0.00 C ATOM 707 CG PHE A 44 -3.109 -12.422 11.785 1.00 0.00 C ATOM 708 CD1 PHE A 44 -4.341 -11.856 11.497 1.00 0.00 C ATOM 709 CD2 PHE A 44 -3.064 -13.739 12.211 1.00 0.00 C ATOM 710 CE1 PHE A 44 -5.504 -12.592 11.627 1.00 0.00 C ATOM 711 CE2 PHE A 44 -4.223 -14.480 12.342 1.00 0.00 C ATOM 712 CZ PHE A 44 -5.444 -13.905 12.050 1.00 0.00 C ATOM 0 H PHE A 44 -1.815 -13.255 9.801 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.273 -10.504 9.861 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.015 -12.199 12.048 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.932 -10.720 12.257 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -4.393 -10.829 11.167 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.112 -14.192 12.444 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -6.458 -12.141 11.398 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.174 -15.507 12.672 1.00 0.00 H new ATOM 0 HZ PHE A 44 -6.351 -14.482 12.152 1.00 0.00 H new ATOM 722 N GLU A 45 0.895 -11.370 10.214 1.00 0.00 N ATOM 723 CA GLU A 45 2.264 -10.868 10.174 1.00 0.00 C ATOM 724 C GLU A 45 2.577 -10.243 8.818 1.00 0.00 C ATOM 725 O GLU A 45 3.321 -9.266 8.732 1.00 0.00 O ATOM 726 CB GLU A 45 3.252 -11.999 10.466 1.00 0.00 C ATOM 727 CG GLU A 45 4.494 -11.544 11.213 1.00 0.00 C ATOM 728 CD GLU A 45 5.535 -12.638 11.337 1.00 0.00 C ATOM 729 OE1 GLU A 45 5.174 -13.756 11.766 1.00 0.00 O ATOM 730 OE2 GLU A 45 6.712 -12.381 11.006 1.00 0.00 O ATOM 0 H GLU A 45 0.821 -12.384 10.293 1.00 0.00 H new ATOM 0 HA GLU A 45 2.364 -10.099 10.940 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.748 -12.768 11.051 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.553 -12.460 9.525 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.931 -10.689 10.697 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.210 -11.204 12.209 1.00 0.00 H new ATOM 737 N GLU A 46 2.005 -10.812 7.763 1.00 0.00 N ATOM 738 CA GLU A 46 2.221 -10.307 6.413 1.00 0.00 C ATOM 739 C GLU A 46 1.573 -8.938 6.240 1.00 0.00 C ATOM 740 O GLU A 46 2.039 -8.115 5.453 1.00 0.00 O ATOM 741 CB GLU A 46 1.655 -11.284 5.381 1.00 0.00 C ATOM 742 CG GLU A 46 2.723 -12.041 4.609 1.00 0.00 C ATOM 743 CD GLU A 46 2.298 -13.453 4.258 1.00 0.00 C ATOM 744 OE1 GLU A 46 1.300 -13.607 3.524 1.00 0.00 O ATOM 745 OE2 GLU A 46 2.962 -14.405 4.720 1.00 0.00 O ATOM 0 H GLU A 46 1.389 -11.623 7.817 1.00 0.00 H new ATOM 0 HA GLU A 46 3.295 -10.208 6.256 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.009 -12.000 5.888 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.031 -10.734 4.677 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.958 -11.498 3.693 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.637 -12.077 5.201 1.00 0.00 H new ATOM 752 N ALA A 47 0.492 -8.707 6.978 1.00 0.00 N ATOM 753 CA ALA A 47 -0.223 -7.438 6.916 1.00 0.00 C ATOM 754 C ALA A 47 0.691 -6.272 7.282 1.00 0.00 C ATOM 755 O ALA A 47 0.811 -5.306 6.530 1.00 0.00 O ATOM 756 CB ALA A 47 -1.436 -7.468 7.833 1.00 0.00 C ATOM 0 H ALA A 47 0.091 -9.384 7.627 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.561 -7.292 5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.959 -6.514 7.776 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -2.107 -8.269 7.523 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.112 -7.643 8.859 1.00 0.00 H new ATOM 762 N SER A 48 1.328 -6.371 8.445 1.00 0.00 N ATOM 763 CA SER A 48 2.223 -5.321 8.923 1.00 0.00 C ATOM 764 C SER A 48 3.364 -5.074 7.941 1.00 0.00 C ATOM 765 O SER A 48 3.782 -3.934 7.738 1.00 0.00 O ATOM 766 CB SER A 48 2.788 -5.695 10.294 1.00 0.00 C ATOM 767 OG SER A 48 2.789 -4.580 11.167 1.00 0.00 O ATOM 0 H SER A 48 1.241 -7.169 9.075 1.00 0.00 H new ATOM 0 HA SER A 48 1.644 -4.401 9.009 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.195 -6.500 10.728 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.804 -6.073 10.181 1.00 0.00 H new ATOM 0 HG SER A 48 3.153 -4.846 12.037 1.00 0.00 H new ATOM 773 N GLU A 49 3.868 -6.147 7.340 1.00 0.00 N ATOM 774 CA GLU A 49 4.969 -6.044 6.390 1.00 0.00 C ATOM 775 C GLU A 49 4.520 -5.363 5.100 1.00 0.00 C ATOM 776 O GLU A 49 5.269 -4.593 4.500 1.00 0.00 O ATOM 777 CB GLU A 49 5.532 -7.433 6.077 1.00 0.00 C ATOM 778 CG GLU A 49 6.948 -7.644 6.589 1.00 0.00 C ATOM 779 CD GLU A 49 7.204 -9.071 7.032 1.00 0.00 C ATOM 780 OE1 GLU A 49 6.225 -9.780 7.349 1.00 0.00 O ATOM 781 OE2 GLU A 49 8.384 -9.480 7.063 1.00 0.00 O ATOM 0 H GLU A 49 3.531 -7.097 7.494 1.00 0.00 H new ATOM 0 HA GLU A 49 5.750 -5.435 6.846 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.879 -8.188 6.516 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.518 -7.587 4.998 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.657 -7.379 5.804 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.132 -6.970 7.426 1.00 0.00 H new ATOM 788 N LEU A 50 3.293 -5.654 4.680 1.00 0.00 N ATOM 789 CA LEU A 50 2.742 -5.074 3.462 1.00 0.00 C ATOM 790 C LEU A 50 2.500 -3.577 3.627 1.00 0.00 C ATOM 791 O LEU A 50 2.845 -2.783 2.754 1.00 0.00 O ATOM 792 CB LEU A 50 1.435 -5.776 3.091 1.00 0.00 C ATOM 793 CG LEU A 50 1.529 -6.734 1.903 1.00 0.00 C ATOM 794 CD1 LEU A 50 0.241 -7.526 1.753 1.00 0.00 C ATOM 795 CD2 LEU A 50 1.840 -5.968 0.627 1.00 0.00 C ATOM 0 H LEU A 50 2.661 -6.289 5.167 1.00 0.00 H new ATOM 0 HA LEU A 50 3.467 -5.216 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.080 -6.332 3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.684 -5.018 2.868 1.00 0.00 H new ATOM 0 HG LEU A 50 2.342 -7.436 2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.327 -8.202 0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.062 -8.104 2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.591 -6.841 1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.904 -6.664 -0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.049 -5.243 0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.791 -5.447 0.738 1.00 0.00 H new ATOM 807 N VAL A 51 1.909 -3.203 4.756 1.00 0.00 N ATOM 808 CA VAL A 51 1.608 -1.804 5.041 1.00 0.00 C ATOM 809 C VAL A 51 2.881 -0.977 5.178 1.00 0.00 C ATOM 810 O VAL A 51 2.939 0.164 4.721 1.00 0.00 O ATOM 811 CB VAL A 51 0.791 -1.664 6.336 1.00 0.00 C ATOM 812 CG1 VAL A 51 0.454 -0.205 6.605 1.00 0.00 C ATOM 813 CG2 VAL A 51 -0.472 -2.505 6.266 1.00 0.00 C ATOM 0 H VAL A 51 1.628 -3.851 5.492 1.00 0.00 H new ATOM 0 HA VAL A 51 1.025 -1.432 4.199 1.00 0.00 H new ATOM 0 HB VAL A 51 1.398 -2.030 7.164 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.124 -0.129 7.526 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.375 0.368 6.707 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.131 0.192 5.775 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.036 -2.392 7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -1.083 -2.174 5.426 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.204 -3.553 6.130 1.00 0.00 H new ATOM 823 N ARG A 52 3.892 -1.549 5.826 1.00 0.00 N ATOM 824 CA ARG A 52 5.157 -0.852 6.020 1.00 0.00 C ATOM 825 C ARG A 52 5.801 -0.541 4.678 1.00 0.00 C ATOM 826 O ARG A 52 6.265 0.575 4.443 1.00 0.00 O ATOM 827 CB ARG A 52 6.106 -1.694 6.875 1.00 0.00 C ATOM 828 CG ARG A 52 7.266 -0.903 7.458 1.00 0.00 C ATOM 829 CD ARG A 52 8.273 -1.812 8.143 1.00 0.00 C ATOM 830 NE ARG A 52 8.684 -2.921 7.285 1.00 0.00 N ATOM 831 CZ ARG A 52 9.347 -3.987 7.723 1.00 0.00 C ATOM 832 NH1 ARG A 52 9.673 -4.089 9.006 1.00 0.00 N ATOM 833 NH2 ARG A 52 9.683 -4.953 6.880 1.00 0.00 N ATOM 0 H ARG A 52 3.859 -2.488 6.223 1.00 0.00 H new ATOM 0 HA ARG A 52 4.957 0.085 6.539 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.541 -2.148 7.689 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.501 -2.509 6.268 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.761 -0.343 6.664 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.887 -0.174 8.174 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.150 -1.231 8.429 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.839 -2.206 9.062 1.00 0.00 H new ATOM 0 HE ARG A 52 8.449 -2.875 6.294 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.415 -3.349 9.658 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.182 -4.908 9.339 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.433 -4.879 5.894 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.192 -5.770 7.217 1.00 0.00 H new ATOM 847 N LYS A 53 5.803 -1.529 3.790 1.00 0.00 N ATOM 848 CA LYS A 53 6.340 -1.341 2.452 1.00 0.00 C ATOM 849 C LYS A 53 5.461 -0.370 1.678 1.00 0.00 C ATOM 850 O LYS A 53 5.949 0.436 0.884 1.00 0.00 O ATOM 851 CB LYS A 53 6.425 -2.680 1.716 1.00 0.00 C ATOM 852 CG LYS A 53 7.214 -2.614 0.419 1.00 0.00 C ATOM 853 CD LYS A 53 7.357 -3.987 -0.218 1.00 0.00 C ATOM 854 CE LYS A 53 8.205 -3.929 -1.478 1.00 0.00 C ATOM 855 NZ LYS A 53 7.381 -3.683 -2.693 1.00 0.00 N ATOM 0 H LYS A 53 5.440 -2.464 3.974 1.00 0.00 H new ATOM 0 HA LYS A 53 7.346 -0.928 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 53 6.885 -3.418 2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.416 -3.031 1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.716 -1.939 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 53 8.202 -2.198 0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 53 7.810 -4.675 0.496 1.00 0.00 H new ATOM 0 HD3 LYS A 53 6.370 -4.382 -0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.949 -3.139 -1.378 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.749 -4.867 -1.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 7.998 -3.651 -3.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.688 -4.450 -2.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 6.881 -2.776 -2.596 1.00 0.00 H new ATOM 869 N LEU A 54 4.155 -0.461 1.914 1.00 0.00 N ATOM 870 CA LEU A 54 3.193 0.426 1.276 1.00 0.00 C ATOM 871 C LEU A 54 3.348 1.851 1.798 1.00 0.00 C ATOM 872 O LEU A 54 2.958 2.813 1.137 1.00 0.00 O ATOM 873 CB LEU A 54 1.767 -0.072 1.530 1.00 0.00 C ATOM 874 CG LEU A 54 1.081 -0.740 0.335 1.00 0.00 C ATOM 875 CD1 LEU A 54 0.888 0.255 -0.798 1.00 0.00 C ATOM 876 CD2 LEU A 54 1.879 -1.947 -0.136 1.00 0.00 C ATOM 0 H LEU A 54 3.739 -1.145 2.546 1.00 0.00 H new ATOM 0 HA LEU A 54 3.384 0.426 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.790 -0.782 2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.157 0.772 1.852 1.00 0.00 H new ATOM 0 HG LEU A 54 0.098 -1.086 0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.399 -0.240 -1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.268 1.083 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.858 0.636 -1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.375 -2.407 -0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.878 -1.629 -0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.957 -2.671 0.675 1.00 0.00 H new ATOM 888 N GLN A 55 3.910 1.971 2.998 1.00 0.00 N ATOM 889 CA GLN A 55 4.106 3.270 3.631 1.00 0.00 C ATOM 890 C GLN A 55 5.146 4.097 2.883 1.00 0.00 C ATOM 891 O GLN A 55 5.583 3.728 1.793 1.00 0.00 O ATOM 892 CB GLN A 55 4.540 3.092 5.087 1.00 0.00 C ATOM 893 CG GLN A 55 3.386 3.137 6.075 1.00 0.00 C ATOM 894 CD GLN A 55 3.851 3.142 7.519 1.00 0.00 C ATOM 895 OE1 GLN A 55 5.046 3.051 7.799 1.00 0.00 O ATOM 896 NE2 GLN A 55 2.905 3.249 8.446 1.00 0.00 N ATOM 0 H GLN A 55 4.238 1.180 3.552 1.00 0.00 H new ATOM 0 HA GLN A 55 3.155 3.802 3.600 1.00 0.00 H new ATOM 0 HB2 GLN A 55 5.058 2.138 5.189 1.00 0.00 H new ATOM 0 HB3 GLN A 55 5.257 3.873 5.342 1.00 0.00 H new ATOM 0 HG2 GLN A 55 2.787 4.028 5.887 1.00 0.00 H new ATOM 0 HG3 GLN A 55 2.738 2.277 5.909 1.00 0.00 H new ATOM 0 HE21 GLN A 55 1.926 3.322 8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 55 3.158 3.258 9.434 1.00 0.00 H new