USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 23 TYR OH : rot 34:sc= 1.4 USER MOD Set 1.2: A 32 TYR OH : rot -130:sc= 0.142 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.992 (180deg=0.107) USER MOD Single : A 5 HIS : no HD1:sc= -0.58 X(o=-0.58,f=-0.081) USER MOD Single : A 7 SER OG : rot 180:sc= -0.157 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=0.96) USER MOD Single : A 12 GLN : amide:sc= -0.332 K(o=-0.33,f=-2.3!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.95! C(o=-2!,f=-2.4!) USER MOD Single : A 35 LYS NZ :NH3+ -146:sc= -1.03 (180deg=-1.39) USER MOD Single : A 38 THR OG1 : rot 171:sc= -0.954 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -1.14 K(o=-1.1,f=-2.7!) USER MOD Single : A 44 SER OG : rot -160:sc= 0.0115 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.761 -4.061 2.995 1.00 0.00 N ATOM 2 CA CYS A 1 -11.433 -3.394 3.040 1.00 0.00 C ATOM 3 C CYS A 1 -10.952 -3.047 1.632 1.00 0.00 C ATOM 4 O CYS A 1 -11.749 -2.969 0.697 1.00 0.00 O ATOM 5 CB CYS A 1 -10.411 -4.315 3.737 1.00 0.00 C ATOM 6 SG CYS A 1 -11.105 -5.818 4.506 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.862 -4.689 3.817 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.512 -3.342 3.015 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.840 -4.619 2.121 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.528 -2.467 3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.661 -4.615 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.895 -3.740 4.506 1.00 0.00 H new ATOM 11 N VAL A 2 -9.645 -2.842 1.485 1.00 0.00 N ATOM 12 CA VAL A 2 -9.064 -2.508 0.191 1.00 0.00 C ATOM 13 C VAL A 2 -8.597 -3.760 -0.529 1.00 0.00 C ATOM 14 O VAL A 2 -8.430 -4.815 0.083 1.00 0.00 O ATOM 15 CB VAL A 2 -7.877 -1.534 0.336 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.491 -0.954 -1.016 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.208 -0.424 1.323 1.00 0.00 C ATOM 0 H VAL A 2 -8.970 -2.902 2.247 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.845 -2.022 -0.393 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.025 -2.091 0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.652 -0.269 -0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.204 -1.761 -1.690 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.340 -0.415 -1.436 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.357 0.251 1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.077 0.131 0.969 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.428 -0.858 2.298 1.00 0.00 H new ATOM 27 N ARG A 3 -8.400 -3.643 -1.835 1.00 0.00 N ATOM 28 CA ARG A 3 -7.969 -4.775 -2.632 1.00 0.00 C ATOM 29 C ARG A 3 -6.471 -5.018 -2.476 1.00 0.00 C ATOM 30 O ARG A 3 -5.834 -4.464 -1.580 1.00 0.00 O ATOM 31 CB ARG A 3 -8.317 -4.555 -4.106 1.00 0.00 C ATOM 32 CG ARG A 3 -9.731 -4.045 -4.329 1.00 0.00 C ATOM 33 CD ARG A 3 -9.936 -3.576 -5.760 1.00 0.00 C ATOM 34 NE ARG A 3 -11.351 -3.481 -6.109 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.804 -2.865 -7.199 1.00 0.00 C ATOM 36 NH1 ARG A 3 -10.959 -2.293 -8.047 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.108 -2.825 -7.442 1.00 0.00 N ATOM 0 H ARG A 3 -8.532 -2.778 -2.360 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.497 -5.658 -2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.611 -3.843 -4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.189 -5.494 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.445 -4.836 -4.099 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.935 -3.223 -3.643 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.464 -2.603 -5.893 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.440 -4.267 -6.442 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.031 -3.911 -5.482 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.956 -2.324 -7.866 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.313 -1.823 -8.880 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.761 -3.266 -6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.457 -2.354 -8.276 1.00 0.00 H new ATOM 51 N LEU A 4 -5.916 -5.851 -3.350 1.00 0.00 N ATOM 52 CA LEU A 4 -4.502 -6.173 -3.312 1.00 0.00 C ATOM 53 C LEU A 4 -3.654 -4.976 -3.718 1.00 0.00 C ATOM 54 O LEU A 4 -2.505 -4.843 -3.297 1.00 0.00 O ATOM 55 CB LEU A 4 -4.222 -7.348 -4.244 1.00 0.00 C ATOM 56 CG LEU A 4 -2.849 -7.980 -4.067 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.872 -9.006 -2.945 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.378 -8.613 -5.369 1.00 0.00 C ATOM 0 H LEU A 4 -6.432 -6.316 -4.097 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.237 -6.442 -2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.983 -8.112 -4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.322 -7.009 -5.275 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.143 -7.195 -3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.881 -9.446 -2.834 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.159 -8.519 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.592 -9.789 -3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.395 -9.059 -5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.085 -9.385 -5.675 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.317 -7.849 -6.144 1.00 0.00 H new ATOM 70 N HIS A 5 -4.229 -4.103 -4.537 1.00 0.00 N ATOM 71 CA HIS A 5 -3.534 -2.917 -4.998 1.00 0.00 C ATOM 72 C HIS A 5 -4.523 -1.825 -5.391 1.00 0.00 C ATOM 73 O HIS A 5 -4.672 -1.498 -6.568 1.00 0.00 O ATOM 74 CB HIS A 5 -2.614 -3.250 -6.177 1.00 0.00 C ATOM 75 CG HIS A 5 -3.125 -4.353 -7.051 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.300 -5.281 -7.652 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.386 -4.677 -7.425 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.032 -6.127 -8.356 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.300 -5.782 -8.234 1.00 0.00 N ATOM 0 H HIS A 5 -5.180 -4.199 -4.894 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.922 -2.547 -4.175 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.476 -2.354 -6.782 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.633 -3.529 -5.792 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.291 -4.161 -7.139 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.656 -6.959 -8.933 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.089 -6.260 -8.670 1.00 0.00 H new ATOM 88 N GLU A 6 -5.198 -1.263 -4.393 1.00 0.00 N ATOM 89 CA GLU A 6 -6.173 -0.205 -4.625 1.00 0.00 C ATOM 90 C GLU A 6 -6.047 0.886 -3.566 1.00 0.00 C ATOM 91 O GLU A 6 -5.456 0.672 -2.507 1.00 0.00 O ATOM 92 CB GLU A 6 -7.591 -0.779 -4.620 1.00 0.00 C ATOM 93 CG GLU A 6 -8.515 -0.127 -5.634 1.00 0.00 C ATOM 94 CD GLU A 6 -8.127 -0.444 -7.065 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.970 -0.859 -7.289 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.980 -0.278 -7.962 1.00 0.00 O ATOM 0 H GLU A 6 -5.086 -1.524 -3.413 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.973 0.235 -5.602 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.541 -1.849 -4.822 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.018 -0.662 -3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.537 -0.461 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.503 0.953 -5.489 1.00 0.00 H new ATOM 103 N SER A 7 -6.605 2.056 -3.860 1.00 0.00 N ATOM 104 CA SER A 7 -6.552 3.180 -2.933 1.00 0.00 C ATOM 105 C SER A 7 -7.587 3.025 -1.822 1.00 0.00 C ATOM 106 O SER A 7 -8.610 2.364 -2.001 1.00 0.00 O ATOM 107 CB SER A 7 -6.782 4.495 -3.679 1.00 0.00 C ATOM 108 OG SER A 7 -8.152 4.670 -3.995 1.00 0.00 O ATOM 0 H SER A 7 -7.098 2.250 -4.731 1.00 0.00 H new ATOM 0 HA SER A 7 -5.561 3.194 -2.479 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.437 5.329 -3.067 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.190 4.506 -4.594 1.00 0.00 H new ATOM 0 HG SER A 7 -8.272 5.519 -4.470 1.00 0.00 H new ATOM 114 N CYS A 8 -7.316 3.644 -0.676 1.00 0.00 N ATOM 115 CA CYS A 8 -8.227 3.580 0.465 1.00 0.00 C ATOM 116 C CYS A 8 -8.857 4.943 0.751 1.00 0.00 C ATOM 117 O CYS A 8 -9.758 5.049 1.581 1.00 0.00 O ATOM 118 CB CYS A 8 -7.491 3.075 1.709 1.00 0.00 C ATOM 119 SG CYS A 8 -5.841 3.807 1.956 1.00 0.00 S ATOM 0 H CYS A 8 -6.474 4.195 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.025 2.882 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.102 3.283 2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.388 1.992 1.641 1.00 0.00 H new ATOM 124 N LEU A 9 -8.374 5.977 0.053 1.00 0.00 N ATOM 125 CA LEU A 9 -8.871 7.351 0.210 1.00 0.00 C ATOM 126 C LEU A 9 -9.507 7.591 1.580 1.00 0.00 C ATOM 127 O LEU A 9 -10.688 7.311 1.786 1.00 0.00 O ATOM 128 CB LEU A 9 -9.885 7.670 -0.890 1.00 0.00 C ATOM 129 CG LEU A 9 -10.911 6.570 -1.166 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.179 7.160 -1.764 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.323 5.515 -2.093 1.00 0.00 C ATOM 0 H LEU A 9 -7.628 5.886 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.009 8.014 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.417 8.582 -0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.343 7.880 -1.812 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.168 6.093 -0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.897 6.362 -1.954 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.610 7.878 -1.067 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.940 7.663 -2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.066 4.739 -2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.038 5.979 -3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.444 5.070 -1.627 1.00 0.00 H new ATOM 143 N GLY A 10 -8.716 8.118 2.509 1.00 0.00 N ATOM 144 CA GLY A 10 -9.217 8.391 3.844 1.00 0.00 C ATOM 145 C GLY A 10 -8.348 7.782 4.928 1.00 0.00 C ATOM 146 O GLY A 10 -8.342 8.250 6.067 1.00 0.00 O ATOM 0 H GLY A 10 -7.736 8.361 2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.275 9.469 3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.231 8.001 3.934 1.00 0.00 H new ATOM 150 N GLN A 11 -7.611 6.731 4.572 1.00 0.00 N ATOM 151 CA GLN A 11 -6.729 6.045 5.516 1.00 0.00 C ATOM 152 C GLN A 11 -7.517 5.200 6.522 1.00 0.00 C ATOM 153 O GLN A 11 -6.927 4.471 7.319 1.00 0.00 O ATOM 154 CB GLN A 11 -5.854 7.057 6.262 1.00 0.00 C ATOM 155 CG GLN A 11 -4.405 6.621 6.402 1.00 0.00 C ATOM 156 CD GLN A 11 -4.006 6.373 7.842 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.563 5.504 8.514 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.033 7.136 8.328 1.00 0.00 N ATOM 0 H GLN A 11 -7.607 6.334 3.632 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.095 5.374 4.937 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.888 8.011 5.737 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.272 7.224 7.255 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.246 5.711 5.823 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.757 7.387 5.976 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.598 7.845 7.738 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.721 7.013 9.291 1.00 0.00 H new ATOM 167 N GLN A 12 -8.845 5.289 6.481 1.00 0.00 N ATOM 168 CA GLN A 12 -9.689 4.520 7.389 1.00 0.00 C ATOM 169 C GLN A 12 -10.139 3.213 6.743 1.00 0.00 C ATOM 170 O GLN A 12 -11.179 2.660 7.099 1.00 0.00 O ATOM 171 CB GLN A 12 -10.910 5.344 7.805 1.00 0.00 C ATOM 172 CG GLN A 12 -11.583 4.836 9.070 1.00 0.00 C ATOM 173 CD GLN A 12 -11.371 5.759 10.255 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.566 6.689 10.196 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.094 5.506 11.340 1.00 0.00 N ATOM 0 H GLN A 12 -9.357 5.884 5.830 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.101 4.281 8.275 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.605 6.380 7.956 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.635 5.341 6.991 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.652 4.724 8.888 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.195 3.846 9.311 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.750 4.725 11.345 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.994 6.093 12.168 1.00 0.00 H new ATOM 184 N VAL A 13 -9.354 2.724 5.787 1.00 0.00 N ATOM 185 CA VAL A 13 -9.680 1.486 5.092 1.00 0.00 C ATOM 186 C VAL A 13 -8.427 0.654 4.826 1.00 0.00 C ATOM 187 O VAL A 13 -7.806 0.775 3.771 1.00 0.00 O ATOM 188 CB VAL A 13 -10.388 1.767 3.751 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.873 0.471 3.120 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.544 2.735 3.953 1.00 0.00 C ATOM 0 H VAL A 13 -8.489 3.167 5.477 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.352 0.926 5.743 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.671 2.228 3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.370 0.690 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.022 -0.186 2.939 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.575 -0.021 3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.033 2.923 2.997 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.263 2.303 4.649 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.166 3.674 4.358 1.00 0.00 H new ATOM 200 N PRO A 14 -8.043 -0.208 5.782 1.00 0.00 N ATOM 201 CA PRO A 14 -6.860 -1.062 5.642 1.00 0.00 C ATOM 202 C PRO A 14 -7.045 -2.127 4.568 1.00 0.00 C ATOM 203 O PRO A 14 -8.171 -2.451 4.189 1.00 0.00 O ATOM 204 CB PRO A 14 -6.716 -1.714 7.018 1.00 0.00 C ATOM 205 CG PRO A 14 -8.083 -1.663 7.611 1.00 0.00 C ATOM 206 CD PRO A 14 -8.728 -0.418 7.070 1.00 0.00 C ATOM 0 HA PRO A 14 -5.983 -0.492 5.337 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.360 -2.741 6.933 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.997 -1.177 7.636 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.658 -2.549 7.340 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.034 -1.635 8.700 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.802 -0.548 6.937 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.590 0.430 7.741 1.00 0.00 H new ATOM 214 N CYS A 15 -5.936 -2.665 4.078 1.00 0.00 N ATOM 215 CA CYS A 15 -5.976 -3.691 3.044 1.00 0.00 C ATOM 216 C CYS A 15 -6.656 -4.959 3.549 1.00 0.00 C ATOM 217 O CYS A 15 -6.358 -5.446 4.640 1.00 0.00 O ATOM 218 CB CYS A 15 -4.566 -4.025 2.562 1.00 0.00 C ATOM 219 SG CYS A 15 -4.517 -4.908 0.971 1.00 0.00 S ATOM 0 H CYS A 15 -4.996 -2.408 4.380 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.556 -3.293 2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.996 -3.100 2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.069 -4.632 3.318 1.00 0.00 H new ATOM 224 N CYS A 16 -7.560 -5.498 2.738 1.00 0.00 N ATOM 225 CA CYS A 16 -8.272 -6.720 3.086 1.00 0.00 C ATOM 226 C CYS A 16 -7.352 -7.940 3.002 1.00 0.00 C ATOM 227 O CYS A 16 -7.753 -9.050 3.353 1.00 0.00 O ATOM 228 CB CYS A 16 -9.474 -6.911 2.161 1.00 0.00 C ATOM 229 SG CYS A 16 -11.055 -7.206 3.023 1.00 0.00 S ATOM 0 H CYS A 16 -7.817 -5.105 1.832 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.620 -6.625 4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.577 -6.026 1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.275 -7.752 1.497 1.00 0.00 H new ATOM 234 N ASP A 17 -6.123 -7.735 2.527 1.00 0.00 N ATOM 235 CA ASP A 17 -5.167 -8.830 2.392 1.00 0.00 C ATOM 236 C ASP A 17 -4.304 -8.978 3.645 1.00 0.00 C ATOM 237 O ASP A 17 -3.821 -7.988 4.202 1.00 0.00 O ATOM 238 CB ASP A 17 -4.275 -8.602 1.171 1.00 0.00 C ATOM 239 CG ASP A 17 -4.953 -9.007 -0.123 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.610 -10.069 -0.143 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.827 -8.262 -1.118 1.00 0.00 O ATOM 0 H ASP A 17 -5.769 -6.825 2.231 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.734 -9.752 2.261 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.997 -7.549 1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.352 -9.170 1.288 1.00 0.00 H new ATOM 246 N PRO A 18 -4.085 -10.225 4.103 1.00 0.00 N ATOM 247 CA PRO A 18 -3.266 -10.498 5.287 1.00 0.00 C ATOM 248 C PRO A 18 -1.880 -9.881 5.170 1.00 0.00 C ATOM 249 O PRO A 18 -1.243 -9.953 4.118 1.00 0.00 O ATOM 250 CB PRO A 18 -3.175 -12.031 5.333 1.00 0.00 C ATOM 251 CG PRO A 18 -3.630 -12.498 3.991 1.00 0.00 C ATOM 252 CD PRO A 18 -4.600 -11.462 3.500 1.00 0.00 C ATOM 0 HA PRO A 18 -3.700 -10.069 6.190 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.155 -12.358 5.537 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.805 -12.438 6.124 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.788 -12.599 3.307 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.105 -13.477 4.059 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.616 -11.406 2.412 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.619 -11.676 3.823 1.00 0.00 H new ATOM 260 N CYS A 19 -1.420 -9.262 6.251 1.00 0.00 N ATOM 261 CA CYS A 19 -0.111 -8.619 6.265 1.00 0.00 C ATOM 262 C CYS A 19 -0.065 -7.442 5.288 1.00 0.00 C ATOM 263 O CYS A 19 1.006 -6.915 4.991 1.00 0.00 O ATOM 264 CB CYS A 19 0.986 -9.631 5.919 1.00 0.00 C ATOM 265 SG CYS A 19 2.681 -8.988 6.108 1.00 0.00 S ATOM 0 H CYS A 19 -1.934 -9.192 7.129 1.00 0.00 H new ATOM 0 HA CYS A 19 0.063 -8.237 7.271 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.869 -10.508 6.555 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.848 -9.962 4.890 1.00 0.00 H new ATOM 270 N ALA A 20 -1.232 -7.030 4.790 1.00 0.00 N ATOM 271 CA ALA A 20 -1.306 -5.916 3.855 1.00 0.00 C ATOM 272 C ALA A 20 -1.931 -4.692 4.515 1.00 0.00 C ATOM 273 O ALA A 20 -2.945 -4.798 5.206 1.00 0.00 O ATOM 274 CB ALA A 20 -2.097 -6.317 2.619 1.00 0.00 C ATOM 0 H ALA A 20 -2.132 -7.451 5.019 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.292 -5.656 3.552 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.145 -5.475 1.928 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.607 -7.159 2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.107 -6.604 2.911 1.00 0.00 H new ATOM 280 N THR A 21 -1.321 -3.530 4.303 1.00 0.00 N ATOM 281 CA THR A 21 -1.823 -2.290 4.882 1.00 0.00 C ATOM 282 C THR A 21 -1.720 -1.139 3.887 1.00 0.00 C ATOM 283 O THR A 21 -0.783 -1.074 3.091 1.00 0.00 O ATOM 284 CB THR A 21 -1.048 -1.950 6.155 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.496 -0.722 6.704 1.00 0.00 O ATOM 286 CG2 THR A 21 0.446 -1.832 5.935 1.00 0.00 C ATOM 0 H THR A 21 -0.480 -3.422 3.736 1.00 0.00 H new ATOM 0 HA THR A 21 -2.874 -2.435 5.130 1.00 0.00 H new ATOM 0 HB THR A 21 -1.236 -2.781 6.835 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.989 -0.524 7.519 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.935 -1.589 6.879 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.834 -2.778 5.558 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.646 -1.043 5.210 1.00 0.00 H new ATOM 294 N CYS A 22 -2.690 -0.230 3.939 1.00 0.00 N ATOM 295 CA CYS A 22 -2.710 0.923 3.046 1.00 0.00 C ATOM 296 C CYS A 22 -1.658 1.948 3.455 1.00 0.00 C ATOM 297 O CYS A 22 -1.572 2.332 4.621 1.00 0.00 O ATOM 298 CB CYS A 22 -4.096 1.571 3.045 1.00 0.00 C ATOM 299 SG CYS A 22 -4.572 2.307 1.448 1.00 0.00 S ATOM 0 H CYS A 22 -3.473 -0.271 4.591 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.479 0.574 2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.836 0.820 3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.124 2.345 3.812 1.00 0.00 H new ATOM 304 N TYR A 23 -0.863 2.392 2.486 1.00 0.00 N ATOM 305 CA TYR A 23 0.179 3.380 2.747 1.00 0.00 C ATOM 306 C TYR A 23 0.135 4.500 1.711 1.00 0.00 C ATOM 307 O TYR A 23 -0.239 4.277 0.557 1.00 0.00 O ATOM 308 CB TYR A 23 1.560 2.710 2.762 1.00 0.00 C ATOM 309 CG TYR A 23 2.227 2.624 1.405 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.590 2.014 0.332 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.495 3.155 1.199 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.196 1.936 -0.907 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.109 3.080 -0.038 1.00 0.00 C ATOM 314 CZ TYR A 23 3.456 2.469 -1.088 1.00 0.00 C ATOM 315 OH TYR A 23 4.062 2.391 -2.320 1.00 0.00 O ATOM 0 H TYR A 23 -0.920 2.084 1.515 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.003 3.819 3.728 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.211 3.262 3.439 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.458 1.704 3.168 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.605 1.594 0.469 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.009 3.634 2.019 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.686 1.460 -1.731 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.095 3.498 -0.181 1.00 0.00 H new ATOM 0 HH TYR A 23 3.384 2.466 -3.023 1.00 0.00 H new ATOM 325 N CYS A 24 0.518 5.702 2.131 1.00 0.00 N ATOM 326 CA CYS A 24 0.522 6.859 1.244 1.00 0.00 C ATOM 327 C CYS A 24 1.941 7.200 0.798 1.00 0.00 C ATOM 328 O CYS A 24 2.858 7.268 1.618 1.00 0.00 O ATOM 329 CB CYS A 24 -0.104 8.066 1.944 1.00 0.00 C ATOM 330 SG CYS A 24 -1.695 7.711 2.758 1.00 0.00 S ATOM 0 H CYS A 24 0.830 5.900 3.082 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.068 6.609 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.596 8.444 2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.252 8.861 1.213 1.00 0.00 H new ATOM 335 N ARG A 25 2.115 7.415 -0.502 1.00 0.00 N ATOM 336 CA ARG A 25 3.425 7.752 -1.047 1.00 0.00 C ATOM 337 C ARG A 25 3.821 9.182 -0.696 1.00 0.00 C ATOM 338 O ARG A 25 4.967 9.588 -0.894 1.00 0.00 O ATOM 339 CB ARG A 25 3.440 7.557 -2.559 1.00 0.00 C ATOM 340 CG ARG A 25 4.448 6.519 -3.027 1.00 0.00 C ATOM 341 CD ARG A 25 4.245 6.169 -4.493 1.00 0.00 C ATOM 342 NE ARG A 25 5.490 5.746 -5.130 1.00 0.00 N ATOM 343 CZ ARG A 25 5.544 5.056 -6.266 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.427 4.709 -6.895 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.718 4.709 -6.775 1.00 0.00 N ATOM 0 H ARG A 25 1.369 7.362 -1.195 1.00 0.00 H new ATOM 0 HA ARG A 25 4.155 7.080 -0.597 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.445 7.260 -2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.663 8.510 -3.038 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.459 6.899 -2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.354 5.619 -2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.506 5.373 -4.577 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.843 7.034 -5.020 1.00 0.00 H new ATOM 0 HE ARG A 25 6.369 5.994 -4.677 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.521 4.972 -6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.475 4.180 -7.766 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.579 4.971 -6.296 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.760 4.180 -7.646 1.00 0.00 H new ATOM 359 N PHE A 26 2.869 9.938 -0.168 1.00 0.00 N ATOM 360 CA PHE A 26 3.109 11.318 0.221 1.00 0.00 C ATOM 361 C PHE A 26 2.284 11.657 1.461 1.00 0.00 C ATOM 362 O PHE A 26 1.911 10.767 2.226 1.00 0.00 O ATOM 363 CB PHE A 26 2.759 12.261 -0.936 1.00 0.00 C ATOM 364 CG PHE A 26 3.828 13.275 -1.230 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.515 13.898 -0.200 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.144 13.606 -2.538 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.497 14.833 -0.470 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.126 14.540 -2.814 1.00 0.00 C ATOM 369 CZ PHE A 26 5.803 15.153 -1.779 1.00 0.00 C ATOM 0 H PHE A 26 1.917 9.615 0.001 1.00 0.00 H new ATOM 0 HA PHE A 26 4.165 11.445 0.459 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.575 11.669 -1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.831 12.782 -0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.281 13.650 0.825 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.617 13.129 -3.351 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.024 15.313 0.341 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.363 14.789 -3.838 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.571 15.882 -1.992 1.00 0.00 H new ATOM 379 N PHE A 27 1.992 12.937 1.655 1.00 0.00 N ATOM 380 CA PHE A 27 1.209 13.377 2.788 1.00 0.00 C ATOM 381 C PHE A 27 -0.133 12.650 2.819 1.00 0.00 C ATOM 382 O PHE A 27 -0.387 11.828 3.700 1.00 0.00 O ATOM 383 CB PHE A 27 0.991 14.892 2.723 1.00 0.00 C ATOM 384 CG PHE A 27 1.632 15.580 1.547 1.00 0.00 C ATOM 385 CD1 PHE A 27 0.977 15.654 0.329 1.00 0.00 C ATOM 386 CD2 PHE A 27 2.890 16.150 1.664 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.563 16.285 -0.752 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.481 16.783 0.587 1.00 0.00 C ATOM 389 CZ PHE A 27 2.817 16.851 -0.622 1.00 0.00 C ATOM 0 H PHE A 27 2.291 13.689 1.034 1.00 0.00 H new ATOM 0 HA PHE A 27 1.753 13.141 3.702 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.081 15.088 2.699 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.376 15.338 3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.003 15.213 0.223 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.414 16.099 2.607 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.042 16.336 -1.697 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.461 17.224 0.691 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.277 17.346 -1.465 1.00 0.00 H new ATOM 399 N ASN A 28 -0.984 12.955 1.846 1.00 0.00 N ATOM 400 CA ASN A 28 -2.296 12.331 1.748 1.00 0.00 C ATOM 401 C ASN A 28 -2.798 12.353 0.308 1.00 0.00 C ATOM 402 O ASN A 28 -3.583 13.223 -0.068 1.00 0.00 O ATOM 403 CB ASN A 28 -3.297 13.042 2.656 1.00 0.00 C ATOM 404 CG ASN A 28 -2.760 13.261 4.058 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.729 12.341 4.875 1.00 0.00 O ATOM 406 ND2 ASN A 28 -2.334 14.485 4.344 1.00 0.00 N ATOM 0 H ASN A 28 -0.786 13.634 1.111 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.201 11.294 2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.560 14.005 2.217 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -4.214 12.455 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.963 14.692 5.271 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.378 15.219 3.637 1.00 0.00 H new ATOM 413 N ALA A 29 -2.337 11.400 -0.500 1.00 0.00 N ATOM 414 CA ALA A 29 -2.749 11.336 -1.898 1.00 0.00 C ATOM 415 C ALA A 29 -2.708 9.907 -2.434 1.00 0.00 C ATOM 416 O ALA A 29 -3.748 9.289 -2.653 1.00 0.00 O ATOM 417 CB ALA A 29 -1.869 12.242 -2.745 1.00 0.00 C ATOM 0 H ALA A 29 -1.685 10.670 -0.214 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.781 11.681 -1.956 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.185 12.186 -3.787 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.959 13.270 -2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.831 11.920 -2.664 1.00 0.00 H new ATOM 423 N PHE A 30 -1.502 9.392 -2.650 1.00 0.00 N ATOM 424 CA PHE A 30 -1.335 8.039 -3.169 1.00 0.00 C ATOM 425 C PHE A 30 -1.400 7.008 -2.044 1.00 0.00 C ATOM 426 O PHE A 30 -0.415 6.333 -1.747 1.00 0.00 O ATOM 427 CB PHE A 30 -0.007 7.922 -3.924 1.00 0.00 C ATOM 428 CG PHE A 30 -0.173 7.617 -5.386 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.111 8.296 -6.148 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.609 6.651 -5.999 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.266 8.018 -7.492 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.457 6.367 -7.343 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.481 7.052 -8.091 1.00 0.00 C ATOM 0 H PHE A 30 -0.629 9.889 -2.474 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.153 7.836 -3.860 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.546 8.855 -3.816 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.596 7.139 -3.464 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.728 9.052 -5.685 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.346 6.114 -5.420 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.000 8.555 -8.074 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.071 5.610 -7.808 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.600 6.833 -9.142 1.00 0.00 H new ATOM 443 N CYS A 31 -2.572 6.889 -1.427 1.00 0.00 N ATOM 444 CA CYS A 31 -2.770 5.939 -0.339 1.00 0.00 C ATOM 445 C CYS A 31 -3.411 4.655 -0.855 1.00 0.00 C ATOM 446 O CYS A 31 -4.610 4.621 -1.130 1.00 0.00 O ATOM 447 CB CYS A 31 -3.651 6.556 0.750 1.00 0.00 C ATOM 448 SG CYS A 31 -3.074 8.178 1.344 1.00 0.00 S ATOM 0 H CYS A 31 -3.398 7.439 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.795 5.698 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.665 6.662 0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.701 5.869 1.595 1.00 0.00 H new ATOM 453 N TYR A 32 -2.608 3.604 -0.987 1.00 0.00 N ATOM 454 CA TYR A 32 -3.110 2.324 -1.478 1.00 0.00 C ATOM 455 C TYR A 32 -2.540 1.156 -0.677 1.00 0.00 C ATOM 456 O TYR A 32 -1.557 1.306 0.048 1.00 0.00 O ATOM 457 CB TYR A 32 -2.776 2.152 -2.963 1.00 0.00 C ATOM 458 CG TYR A 32 -1.338 2.468 -3.305 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.848 3.763 -3.203 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.472 1.469 -3.734 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.465 4.057 -3.517 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.843 1.755 -4.050 1.00 0.00 C ATOM 463 CZ TYR A 32 1.305 3.049 -3.940 1.00 0.00 C ATOM 464 OH TYR A 32 2.614 3.337 -4.255 1.00 0.00 O ATOM 0 H TYR A 32 -1.613 3.612 -0.763 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.193 2.325 -1.352 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.993 1.125 -3.258 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.430 2.797 -3.550 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.505 4.554 -2.872 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.832 0.454 -3.822 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.831 5.070 -3.432 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.505 0.969 -4.381 1.00 0.00 H new ATOM 0 HH TYR A 32 2.830 2.958 -5.132 1.00 0.00 H new ATOM 474 N CYS A 33 -3.172 -0.006 -0.815 1.00 0.00 N ATOM 475 CA CYS A 33 -2.744 -1.207 -0.107 1.00 0.00 C ATOM 476 C CYS A 33 -1.283 -1.538 -0.409 1.00 0.00 C ATOM 477 O CYS A 33 -0.803 -1.326 -1.522 1.00 0.00 O ATOM 478 CB CYS A 33 -3.643 -2.389 -0.490 1.00 0.00 C ATOM 479 SG CYS A 33 -2.984 -4.028 -0.026 1.00 0.00 S ATOM 0 H CYS A 33 -3.986 -0.141 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.832 -1.019 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.616 -2.256 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.807 -2.370 -1.567 1.00 0.00 H new ATOM 484 N ARG A 34 -0.589 -2.068 0.594 1.00 0.00 N ATOM 485 CA ARG A 34 0.812 -2.442 0.446 1.00 0.00 C ATOM 486 C ARG A 34 1.079 -3.791 1.108 1.00 0.00 C ATOM 487 O ARG A 34 0.733 -4.001 2.271 1.00 0.00 O ATOM 488 CB ARG A 34 1.719 -1.370 1.056 1.00 0.00 C ATOM 489 CG ARG A 34 3.200 -1.703 0.967 1.00 0.00 C ATOM 490 CD ARG A 34 4.027 -0.484 0.587 1.00 0.00 C ATOM 491 NE ARG A 34 5.293 -0.434 1.315 1.00 0.00 N ATOM 492 CZ ARG A 34 6.347 0.278 0.922 1.00 0.00 C ATOM 493 NH1 ARG A 34 6.292 1.001 -0.190 1.00 0.00 N ATOM 494 NH2 ARG A 34 7.459 0.267 1.642 1.00 0.00 N ATOM 0 H ARG A 34 -0.976 -2.248 1.520 1.00 0.00 H new ATOM 0 HA ARG A 34 1.033 -2.525 -0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.537 -0.422 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.449 -1.230 2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.544 -2.092 1.925 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.353 -2.491 0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.225 -0.500 -0.485 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.455 0.421 0.792 1.00 0.00 H new ATOM 0 HE ARG A 34 5.374 -0.977 2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.439 1.013 -0.749 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.103 1.544 -0.486 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.507 -0.287 2.497 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.267 0.812 1.341 1.00 0.00 H new ATOM 508 N LYS A 35 1.691 -4.704 0.360 1.00 0.00 N ATOM 509 CA LYS A 35 1.998 -6.035 0.874 1.00 0.00 C ATOM 510 C LYS A 35 3.314 -6.053 1.652 1.00 0.00 C ATOM 511 O LYS A 35 3.863 -7.120 1.924 1.00 0.00 O ATOM 512 CB LYS A 35 2.065 -7.044 -0.274 1.00 0.00 C ATOM 513 CG LYS A 35 0.917 -6.916 -1.263 1.00 0.00 C ATOM 514 CD LYS A 35 1.011 -7.962 -2.362 1.00 0.00 C ATOM 515 CE LYS A 35 0.131 -9.164 -2.062 1.00 0.00 C ATOM 516 NZ LYS A 35 0.804 -10.134 -1.155 1.00 0.00 N ATOM 0 H LYS A 35 1.984 -4.547 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 35 1.197 -6.313 1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.008 -6.915 -0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.067 -8.053 0.139 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.032 -7.023 -0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.925 -5.920 -1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.714 -7.520 -3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.046 -8.285 -2.471 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.800 -8.827 -1.606 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.133 -9.662 -2.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.514 -11.101 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.835 -10.045 -1.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.533 -9.935 -0.171 1.00 0.00 H new ATOM 530 N LEU A 36 3.819 -4.875 2.012 1.00 0.00 N ATOM 531 CA LEU A 36 5.062 -4.777 2.757 1.00 0.00 C ATOM 532 C LEU A 36 6.218 -5.376 1.972 1.00 0.00 C ATOM 533 O LEU A 36 6.290 -6.588 1.769 1.00 0.00 O ATOM 534 CB LEU A 36 4.928 -5.467 4.112 1.00 0.00 C ATOM 535 CG LEU A 36 4.476 -4.541 5.238 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.141 -4.996 5.808 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.531 -4.470 6.332 1.00 0.00 C ATOM 0 H LEU A 36 3.383 -3.978 1.798 1.00 0.00 H new ATOM 0 HA LEU A 36 5.274 -3.720 2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.216 -6.287 4.022 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.888 -5.907 4.381 1.00 0.00 H new ATOM 0 HG LEU A 36 4.346 -3.541 4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.838 -4.321 6.609 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.387 -4.986 5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.240 -6.007 6.203 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.189 -3.805 7.125 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.698 -5.466 6.741 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.463 -4.088 5.915 1.00 0.00 H new ATOM 549 N GLY A 37 7.119 -4.511 1.532 1.00 0.00 N ATOM 550 CA GLY A 37 8.271 -4.957 0.770 1.00 0.00 C ATOM 551 C GLY A 37 9.352 -5.564 1.644 1.00 0.00 C ATOM 552 O GLY A 37 10.509 -5.144 1.592 1.00 0.00 O ATOM 0 H GLY A 37 7.074 -3.504 1.689 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.951 -5.692 0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.686 -4.113 0.219 1.00 0.00 H new ATOM 556 N THR A 38 8.978 -6.559 2.443 1.00 0.00 N ATOM 557 CA THR A 38 9.925 -7.228 3.326 1.00 0.00 C ATOM 558 C THR A 38 10.546 -8.434 2.632 1.00 0.00 C ATOM 559 O THR A 38 10.179 -9.578 2.902 1.00 0.00 O ATOM 560 CB THR A 38 9.232 -7.665 4.619 1.00 0.00 C ATOM 561 OG1 THR A 38 8.080 -8.440 4.335 1.00 0.00 O ATOM 562 CG2 THR A 38 8.803 -6.503 5.489 1.00 0.00 C ATOM 0 H THR A 38 8.025 -6.919 2.496 1.00 0.00 H new ATOM 0 HA THR A 38 10.718 -6.523 3.573 1.00 0.00 H new ATOM 0 HB THR A 38 9.975 -8.249 5.162 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.735 -8.830 5.165 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.319 -6.882 6.389 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.677 -5.915 5.768 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.104 -5.875 4.938 1.00 0.00 H new ATOM 570 N ALA A 39 11.486 -8.170 1.730 1.00 0.00 N ATOM 571 CA ALA A 39 12.158 -9.232 0.990 1.00 0.00 C ATOM 572 C ALA A 39 12.917 -10.170 1.922 1.00 0.00 C ATOM 573 O ALA A 39 13.270 -11.287 1.541 1.00 0.00 O ATOM 574 CB ALA A 39 13.099 -8.638 -0.047 1.00 0.00 C ATOM 0 H ALA A 39 11.800 -7.229 1.494 1.00 0.00 H new ATOM 0 HA ALA A 39 11.394 -9.819 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.594 -9.442 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.530 -8.023 -0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.848 -8.023 0.451 1.00 0.00 H new ATOM 580 N MET A 40 13.166 -9.714 3.143 1.00 0.00 N ATOM 581 CA MET A 40 13.883 -10.517 4.126 1.00 0.00 C ATOM 582 C MET A 40 12.929 -11.463 4.851 1.00 0.00 C ATOM 583 O MET A 40 13.297 -12.586 5.197 1.00 0.00 O ATOM 584 CB MET A 40 14.590 -9.612 5.137 1.00 0.00 C ATOM 585 CG MET A 40 15.766 -8.847 4.548 1.00 0.00 C ATOM 586 SD MET A 40 15.733 -7.092 4.959 1.00 0.00 S ATOM 587 CE MET A 40 16.204 -7.139 6.686 1.00 0.00 C ATOM 0 H MET A 40 12.882 -8.793 3.476 1.00 0.00 H new ATOM 0 HA MET A 40 14.629 -11.113 3.600 1.00 0.00 H new ATOM 0 HB2 MET A 40 13.870 -8.901 5.542 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.942 -10.218 5.971 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.696 -9.283 4.912 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.762 -8.962 3.464 1.00 0.00 H new ATOM 0 HE1 MET A 40 16.228 -6.125 7.084 1.00 0.00 H new ATOM 0 HE2 MET A 40 15.479 -7.731 7.245 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.192 -7.590 6.782 1.00 0.00 H new ATOM 597 N ASN A 41 11.705 -11.000 5.079 1.00 0.00 N ATOM 598 CA ASN A 41 10.697 -11.804 5.762 1.00 0.00 C ATOM 599 C ASN A 41 9.292 -11.440 5.283 1.00 0.00 C ATOM 600 O ASN A 41 8.489 -10.897 6.041 1.00 0.00 O ATOM 601 CB ASN A 41 10.802 -11.610 7.277 1.00 0.00 C ATOM 602 CG ASN A 41 11.713 -12.634 7.928 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.254 -13.515 7.260 1.00 0.00 O ATOM 604 ND2 ASN A 41 11.885 -12.522 9.240 1.00 0.00 N ATOM 0 H ASN A 41 11.386 -10.072 4.801 1.00 0.00 H new ATOM 0 HA ASN A 41 10.880 -12.852 5.524 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.177 -10.608 7.487 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.808 -11.678 7.719 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.486 -13.182 9.734 1.00 0.00 H new ATOM 0 HD22 ASN A 41 11.417 -11.776 9.754 1.00 0.00 H new ATOM 611 N PRO A 42 8.979 -11.735 4.009 1.00 0.00 N ATOM 612 CA PRO A 42 7.667 -11.436 3.430 1.00 0.00 C ATOM 613 C PRO A 42 6.589 -12.410 3.896 1.00 0.00 C ATOM 614 O PRO A 42 6.863 -13.585 4.139 1.00 0.00 O ATOM 615 CB PRO A 42 7.909 -11.583 1.929 1.00 0.00 C ATOM 616 CG PRO A 42 9.010 -12.582 1.822 1.00 0.00 C ATOM 617 CD PRO A 42 9.879 -12.381 3.035 1.00 0.00 C ATOM 0 HA PRO A 42 7.303 -10.452 3.726 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.011 -11.926 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.192 -10.632 1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.613 -13.597 1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.581 -12.435 0.905 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.264 -13.328 3.413 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.741 -11.754 2.810 1.00 0.00 H new ATOM 625 N CYS A 43 5.362 -11.912 4.017 1.00 0.00 N ATOM 626 CA CYS A 43 4.246 -12.710 4.445 1.00 0.00 C ATOM 627 C CYS A 43 3.674 -13.508 3.284 1.00 0.00 C ATOM 628 O CYS A 43 4.345 -14.361 2.704 1.00 0.00 O ATOM 629 CB CYS A 43 3.192 -11.782 5.032 1.00 0.00 C ATOM 630 SG CYS A 43 3.818 -10.656 6.321 1.00 0.00 S ATOM 0 H CYS A 43 5.126 -10.940 3.818 1.00 0.00 H new ATOM 0 HA CYS A 43 4.572 -13.425 5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.758 -11.189 4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.387 -12.385 5.452 1.00 0.00 H new ATOM 635 N SER A 44 2.430 -13.225 2.961 1.00 0.00 N ATOM 636 CA SER A 44 1.742 -13.903 1.879 1.00 0.00 C ATOM 637 C SER A 44 2.108 -13.293 0.530 1.00 0.00 C ATOM 638 O SER A 44 1.544 -12.278 0.124 1.00 0.00 O ATOM 639 CB SER A 44 0.228 -13.842 2.088 1.00 0.00 C ATOM 640 OG SER A 44 -0.091 -13.620 3.450 1.00 0.00 O ATOM 0 H SER A 44 1.867 -12.521 3.438 1.00 0.00 H new ATOM 0 HA SER A 44 2.059 -14.946 1.881 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.194 -13.044 1.478 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.226 -14.774 1.752 1.00 0.00 H new ATOM 0 HG SER A 44 -1.017 -13.895 3.618 1.00 0.00 H new