USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.01) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.0422) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc=-0.00339 (180deg=-0.0613) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 16 ASN : amide:sc= 0.124 K(o=0.12,f=-0.42) USER MOD Single : A 22 MET CE :methyl 173:sc= 0 (180deg=-0.0642) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.409 K(o=0.41,f=-4.1!) USER MOD Single : A 30 SER OG : rot 24:sc= 1.06 USER MOD Single : A 32 TYR OH : rot 16:sc= 1.06 USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0632) USER MOD Single : A 37 GLN : amide:sc= 0.559 K(o=0.56,f=-0.36) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 48 ASN : amide:sc=-0.00689 X(o=-0.0069,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.134 -11.055 -9.903 1.00 0.00 N ATOM 15 CA HIS A 2 -10.371 -11.634 -8.803 1.00 0.00 C ATOM 16 C HIS A 2 -9.079 -10.842 -8.597 1.00 0.00 C ATOM 17 O HIS A 2 -8.537 -10.282 -9.546 1.00 0.00 O ATOM 18 CB HIS A 2 -10.083 -13.113 -9.095 1.00 0.00 C ATOM 19 CG HIS A 2 -9.743 -13.922 -7.866 1.00 0.00 C ATOM 20 ND1 HIS A 2 -10.583 -14.915 -7.383 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.673 -13.908 -7.001 1.00 0.00 C ATOM 22 CE1 HIS A 2 -10.002 -15.437 -6.290 1.00 0.00 C ATOM 23 NE2 HIS A 2 -8.832 -14.865 -6.003 1.00 0.00 N ATOM 0 HA HIS A 2 -10.951 -11.578 -7.882 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.954 -13.554 -9.580 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.257 -13.180 -9.803 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.825 -13.245 -7.085 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -10.436 -16.235 -5.706 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -8.200 -15.079 -5.231 1.00 0.00 H new ATOM 31 N LEU A 3 -8.578 -10.807 -7.359 1.00 0.00 N ATOM 32 CA LEU A 3 -7.387 -10.062 -6.991 1.00 0.00 C ATOM 33 C LEU A 3 -6.162 -10.952 -7.187 1.00 0.00 C ATOM 34 O LEU A 3 -5.727 -11.632 -6.259 1.00 0.00 O ATOM 35 CB LEU A 3 -7.500 -9.602 -5.532 1.00 0.00 C ATOM 36 CG LEU A 3 -8.778 -8.804 -5.236 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.734 -8.367 -3.770 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.910 -7.586 -6.156 1.00 0.00 C ATOM 0 H LEU A 3 -9.001 -11.306 -6.577 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.286 -9.179 -7.622 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.468 -10.476 -4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.633 -8.989 -5.285 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.648 -9.434 -5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.632 -7.797 -3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.683 -9.247 -3.129 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.855 -7.745 -3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.826 -7.047 -5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.053 -6.927 -6.013 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.944 -7.916 -7.194 1.00 0.00 H new ATOM 50 N VAL A 4 -5.608 -10.940 -8.404 1.00 0.00 N ATOM 51 CA VAL A 4 -4.417 -11.710 -8.741 1.00 0.00 C ATOM 52 C VAL A 4 -3.194 -10.847 -8.453 1.00 0.00 C ATOM 53 O VAL A 4 -3.190 -9.659 -8.770 1.00 0.00 O ATOM 54 CB VAL A 4 -4.480 -12.203 -10.198 1.00 0.00 C ATOM 55 CG1 VAL A 4 -4.396 -11.074 -11.235 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.368 -13.223 -10.472 1.00 0.00 C ATOM 0 H VAL A 4 -5.978 -10.393 -9.182 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.352 -12.610 -8.129 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.459 -12.669 -10.308 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.447 -11.497 -12.238 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.227 -10.384 -11.090 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.454 -10.538 -11.114 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.430 -13.559 -11.507 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.397 -12.758 -10.299 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.486 -14.077 -9.805 1.00 0.00 H new ATOM 66 N LYS A 5 -2.167 -11.435 -7.829 1.00 0.00 N ATOM 67 CA LYS A 5 -0.987 -10.706 -7.399 1.00 0.00 C ATOM 68 C LYS A 5 -0.240 -10.136 -8.605 1.00 0.00 C ATOM 69 O LYS A 5 -0.088 -10.813 -9.622 1.00 0.00 O ATOM 70 CB LYS A 5 -0.101 -11.616 -6.542 1.00 0.00 C ATOM 71 CG LYS A 5 0.934 -10.784 -5.781 1.00 0.00 C ATOM 72 CD LYS A 5 1.761 -11.668 -4.846 1.00 0.00 C ATOM 73 CE LYS A 5 2.708 -10.783 -4.036 1.00 0.00 C ATOM 74 NZ LYS A 5 3.546 -11.581 -3.126 1.00 0.00 N ATOM 0 H LYS A 5 -2.139 -12.431 -7.612 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.285 -9.858 -6.783 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.716 -12.176 -5.838 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.403 -12.346 -7.175 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.592 -10.279 -6.488 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.431 -10.008 -5.204 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.105 -12.228 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.329 -12.399 -5.422 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.345 -10.214 -4.713 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.129 -10.061 -3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.177 -10.950 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.938 -12.105 -2.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.116 -12.253 -3.678 1.00 0.00 H new ATOM 88 N CYS A 6 0.215 -8.885 -8.485 1.00 0.00 N ATOM 89 CA CYS A 6 0.931 -8.182 -9.540 1.00 0.00 C ATOM 90 C CYS A 6 2.245 -8.896 -9.863 1.00 0.00 C ATOM 91 O CYS A 6 2.936 -9.358 -8.956 1.00 0.00 O ATOM 92 CB CYS A 6 1.231 -6.752 -9.081 1.00 0.00 C ATOM 93 SG CYS A 6 -0.220 -5.755 -8.663 1.00 0.00 S ATOM 0 H CYS A 6 0.092 -8.329 -7.638 1.00 0.00 H new ATOM 0 HA CYS A 6 0.311 -8.165 -10.436 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.884 -6.797 -8.209 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.786 -6.244 -9.869 1.00 0.00 H new ATOM 98 N ALA A 7 2.591 -8.975 -11.155 1.00 0.00 N ATOM 99 CA ALA A 7 3.868 -9.523 -11.601 1.00 0.00 C ATOM 100 C ALA A 7 4.993 -8.615 -11.099 1.00 0.00 C ATOM 101 O ALA A 7 4.732 -7.469 -10.754 1.00 0.00 O ATOM 102 CB ALA A 7 3.881 -9.610 -13.130 1.00 0.00 C ATOM 0 H ALA A 7 1.990 -8.659 -11.916 1.00 0.00 H new ATOM 0 HA ALA A 7 4.013 -10.526 -11.200 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.835 -10.019 -13.463 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.071 -10.258 -13.464 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.746 -8.614 -13.552 1.00 0.00 H new ATOM 108 N GLU A 8 6.236 -9.103 -11.047 1.00 0.00 N ATOM 109 CA GLU A 8 7.358 -8.356 -10.481 1.00 0.00 C ATOM 110 C GLU A 8 7.544 -6.956 -11.078 1.00 0.00 C ATOM 111 O GLU A 8 7.823 -6.009 -10.344 1.00 0.00 O ATOM 112 CB GLU A 8 8.644 -9.184 -10.536 1.00 0.00 C ATOM 113 CG GLU A 8 9.105 -9.530 -11.958 1.00 0.00 C ATOM 114 CD GLU A 8 10.334 -10.433 -11.928 1.00 0.00 C ATOM 115 OE1 GLU A 8 11.451 -9.873 -11.876 1.00 0.00 O ATOM 116 OE2 GLU A 8 10.135 -11.667 -11.954 1.00 0.00 O ATOM 0 H GLU A 8 6.490 -10.027 -11.397 1.00 0.00 H new ATOM 0 HA GLU A 8 7.108 -8.177 -9.435 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.439 -8.635 -10.031 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.492 -10.109 -9.979 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.297 -10.027 -12.496 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.335 -8.614 -12.503 1.00 0.00 H new ATOM 123 N LYS A 9 7.372 -6.819 -12.396 1.00 0.00 N ATOM 124 CA LYS A 9 7.424 -5.537 -13.091 1.00 0.00 C ATOM 125 C LYS A 9 6.394 -4.531 -12.549 1.00 0.00 C ATOM 126 O LYS A 9 6.618 -3.324 -12.625 1.00 0.00 O ATOM 127 CB LYS A 9 7.270 -5.754 -14.606 1.00 0.00 C ATOM 128 CG LYS A 9 6.041 -6.593 -14.989 1.00 0.00 C ATOM 129 CD LYS A 9 5.831 -6.571 -16.508 1.00 0.00 C ATOM 130 CE LYS A 9 4.564 -7.331 -16.917 1.00 0.00 C ATOM 131 NZ LYS A 9 4.654 -8.769 -16.608 1.00 0.00 N ATOM 0 H LYS A 9 7.190 -7.609 -13.016 1.00 0.00 H new ATOM 0 HA LYS A 9 8.401 -5.093 -12.901 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.204 -4.784 -15.098 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.166 -6.244 -14.987 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.173 -7.620 -14.649 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.156 -6.203 -14.487 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.763 -5.539 -16.851 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.696 -7.014 -17.001 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.704 -6.904 -16.402 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.393 -7.201 -17.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.265 -9.319 -17.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.650 -9.031 -16.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.111 -8.973 -15.745 1.00 0.00 H new ATOM 145 N GLU A 10 5.276 -5.028 -12.006 1.00 0.00 N ATOM 146 CA GLU A 10 4.164 -4.250 -11.478 1.00 0.00 C ATOM 147 C GLU A 10 4.091 -4.276 -9.949 1.00 0.00 C ATOM 148 O GLU A 10 3.412 -3.420 -9.393 1.00 0.00 O ATOM 149 CB GLU A 10 2.856 -4.823 -12.027 1.00 0.00 C ATOM 150 CG GLU A 10 2.640 -4.503 -13.510 1.00 0.00 C ATOM 151 CD GLU A 10 1.518 -5.362 -14.088 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.783 -6.564 -14.310 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.417 -4.807 -14.294 1.00 0.00 O ATOM 0 H GLU A 10 5.121 -6.033 -11.922 1.00 0.00 H new ATOM 0 HA GLU A 10 4.319 -3.216 -11.788 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.853 -5.904 -11.890 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.021 -4.426 -11.450 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.395 -3.448 -13.628 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.562 -4.679 -14.064 1.00 0.00 H new ATOM 160 N LYS A 11 4.737 -5.219 -9.245 1.00 0.00 N ATOM 161 CA LYS A 11 4.574 -5.306 -7.794 1.00 0.00 C ATOM 162 C LYS A 11 5.122 -4.069 -7.077 1.00 0.00 C ATOM 163 O LYS A 11 4.727 -3.780 -5.950 1.00 0.00 O ATOM 164 CB LYS A 11 5.131 -6.623 -7.232 1.00 0.00 C ATOM 165 CG LYS A 11 6.647 -6.613 -6.997 1.00 0.00 C ATOM 166 CD LYS A 11 7.160 -7.966 -6.481 1.00 0.00 C ATOM 167 CE LYS A 11 6.554 -8.395 -5.138 1.00 0.00 C ATOM 168 NZ LYS A 11 6.756 -7.384 -4.086 1.00 0.00 N ATOM 0 H LYS A 11 5.363 -5.915 -9.650 1.00 0.00 H new ATOM 0 HA LYS A 11 3.503 -5.319 -7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.630 -6.844 -6.290 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.886 -7.432 -7.921 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.156 -6.364 -7.928 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.897 -5.833 -6.278 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.945 -8.732 -7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.244 -7.916 -6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.487 -8.576 -5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.002 -9.338 -4.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.391 -7.746 -3.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.771 -7.179 -3.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.249 -6.512 -4.340 1.00 0.00 H new ATOM 182 N THR A 12 6.018 -3.335 -7.747 1.00 0.00 N ATOM 183 CA THR A 12 6.605 -2.102 -7.251 1.00 0.00 C ATOM 184 C THR A 12 5.631 -0.924 -7.344 1.00 0.00 C ATOM 185 O THR A 12 5.883 0.115 -6.738 1.00 0.00 O ATOM 186 CB THR A 12 7.877 -1.796 -8.044 1.00 0.00 C ATOM 187 OG1 THR A 12 7.601 -1.788 -9.431 1.00 0.00 O ATOM 188 CG2 THR A 12 8.972 -2.830 -7.757 1.00 0.00 C ATOM 0 H THR A 12 6.358 -3.596 -8.672 1.00 0.00 H new ATOM 0 HA THR A 12 6.844 -2.240 -6.197 1.00 0.00 H new ATOM 0 HB THR A 12 8.230 -0.813 -7.733 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.423 -1.589 -9.927 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.863 -2.586 -8.335 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.214 -2.818 -6.694 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.618 -3.822 -8.038 1.00 0.00 H new ATOM 196 N PHE A 13 4.526 -1.080 -8.089 1.00 0.00 N ATOM 197 CA PHE A 13 3.457 -0.099 -8.213 1.00 0.00 C ATOM 198 C PHE A 13 2.984 0.398 -6.844 1.00 0.00 C ATOM 199 O PHE A 13 2.566 1.546 -6.729 1.00 0.00 O ATOM 200 CB PHE A 13 2.291 -0.726 -8.988 1.00 0.00 C ATOM 201 CG PHE A 13 1.093 0.183 -9.150 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.127 1.226 -10.090 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.047 -0.006 -8.349 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.064 2.145 -10.153 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.106 0.915 -8.406 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.041 2.003 -9.294 1.00 0.00 C ATOM 0 H PHE A 13 4.354 -1.923 -8.637 1.00 0.00 H new ATOM 0 HA PHE A 13 3.839 0.766 -8.754 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.644 -1.023 -9.976 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.976 -1.635 -8.476 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.967 1.322 -10.762 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.108 -0.859 -7.690 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.096 2.960 -10.861 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.969 0.788 -7.769 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.839 2.730 -9.317 1.00 0.00 H new ATOM 216 N CYS A 14 3.065 -0.454 -5.814 1.00 0.00 N ATOM 217 CA CYS A 14 2.744 -0.101 -4.440 1.00 0.00 C ATOM 218 C CYS A 14 3.931 -0.478 -3.566 1.00 0.00 C ATOM 219 O CYS A 14 4.329 -1.640 -3.515 1.00 0.00 O ATOM 220 CB CYS A 14 1.436 -0.766 -4.010 1.00 0.00 C ATOM 221 SG CYS A 14 -0.014 -0.004 -4.785 1.00 0.00 S ATOM 0 H CYS A 14 3.362 -1.424 -5.922 1.00 0.00 H new ATOM 0 HA CYS A 14 2.576 0.971 -4.337 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.468 -1.825 -4.268 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.340 -0.705 -2.926 1.00 0.00 H new ATOM 226 N VAL A 15 4.497 0.532 -2.899 1.00 0.00 N ATOM 227 CA VAL A 15 5.708 0.423 -2.102 1.00 0.00 C ATOM 228 C VAL A 15 5.378 0.241 -0.616 1.00 0.00 C ATOM 229 O VAL A 15 4.224 0.018 -0.253 1.00 0.00 O ATOM 230 CB VAL A 15 6.593 1.652 -2.380 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.945 1.761 -3.869 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.940 2.962 -1.926 1.00 0.00 C ATOM 0 H VAL A 15 4.108 1.475 -2.903 1.00 0.00 H new ATOM 0 HA VAL A 15 6.267 -0.468 -2.386 1.00 0.00 H new ATOM 0 HB VAL A 15 7.502 1.501 -1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.570 2.639 -4.032 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.485 0.867 -4.181 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.030 1.854 -4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.607 3.796 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.998 3.101 -2.456 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.751 2.922 -0.853 1.00 0.00 H new ATOM 242 N ASN A 16 6.409 0.328 0.238 1.00 0.00 N ATOM 243 CA ASN A 16 6.320 0.195 1.689 1.00 0.00 C ATOM 244 C ASN A 16 5.607 -1.100 2.086 1.00 0.00 C ATOM 245 O ASN A 16 4.712 -1.096 2.928 1.00 0.00 O ATOM 246 CB ASN A 16 5.675 1.445 2.307 1.00 0.00 C ATOM 247 CG ASN A 16 6.505 2.706 2.063 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.700 2.729 2.350 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.882 3.764 1.539 1.00 0.00 N ATOM 0 H ASN A 16 7.362 0.500 -0.082 1.00 0.00 H new ATOM 0 HA ASN A 16 7.329 0.123 2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.678 1.582 1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.552 1.295 3.380 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.399 4.626 1.365 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.889 3.711 1.312 1.00 0.00 H new ATOM 256 N GLY A 17 6.015 -2.212 1.461 1.00 0.00 N ATOM 257 CA GLY A 17 5.444 -3.530 1.692 1.00 0.00 C ATOM 258 C GLY A 17 4.007 -3.660 1.181 1.00 0.00 C ATOM 259 O GLY A 17 3.303 -4.579 1.598 1.00 0.00 O ATOM 0 H GLY A 17 6.765 -2.213 0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.066 -4.280 1.203 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.464 -3.746 2.760 1.00 0.00 H new ATOM 263 N GLY A 18 3.558 -2.758 0.297 1.00 0.00 N ATOM 264 CA GLY A 18 2.193 -2.762 -0.195 1.00 0.00 C ATOM 265 C GLY A 18 1.935 -3.975 -1.085 1.00 0.00 C ATOM 266 O GLY A 18 2.589 -4.133 -2.115 1.00 0.00 O ATOM 0 H GLY A 18 4.136 -2.012 -0.090 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.500 -2.770 0.646 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.003 -1.847 -0.757 1.00 0.00 H new ATOM 270 N GLU A 19 0.988 -4.832 -0.682 1.00 0.00 N ATOM 271 CA GLU A 19 0.705 -6.083 -1.369 1.00 0.00 C ATOM 272 C GLU A 19 -0.159 -5.787 -2.594 1.00 0.00 C ATOM 273 O GLU A 19 -1.377 -5.669 -2.487 1.00 0.00 O ATOM 274 CB GLU A 19 0.026 -7.066 -0.409 1.00 0.00 C ATOM 275 CG GLU A 19 0.929 -7.408 0.783 1.00 0.00 C ATOM 276 CD GLU A 19 0.233 -8.364 1.746 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.013 -9.516 1.325 1.00 0.00 O ATOM 278 OE2 GLU A 19 -0.041 -7.928 2.885 1.00 0.00 O ATOM 0 H GLU A 19 0.398 -4.669 0.134 1.00 0.00 H new ATOM 0 HA GLU A 19 1.630 -6.551 -1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.908 -6.635 -0.047 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.231 -7.980 -0.945 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.854 -7.859 0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.203 -6.494 1.309 1.00 0.00 H new ATOM 285 N CYS A 20 0.493 -5.651 -3.752 1.00 0.00 N ATOM 286 CA CYS A 20 -0.120 -5.266 -5.013 1.00 0.00 C ATOM 287 C CYS A 20 -0.892 -6.422 -5.645 1.00 0.00 C ATOM 288 O CYS A 20 -0.345 -7.512 -5.817 1.00 0.00 O ATOM 289 CB CYS A 20 0.994 -4.797 -5.961 1.00 0.00 C ATOM 290 SG CYS A 20 0.540 -4.163 -7.607 1.00 0.00 S ATOM 0 H CYS A 20 1.497 -5.813 -3.833 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.837 -4.465 -4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.554 -4.014 -5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.677 -5.634 -6.107 1.00 0.00 H new ATOM 295 N PHE A 21 -2.156 -6.164 -6.000 1.00 0.00 N ATOM 296 CA PHE A 21 -3.018 -7.079 -6.735 1.00 0.00 C ATOM 297 C PHE A 21 -3.628 -6.307 -7.903 1.00 0.00 C ATOM 298 O PHE A 21 -3.518 -5.082 -7.974 1.00 0.00 O ATOM 299 CB PHE A 21 -4.117 -7.702 -5.865 1.00 0.00 C ATOM 300 CG PHE A 21 -3.619 -8.428 -4.636 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.461 -7.731 -3.426 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.315 -9.800 -4.697 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.946 -8.391 -2.298 1.00 0.00 C ATOM 304 CE2 PHE A 21 -2.816 -10.464 -3.564 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.627 -9.757 -2.364 1.00 0.00 C ATOM 0 H PHE A 21 -2.616 -5.282 -5.773 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.415 -7.916 -7.088 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.802 -6.915 -5.552 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.691 -8.400 -6.474 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.735 -6.688 -3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.466 -10.345 -5.617 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.795 -7.846 -1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.578 -11.516 -3.615 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.237 -10.264 -1.494 1.00 0.00 H new ATOM 315 N MET A 22 -4.264 -7.037 -8.820 1.00 0.00 N ATOM 316 CA MET A 22 -4.867 -6.510 -10.032 1.00 0.00 C ATOM 317 C MET A 22 -6.240 -7.155 -10.189 1.00 0.00 C ATOM 318 O MET A 22 -6.388 -8.346 -9.917 1.00 0.00 O ATOM 319 CB MET A 22 -3.942 -6.810 -11.212 1.00 0.00 C ATOM 320 CG MET A 22 -4.440 -6.193 -12.522 1.00 0.00 C ATOM 321 SD MET A 22 -3.336 -6.457 -13.935 1.00 0.00 S ATOM 322 CE MET A 22 -3.580 -8.229 -14.216 1.00 0.00 C ATOM 0 H MET A 22 -4.374 -8.047 -8.730 1.00 0.00 H new ATOM 0 HA MET A 22 -4.999 -5.429 -9.988 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.944 -6.431 -10.992 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.853 -7.890 -11.334 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.419 -6.610 -12.758 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.576 -5.121 -12.377 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.066 -8.527 -15.130 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.176 -8.790 -13.373 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.645 -8.439 -14.314 1.00 0.00 H new ATOM 332 N VAL A 23 -7.241 -6.372 -10.609 1.00 0.00 N ATOM 333 CA VAL A 23 -8.616 -6.840 -10.700 1.00 0.00 C ATOM 334 C VAL A 23 -8.783 -7.553 -12.046 1.00 0.00 C ATOM 335 O VAL A 23 -9.051 -6.925 -13.070 1.00 0.00 O ATOM 336 CB VAL A 23 -9.595 -5.672 -10.495 1.00 0.00 C ATOM 337 CG1 VAL A 23 -11.018 -6.206 -10.309 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.245 -4.841 -9.250 1.00 0.00 C ATOM 0 H VAL A 23 -7.114 -5.401 -10.893 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.847 -7.554 -9.909 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.523 -5.042 -11.381 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.704 -5.371 -10.165 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.314 -6.770 -11.194 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.051 -6.858 -9.436 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.962 -4.027 -9.143 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.283 -5.477 -8.366 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.241 -4.429 -9.358 1.00 0.00 H new ATOM 348 N LYS A 24 -8.602 -8.877 -12.028 1.00 0.00 N ATOM 349 CA LYS A 24 -8.597 -9.741 -13.193 1.00 0.00 C ATOM 350 C LYS A 24 -10.000 -9.920 -13.781 1.00 0.00 C ATOM 351 O LYS A 24 -10.770 -10.766 -13.327 1.00 0.00 O ATOM 352 CB LYS A 24 -7.953 -11.082 -12.800 1.00 0.00 C ATOM 353 CG LYS A 24 -7.370 -11.866 -13.983 1.00 0.00 C ATOM 354 CD LYS A 24 -8.421 -12.307 -15.008 1.00 0.00 C ATOM 355 CE LYS A 24 -7.785 -13.264 -16.014 1.00 0.00 C ATOM 356 NZ LYS A 24 -8.748 -13.671 -17.051 1.00 0.00 N ATOM 0 H LYS A 24 -8.449 -9.390 -11.159 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.008 -9.280 -13.986 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.160 -10.894 -12.076 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.700 -11.699 -12.301 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.624 -11.249 -14.484 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.853 -12.747 -13.604 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.254 -12.795 -14.503 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.827 -11.437 -15.525 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.925 -12.784 -16.482 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.413 -14.147 -15.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.285 -14.321 -17.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.556 -14.150 -16.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.083 -12.830 -17.563 1.00 0.00 H new ATOM 370 N ASP A 25 -10.310 -9.122 -14.807 1.00 0.00 N ATOM 371 CA ASP A 25 -11.533 -9.203 -15.594 1.00 0.00 C ATOM 372 C ASP A 25 -11.260 -8.564 -16.954 1.00 0.00 C ATOM 373 O ASP A 25 -10.485 -7.613 -17.049 1.00 0.00 O ATOM 374 CB ASP A 25 -12.734 -8.567 -14.884 1.00 0.00 C ATOM 375 CG ASP A 25 -12.534 -7.084 -14.597 1.00 0.00 C ATOM 376 OD1 ASP A 25 -12.855 -6.274 -15.494 1.00 0.00 O ATOM 377 OD2 ASP A 25 -12.061 -6.782 -13.482 1.00 0.00 O ATOM 0 H ASP A 25 -9.689 -8.376 -15.120 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.810 -10.249 -15.727 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -13.624 -8.696 -15.500 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.916 -9.092 -13.946 1.00 0.00 H new ATOM 382 N LEU A 26 -11.890 -9.100 -18.004 1.00 0.00 N ATOM 383 CA LEU A 26 -11.662 -8.685 -19.381 1.00 0.00 C ATOM 384 C LEU A 26 -12.470 -7.425 -19.699 1.00 0.00 C ATOM 385 O LEU A 26 -13.412 -7.465 -20.489 1.00 0.00 O ATOM 386 CB LEU A 26 -12.000 -9.844 -20.332 1.00 0.00 C ATOM 387 CG LEU A 26 -11.240 -11.148 -20.030 1.00 0.00 C ATOM 388 CD1 LEU A 26 -11.660 -12.218 -21.043 1.00 0.00 C ATOM 389 CD2 LEU A 26 -9.718 -10.965 -20.089 1.00 0.00 C ATOM 0 H LEU A 26 -12.581 -9.845 -17.914 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.610 -8.434 -19.519 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.071 -10.040 -20.282 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.780 -9.537 -21.354 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.494 -11.452 -19.015 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.126 -13.145 -20.836 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.733 -12.392 -20.964 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.420 -11.879 -22.051 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.229 -11.914 -19.869 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.430 -10.631 -21.086 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.412 -10.220 -19.354 1.00 0.00 H new ATOM 401 N SER A 27 -12.089 -6.302 -19.078 1.00 0.00 N ATOM 402 CA SER A 27 -12.674 -4.996 -19.340 1.00 0.00 C ATOM 403 C SER A 27 -11.636 -3.903 -19.094 1.00 0.00 C ATOM 404 O SER A 27 -11.330 -3.120 -19.991 1.00 0.00 O ATOM 405 CB SER A 27 -13.937 -4.797 -18.491 1.00 0.00 C ATOM 406 OG SER A 27 -14.542 -3.560 -18.803 1.00 0.00 O ATOM 0 H SER A 27 -11.355 -6.283 -18.370 1.00 0.00 H new ATOM 0 HA SER A 27 -12.977 -4.935 -20.385 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.639 -5.610 -18.674 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.681 -4.829 -17.432 1.00 0.00 H new ATOM 0 HG SER A 27 -15.348 -3.443 -18.258 1.00 0.00 H new ATOM 412 N ASN A 28 -11.097 -3.856 -17.872 1.00 0.00 N ATOM 413 CA ASN A 28 -10.130 -2.851 -17.462 1.00 0.00 C ATOM 414 C ASN A 28 -8.752 -3.142 -18.073 1.00 0.00 C ATOM 415 O ASN A 28 -8.461 -4.298 -18.376 1.00 0.00 O ATOM 416 CB ASN A 28 -10.030 -2.832 -15.933 1.00 0.00 C ATOM 417 CG ASN A 28 -9.366 -4.098 -15.393 1.00 0.00 C ATOM 418 OD1 ASN A 28 -8.149 -4.143 -15.229 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.163 -5.127 -15.115 1.00 0.00 N ATOM 0 H ASN A 28 -11.327 -4.525 -17.137 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.464 -1.877 -17.819 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.459 -1.959 -15.617 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.027 -2.733 -15.505 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.768 -5.994 -14.751 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.169 -5.048 -15.266 1.00 0.00 H new ATOM 426 N PRO A 29 -7.892 -2.123 -18.246 1.00 0.00 N ATOM 427 CA PRO A 29 -6.525 -2.308 -18.708 1.00 0.00 C ATOM 428 C PRO A 29 -5.736 -3.194 -17.736 1.00 0.00 C ATOM 429 O PRO A 29 -5.298 -4.278 -18.115 1.00 0.00 O ATOM 430 CB PRO A 29 -5.919 -0.902 -18.833 1.00 0.00 C ATOM 431 CG PRO A 29 -7.140 0.006 -18.959 1.00 0.00 C ATOM 432 CD PRO A 29 -8.197 -0.708 -18.120 1.00 0.00 C ATOM 0 HA PRO A 29 -6.491 -2.821 -19.669 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.317 -0.646 -17.961 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.268 -0.822 -19.704 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.937 1.008 -18.582 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.456 0.114 -19.997 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.156 -0.388 -17.079 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -9.201 -0.488 -18.482 1.00 0.00 H new ATOM 440 N SER A 30 -5.567 -2.722 -16.492 1.00 0.00 N ATOM 441 CA SER A 30 -4.825 -3.354 -15.406 1.00 0.00 C ATOM 442 C SER A 30 -5.084 -2.540 -14.133 1.00 0.00 C ATOM 443 O SER A 30 -4.143 -2.055 -13.506 1.00 0.00 O ATOM 444 CB SER A 30 -3.313 -3.395 -15.715 1.00 0.00 C ATOM 445 OG SER A 30 -2.984 -4.389 -16.662 1.00 0.00 O ATOM 0 H SER A 30 -5.973 -1.831 -16.206 1.00 0.00 H new ATOM 0 HA SER A 30 -5.157 -4.385 -15.281 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.995 -2.422 -16.088 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.761 -3.579 -14.793 1.00 0.00 H new ATOM 0 HG SER A 30 -3.769 -4.588 -17.214 1.00 0.00 H new ATOM 451 N ARG A 31 -6.357 -2.368 -13.750 1.00 0.00 N ATOM 452 CA ARG A 31 -6.701 -1.585 -12.569 1.00 0.00 C ATOM 453 C ARG A 31 -6.192 -2.312 -11.323 1.00 0.00 C ATOM 454 O ARG A 31 -6.467 -3.497 -11.130 1.00 0.00 O ATOM 455 CB ARG A 31 -8.197 -1.239 -12.527 1.00 0.00 C ATOM 456 CG ARG A 31 -9.107 -2.439 -12.255 1.00 0.00 C ATOM 457 CD ARG A 31 -10.575 -2.068 -12.483 1.00 0.00 C ATOM 458 NE ARG A 31 -11.422 -3.266 -12.551 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.765 -3.251 -12.574 1.00 0.00 C ATOM 460 NH1 ARG A 31 -13.440 -2.094 -12.540 1.00 0.00 N ATOM 461 NH2 ARG A 31 -13.438 -4.407 -12.634 1.00 0.00 N ATOM 0 H ARG A 31 -7.158 -2.762 -14.243 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.202 -0.617 -12.608 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.364 -0.487 -11.755 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.482 -0.788 -13.478 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.830 -3.267 -12.908 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.968 -2.782 -11.230 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.919 -1.422 -11.675 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.670 -1.500 -13.408 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.958 -4.174 -12.583 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.934 -1.209 -12.496 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.460 -2.098 -12.558 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.931 -5.292 -12.662 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.458 -4.403 -12.652 1.00 0.00 H new ATOM 475 N TYR A 32 -5.425 -1.591 -10.501 1.00 0.00 N ATOM 476 CA TYR A 32 -4.752 -2.130 -9.332 1.00 0.00 C ATOM 477 C TYR A 32 -5.607 -2.047 -8.072 1.00 0.00 C ATOM 478 O TYR A 32 -6.514 -1.223 -7.966 1.00 0.00 O ATOM 479 CB TYR A 32 -3.419 -1.404 -9.151 1.00 0.00 C ATOM 480 CG TYR A 32 -2.493 -1.574 -10.340 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.864 -2.813 -10.563 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.274 -0.508 -11.232 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.046 -2.995 -11.690 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.433 -0.682 -12.343 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.839 -1.932 -12.587 1.00 0.00 C ATOM 486 OH TYR A 32 -0.069 -2.107 -13.698 1.00 0.00 O ATOM 0 H TYR A 32 -5.255 -0.595 -10.639 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.573 -3.192 -9.497 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.607 -0.342 -8.991 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.925 -1.779 -8.255 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.011 -3.625 -9.866 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.753 0.445 -11.062 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.576 -3.951 -11.868 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.243 0.145 -13.010 1.00 0.00 H new ATOM 0 HH TYR A 32 0.053 -3.065 -13.864 1.00 0.00 H new ATOM 496 N LEU A 33 -5.282 -2.922 -7.116 1.00 0.00 N ATOM 497 CA LEU A 33 -5.864 -2.988 -5.788 1.00 0.00 C ATOM 498 C LEU A 33 -4.729 -3.422 -4.867 1.00 0.00 C ATOM 499 O LEU A 33 -4.278 -4.562 -4.952 1.00 0.00 O ATOM 500 CB LEU A 33 -7.035 -3.985 -5.798 1.00 0.00 C ATOM 501 CG LEU A 33 -7.829 -4.126 -4.485 1.00 0.00 C ATOM 502 CD1 LEU A 33 -7.056 -4.820 -3.356 1.00 0.00 C ATOM 503 CD2 LEU A 33 -8.382 -2.783 -3.994 1.00 0.00 C ATOM 0 H LEU A 33 -4.569 -3.636 -7.263 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.275 -2.038 -5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.728 -3.689 -6.586 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.645 -4.966 -6.068 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.663 -4.778 -4.743 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.685 -4.879 -2.468 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.777 -5.825 -3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.156 -4.249 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.934 -2.934 -3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.557 -2.093 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.049 -2.366 -4.749 1.00 0.00 H new ATOM 515 N CYS A 34 -4.251 -2.516 -4.008 1.00 0.00 N ATOM 516 CA CYS A 34 -3.102 -2.763 -3.151 1.00 0.00 C ATOM 517 C CYS A 34 -3.533 -2.865 -1.692 1.00 0.00 C ATOM 518 O CYS A 34 -4.041 -1.896 -1.131 1.00 0.00 O ATOM 519 CB CYS A 34 -2.071 -1.648 -3.324 1.00 0.00 C ATOM 520 SG CYS A 34 -1.348 -1.542 -4.975 1.00 0.00 S ATOM 0 H CYS A 34 -4.657 -1.588 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.649 -3.711 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.543 -0.695 -3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.270 -1.796 -2.600 1.00 0.00 H new ATOM 525 N LYS A 35 -3.320 -4.036 -1.080 1.00 0.00 N ATOM 526 CA LYS A 35 -3.568 -4.243 0.337 1.00 0.00 C ATOM 527 C LYS A 35 -2.332 -3.707 1.057 1.00 0.00 C ATOM 528 O LYS A 35 -1.400 -4.450 1.367 1.00 0.00 O ATOM 529 CB LYS A 35 -3.845 -5.722 0.640 1.00 0.00 C ATOM 530 CG LYS A 35 -5.063 -6.229 -0.142 1.00 0.00 C ATOM 531 CD LYS A 35 -5.419 -7.658 0.283 1.00 0.00 C ATOM 532 CE LYS A 35 -6.489 -8.262 -0.634 1.00 0.00 C ATOM 533 NZ LYS A 35 -7.762 -7.527 -0.550 1.00 0.00 N ATOM 0 H LYS A 35 -2.970 -4.864 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.460 -3.718 0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.970 -6.319 0.383 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.016 -5.851 1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.914 -5.570 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.852 -6.203 -1.211 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.524 -8.280 0.260 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.779 -7.655 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.132 -8.253 -1.664 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.653 -9.305 -0.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.487 -8.025 -1.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.065 -7.469 0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.634 -6.567 -0.929 1.00 0.00 H new ATOM 547 N CYS A 36 -2.323 -2.389 1.286 1.00 0.00 N ATOM 548 CA CYS A 36 -1.186 -1.688 1.854 1.00 0.00 C ATOM 549 C CYS A 36 -1.059 -1.909 3.355 1.00 0.00 C ATOM 550 O CYS A 36 -2.010 -2.311 4.023 1.00 0.00 O ATOM 551 CB CYS A 36 -1.227 -0.206 1.481 1.00 0.00 C ATOM 552 SG CYS A 36 -1.125 0.046 -0.307 1.00 0.00 S ATOM 0 H CYS A 36 -3.116 -1.782 1.078 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.282 -2.113 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.149 0.237 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.402 0.313 1.968 1.00 0.00 H new ATOM 557 N GLN A 37 0.145 -1.644 3.871 1.00 0.00 N ATOM 558 CA GLN A 37 0.463 -1.821 5.276 1.00 0.00 C ATOM 559 C GLN A 37 -0.278 -0.760 6.096 1.00 0.00 C ATOM 560 O GLN A 37 -0.547 0.327 5.582 1.00 0.00 O ATOM 561 CB GLN A 37 1.987 -1.741 5.465 1.00 0.00 C ATOM 562 CG GLN A 37 2.728 -2.861 4.716 1.00 0.00 C ATOM 563 CD GLN A 37 2.290 -4.259 5.154 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.080 -4.505 6.340 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.147 -5.180 4.200 1.00 0.00 N ATOM 0 H GLN A 37 0.927 -1.298 3.314 1.00 0.00 H new ATOM 0 HA GLN A 37 0.137 -2.800 5.626 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.344 -0.773 5.113 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.223 -1.800 6.528 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.557 -2.751 3.645 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.800 -2.753 4.880 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.330 -4.938 3.226 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.854 -6.126 4.444 1.00 0.00 H new ATOM 574 N PRO A 38 -0.633 -1.058 7.356 1.00 0.00 N ATOM 575 CA PRO A 38 -1.398 -0.154 8.196 1.00 0.00 C ATOM 576 C PRO A 38 -0.583 1.104 8.490 1.00 0.00 C ATOM 577 O PRO A 38 0.439 1.039 9.171 1.00 0.00 O ATOM 578 CB PRO A 38 -1.736 -0.946 9.463 1.00 0.00 C ATOM 579 CG PRO A 38 -0.633 -2.002 9.533 1.00 0.00 C ATOM 580 CD PRO A 38 -0.355 -2.299 8.061 1.00 0.00 C ATOM 0 HA PRO A 38 -2.314 0.191 7.715 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.736 -0.308 10.347 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.724 -1.402 9.399 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.254 -1.627 10.045 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.959 -2.892 10.071 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.678 -2.612 7.912 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.989 -3.108 7.697 1.00 0.00 H new ATOM 588 N GLY A 39 -1.049 2.242 7.964 1.00 0.00 N ATOM 589 CA GLY A 39 -0.468 3.554 8.179 1.00 0.00 C ATOM 590 C GLY A 39 0.245 4.085 6.936 1.00 0.00 C ATOM 591 O GLY A 39 1.313 4.681 7.065 1.00 0.00 O ATOM 0 H GLY A 39 -1.869 2.266 7.358 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.252 4.252 8.471 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.239 3.504 9.007 1.00 0.00 H new ATOM 595 N PHE A 40 -0.345 3.886 5.747 1.00 0.00 N ATOM 596 CA PHE A 40 0.150 4.427 4.486 1.00 0.00 C ATOM 597 C PHE A 40 -1.011 4.969 3.656 1.00 0.00 C ATOM 598 O PHE A 40 -2.148 4.524 3.803 1.00 0.00 O ATOM 599 CB PHE A 40 0.954 3.379 3.706 1.00 0.00 C ATOM 600 CG PHE A 40 2.329 3.149 4.295 1.00 0.00 C ATOM 601 CD1 PHE A 40 2.521 2.183 5.299 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.416 3.929 3.859 1.00 0.00 C ATOM 603 CE1 PHE A 40 3.772 2.057 5.924 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.649 3.847 4.529 1.00 0.00 C ATOM 605 CZ PHE A 40 4.827 2.912 5.563 1.00 0.00 C ATOM 0 H PHE A 40 -1.195 3.333 5.641 1.00 0.00 H new ATOM 0 HA PHE A 40 0.829 5.251 4.707 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.404 2.438 3.696 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.055 3.701 2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.705 1.537 5.590 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.303 4.589 3.012 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.923 1.303 6.682 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.460 4.503 4.249 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.774 2.851 6.079 1.00 0.00 H new ATOM 615 N THR A 41 -0.706 5.943 2.790 1.00 0.00 N ATOM 616 CA THR A 41 -1.660 6.618 1.927 1.00 0.00 C ATOM 617 C THR A 41 -0.976 7.041 0.625 1.00 0.00 C ATOM 618 O THR A 41 0.253 7.064 0.525 1.00 0.00 O ATOM 619 CB THR A 41 -2.310 7.798 2.671 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.440 8.265 1.962 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.345 8.969 2.886 1.00 0.00 C ATOM 0 H THR A 41 0.247 6.288 2.673 1.00 0.00 H new ATOM 0 HA THR A 41 -2.465 5.934 1.659 1.00 0.00 H new ATOM 0 HB THR A 41 -2.603 7.418 3.650 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.844 9.014 2.448 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.859 9.771 3.415 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.492 8.634 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 41 -0.997 9.336 1.920 1.00 0.00 H new ATOM 629 N GLY A 42 -1.807 7.374 -0.368 1.00 0.00 N ATOM 630 CA GLY A 42 -1.404 7.701 -1.724 1.00 0.00 C ATOM 631 C GLY A 42 -1.714 6.510 -2.628 1.00 0.00 C ATOM 632 O GLY A 42 -1.864 5.387 -2.145 1.00 0.00 O ATOM 0 H GLY A 42 -2.817 7.423 -0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.934 8.588 -2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.339 7.933 -1.756 1.00 0.00 H new ATOM 636 N ALA A 43 -1.810 6.754 -3.940 1.00 0.00 N ATOM 637 CA ALA A 43 -2.112 5.728 -4.932 1.00 0.00 C ATOM 638 C ALA A 43 -1.140 4.549 -4.832 1.00 0.00 C ATOM 639 O ALA A 43 -1.549 3.396 -4.952 1.00 0.00 O ATOM 640 CB ALA A 43 -2.072 6.344 -6.332 1.00 0.00 C ATOM 0 H ALA A 43 -1.678 7.682 -4.343 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.112 5.341 -4.737 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.298 5.577 -7.073 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.811 7.143 -6.399 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.079 6.751 -6.522 1.00 0.00 H new ATOM 646 N ARG A 44 0.143 4.855 -4.606 1.00 0.00 N ATOM 647 CA ARG A 44 1.218 3.883 -4.493 1.00 0.00 C ATOM 648 C ARG A 44 1.586 3.588 -3.029 1.00 0.00 C ATOM 649 O ARG A 44 2.585 2.913 -2.789 1.00 0.00 O ATOM 650 CB ARG A 44 2.429 4.411 -5.272 1.00 0.00 C ATOM 651 CG ARG A 44 2.088 4.676 -6.747 1.00 0.00 C ATOM 652 CD ARG A 44 3.351 4.954 -7.565 1.00 0.00 C ATOM 653 NE ARG A 44 4.246 3.789 -7.582 1.00 0.00 N ATOM 654 CZ ARG A 44 5.447 3.758 -8.181 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.906 4.824 -8.852 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.196 2.651 -8.108 1.00 0.00 N ATOM 0 H ARG A 44 0.463 5.817 -4.495 1.00 0.00 H new ATOM 0 HA ARG A 44 0.884 2.935 -4.916 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.785 5.332 -4.810 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.243 3.689 -5.211 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.565 3.815 -7.162 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.410 5.526 -6.819 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.074 5.217 -8.586 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.876 5.812 -7.146 1.00 0.00 H new ATOM 0 HE ARG A 44 3.933 2.944 -7.105 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.341 5.671 -8.912 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.820 4.788 -9.303 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.853 1.836 -7.599 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.109 2.622 -8.561 1.00 0.00 H new ATOM 670 N CYS A 45 0.802 4.079 -2.054 1.00 0.00 N ATOM 671 CA CYS A 45 1.050 3.894 -0.623 1.00 0.00 C ATOM 672 C CYS A 45 2.473 4.323 -0.257 1.00 0.00 C ATOM 673 O CYS A 45 3.201 3.604 0.424 1.00 0.00 O ATOM 674 CB CYS A 45 0.711 2.457 -0.220 1.00 0.00 C ATOM 675 SG CYS A 45 -1.035 2.072 -0.512 1.00 0.00 S ATOM 0 H CYS A 45 -0.037 4.626 -2.248 1.00 0.00 H new ATOM 0 HA CYS A 45 0.393 4.543 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.335 1.764 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.944 2.310 0.835 1.00 0.00 H new ATOM 680 N THR A 46 2.850 5.512 -0.736 1.00 0.00 N ATOM 681 CA THR A 46 4.170 6.104 -0.624 1.00 0.00 C ATOM 682 C THR A 46 4.296 6.897 0.674 1.00 0.00 C ATOM 683 O THR A 46 5.328 6.814 1.339 1.00 0.00 O ATOM 684 CB THR A 46 4.417 7.003 -1.849 1.00 0.00 C ATOM 685 OG1 THR A 46 3.207 7.582 -2.304 1.00 0.00 O ATOM 686 CG2 THR A 46 5.015 6.200 -3.005 1.00 0.00 C ATOM 0 H THR A 46 2.199 6.115 -1.239 1.00 0.00 H new ATOM 0 HA THR A 46 4.924 5.317 -0.599 1.00 0.00 H new ATOM 0 HB THR A 46 5.111 7.783 -1.536 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.388 8.150 -3.082 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.180 6.858 -3.858 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.965 5.765 -2.693 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.327 5.403 -3.289 1.00 0.00 H new ATOM 694 N GLU A 47 3.257 7.662 1.035 1.00 0.00 N ATOM 695 CA GLU A 47 3.300 8.546 2.188 1.00 0.00 C ATOM 696 C GLU A 47 2.835 7.788 3.424 1.00 0.00 C ATOM 697 O GLU A 47 1.748 7.218 3.418 1.00 0.00 O ATOM 698 CB GLU A 47 2.400 9.773 1.972 1.00 0.00 C ATOM 699 CG GLU A 47 2.963 10.783 0.963 1.00 0.00 C ATOM 700 CD GLU A 47 3.000 10.243 -0.462 1.00 0.00 C ATOM 701 OE1 GLU A 47 1.947 9.741 -0.912 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.083 10.335 -1.079 1.00 0.00 O ATOM 0 H GLU A 47 2.370 7.679 0.532 1.00 0.00 H new ATOM 0 HA GLU A 47 4.326 8.889 2.324 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.421 9.438 1.629 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.249 10.274 2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.357 11.689 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.971 11.066 1.265 1.00 0.00 H new ATOM 709 N ASN A 48 3.651 7.788 4.483 1.00 0.00 N ATOM 710 CA ASN A 48 3.278 7.203 5.761 1.00 0.00 C ATOM 711 C ASN A 48 2.340 8.168 6.492 1.00 0.00 C ATOM 712 O ASN A 48 2.425 9.380 6.294 1.00 0.00 O ATOM 713 CB ASN A 48 4.529 6.896 6.592 1.00 0.00 C ATOM 714 CG ASN A 48 5.276 8.165 6.998 1.00 0.00 C ATOM 715 OD1 ASN A 48 6.057 8.703 6.217 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.035 8.645 8.220 1.00 0.00 N ATOM 0 H ASN A 48 4.586 8.195 4.472 1.00 0.00 H new ATOM 0 HA ASN A 48 2.756 6.259 5.602 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.243 6.343 7.486 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.195 6.252 6.018 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.508 9.491 8.538 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.378 8.166 8.836 1.00 0.00 H new ATOM 723 N VAL A 49 1.454 7.630 7.336 1.00 0.00 N ATOM 724 CA VAL A 49 0.523 8.399 8.159 1.00 0.00 C ATOM 725 C VAL A 49 0.545 7.850 9.591 1.00 0.00 C ATOM 726 O VAL A 49 1.061 6.752 9.800 1.00 0.00 O ATOM 727 CB VAL A 49 -0.887 8.399 7.534 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.969 9.439 6.415 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.313 7.028 7.011 1.00 0.00 C ATOM 0 H VAL A 49 1.364 6.622 7.467 1.00 0.00 H new ATOM 0 HA VAL A 49 0.833 9.443 8.200 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.582 8.659 8.333 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.969 9.429 5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.759 10.428 6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.237 9.201 5.643 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.314 7.096 6.584 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.613 6.698 6.244 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.317 6.311 7.832 1.00 0.00 H new