USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 481 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN :FLIP amide:sc= -0.743 F(o=-1.8,f=-0.77) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -107:sc= -0.0311 (180deg=0) USER MOD Single : A 12 SER OG : rot 82:sc= 0.376 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.588 F(o=-2.6!,f=-0.59) USER MOD Single : A 29 HIS :FLIP no HE2:sc= -6.53! C(o=-7.2!,f=-6.5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -46:sc= 0.607 USER MOD Single : A 37 GLN :FLIP amide:sc= -2.06! C(o=-5.2!,f=-2.1!) USER MOD Single : A 38 GLN :FLIP amide:sc= -1.96! C(o=-4.1!,f=-2!) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.429 F(o=-4.1!,f=-0.43) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ALA A 3 10.938 5.109 -3.448 1.00 0.00 N ATOM 30 CA ALA A 3 10.966 3.716 -3.063 1.00 0.00 C ATOM 31 C ALA A 3 11.404 3.598 -1.623 1.00 0.00 C ATOM 32 O ALA A 3 12.498 3.134 -1.318 1.00 0.00 O ATOM 33 CB ALA A 3 11.887 2.936 -3.969 1.00 0.00 C ATOM 0 HA ALA A 3 9.965 3.297 -3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.896 1.889 -3.665 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.535 3.012 -4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.896 3.343 -3.900 1.00 0.00 H new ATOM 39 N VAL A 4 10.536 4.041 -0.751 1.00 0.00 N ATOM 40 CA VAL A 4 10.801 4.044 0.673 1.00 0.00 C ATOM 41 C VAL A 4 9.965 2.968 1.325 1.00 0.00 C ATOM 42 O VAL A 4 8.765 2.870 1.057 1.00 0.00 O ATOM 43 CB VAL A 4 10.447 5.399 1.327 1.00 0.00 C ATOM 44 CG1 VAL A 4 11.229 5.602 2.616 1.00 0.00 C ATOM 45 CG2 VAL A 4 10.665 6.553 0.363 1.00 0.00 C ATOM 0 H VAL A 4 9.620 4.412 -1.005 1.00 0.00 H new ATOM 0 HA VAL A 4 11.867 3.865 0.815 1.00 0.00 H new ATOM 0 HB VAL A 4 9.387 5.379 1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.962 6.563 3.056 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.989 4.802 3.317 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.297 5.587 2.400 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.407 7.491 0.854 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.711 6.579 0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.034 6.418 -0.515 1.00 0.00 H new ATOM 55 N GLN A 5 10.589 2.141 2.140 1.00 0.00 N ATOM 56 CA GLN A 5 9.866 1.109 2.842 1.00 0.00 C ATOM 57 C GLN A 5 8.862 1.761 3.776 1.00 0.00 C ATOM 58 O GLN A 5 9.226 2.386 4.774 1.00 0.00 O ATOM 59 CB GLN A 5 10.837 0.214 3.626 1.00 0.00 C ATOM 60 CG GLN A 5 10.277 -1.156 3.996 1.00 0.00 C ATOM 61 CD GLN A 5 9.173 -1.097 5.033 1.00 0.00 C ATOM 62 OE1 GLN A 5 7.940 -1.027 4.570 1.00 0.00 O flip ATOM 63 NE2 GLN A 5 9.422 -1.135 6.235 1.00 0.00 N flip ATOM 0 H GLN A 5 11.591 2.166 2.330 1.00 0.00 H new ATOM 0 HA GLN A 5 9.337 0.479 2.126 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.741 0.075 3.034 1.00 0.00 H new ATOM 0 HB3 GLN A 5 11.131 0.731 4.539 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.895 -1.639 3.097 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.086 -1.781 4.373 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.389 -1.189 6.554 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.661 -1.113 6.914 1.00 0.00 H new ATOM 72 N VAL A 6 7.602 1.623 3.421 1.00 0.00 N ATOM 73 CA VAL A 6 6.517 2.109 4.244 1.00 0.00 C ATOM 74 C VAL A 6 5.406 1.088 4.268 1.00 0.00 C ATOM 75 O VAL A 6 4.785 0.838 5.295 1.00 0.00 O ATOM 76 CB VAL A 6 5.969 3.462 3.736 1.00 0.00 C ATOM 77 CG1 VAL A 6 5.338 3.325 2.364 1.00 0.00 C ATOM 78 CG2 VAL A 6 4.971 4.021 4.734 1.00 0.00 C ATOM 0 H VAL A 6 7.303 1.172 2.556 1.00 0.00 H new ATOM 0 HA VAL A 6 6.905 2.266 5.250 1.00 0.00 H new ATOM 0 HB VAL A 6 6.804 4.156 3.642 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.963 4.295 2.037 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.084 2.967 1.655 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.513 2.615 2.412 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.588 4.975 4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.145 3.320 4.854 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.462 4.170 5.695 1.00 0.00 H new ATOM 88 N LEU A 7 5.221 0.447 3.138 1.00 0.00 N ATOM 89 CA LEU A 7 4.099 -0.415 2.922 1.00 0.00 C ATOM 90 C LEU A 7 4.608 -1.826 2.728 1.00 0.00 C ATOM 91 O LEU A 7 5.757 -2.014 2.369 1.00 0.00 O ATOM 92 CB LEU A 7 3.364 0.073 1.665 1.00 0.00 C ATOM 93 CG LEU A 7 1.831 -0.084 1.675 1.00 0.00 C ATOM 94 CD1 LEU A 7 1.204 0.526 0.435 1.00 0.00 C ATOM 95 CD2 LEU A 7 1.405 -1.528 1.795 1.00 0.00 C ATOM 0 H LEU A 7 5.854 0.514 2.341 1.00 0.00 H new ATOM 0 HA LEU A 7 3.415 -0.401 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.600 1.127 1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.759 -0.467 0.805 1.00 0.00 H new ATOM 0 HG LEU A 7 1.476 0.451 2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.122 0.398 0.474 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.442 1.589 0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.596 0.030 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.317 -1.587 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.797 -2.094 0.950 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.793 -1.946 2.724 1.00 0.00 H new ATOM 107 N LYS A 8 3.792 -2.801 3.055 1.00 0.00 N ATOM 108 CA LYS A 8 4.032 -4.167 2.667 1.00 0.00 C ATOM 109 C LYS A 8 2.714 -4.882 2.564 1.00 0.00 C ATOM 110 O LYS A 8 1.708 -4.435 3.116 1.00 0.00 O ATOM 111 CB LYS A 8 4.948 -4.912 3.646 1.00 0.00 C ATOM 112 CG LYS A 8 4.831 -4.465 5.086 1.00 0.00 C ATOM 113 CD LYS A 8 5.880 -3.409 5.406 1.00 0.00 C ATOM 114 CE LYS A 8 5.380 -2.434 6.444 1.00 0.00 C ATOM 115 NZ LYS A 8 6.384 -2.177 7.510 1.00 0.00 N ATOM 0 H LYS A 8 2.940 -2.666 3.600 1.00 0.00 H new ATOM 0 HA LYS A 8 4.544 -4.152 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.725 -5.978 3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.981 -4.785 3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.835 -4.062 5.268 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.955 -5.321 5.749 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.788 -3.893 5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.146 -2.870 4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.120 -1.493 5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.467 -2.824 6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.087 -2.649 8.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.309 -2.549 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.460 -1.153 7.676 1.00 0.00 H new ATOM 129 N PHE A 9 2.731 -5.975 1.855 1.00 0.00 N ATOM 130 CA PHE A 9 1.570 -6.820 1.707 1.00 0.00 C ATOM 131 C PHE A 9 1.918 -8.153 2.317 1.00 0.00 C ATOM 132 O PHE A 9 2.443 -9.034 1.640 1.00 0.00 O ATOM 133 CB PHE A 9 1.156 -6.980 0.232 1.00 0.00 C ATOM 134 CG PHE A 9 2.094 -6.350 -0.739 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.390 -6.755 -0.768 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.677 -5.369 -1.618 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.290 -6.211 -1.646 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.566 -4.808 -2.511 1.00 0.00 C ATOM 139 CZ PHE A 9 3.880 -5.231 -2.523 1.00 0.00 C ATOM 0 H PHE A 9 3.556 -6.311 1.358 1.00 0.00 H new ATOM 0 HA PHE A 9 0.714 -6.370 2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.074 -8.042 0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.165 -6.547 0.096 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.718 -7.523 -0.084 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.649 -5.039 -1.606 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.316 -6.549 -1.651 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.236 -4.042 -3.197 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.584 -4.795 -3.217 1.00 0.00 H new ATOM 149 N PRO A 10 1.695 -8.249 3.634 1.00 0.00 N ATOM 150 CA PRO A 10 1.943 -9.417 4.457 1.00 0.00 C ATOM 151 C PRO A 10 1.971 -10.731 3.693 1.00 0.00 C ATOM 152 O PRO A 10 0.941 -11.372 3.511 1.00 0.00 O ATOM 153 CB PRO A 10 0.726 -9.376 5.359 1.00 0.00 C ATOM 154 CG PRO A 10 0.390 -7.920 5.519 1.00 0.00 C ATOM 155 CD PRO A 10 1.158 -7.172 4.466 1.00 0.00 C ATOM 0 HA PRO A 10 2.919 -9.384 4.942 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.107 -9.924 4.919 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.937 -9.838 6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.681 -7.757 5.403 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.660 -7.569 6.515 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.515 -6.502 3.895 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.950 -6.562 4.899 1.00 0.00 H new ATOM 163 N LEU A 11 3.176 -11.164 3.345 1.00 0.00 N ATOM 164 CA LEU A 11 3.386 -12.320 2.487 1.00 0.00 C ATOM 165 C LEU A 11 2.941 -13.582 3.189 1.00 0.00 C ATOM 166 O LEU A 11 2.591 -14.584 2.566 1.00 0.00 O ATOM 167 CB LEU A 11 4.876 -12.352 2.134 1.00 0.00 C ATOM 168 CG LEU A 11 5.472 -13.649 1.590 1.00 0.00 C ATOM 169 CD1 LEU A 11 6.783 -13.330 0.914 1.00 0.00 C ATOM 170 CD2 LEU A 11 5.762 -14.608 2.713 1.00 0.00 C ATOM 0 H LEU A 11 4.040 -10.719 3.653 1.00 0.00 H new ATOM 0 HA LEU A 11 2.794 -12.252 1.574 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.058 -11.570 1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.434 -12.082 3.030 1.00 0.00 H new ATOM 0 HG LEU A 11 4.761 -14.098 0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.222 -14.247 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.610 -12.630 0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.466 -12.883 1.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.186 -15.526 2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.473 -14.155 3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.838 -14.838 3.243 1.00 0.00 H new ATOM 182 N SER A 12 2.915 -13.493 4.491 1.00 0.00 N ATOM 183 CA SER A 12 2.633 -14.608 5.336 1.00 0.00 C ATOM 184 C SER A 12 1.174 -14.622 5.788 1.00 0.00 C ATOM 185 O SER A 12 0.799 -15.414 6.652 1.00 0.00 O ATOM 186 CB SER A 12 3.564 -14.479 6.519 1.00 0.00 C ATOM 187 OG SER A 12 4.906 -14.756 6.147 1.00 0.00 O ATOM 0 H SER A 12 3.093 -12.626 4.998 1.00 0.00 H new ATOM 0 HA SER A 12 2.788 -15.546 4.803 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.498 -13.471 6.929 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.253 -15.165 7.307 1.00 0.00 H new ATOM 0 HG SER A 12 5.306 -13.957 5.745 1.00 0.00 H new ATOM 193 N VAL A 13 0.344 -13.757 5.203 1.00 0.00 N ATOM 194 CA VAL A 13 -1.054 -13.670 5.603 1.00 0.00 C ATOM 195 C VAL A 13 -1.935 -13.570 4.372 1.00 0.00 C ATOM 196 O VAL A 13 -1.467 -13.705 3.239 1.00 0.00 O ATOM 197 CB VAL A 13 -1.325 -12.462 6.558 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.124 -12.170 7.439 1.00 0.00 C ATOM 199 CG2 VAL A 13 -1.743 -11.208 5.802 1.00 0.00 C ATOM 0 H VAL A 13 0.615 -13.115 4.459 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.294 -14.578 6.157 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.159 -12.756 7.195 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.347 -11.325 8.090 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.103 -13.046 8.047 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.736 -11.929 6.814 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.919 -10.398 6.510 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.952 -10.919 5.110 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.658 -11.408 5.244 1.00 0.00 H new ATOM 209 N ASP A 14 -3.205 -13.332 4.611 1.00 0.00 N ATOM 210 CA ASP A 14 -4.189 -13.171 3.555 1.00 0.00 C ATOM 211 C ASP A 14 -4.083 -11.770 2.946 1.00 0.00 C ATOM 212 O ASP A 14 -5.040 -10.987 2.923 1.00 0.00 O ATOM 213 CB ASP A 14 -5.578 -13.424 4.121 1.00 0.00 C ATOM 214 CG ASP A 14 -6.632 -13.544 3.041 1.00 0.00 C ATOM 215 OD1 ASP A 14 -6.459 -14.380 2.132 1.00 0.00 O ATOM 216 OD2 ASP A 14 -7.644 -12.814 3.103 1.00 0.00 O ATOM 0 H ASP A 14 -3.591 -13.243 5.551 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.001 -13.893 2.761 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.564 -14.339 4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.845 -12.611 4.796 1.00 0.00 H new ATOM 221 N LEU A 15 -2.891 -11.476 2.451 1.00 0.00 N ATOM 222 CA LEU A 15 -2.551 -10.184 1.884 1.00 0.00 C ATOM 223 C LEU A 15 -3.424 -9.796 0.710 1.00 0.00 C ATOM 224 O LEU A 15 -3.458 -8.634 0.361 1.00 0.00 O ATOM 225 CB LEU A 15 -1.098 -10.200 1.442 1.00 0.00 C ATOM 226 CG LEU A 15 -0.612 -11.537 0.877 1.00 0.00 C ATOM 227 CD1 LEU A 15 -1.315 -11.892 -0.419 1.00 0.00 C ATOM 228 CD2 LEU A 15 0.862 -11.494 0.644 1.00 0.00 C ATOM 0 H LEU A 15 -2.119 -12.143 2.433 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.719 -9.441 2.664 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.955 -9.429 0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.471 -9.932 2.293 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.849 -12.304 1.614 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.941 -12.848 -0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.388 -11.966 -0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.122 -11.118 -1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.195 -12.451 0.242 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.095 -10.701 -0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.374 -11.298 1.586 1.00 0.00 H new ATOM 240 N ALA A 16 -4.123 -10.753 0.105 1.00 0.00 N ATOM 241 CA ALA A 16 -4.947 -10.476 -1.078 1.00 0.00 C ATOM 242 C ALA A 16 -5.903 -9.324 -0.821 1.00 0.00 C ATOM 243 O ALA A 16 -6.342 -8.649 -1.750 1.00 0.00 O ATOM 244 CB ALA A 16 -5.703 -11.726 -1.490 1.00 0.00 C ATOM 0 H ALA A 16 -4.138 -11.726 0.410 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.289 -10.181 -1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.311 -11.510 -2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.994 -12.519 -1.726 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.348 -12.047 -0.672 1.00 0.00 H new ATOM 250 N GLY A 17 -6.180 -9.073 0.447 1.00 0.00 N ATOM 251 CA GLY A 17 -6.992 -7.940 0.806 1.00 0.00 C ATOM 252 C GLY A 17 -6.258 -6.625 0.603 1.00 0.00 C ATOM 253 O GLY A 17 -6.839 -5.665 0.112 1.00 0.00 O ATOM 0 H GLY A 17 -5.855 -9.636 1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.903 -7.943 0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.296 -8.028 1.849 1.00 0.00 H new ATOM 257 N PHE A 18 -4.976 -6.572 0.971 1.00 0.00 N ATOM 258 CA PHE A 18 -4.223 -5.326 0.872 1.00 0.00 C ATOM 259 C PHE A 18 -3.392 -5.258 -0.403 1.00 0.00 C ATOM 260 O PHE A 18 -3.388 -4.242 -1.089 1.00 0.00 O ATOM 261 CB PHE A 18 -3.304 -5.123 2.060 1.00 0.00 C ATOM 262 CG PHE A 18 -3.011 -3.669 2.305 1.00 0.00 C ATOM 263 CD1 PHE A 18 -3.552 -2.691 1.474 1.00 0.00 C ATOM 264 CD2 PHE A 18 -2.217 -3.274 3.368 1.00 0.00 C ATOM 265 CE1 PHE A 18 -3.302 -1.359 1.700 1.00 0.00 C ATOM 266 CE2 PHE A 18 -1.961 -1.934 3.594 1.00 0.00 C ATOM 267 CZ PHE A 18 -2.504 -0.977 2.756 1.00 0.00 C ATOM 0 H PHE A 18 -4.447 -7.365 1.334 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.970 -4.532 0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.761 -5.555 2.950 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.369 -5.657 1.890 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.176 -2.983 0.642 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.794 -4.019 4.026 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.731 -0.611 1.050 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.338 -1.635 4.424 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.302 0.070 2.929 1.00 0.00 H new ATOM 277 N VAL A 19 -2.668 -6.330 -0.710 1.00 0.00 N ATOM 278 CA VAL A 19 -1.849 -6.354 -1.905 1.00 0.00 C ATOM 279 C VAL A 19 -2.759 -6.166 -3.087 1.00 0.00 C ATOM 280 O VAL A 19 -2.421 -5.518 -4.065 1.00 0.00 O ATOM 281 CB VAL A 19 -1.071 -7.683 -2.067 1.00 0.00 C ATOM 282 CG1 VAL A 19 -2.000 -8.866 -2.263 1.00 0.00 C ATOM 283 CG2 VAL A 19 -0.073 -7.602 -3.214 1.00 0.00 C ATOM 0 H VAL A 19 -2.635 -7.182 -0.151 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.107 -5.559 -1.832 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.523 -7.840 -1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.411 -9.777 -2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.657 -8.960 -1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.600 -8.712 -3.160 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.457 -8.550 -3.302 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.603 -7.395 -4.144 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.642 -6.803 -3.018 1.00 0.00 H new ATOM 293 N GLY A 20 -3.936 -6.730 -2.939 1.00 0.00 N ATOM 294 CA GLY A 20 -4.992 -6.525 -3.894 1.00 0.00 C ATOM 295 C GLY A 20 -5.442 -5.087 -3.879 1.00 0.00 C ATOM 296 O GLY A 20 -5.542 -4.462 -4.920 1.00 0.00 O ATOM 0 H GLY A 20 -4.184 -7.338 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.646 -6.794 -4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.833 -7.178 -3.662 1.00 0.00 H new ATOM 300 N LEU A 21 -5.600 -4.548 -2.678 1.00 0.00 N ATOM 301 CA LEU A 21 -6.148 -3.210 -2.468 1.00 0.00 C ATOM 302 C LEU A 21 -5.392 -2.139 -3.253 1.00 0.00 C ATOM 303 O LEU A 21 -6.004 -1.325 -3.944 1.00 0.00 O ATOM 304 CB LEU A 21 -6.121 -2.878 -0.974 1.00 0.00 C ATOM 305 CG LEU A 21 -6.954 -1.671 -0.546 1.00 0.00 C ATOM 306 CD1 LEU A 21 -7.557 -1.907 0.826 1.00 0.00 C ATOM 307 CD2 LEU A 21 -6.113 -0.408 -0.523 1.00 0.00 C ATOM 0 H LEU A 21 -5.350 -5.029 -1.814 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.174 -3.212 -2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.469 -3.750 -0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.086 -2.705 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.754 -1.542 -1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.148 -1.039 1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.198 -2.788 0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.759 -2.064 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.731 0.435 -0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.290 -0.531 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.712 -0.219 -1.519 1.00 0.00 H new ATOM 319 N LEU A 22 -4.063 -2.127 -3.184 1.00 0.00 N ATOM 320 CA LEU A 22 -3.334 -1.063 -3.845 1.00 0.00 C ATOM 321 C LEU A 22 -3.001 -1.427 -5.270 1.00 0.00 C ATOM 322 O LEU A 22 -2.795 -0.561 -6.133 1.00 0.00 O ATOM 323 CB LEU A 22 -2.075 -0.621 -3.112 1.00 0.00 C ATOM 324 CG LEU A 22 -1.099 -1.649 -2.511 1.00 0.00 C ATOM 325 CD1 LEU A 22 -1.414 -1.919 -1.054 1.00 0.00 C ATOM 326 CD2 LEU A 22 -1.042 -2.956 -3.265 1.00 0.00 C ATOM 0 H LEU A 22 -3.492 -2.816 -2.695 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.012 -0.210 -3.836 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.502 -0.006 -3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.393 0.030 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.115 -1.189 -2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.708 -2.649 -0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.334 -0.992 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.427 -2.311 -0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.332 -3.626 -2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.030 -3.416 -3.271 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.722 -2.771 -4.290 1.00 0.00 H new ATOM 338 N ARG A 23 -2.929 -2.713 -5.500 1.00 0.00 N ATOM 339 CA ARG A 23 -2.766 -3.240 -6.835 1.00 0.00 C ATOM 340 C ARG A 23 -3.966 -2.815 -7.651 1.00 0.00 C ATOM 341 O ARG A 23 -3.877 -2.543 -8.849 1.00 0.00 O ATOM 342 CB ARG A 23 -2.671 -4.750 -6.731 1.00 0.00 C ATOM 343 CG ARG A 23 -2.202 -5.469 -7.989 1.00 0.00 C ATOM 344 CD ARG A 23 -3.370 -6.032 -8.782 1.00 0.00 C ATOM 345 NE ARG A 23 -3.970 -5.052 -9.682 1.00 0.00 N ATOM 346 CZ ARG A 23 -4.906 -5.341 -10.586 1.00 0.00 C ATOM 347 NH1 ARG A 23 -5.279 -6.599 -10.791 1.00 0.00 N ATOM 348 NH2 ARG A 23 -5.447 -4.366 -11.303 1.00 0.00 N ATOM 0 H ARG A 23 -2.981 -3.424 -4.771 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.864 -2.866 -7.319 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.989 -4.998 -5.917 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.651 -5.140 -6.456 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.637 -4.778 -8.614 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.524 -6.278 -7.715 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.029 -6.890 -9.362 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.130 -6.396 -8.091 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.653 -4.085 -9.615 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.849 -7.352 -10.255 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.996 -6.812 -11.485 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.147 -3.402 -11.161 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.164 -4.580 -11.996 1.00 0.00 H new ATOM 362 N ARG A 24 -5.069 -2.696 -6.940 1.00 0.00 N ATOM 363 CA ARG A 24 -6.339 -2.305 -7.502 1.00 0.00 C ATOM 364 C ARG A 24 -6.344 -0.838 -7.865 1.00 0.00 C ATOM 365 O ARG A 24 -7.073 -0.413 -8.761 1.00 0.00 O ATOM 366 CB ARG A 24 -7.431 -2.584 -6.483 1.00 0.00 C ATOM 367 CG ARG A 24 -7.863 -4.041 -6.449 1.00 0.00 C ATOM 368 CD ARG A 24 -8.267 -4.510 -7.831 1.00 0.00 C ATOM 369 NE ARG A 24 -8.779 -5.874 -7.828 1.00 0.00 N ATOM 370 CZ ARG A 24 -10.040 -6.187 -8.114 1.00 0.00 C ATOM 371 NH1 ARG A 24 -10.925 -5.226 -8.371 1.00 0.00 N ATOM 372 NH2 ARG A 24 -10.422 -7.455 -8.120 1.00 0.00 N ATOM 0 H ARG A 24 -5.105 -2.873 -5.936 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.515 -2.878 -8.412 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.078 -2.294 -5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.296 -1.961 -6.708 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.047 -4.659 -6.073 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.698 -4.162 -5.759 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.028 -3.840 -8.231 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.407 -4.449 -8.498 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.136 -6.630 -7.594 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.637 -4.248 -8.349 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.891 -5.468 -8.590 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.749 -8.191 -7.905 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.389 -7.695 -8.339 1.00 0.00 H new ATOM 386 N LEU A 25 -5.515 -0.062 -7.185 1.00 0.00 N ATOM 387 CA LEU A 25 -5.523 1.371 -7.398 1.00 0.00 C ATOM 388 C LEU A 25 -4.738 1.749 -8.639 1.00 0.00 C ATOM 389 O LEU A 25 -5.185 2.590 -9.416 1.00 0.00 O ATOM 390 CB LEU A 25 -5.016 2.090 -6.157 1.00 0.00 C ATOM 391 CG LEU A 25 -6.053 2.180 -5.042 1.00 0.00 C ATOM 392 CD1 LEU A 25 -5.395 2.512 -3.726 1.00 0.00 C ATOM 393 CD2 LEU A 25 -7.098 3.224 -5.385 1.00 0.00 C ATOM 0 H LEU A 25 -4.842 -0.394 -6.495 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.550 1.691 -7.571 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.134 1.572 -5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.702 3.097 -6.433 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.541 1.210 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.153 2.571 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.674 1.735 -3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.882 3.470 -3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.833 3.280 -4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.617 4.195 -5.505 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.596 2.949 -6.315 1.00 0.00 H new ATOM 405 N ASN A 26 -3.589 1.096 -8.833 1.00 0.00 N ATOM 406 CA ASN A 26 -2.769 1.289 -10.030 1.00 0.00 C ATOM 407 C ASN A 26 -1.397 0.634 -9.907 1.00 0.00 C ATOM 408 O ASN A 26 -0.572 0.784 -10.804 1.00 0.00 O ATOM 409 CB ASN A 26 -2.580 2.772 -10.398 1.00 0.00 C ATOM 410 CG ASN A 26 -1.736 3.569 -9.411 1.00 0.00 C ATOM 411 OD1 ASN A 26 -1.981 3.400 -8.120 1.00 0.00 O flip ATOM 412 ND2 ASN A 26 -0.897 4.371 -9.816 1.00 0.00 N flip ATOM 0 H ASN A 26 -3.204 0.424 -8.170 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.329 0.802 -10.829 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.117 2.832 -11.383 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.561 3.241 -10.478 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.733 4.476 -10.817 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.364 4.931 -9.151 1.00 0.00 H new ATOM 419 N VAL A 27 -1.177 -0.109 -8.813 1.00 0.00 N ATOM 420 CA VAL A 27 0.082 -0.845 -8.560 1.00 0.00 C ATOM 421 C VAL A 27 1.322 -0.155 -9.168 1.00 0.00 C ATOM 422 O VAL A 27 1.996 -0.678 -10.054 1.00 0.00 O ATOM 423 CB VAL A 27 -0.031 -2.330 -9.024 1.00 0.00 C ATOM 424 CG1 VAL A 27 -0.331 -2.440 -10.512 1.00 0.00 C ATOM 425 CG2 VAL A 27 1.219 -3.129 -8.670 1.00 0.00 C ATOM 0 H VAL A 27 -1.868 -0.220 -8.071 1.00 0.00 H new ATOM 0 HA VAL A 27 0.232 -0.835 -7.480 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.872 -2.761 -8.481 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.401 -3.491 -10.792 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.276 -1.942 -10.730 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.469 -1.966 -11.080 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.101 -4.158 -9.010 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.086 -2.683 -9.157 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.364 -3.118 -7.590 1.00 0.00 H new ATOM 435 N PRO A 28 1.628 1.045 -8.668 1.00 0.00 N ATOM 436 CA PRO A 28 2.736 1.873 -9.157 1.00 0.00 C ATOM 437 C PRO A 28 4.008 1.719 -8.326 1.00 0.00 C ATOM 438 O PRO A 28 4.869 2.595 -8.329 1.00 0.00 O ATOM 439 CB PRO A 28 2.160 3.260 -8.926 1.00 0.00 C ATOM 440 CG PRO A 28 1.471 3.120 -7.609 1.00 0.00 C ATOM 441 CD PRO A 28 0.878 1.738 -7.603 1.00 0.00 C ATOM 0 HA PRO A 28 3.034 1.628 -10.176 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.940 4.021 -8.895 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.466 3.546 -9.717 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.173 3.248 -6.785 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.697 3.878 -7.490 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.006 1.249 -6.637 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.192 1.758 -7.811 1.00 0.00 H new ATOM 449 N HIS A 29 4.128 0.599 -7.636 1.00 0.00 N ATOM 450 CA HIS A 29 5.066 0.500 -6.525 1.00 0.00 C ATOM 451 C HIS A 29 6.133 -0.558 -6.726 1.00 0.00 C ATOM 452 O HIS A 29 6.069 -1.370 -7.648 1.00 0.00 O ATOM 453 CB HIS A 29 4.302 0.183 -5.244 1.00 0.00 C ATOM 454 CG HIS A 29 3.411 -1.025 -5.353 1.00 0.00 C ATOM 455 ND1 HIS A 29 3.708 -2.346 -5.465 1.00 0.00 N flip ATOM 456 CD2 HIS A 29 2.035 -0.948 -5.337 1.00 0.00 C flip ATOM 457 CE1 HIS A 29 2.518 -3.026 -5.514 1.00 0.00 C flip ATOM 458 NE2 HIS A 29 1.526 -2.163 -5.434 1.00 0.00 N flip ATOM 0 H HIS A 29 3.594 -0.250 -7.821 1.00 0.00 H new ATOM 0 HA HIS A 29 5.573 1.463 -6.462 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.016 0.025 -4.436 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.696 1.047 -4.970 1.00 0.00 H new ATOM 0 HD1 HIS A 29 4.641 -2.755 -5.505 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.462 -0.036 -5.258 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.411 -4.097 -5.604 1.00 0.00 H new ATOM 467 N ARG A 30 7.088 -0.548 -5.808 1.00 0.00 N ATOM 468 CA ARG A 30 8.136 -1.550 -5.758 1.00 0.00 C ATOM 469 C ARG A 30 7.769 -2.647 -4.761 1.00 0.00 C ATOM 470 O ARG A 30 7.380 -2.357 -3.630 1.00 0.00 O ATOM 471 CB ARG A 30 9.459 -0.905 -5.344 1.00 0.00 C ATOM 472 CG ARG A 30 10.511 -1.921 -4.939 1.00 0.00 C ATOM 473 CD ARG A 30 11.559 -1.325 -4.017 1.00 0.00 C ATOM 474 NE ARG A 30 12.464 -0.405 -4.697 1.00 0.00 N ATOM 475 CZ ARG A 30 13.709 -0.174 -4.288 1.00 0.00 C ATOM 476 NH1 ARG A 30 14.184 -0.799 -3.216 1.00 0.00 N ATOM 477 NH2 ARG A 30 14.480 0.675 -4.946 1.00 0.00 N ATOM 0 H ARG A 30 7.156 0.159 -5.076 1.00 0.00 H new ATOM 0 HA ARG A 30 8.245 -1.990 -6.750 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.840 -0.306 -6.171 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.280 -0.223 -4.512 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.028 -2.762 -4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.997 -2.314 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.061 -0.799 -3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.140 -2.131 -3.568 1.00 0.00 H new ATOM 0 HE ARG A 30 12.126 0.085 -5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.594 -1.456 -2.706 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.138 -0.621 -2.903 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.121 1.156 -5.771 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.434 0.849 -4.629 1.00 0.00 H new ATOM 491 N VAL A 31 7.864 -3.891 -5.201 1.00 0.00 N ATOM 492 CA VAL A 31 7.692 -5.042 -4.329 1.00 0.00 C ATOM 493 C VAL A 31 9.039 -5.660 -3.976 1.00 0.00 C ATOM 494 O VAL A 31 9.840 -5.987 -4.853 1.00 0.00 O ATOM 495 CB VAL A 31 6.807 -6.122 -4.981 1.00 0.00 C ATOM 496 CG1 VAL A 31 6.662 -7.333 -4.064 1.00 0.00 C ATOM 497 CG2 VAL A 31 5.448 -5.547 -5.339 1.00 0.00 C ATOM 0 H VAL A 31 8.062 -4.132 -6.172 1.00 0.00 H new ATOM 0 HA VAL A 31 7.202 -4.682 -3.424 1.00 0.00 H new ATOM 0 HB VAL A 31 7.291 -6.455 -5.899 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.033 -8.081 -4.546 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.646 -7.759 -3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.204 -7.025 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.835 -6.322 -5.799 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.957 -5.184 -4.436 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.575 -4.722 -6.040 1.00 0.00 H new ATOM 507 N SER A 32 9.272 -5.805 -2.689 1.00 0.00 N ATOM 508 CA SER A 32 10.470 -6.447 -2.174 1.00 0.00 C ATOM 509 C SER A 32 10.057 -7.478 -1.134 1.00 0.00 C ATOM 510 O SER A 32 8.887 -7.836 -1.073 1.00 0.00 O ATOM 511 CB SER A 32 11.400 -5.397 -1.561 1.00 0.00 C ATOM 512 OG SER A 32 11.847 -4.470 -2.540 1.00 0.00 O ATOM 0 H SER A 32 8.633 -5.480 -1.963 1.00 0.00 H new ATOM 0 HA SER A 32 11.009 -6.944 -2.980 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.878 -4.866 -0.765 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.258 -5.890 -1.105 1.00 0.00 H new ATOM 0 HG SER A 32 12.438 -3.810 -2.120 1.00 0.00 H new ATOM 518 N GLU A 33 10.992 -7.973 -0.341 1.00 0.00 N ATOM 519 CA GLU A 33 10.652 -8.905 0.731 1.00 0.00 C ATOM 520 C GLU A 33 11.378 -8.556 2.022 1.00 0.00 C ATOM 521 O GLU A 33 12.566 -8.835 2.175 1.00 0.00 O ATOM 522 CB GLU A 33 10.965 -10.346 0.333 1.00 0.00 C ATOM 523 CG GLU A 33 9.953 -10.957 -0.619 1.00 0.00 C ATOM 524 CD GLU A 33 10.197 -12.431 -0.838 1.00 0.00 C ATOM 525 OE1 GLU A 33 9.992 -13.216 0.108 1.00 0.00 O ATOM 526 OE2 GLU A 33 10.623 -12.808 -1.949 1.00 0.00 O ATOM 0 H GLU A 33 11.985 -7.750 -0.414 1.00 0.00 H new ATOM 0 HA GLU A 33 9.579 -8.816 0.902 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.951 -10.378 -0.131 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.017 -10.958 1.234 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.948 -10.811 -0.222 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.996 -10.437 -1.576 1.00 0.00 H new ATOM 533 N GLU A 34 10.643 -7.963 2.954 1.00 0.00 N ATOM 534 CA GLU A 34 11.202 -7.561 4.239 1.00 0.00 C ATOM 535 C GLU A 34 10.549 -8.348 5.372 1.00 0.00 C ATOM 536 O GLU A 34 9.328 -8.336 5.517 1.00 0.00 O ATOM 537 CB GLU A 34 10.995 -6.061 4.479 1.00 0.00 C ATOM 538 CG GLU A 34 11.679 -5.157 3.461 1.00 0.00 C ATOM 539 CD GLU A 34 13.186 -5.297 3.470 1.00 0.00 C ATOM 540 OE1 GLU A 34 13.833 -4.741 4.381 1.00 0.00 O ATOM 541 OE2 GLU A 34 13.731 -5.953 2.561 1.00 0.00 O ATOM 0 H GLU A 34 9.652 -7.749 2.843 1.00 0.00 H new ATOM 0 HA GLU A 34 12.271 -7.772 4.219 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.926 -5.849 4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 34 11.364 -5.811 5.474 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.303 -5.390 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.414 -4.120 3.667 1.00 0.00 H new ATOM 548 N SER A 35 11.371 -9.051 6.147 1.00 0.00 N ATOM 549 CA SER A 35 10.924 -9.756 7.355 1.00 0.00 C ATOM 550 C SER A 35 9.894 -10.855 7.046 1.00 0.00 C ATOM 551 O SER A 35 9.183 -11.323 7.939 1.00 0.00 O ATOM 552 CB SER A 35 10.352 -8.753 8.369 1.00 0.00 C ATOM 553 OG SER A 35 10.120 -9.363 9.629 1.00 0.00 O ATOM 0 H SER A 35 12.368 -9.151 5.958 1.00 0.00 H new ATOM 0 HA SER A 35 11.795 -10.250 7.785 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.045 -7.920 8.489 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.419 -8.339 7.986 1.00 0.00 H new ATOM 0 HG SER A 35 9.659 -10.218 9.499 1.00 0.00 H new ATOM 559 N GLY A 36 9.812 -11.263 5.788 1.00 0.00 N ATOM 560 CA GLY A 36 8.945 -12.360 5.423 1.00 0.00 C ATOM 561 C GLY A 36 7.600 -11.891 4.942 1.00 0.00 C ATOM 562 O GLY A 36 6.653 -12.670 4.860 1.00 0.00 O ATOM 0 H GLY A 36 10.332 -10.852 5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.421 -12.952 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.812 -13.016 6.283 1.00 0.00 H new ATOM 566 N GLN A 37 7.500 -10.605 4.670 1.00 0.00 N ATOM 567 CA GLN A 37 6.387 -10.085 3.932 1.00 0.00 C ATOM 568 C GLN A 37 6.929 -9.385 2.725 1.00 0.00 C ATOM 569 O GLN A 37 8.025 -8.836 2.763 1.00 0.00 O ATOM 570 CB GLN A 37 5.511 -9.139 4.762 1.00 0.00 C ATOM 571 CG GLN A 37 6.157 -8.586 6.020 1.00 0.00 C ATOM 572 CD GLN A 37 5.224 -7.663 6.775 1.00 0.00 C ATOM 573 OE1 GLN A 37 3.932 -7.950 6.703 1.00 0.00 O flip ATOM 574 NE2 GLN A 37 5.659 -6.717 7.430 1.00 0.00 N flip ATOM 0 H GLN A 37 8.185 -9.905 4.955 1.00 0.00 H new ATOM 0 HA GLN A 37 5.737 -10.912 3.646 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.211 -8.303 4.131 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.601 -9.668 5.044 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.455 -9.411 6.668 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.066 -8.046 5.754 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.662 -6.534 7.457 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.017 -6.116 7.946 1.00 0.00 H new ATOM 583 N GLN A 38 6.203 -9.445 1.637 1.00 0.00 N ATOM 584 CA GLN A 38 6.594 -8.701 0.477 1.00 0.00 C ATOM 585 C GLN A 38 6.271 -7.269 0.779 1.00 0.00 C ATOM 586 O GLN A 38 5.226 -6.973 1.347 1.00 0.00 O ATOM 587 CB GLN A 38 5.871 -9.192 -0.773 1.00 0.00 C ATOM 588 CG GLN A 38 5.553 -10.670 -0.761 1.00 0.00 C ATOM 589 CD GLN A 38 4.198 -10.930 -1.377 1.00 0.00 C ATOM 590 OE1 GLN A 38 3.160 -10.548 -0.654 1.00 0.00 O flip ATOM 591 NE2 GLN A 38 4.086 -11.374 -2.518 1.00 0.00 N flip ATOM 0 H GLN A 38 5.350 -9.995 1.535 1.00 0.00 H new ATOM 0 HA GLN A 38 7.656 -8.827 0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.943 -8.632 -0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 38 6.485 -8.970 -1.646 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.319 -11.216 -1.311 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.570 -11.042 0.263 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.916 -11.657 -3.039 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.163 -11.460 -2.944 1.00 0.00 H new ATOM 600 N VAL A 39 7.183 -6.397 0.468 1.00 0.00 N ATOM 601 CA VAL A 39 7.127 -5.069 0.980 1.00 0.00 C ATOM 602 C VAL A 39 7.138 -4.060 -0.137 1.00 0.00 C ATOM 603 O VAL A 39 7.902 -4.156 -1.083 1.00 0.00 O ATOM 604 CB VAL A 39 8.265 -4.881 1.993 1.00 0.00 C ATOM 605 CG1 VAL A 39 8.282 -3.508 2.600 1.00 0.00 C ATOM 606 CG2 VAL A 39 8.054 -5.902 3.058 1.00 0.00 C ATOM 0 H VAL A 39 7.978 -6.587 -0.142 1.00 0.00 H new ATOM 0 HA VAL A 39 6.187 -4.903 1.507 1.00 0.00 H new ATOM 0 HB VAL A 39 9.224 -4.999 1.488 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.107 -3.433 3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.410 -2.764 1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.341 -3.328 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.839 -5.813 3.808 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.083 -5.743 3.528 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.085 -6.899 2.618 1.00 0.00 H new ATOM 616 N LEU A 40 6.257 -3.114 -0.003 1.00 0.00 N ATOM 617 CA LEU A 40 5.918 -2.190 -1.043 1.00 0.00 C ATOM 618 C LEU A 40 6.494 -0.829 -0.713 1.00 0.00 C ATOM 619 O LEU A 40 6.248 -0.267 0.356 1.00 0.00 O ATOM 620 CB LEU A 40 4.399 -2.196 -1.130 1.00 0.00 C ATOM 621 CG LEU A 40 3.712 -1.236 -2.114 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.219 -1.485 -2.102 1.00 0.00 C ATOM 623 CD2 LEU A 40 3.982 0.225 -1.793 1.00 0.00 C ATOM 0 H LEU A 40 5.738 -2.960 0.861 1.00 0.00 H new ATOM 0 HA LEU A 40 6.335 -2.463 -2.013 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.087 -3.209 -1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.010 -1.983 -0.134 1.00 0.00 H new ATOM 0 HG LEU A 40 4.128 -1.434 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.731 -0.804 -2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.019 -2.514 -2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.830 -1.316 -1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.472 0.857 -2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.613 0.452 -0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.055 0.415 -1.836 1.00 0.00 H new ATOM 635 N TRP A 41 7.272 -0.311 -1.630 1.00 0.00 N ATOM 636 CA TRP A 41 7.957 0.937 -1.410 1.00 0.00 C ATOM 637 C TRP A 41 7.581 1.898 -2.522 1.00 0.00 C ATOM 638 O TRP A 41 8.073 1.756 -3.643 1.00 0.00 O ATOM 639 CB TRP A 41 9.496 0.745 -1.436 1.00 0.00 C ATOM 640 CG TRP A 41 10.015 -0.453 -0.680 1.00 0.00 C ATOM 641 CD1 TRP A 41 9.405 -1.656 -0.554 1.00 0.00 C ATOM 642 CD2 TRP A 41 11.267 -0.581 0.008 1.00 0.00 C ATOM 643 NE1 TRP A 41 10.154 -2.509 0.190 1.00 0.00 N ATOM 644 CE2 TRP A 41 11.307 -1.882 0.545 1.00 0.00 C ATOM 645 CE3 TRP A 41 12.351 0.267 0.235 1.00 0.00 C ATOM 646 CZ2 TRP A 41 12.369 -2.350 1.292 1.00 0.00 C ATOM 647 CZ3 TRP A 41 13.418 -0.204 0.977 1.00 0.00 C ATOM 648 CH2 TRP A 41 13.422 -1.505 1.498 1.00 0.00 C ATOM 0 H TRP A 41 7.447 -0.737 -2.540 1.00 0.00 H new ATOM 0 HA TRP A 41 7.666 1.323 -0.433 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.817 0.664 -2.475 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.963 1.641 -1.027 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.448 -1.904 -0.989 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.895 -3.463 0.441 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.357 1.272 -0.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.367 -3.350 1.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 14.264 0.442 1.159 1.00 0.00 H new ATOM 0 HH2 TRP A 41 14.272 -1.845 2.072 1.00 0.00 H new ATOM 659 N VAL A 42 6.667 2.819 -2.262 1.00 0.00 N ATOM 660 CA VAL A 42 6.403 3.858 -3.254 1.00 0.00 C ATOM 661 C VAL A 42 5.974 5.250 -2.688 1.00 0.00 C ATOM 662 O VAL A 42 5.360 6.033 -3.413 1.00 0.00 O ATOM 663 CB VAL A 42 5.363 3.343 -4.276 1.00 0.00 C ATOM 664 CG1 VAL A 42 3.946 3.402 -3.727 1.00 0.00 C ATOM 665 CG2 VAL A 42 5.475 4.086 -5.596 1.00 0.00 C ATOM 0 H VAL A 42 6.112 2.874 -1.408 1.00 0.00 H new ATOM 0 HA VAL A 42 7.364 4.051 -3.731 1.00 0.00 H new ATOM 0 HB VAL A 42 5.589 2.293 -4.462 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.249 3.031 -4.478 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.877 2.785 -2.831 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.695 4.433 -3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.731 3.702 -6.294 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.302 5.149 -5.431 1.00 0.00 H new ATOM 0 HG23 VAL A 42 6.472 3.941 -6.012 1.00 0.00 H new ATOM 675 N PRO A 43 6.274 5.632 -1.420 1.00 0.00 N ATOM 676 CA PRO A 43 5.935 6.968 -0.934 1.00 0.00 C ATOM 677 C PRO A 43 7.093 7.969 -1.008 1.00 0.00 C ATOM 678 O PRO A 43 7.847 8.020 -1.979 1.00 0.00 O ATOM 679 CB PRO A 43 5.655 6.646 0.511 1.00 0.00 C ATOM 680 CG PRO A 43 6.794 5.777 0.850 1.00 0.00 C ATOM 681 CD PRO A 43 6.874 4.844 -0.317 1.00 0.00 C ATOM 0 HA PRO A 43 5.138 7.440 -1.509 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.625 7.542 1.131 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.700 6.137 0.639 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.714 6.349 0.972 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.626 5.240 1.784 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.903 4.561 -0.537 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.322 3.922 -0.134 1.00 0.00 H new ATOM 689 N ASP A 44 7.204 8.752 0.058 1.00 0.00 N ATOM 690 CA ASP A 44 8.271 9.724 0.246 1.00 0.00 C ATOM 691 C ASP A 44 8.664 9.724 1.721 1.00 0.00 C ATOM 692 O ASP A 44 9.555 8.997 2.151 1.00 0.00 O ATOM 693 CB ASP A 44 7.791 11.122 -0.177 1.00 0.00 C ATOM 694 CG ASP A 44 8.791 12.215 0.138 1.00 0.00 C ATOM 695 OD1 ASP A 44 9.731 12.414 -0.654 1.00 0.00 O ATOM 696 OD2 ASP A 44 8.626 12.885 1.178 1.00 0.00 O ATOM 0 H ASP A 44 6.540 8.728 0.832 1.00 0.00 H new ATOM 0 HA ASP A 44 9.132 9.460 -0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 44 7.588 11.121 -1.248 1.00 0.00 H new ATOM 0 HB3 ASP A 44 6.849 11.344 0.325 1.00 0.00 H new ATOM 701 N GLU A 45 7.939 10.517 2.483 1.00 0.00 N ATOM 702 CA GLU A 45 8.035 10.555 3.924 1.00 0.00 C ATOM 703 C GLU A 45 6.676 10.942 4.457 1.00 0.00 C ATOM 704 O GLU A 45 6.085 10.242 5.277 1.00 0.00 O ATOM 705 CB GLU A 45 9.081 11.574 4.376 1.00 0.00 C ATOM 706 CG GLU A 45 9.065 11.829 5.873 1.00 0.00 C ATOM 707 CD GLU A 45 9.934 12.997 6.276 1.00 0.00 C ATOM 708 OE1 GLU A 45 9.437 14.142 6.269 1.00 0.00 O ATOM 709 OE2 GLU A 45 11.116 12.777 6.608 1.00 0.00 O ATOM 0 H GLU A 45 7.250 11.168 2.106 1.00 0.00 H new ATOM 0 HA GLU A 45 8.342 9.580 4.303 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.071 11.222 4.085 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.911 12.515 3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.040 12.016 6.194 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.404 10.933 6.393 1.00 0.00 H new ATOM 716 N ARG A 46 6.166 12.047 3.934 1.00 0.00 N ATOM 717 CA ARG A 46 4.816 12.485 4.262 1.00 0.00 C ATOM 718 C ARG A 46 3.824 11.674 3.451 1.00 0.00 C ATOM 719 O ARG A 46 2.714 11.383 3.890 1.00 0.00 O ATOM 720 CB ARG A 46 4.605 13.991 4.015 1.00 0.00 C ATOM 721 CG ARG A 46 4.589 14.416 2.548 1.00 0.00 C ATOM 722 CD ARG A 46 5.988 14.548 1.971 1.00 0.00 C ATOM 723 NE ARG A 46 6.859 15.361 2.820 1.00 0.00 N ATOM 724 CZ ARG A 46 7.878 16.100 2.375 1.00 0.00 C ATOM 725 NH1 ARG A 46 8.167 16.161 1.082 1.00 0.00 N ATOM 726 NH2 ARG A 46 8.615 16.782 3.237 1.00 0.00 N ATOM 0 H ARG A 46 6.663 12.655 3.283 1.00 0.00 H new ATOM 0 HA ARG A 46 4.659 12.320 5.328 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.662 14.289 4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.395 14.541 4.527 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.026 13.686 1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.068 15.369 2.454 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.424 13.557 1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.930 14.995 0.979 1.00 0.00 H new ATOM 0 HE ARG A 46 6.675 15.363 3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.607 15.638 0.409 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.949 16.731 0.761 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.403 16.741 4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.395 17.349 2.905 1.00 0.00 H new ATOM 740 N LEU A 47 4.273 11.274 2.270 1.00 0.00 N ATOM 741 CA LEU A 47 3.460 10.504 1.353 1.00 0.00 C ATOM 742 C LEU A 47 3.262 9.092 1.899 1.00 0.00 C ATOM 743 O LEU A 47 2.234 8.478 1.684 1.00 0.00 O ATOM 744 CB LEU A 47 4.145 10.478 -0.018 1.00 0.00 C ATOM 745 CG LEU A 47 3.240 10.183 -1.214 1.00 0.00 C ATOM 746 CD1 LEU A 47 3.964 10.486 -2.516 1.00 0.00 C ATOM 747 CD2 LEU A 47 2.788 8.736 -1.198 1.00 0.00 C ATOM 0 H LEU A 47 5.211 11.476 1.925 1.00 0.00 H new ATOM 0 HA LEU A 47 2.477 10.962 1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.625 11.443 -0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.936 9.728 0.007 1.00 0.00 H new ATOM 0 HG LEU A 47 2.362 10.824 -1.142 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.305 10.270 -3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 47 4.248 11.538 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.858 9.867 -2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.145 8.546 -2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.659 8.082 -1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.235 8.538 -0.280 1.00 0.00 H new ATOM 759 N ALA A 48 4.258 8.613 2.635 1.00 0.00 N ATOM 760 CA ALA A 48 4.252 7.273 3.233 1.00 0.00 C ATOM 761 C ALA A 48 2.904 6.923 3.868 1.00 0.00 C ATOM 762 O ALA A 48 2.325 5.854 3.617 1.00 0.00 O ATOM 763 CB ALA A 48 5.348 7.216 4.284 1.00 0.00 C ATOM 0 H ALA A 48 5.104 9.146 2.839 1.00 0.00 H new ATOM 0 HA ALA A 48 4.427 6.542 2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.362 6.227 4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.312 7.412 3.815 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.157 7.968 5.050 1.00 0.00 H new ATOM 769 N GLU A 49 2.391 7.866 4.632 1.00 0.00 N ATOM 770 CA GLU A 49 1.178 7.663 5.407 1.00 0.00 C ATOM 771 C GLU A 49 -0.015 7.678 4.474 1.00 0.00 C ATOM 772 O GLU A 49 -0.934 6.868 4.591 1.00 0.00 O ATOM 773 CB GLU A 49 1.041 8.769 6.455 1.00 0.00 C ATOM 774 CG GLU A 49 2.344 9.086 7.162 1.00 0.00 C ATOM 775 CD GLU A 49 2.216 10.226 8.149 1.00 0.00 C ATOM 776 OE1 GLU A 49 2.095 11.387 7.710 1.00 0.00 O ATOM 777 OE2 GLU A 49 2.256 9.967 9.371 1.00 0.00 O ATOM 0 H GLU A 49 2.801 8.794 4.735 1.00 0.00 H new ATOM 0 HA GLU A 49 1.225 6.702 5.918 1.00 0.00 H new ATOM 0 HB2 GLU A 49 0.667 9.673 5.974 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.297 8.470 7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.693 8.196 7.686 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.102 9.338 6.420 1.00 0.00 H new ATOM 784 N GLN A 50 0.047 8.582 3.513 1.00 0.00 N ATOM 785 CA GLN A 50 -0.993 8.737 2.524 1.00 0.00 C ATOM 786 C GLN A 50 -1.054 7.497 1.640 1.00 0.00 C ATOM 787 O GLN A 50 -2.130 7.063 1.229 1.00 0.00 O ATOM 788 CB GLN A 50 -0.707 10.018 1.713 1.00 0.00 C ATOM 789 CG GLN A 50 -0.712 9.867 0.194 1.00 0.00 C ATOM 790 CD GLN A 50 -2.096 9.964 -0.423 1.00 0.00 C ATOM 791 OE1 GLN A 50 -3.097 9.464 0.272 1.00 0.00 O flip ATOM 792 NE2 GLN A 50 -2.258 10.457 -1.535 1.00 0.00 N flip ATOM 0 H GLN A 50 0.826 9.230 3.400 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.969 8.839 2.998 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.448 10.769 1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.266 10.406 2.016 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.075 10.637 -0.241 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.273 8.904 -0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.461 10.835 -2.046 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.190 10.488 -1.948 1.00 0.00 H new ATOM 801 N VAL A 51 0.095 6.882 1.433 1.00 0.00 N ATOM 802 CA VAL A 51 0.214 5.837 0.447 1.00 0.00 C ATOM 803 C VAL A 51 -0.499 4.592 0.936 1.00 0.00 C ATOM 804 O VAL A 51 -1.443 4.149 0.315 1.00 0.00 O ATOM 805 CB VAL A 51 1.698 5.560 0.038 1.00 0.00 C ATOM 806 CG1 VAL A 51 2.356 4.432 0.818 1.00 0.00 C ATOM 807 CG2 VAL A 51 1.785 5.294 -1.456 1.00 0.00 C ATOM 0 H VAL A 51 0.957 7.092 1.937 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.273 6.173 -0.469 1.00 0.00 H new ATOM 0 HB VAL A 51 2.257 6.461 0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.383 4.303 0.475 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.356 4.676 1.880 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.801 3.507 0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.822 5.102 -1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.176 4.425 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.419 6.163 -2.002 1.00 0.00 H new ATOM 817 N ARG A 52 -0.130 4.068 2.086 1.00 0.00 N ATOM 818 CA ARG A 52 -0.790 2.850 2.531 1.00 0.00 C ATOM 819 C ARG A 52 -2.132 3.180 3.127 1.00 0.00 C ATOM 820 O ARG A 52 -3.174 2.707 2.666 1.00 0.00 O ATOM 821 CB ARG A 52 -0.010 2.093 3.590 1.00 0.00 C ATOM 822 CG ARG A 52 1.469 2.377 3.662 1.00 0.00 C ATOM 823 CD ARG A 52 2.027 1.721 4.906 1.00 0.00 C ATOM 824 NE ARG A 52 1.524 0.352 5.063 1.00 0.00 N ATOM 825 CZ ARG A 52 1.523 -0.323 6.217 1.00 0.00 C ATOM 826 NH1 ARG A 52 2.070 0.203 7.306 1.00 0.00 N ATOM 827 NH2 ARG A 52 0.978 -1.534 6.274 1.00 0.00 N ATOM 0 H ARG A 52 0.588 4.441 2.707 1.00 0.00 H new ATOM 0 HA ARG A 52 -0.875 2.222 1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -0.449 2.316 4.563 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -0.145 1.025 3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.971 1.993 2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 52 1.647 3.452 3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.116 1.706 4.854 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.758 2.311 5.782 1.00 0.00 H new ATOM 0 HE ARG A 52 1.150 -0.116 4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.495 1.129 7.267 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.065 -0.319 8.182 1.00 0.00 H new ATOM 0 HH21 ARG A 52 0.562 -1.946 5.439 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.976 -2.051 7.153 1.00 0.00 H new ATOM 841 N GLU A 53 -2.091 4.039 4.126 1.00 0.00 N ATOM 842 CA GLU A 53 -3.211 4.218 5.011 1.00 0.00 C ATOM 843 C GLU A 53 -4.350 4.896 4.321 1.00 0.00 C ATOM 844 O GLU A 53 -5.490 4.667 4.676 1.00 0.00 O ATOM 845 CB GLU A 53 -2.797 5.009 6.239 1.00 0.00 C ATOM 846 CG GLU A 53 -1.609 4.398 6.956 1.00 0.00 C ATOM 847 CD GLU A 53 -1.812 2.923 7.253 1.00 0.00 C ATOM 848 OE1 GLU A 53 -2.815 2.578 7.915 1.00 0.00 O ATOM 849 OE2 GLU A 53 -0.974 2.103 6.822 1.00 0.00 O ATOM 0 H GLU A 53 -1.285 4.625 4.341 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.547 3.229 5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.552 6.029 5.943 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.640 5.070 6.928 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.715 4.524 6.345 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.436 4.934 7.889 1.00 0.00 H new ATOM 856 N LEU A 54 -4.069 5.704 3.320 1.00 0.00 N ATOM 857 CA LEU A 54 -5.143 6.356 2.633 1.00 0.00 C ATOM 858 C LEU A 54 -5.565 5.552 1.439 1.00 0.00 C ATOM 859 O LEU A 54 -6.725 5.560 1.108 1.00 0.00 O ATOM 860 CB LEU A 54 -4.835 7.799 2.256 1.00 0.00 C ATOM 861 CG LEU A 54 -4.937 8.776 3.421 1.00 0.00 C ATOM 862 CD1 LEU A 54 -3.761 8.585 4.357 1.00 0.00 C ATOM 863 CD2 LEU A 54 -5.017 10.212 2.924 1.00 0.00 C ATOM 0 H LEU A 54 -3.132 5.916 2.978 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.976 6.410 3.333 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.829 7.849 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.521 8.113 1.470 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.855 8.571 3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.840 9.286 5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.764 7.565 4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.832 8.766 3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -5.089 10.888 3.776 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.122 10.448 2.348 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.897 10.330 2.292 1.00 0.00 H new ATOM 875 N TYR A 55 -4.661 4.818 0.810 1.00 0.00 N ATOM 876 CA TYR A 55 -5.082 3.952 -0.288 1.00 0.00 C ATOM 877 C TYR A 55 -6.264 3.099 0.150 1.00 0.00 C ATOM 878 O TYR A 55 -7.219 2.905 -0.595 1.00 0.00 O ATOM 879 CB TYR A 55 -3.946 3.054 -0.766 1.00 0.00 C ATOM 880 CG TYR A 55 -3.065 3.677 -1.832 1.00 0.00 C ATOM 881 CD1 TYR A 55 -3.079 5.047 -2.070 1.00 0.00 C ATOM 882 CD2 TYR A 55 -2.212 2.888 -2.594 1.00 0.00 C ATOM 883 CE1 TYR A 55 -2.274 5.611 -3.038 1.00 0.00 C ATOM 884 CE2 TYR A 55 -1.404 3.446 -3.565 1.00 0.00 C ATOM 885 CZ TYR A 55 -1.438 4.805 -3.783 1.00 0.00 C ATOM 886 OH TYR A 55 -0.635 5.359 -4.750 1.00 0.00 O ATOM 0 H TYR A 55 -3.665 4.800 1.027 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.376 4.590 -1.121 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.326 2.785 0.089 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.370 2.129 -1.156 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.731 5.680 -1.487 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -2.180 1.822 -2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.298 6.677 -3.212 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.748 2.819 -4.151 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.108 4.654 -5.181 1.00 0.00 H new ATOM 896 N ARG A 56 -6.205 2.655 1.396 1.00 0.00 N ATOM 897 CA ARG A 56 -7.225 1.782 1.969 1.00 0.00 C ATOM 898 C ARG A 56 -8.461 2.541 2.487 1.00 0.00 C ATOM 899 O ARG A 56 -9.354 1.928 3.065 1.00 0.00 O ATOM 900 CB ARG A 56 -6.596 0.959 3.090 1.00 0.00 C ATOM 901 CG ARG A 56 -5.703 1.785 3.960 1.00 0.00 C ATOM 902 CD ARG A 56 -4.882 0.951 4.943 1.00 0.00 C ATOM 903 NE ARG A 56 -5.704 0.059 5.759 1.00 0.00 N ATOM 904 CZ ARG A 56 -5.781 0.113 7.090 1.00 0.00 C ATOM 905 NH1 ARG A 56 -5.089 1.015 7.775 1.00 0.00 N ATOM 906 NH2 ARG A 56 -6.526 -0.766 7.742 1.00 0.00 N ATOM 0 H ARG A 56 -5.450 2.888 2.041 1.00 0.00 H new ATOM 0 HA ARG A 56 -7.588 1.133 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -7.383 0.514 3.698 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.023 0.138 2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.027 2.363 3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.309 2.500 4.517 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.153 0.359 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.320 1.618 5.597 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.255 -0.652 5.279 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.489 1.678 7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.157 1.045 8.792 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.039 -1.482 7.227 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.587 -0.728 8.759 1.00 0.00 H new ATOM 920 N ARG A 57 -8.525 3.865 2.307 1.00 0.00 N ATOM 921 CA ARG A 57 -9.656 4.640 2.846 1.00 0.00 C ATOM 922 C ARG A 57 -10.097 5.812 1.951 1.00 0.00 C ATOM 923 O ARG A 57 -11.271 6.167 1.936 1.00 0.00 O ATOM 924 CB ARG A 57 -9.326 5.164 4.249 1.00 0.00 C ATOM 925 CG ARG A 57 -7.981 5.862 4.348 1.00 0.00 C ATOM 926 CD ARG A 57 -7.719 6.401 5.743 1.00 0.00 C ATOM 927 NE ARG A 57 -7.680 5.337 6.745 1.00 0.00 N ATOM 928 CZ ARG A 57 -7.073 5.447 7.927 1.00 0.00 C ATOM 929 NH1 ARG A 57 -6.486 6.584 8.282 1.00 0.00 N ATOM 930 NH2 ARG A 57 -7.068 4.419 8.763 1.00 0.00 N ATOM 0 H ARG A 57 -7.827 4.415 1.805 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.495 3.945 2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -10.107 5.858 4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.343 4.330 4.950 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.190 5.164 4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.945 6.682 3.630 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.772 6.941 5.751 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.497 7.118 6.006 1.00 0.00 H new ATOM 0 HE ARG A 57 -8.146 4.456 6.526 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -6.497 7.383 7.648 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -6.024 6.658 9.188 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -7.528 3.547 8.502 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -6.605 4.500 9.668 1.00 0.00 H new ATOM 944 N TYR A 58 -9.164 6.438 1.247 1.00 0.00 N ATOM 945 CA TYR A 58 -9.488 7.584 0.391 1.00 0.00 C ATOM 946 C TYR A 58 -9.303 7.274 -1.108 1.00 0.00 C ATOM 947 O TYR A 58 -10.266 7.336 -1.846 1.00 0.00 O ATOM 948 CB TYR A 58 -8.681 8.824 0.806 1.00 0.00 C ATOM 949 CG TYR A 58 -9.155 9.480 2.083 1.00 0.00 C ATOM 950 CD1 TYR A 58 -9.372 8.726 3.215 1.00 0.00 C ATOM 951 CD2 TYR A 58 -9.367 10.851 2.160 1.00 0.00 C ATOM 952 CE1 TYR A 58 -9.786 9.294 4.392 1.00 0.00 C ATOM 953 CE2 TYR A 58 -9.788 11.441 3.339 1.00 0.00 C ATOM 954 CZ TYR A 58 -9.996 10.654 4.456 1.00 0.00 C ATOM 955 OH TYR A 58 -10.408 11.225 5.637 1.00 0.00 O ATOM 0 H TYR A 58 -8.178 6.177 1.248 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.547 7.798 0.536 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.636 8.539 0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.722 9.556 -0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.212 7.659 3.174 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.201 11.465 1.287 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.947 8.678 5.265 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.953 12.507 3.386 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.509 12.192 5.515 1.00 0.00 H new ATOM 965 N PRO A 59 -8.073 7.027 -1.611 1.00 0.00 N ATOM 966 CA PRO A 59 -7.863 6.499 -2.970 1.00 0.00 C ATOM 967 C PRO A 59 -8.799 5.350 -3.378 1.00 0.00 C ATOM 968 O PRO A 59 -9.346 5.380 -4.478 1.00 0.00 O ATOM 969 CB PRO A 59 -6.419 6.027 -2.912 1.00 0.00 C ATOM 970 CG PRO A 59 -5.763 7.014 -2.024 1.00 0.00 C ATOM 971 CD PRO A 59 -6.783 7.374 -0.988 1.00 0.00 C ATOM 0 HA PRO A 59 -8.078 7.257 -3.723 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.344 5.016 -2.512 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.962 6.013 -3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.870 6.592 -1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.447 7.894 -2.584 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.625 6.818 -0.064 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.736 8.433 -0.734 1.00 0.00 H new