USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 566 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 82 ASN : amide:sc= -5.63! C(o=-8.8!,f=-19!) USER MOD Set 1.2: A 83 HIS :FLIP no HE2:sc= -3.21! C(o=-11!,f=-8.8!) USER MOD Set 2.1: A 61 CYS SG : rot 175:sc= -1.92! USER MOD Set 2.2: A 80 HIS : no HE2:sc= -2.05! C(o=-4.4!,f=-11!) USER MOD Set 2.3: A 85 HIS :FLIP no HD1:sc= -0.416 F(o=-6,f=-4.4) USER MOD Set 3.1: A 14 TYR OH : rot 180:sc= -0.475 USER MOD Set 3.2: A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 20 CYS SG : rot 60:sc= -2.43! USER MOD Set 4.2: A 22 HIS : no HE2:sc= -5.38! C(o=-11!,f=-32!) USER MOD Set 4.3: A 40 CYS SG : rot -128:sc= -0.441 USER MOD Set 4.4: A 43 CYS SG : rot 152:sc= -3.03! USER MOD Set 5.1: A 6 LYS NZ :NH3+ 165:sc= -2.31 (180deg=-2.67!) USER MOD Set 5.2: A 17 MET CE :methyl -168:sc= -0.592 (180deg=-1.15) USER MOD Set 5.3: A 32 HIS : no HD1:sc= -1.33 K(o=-4.2,f=-5.4!) USER MOD Set 6.1: A 4 CYS SG : rot 145:sc= 0.0228! USER MOD Set 6.2: A 7 CYS SG : rot 158:sc= -4.52! USER MOD Set 6.3: A 25 CYS SG : rot -134:sc= -7.05! USER MOD Set 6.4: A 28 CYS SG : rot 107:sc= -0.637! USER MOD Single : A 12 LYS NZ :NH3+ -147:sc= -0.0746 (180deg=-0.738) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 149:sc= -0.0039 (180deg=-0.767) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -31:sc= 0.283! USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -4.49! C(o=-4.5!,f=-4.2!) USER MOD Single : A 53 CYS SG : rot 150:sc= -0.157 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.393 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -170:sc= 0.103 USER MOD Single : A 71 TYR OH : rot 180:sc= -0.0847 USER MOD Single : A 73 SER OG : rot 180:sc=-0.00923 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.496 F(o=-3.9,f=-0.5) USER MOD Single : A 78 GLN : amide:sc= -1.19 X(o=-1.2,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.421 -10.148 3.861 1.00 0.00 N ATOM 38 CA PHE A 3 -13.039 -11.011 2.706 1.00 0.00 C ATOM 39 C PHE A 3 -12.370 -10.170 1.616 1.00 0.00 C ATOM 40 O PHE A 3 -13.017 -9.428 0.905 1.00 0.00 O ATOM 41 CB PHE A 3 -14.287 -11.690 2.138 1.00 0.00 C ATOM 42 CG PHE A 3 -14.660 -12.867 3.010 1.00 0.00 C ATOM 43 CD1 PHE A 3 -13.807 -13.974 3.093 1.00 0.00 C ATOM 44 CD2 PHE A 3 -15.858 -12.851 3.737 1.00 0.00 C ATOM 45 CE1 PHE A 3 -14.150 -15.064 3.901 1.00 0.00 C ATOM 46 CE2 PHE A 3 -16.201 -13.941 4.545 1.00 0.00 C ATOM 47 CZ PHE A 3 -15.348 -15.048 4.627 1.00 0.00 C ATOM 0 HA PHE A 3 -12.335 -11.770 3.049 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.113 -10.980 2.094 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.100 -12.024 1.118 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -12.884 -13.987 2.533 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.517 -11.997 3.674 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -13.491 -15.917 3.965 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -17.124 -13.928 5.105 1.00 0.00 H new ATOM 0 HZ PHE A 3 -15.613 -15.889 5.250 1.00 0.00 H new ATOM 57 N CYS A 4 -11.079 -10.289 1.477 1.00 0.00 N ATOM 58 CA CYS A 4 -10.362 -9.506 0.432 1.00 0.00 C ATOM 59 C CYS A 4 -11.038 -9.700 -0.924 1.00 0.00 C ATOM 60 O CYS A 4 -11.515 -10.769 -1.246 1.00 0.00 O ATOM 61 CB CYS A 4 -8.913 -9.989 0.349 1.00 0.00 C ATOM 62 SG CYS A 4 -8.822 -11.526 -0.593 1.00 0.00 S ATOM 0 H CYS A 4 -10.488 -10.897 2.044 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.388 -8.448 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.294 -9.227 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.516 -10.144 1.352 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.720 -11.548 -1.283 1.00 0.00 H new ATOM 67 N ASP A 5 -11.076 -8.673 -1.726 1.00 0.00 N ATOM 68 CA ASP A 5 -11.712 -8.795 -3.064 1.00 0.00 C ATOM 69 C ASP A 5 -10.656 -9.236 -4.081 1.00 0.00 C ATOM 70 O ASP A 5 -10.952 -9.481 -5.233 1.00 0.00 O ATOM 71 CB ASP A 5 -12.292 -7.442 -3.482 1.00 0.00 C ATOM 72 CG ASP A 5 -12.974 -6.787 -2.280 1.00 0.00 C ATOM 73 OD1 ASP A 5 -13.524 -7.511 -1.468 1.00 0.00 O ATOM 74 OD2 ASP A 5 -12.935 -5.570 -2.192 1.00 0.00 O ATOM 0 H ASP A 5 -10.693 -7.753 -1.511 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.514 -9.532 -3.023 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.500 -6.796 -3.861 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.009 -7.576 -4.292 1.00 0.00 H new ATOM 79 N LYS A 6 -9.425 -9.336 -3.659 1.00 0.00 N ATOM 80 CA LYS A 6 -8.348 -9.756 -4.594 1.00 0.00 C ATOM 81 C LYS A 6 -8.284 -11.282 -4.651 1.00 0.00 C ATOM 82 O LYS A 6 -7.964 -11.855 -5.674 1.00 0.00 O ATOM 83 CB LYS A 6 -7.004 -9.212 -4.102 1.00 0.00 C ATOM 84 CG LYS A 6 -6.033 -9.107 -5.281 1.00 0.00 C ATOM 85 CD LYS A 6 -4.597 -9.371 -4.810 1.00 0.00 C ATOM 86 CE LYS A 6 -4.162 -8.275 -3.835 1.00 0.00 C ATOM 87 NZ LYS A 6 -2.907 -7.642 -4.330 1.00 0.00 N ATOM 0 H LYS A 6 -9.120 -9.144 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.561 -9.363 -5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.142 -8.233 -3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.592 -9.869 -3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.308 -9.825 -6.053 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.100 -8.116 -5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.537 -10.346 -4.326 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.923 -9.398 -5.666 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.947 -7.525 -3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.002 -8.698 -2.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.747 -6.747 -3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.105 -8.283 -4.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.992 -7.453 -5.349 1.00 0.00 H new ATOM 101 N CYS A 7 -8.573 -11.940 -3.558 1.00 0.00 N ATOM 102 CA CYS A 7 -8.518 -13.429 -3.541 1.00 0.00 C ATOM 103 C CYS A 7 -9.746 -14.003 -2.826 1.00 0.00 C ATOM 104 O CYS A 7 -10.051 -15.172 -2.955 1.00 0.00 O ATOM 105 CB CYS A 7 -7.249 -13.885 -2.820 1.00 0.00 C ATOM 106 SG CYS A 7 -6.341 -12.435 -2.228 1.00 0.00 S ATOM 0 H CYS A 7 -8.845 -11.507 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.509 -13.791 -4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.506 -14.534 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.624 -14.469 -3.495 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.563 -12.781 -1.246 1.00 0.00 H new ATOM 111 N GLY A 8 -10.464 -13.203 -2.081 1.00 0.00 N ATOM 112 CA GLY A 8 -11.671 -13.738 -1.386 1.00 0.00 C ATOM 113 C GLY A 8 -11.281 -14.331 -0.030 1.00 0.00 C ATOM 114 O GLY A 8 -12.053 -15.035 0.591 1.00 0.00 O ATOM 0 H GLY A 8 -10.270 -12.214 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.402 -12.942 -1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.146 -14.502 -2.002 1.00 0.00 H new ATOM 118 N LEU A 9 -10.098 -14.046 0.444 1.00 0.00 N ATOM 119 CA LEU A 9 -9.672 -14.588 1.766 1.00 0.00 C ATOM 120 C LEU A 9 -9.954 -13.532 2.835 1.00 0.00 C ATOM 121 O LEU A 9 -10.036 -12.360 2.536 1.00 0.00 O ATOM 122 CB LEU A 9 -8.174 -14.899 1.734 1.00 0.00 C ATOM 123 CG LEU A 9 -7.966 -16.389 1.457 1.00 0.00 C ATOM 124 CD1 LEU A 9 -8.609 -16.755 0.117 1.00 0.00 C ATOM 125 CD2 LEU A 9 -6.468 -16.692 1.401 1.00 0.00 C ATOM 0 H LEU A 9 -9.408 -13.461 -0.027 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.219 -15.504 1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.685 -14.304 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.715 -14.628 2.685 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.427 -16.974 2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.460 -17.817 -0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.677 -16.539 0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.148 -16.170 -0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.319 -17.754 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.008 -16.107 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.008 -16.432 2.355 1.00 0.00 H new ATOM 137 N PRO A 10 -10.102 -13.929 4.071 1.00 0.00 N ATOM 138 CA PRO A 10 -10.381 -12.970 5.174 1.00 0.00 C ATOM 139 C PRO A 10 -9.258 -11.948 5.334 1.00 0.00 C ATOM 140 O PRO A 10 -8.089 -12.273 5.269 1.00 0.00 O ATOM 141 CB PRO A 10 -10.514 -13.839 6.422 1.00 0.00 C ATOM 142 CG PRO A 10 -9.897 -15.156 6.073 1.00 0.00 C ATOM 143 CD PRO A 10 -10.019 -15.312 4.556 1.00 0.00 C ATOM 0 HA PRO A 10 -11.280 -12.385 4.979 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.006 -13.383 7.272 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.560 -13.960 6.704 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.852 -15.188 6.382 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.407 -15.970 6.588 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.158 -15.833 4.136 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.904 -15.886 4.282 1.00 0.00 H new ATOM 151 N ILE A 11 -9.611 -10.710 5.517 1.00 0.00 N ATOM 152 CA ILE A 11 -8.582 -9.649 5.652 1.00 0.00 C ATOM 153 C ILE A 11 -8.158 -9.504 7.113 1.00 0.00 C ATOM 154 O ILE A 11 -8.757 -8.777 7.881 1.00 0.00 O ATOM 155 CB ILE A 11 -9.174 -8.343 5.127 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.305 -8.457 3.612 1.00 0.00 C ATOM 157 CG2 ILE A 11 -8.263 -7.160 5.468 1.00 0.00 C ATOM 158 CD1 ILE A 11 -10.173 -7.319 3.087 1.00 0.00 C ATOM 0 H ILE A 11 -10.576 -10.386 5.579 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.694 -9.909 5.076 1.00 0.00 H new ATOM 0 HB ILE A 11 -10.146 -8.172 5.590 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.319 -8.420 3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.747 -9.417 3.346 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.703 -6.239 5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.152 -7.086 6.550 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.284 -7.311 5.012 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.266 -7.402 2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.162 -7.376 3.541 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.713 -6.364 3.340 1.00 0.00 H new ATOM 170 N LYS A 12 -7.110 -10.181 7.494 1.00 0.00 N ATOM 171 CA LYS A 12 -6.622 -10.078 8.897 1.00 0.00 C ATOM 172 C LYS A 12 -6.044 -8.680 9.102 1.00 0.00 C ATOM 173 O LYS A 12 -6.186 -8.080 10.149 1.00 0.00 O ATOM 174 CB LYS A 12 -5.534 -11.126 9.144 1.00 0.00 C ATOM 175 CG LYS A 12 -6.018 -12.490 8.647 1.00 0.00 C ATOM 176 CD LYS A 12 -4.924 -13.534 8.876 1.00 0.00 C ATOM 177 CE LYS A 12 -4.577 -14.209 7.548 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.802 -14.837 6.973 1.00 0.00 N ATOM 0 H LYS A 12 -6.570 -10.802 6.892 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.442 -10.252 9.593 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.617 -10.843 8.627 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.298 -11.177 10.207 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.927 -12.779 9.174 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.267 -12.435 7.587 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.037 -13.061 9.298 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.262 -14.278 9.597 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.170 -13.476 6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.807 -14.964 7.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.539 -15.699 6.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.459 -15.082 7.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.263 -14.168 6.323 1.00 0.00 H new ATOM 192 N VAL A 13 -5.407 -8.155 8.090 1.00 0.00 N ATOM 193 CA VAL A 13 -4.827 -6.795 8.178 1.00 0.00 C ATOM 194 C VAL A 13 -5.135 -6.075 6.871 1.00 0.00 C ATOM 195 O VAL A 13 -5.134 -6.666 5.810 1.00 0.00 O ATOM 196 CB VAL A 13 -3.321 -6.892 8.357 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.823 -5.704 9.182 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.973 -8.198 9.075 1.00 0.00 C ATOM 0 H VAL A 13 -5.265 -8.623 7.195 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.248 -6.255 9.026 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.840 -6.878 7.379 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.743 -5.776 9.309 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.066 -4.775 8.666 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.304 -5.713 10.160 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.893 -8.266 9.203 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.456 -8.216 10.052 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.322 -9.043 8.482 1.00 0.00 H new ATOM 208 N TYR A 14 -5.417 -4.814 6.934 1.00 0.00 N ATOM 209 CA TYR A 14 -5.757 -4.073 5.691 1.00 0.00 C ATOM 210 C TYR A 14 -4.522 -3.839 4.838 1.00 0.00 C ATOM 211 O TYR A 14 -3.708 -2.984 5.124 1.00 0.00 O ATOM 212 CB TYR A 14 -6.364 -2.721 6.040 1.00 0.00 C ATOM 213 CG TYR A 14 -7.754 -2.917 6.590 1.00 0.00 C ATOM 214 CD1 TYR A 14 -7.932 -3.554 7.821 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.863 -2.454 5.871 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.218 -3.733 8.336 1.00 0.00 C ATOM 217 CE2 TYR A 14 -10.151 -2.633 6.387 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.329 -3.272 7.618 1.00 0.00 C ATOM 219 OH TYR A 14 -11.601 -3.448 8.125 1.00 0.00 O ATOM 0 H TYR A 14 -5.428 -4.259 7.790 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.471 -4.677 5.131 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.741 -2.210 6.774 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.399 -2.087 5.154 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.075 -3.908 8.374 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.724 -1.960 4.921 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.356 -4.226 9.287 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.008 -2.278 5.834 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.257 -3.069 7.503 1.00 0.00 H new ATOM 229 N GLY A 15 -4.402 -4.559 3.766 1.00 0.00 N ATOM 230 CA GLY A 15 -3.254 -4.341 2.865 1.00 0.00 C ATOM 231 C GLY A 15 -3.519 -3.041 2.128 1.00 0.00 C ATOM 232 O GLY A 15 -4.008 -3.038 1.017 1.00 0.00 O ATOM 0 H GLY A 15 -5.052 -5.290 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.324 -4.283 3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.150 -5.169 2.164 1.00 0.00 H new ATOM 236 N ARG A 16 -3.233 -1.936 2.759 1.00 0.00 N ATOM 237 CA ARG A 16 -3.497 -0.622 2.112 1.00 0.00 C ATOM 238 C ARG A 16 -2.592 -0.472 0.899 1.00 0.00 C ATOM 239 O ARG A 16 -1.412 -0.739 0.968 1.00 0.00 O ATOM 240 CB ARG A 16 -3.225 0.508 3.107 1.00 0.00 C ATOM 241 CG ARG A 16 -3.225 1.848 2.368 1.00 0.00 C ATOM 242 CD ARG A 16 -3.673 2.961 3.319 1.00 0.00 C ATOM 243 NE ARG A 16 -5.127 2.813 3.615 1.00 0.00 N ATOM 244 CZ ARG A 16 -6.013 3.082 2.695 1.00 0.00 C ATOM 245 NH1 ARG A 16 -5.626 3.477 1.513 1.00 0.00 N ATOM 246 NH2 ARG A 16 -7.285 2.956 2.958 1.00 0.00 N ATOM 0 H ARG A 16 -2.828 -1.887 3.694 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.539 -0.572 1.797 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.986 0.511 3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.265 0.351 3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.227 2.063 1.985 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.893 1.800 1.508 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.097 2.916 4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.481 3.936 2.870 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.430 2.501 4.538 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.632 3.575 1.308 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.318 3.687 0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.587 2.647 3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.978 3.166 2.239 1.00 0.00 H new ATOM 260 N MET A 17 -3.140 -0.059 -0.215 1.00 0.00 N ATOM 261 CA MET A 17 -2.316 0.091 -1.448 1.00 0.00 C ATOM 262 C MET A 17 -2.328 1.540 -1.928 1.00 0.00 C ATOM 263 O MET A 17 -3.368 2.173 -1.994 1.00 0.00 O ATOM 264 CB MET A 17 -2.893 -0.798 -2.545 1.00 0.00 C ATOM 265 CG MET A 17 -3.211 -2.168 -1.956 1.00 0.00 C ATOM 266 SD MET A 17 -3.662 -3.312 -3.283 1.00 0.00 S ATOM 267 CE MET A 17 -1.989 -3.875 -3.662 1.00 0.00 C ATOM 0 H MET A 17 -4.126 0.181 -0.322 1.00 0.00 H new ATOM 0 HA MET A 17 -1.290 -0.199 -1.222 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.795 -0.348 -2.959 1.00 0.00 H new ATOM 0 HB3 MET A 17 -2.180 -0.896 -3.364 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.347 -2.550 -1.411 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.029 -2.086 -1.240 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.996 -4.433 -4.598 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.328 -3.013 -3.758 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.631 -4.519 -2.859 1.00 0.00 H new ATOM 277 N ILE A 18 -1.171 2.054 -2.275 1.00 0.00 N ATOM 278 CA ILE A 18 -1.070 3.456 -2.768 1.00 0.00 C ATOM 279 C ILE A 18 -0.522 3.441 -4.206 1.00 0.00 C ATOM 280 O ILE A 18 0.133 2.500 -4.602 1.00 0.00 O ATOM 281 CB ILE A 18 -0.106 4.233 -1.866 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.835 3.261 -1.165 1.00 0.00 C ATOM 283 CG2 ILE A 18 -0.896 5.006 -0.808 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.894 4.048 -0.391 1.00 0.00 C ATOM 0 H ILE A 18 -0.284 1.551 -2.235 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.051 3.930 -2.752 1.00 0.00 H new ATOM 0 HB ILE A 18 0.468 4.929 -2.478 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.273 2.620 -0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.313 2.609 -1.896 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.206 5.557 -0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.573 5.705 -1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.472 4.307 -0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.568 3.354 0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.463 4.670 -1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.407 4.681 0.350 1.00 0.00 H new ATOM 296 N PRO A 19 -0.782 4.467 -4.988 1.00 0.00 N ATOM 297 CA PRO A 19 -1.580 5.654 -4.567 1.00 0.00 C ATOM 298 C PRO A 19 -3.078 5.372 -4.646 1.00 0.00 C ATOM 299 O PRO A 19 -3.902 6.202 -4.318 1.00 0.00 O ATOM 300 CB PRO A 19 -1.183 6.726 -5.580 1.00 0.00 C ATOM 301 CG PRO A 19 -0.828 5.977 -6.822 1.00 0.00 C ATOM 302 CD PRO A 19 -0.336 4.593 -6.385 1.00 0.00 C ATOM 0 HA PRO A 19 -1.387 5.943 -3.534 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.003 7.421 -5.760 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.339 7.315 -5.220 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.693 5.889 -7.480 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.054 6.503 -7.381 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.759 3.806 -7.009 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.748 4.514 -6.464 1.00 0.00 H new ATOM 310 N CYS A 20 -3.428 4.194 -5.078 1.00 0.00 N ATOM 311 CA CYS A 20 -4.864 3.826 -5.183 1.00 0.00 C ATOM 312 C CYS A 20 -5.551 4.160 -3.864 1.00 0.00 C ATOM 313 O CYS A 20 -6.659 4.659 -3.830 1.00 0.00 O ATOM 314 CB CYS A 20 -4.969 2.324 -5.450 1.00 0.00 C ATOM 315 SG CYS A 20 -6.247 2.007 -6.692 1.00 0.00 S ATOM 0 H CYS A 20 -2.775 3.465 -5.365 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.340 4.376 -5.995 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.010 1.939 -5.796 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.209 1.797 -4.526 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.940 2.619 -7.797 1.00 0.00 H new ATOM 320 N LYS A 21 -4.893 3.879 -2.778 1.00 0.00 N ATOM 321 CA LYS A 21 -5.480 4.162 -1.445 1.00 0.00 C ATOM 322 C LYS A 21 -6.567 3.131 -1.168 1.00 0.00 C ATOM 323 O LYS A 21 -7.511 3.386 -0.447 1.00 0.00 O ATOM 324 CB LYS A 21 -6.079 5.572 -1.425 1.00 0.00 C ATOM 325 CG LYS A 21 -5.795 6.231 -0.073 1.00 0.00 C ATOM 326 CD LYS A 21 -6.362 7.652 -0.069 1.00 0.00 C ATOM 327 CE LYS A 21 -5.301 8.627 -0.581 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.966 9.851 -1.110 1.00 0.00 N ATOM 0 H LYS A 21 -3.963 3.461 -2.758 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.707 4.104 -0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.652 6.171 -2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.154 5.524 -1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.244 5.647 0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.721 6.256 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.251 7.702 -0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.669 7.929 0.939 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.616 8.892 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.706 8.156 -1.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.245 10.515 -1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.603 9.591 -1.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.515 10.303 -0.351 1.00 0.00 H new ATOM 342 N HIS A 22 -6.431 1.965 -1.742 1.00 0.00 N ATOM 343 CA HIS A 22 -7.450 0.900 -1.523 1.00 0.00 C ATOM 344 C HIS A 22 -6.929 -0.075 -0.470 1.00 0.00 C ATOM 345 O HIS A 22 -5.882 0.141 0.096 1.00 0.00 O ATOM 346 CB HIS A 22 -7.716 0.165 -2.836 1.00 0.00 C ATOM 347 CG HIS A 22 -8.646 0.996 -3.674 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.233 1.617 -4.844 1.00 0.00 N ATOM 349 CD2 HIS A 22 -9.965 1.343 -3.510 1.00 0.00 C ATOM 350 CE1 HIS A 22 -9.286 2.301 -5.333 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.362 2.164 -4.558 1.00 0.00 N ATOM 0 H HIS A 22 -5.657 1.705 -2.353 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.383 1.344 -1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.781 -0.008 -3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -8.156 -0.812 -2.639 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.302 1.565 -5.258 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.596 1.026 -2.693 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.261 2.887 -6.240 1.00 0.00 H new ATOM 359 N VAL A 23 -7.646 -1.136 -0.189 1.00 0.00 N ATOM 360 CA VAL A 23 -7.159 -2.096 0.847 1.00 0.00 C ATOM 361 C VAL A 23 -7.532 -3.533 0.493 1.00 0.00 C ATOM 362 O VAL A 23 -8.505 -3.793 -0.187 1.00 0.00 O ATOM 363 CB VAL A 23 -7.775 -1.750 2.201 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.720 -0.240 2.422 1.00 0.00 C ATOM 365 CG2 VAL A 23 -9.229 -2.223 2.232 1.00 0.00 C ATOM 0 H VAL A 23 -8.536 -1.376 -0.626 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.073 -2.015 0.890 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.214 -2.247 2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.161 0.002 3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.682 0.093 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.278 0.264 1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.671 -1.977 3.198 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.790 -1.727 1.439 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.264 -3.302 2.081 1.00 0.00 H new ATOM 375 N PHE A 24 -6.758 -4.468 0.974 1.00 0.00 N ATOM 376 CA PHE A 24 -7.042 -5.907 0.702 1.00 0.00 C ATOM 377 C PHE A 24 -6.446 -6.742 1.828 1.00 0.00 C ATOM 378 O PHE A 24 -6.319 -6.295 2.948 1.00 0.00 O ATOM 379 CB PHE A 24 -6.387 -6.331 -0.615 1.00 0.00 C ATOM 380 CG PHE A 24 -6.865 -5.443 -1.734 1.00 0.00 C ATOM 381 CD1 PHE A 24 -6.236 -4.218 -1.966 1.00 0.00 C ATOM 382 CD2 PHE A 24 -7.928 -5.849 -2.545 1.00 0.00 C ATOM 383 CE1 PHE A 24 -6.664 -3.397 -3.014 1.00 0.00 C ATOM 384 CE2 PHE A 24 -8.361 -5.028 -3.590 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.728 -3.803 -3.829 1.00 0.00 C ATOM 0 H PHE A 24 -5.934 -4.295 1.549 1.00 0.00 H new ATOM 0 HA PHE A 24 -8.120 -6.056 0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -5.302 -6.269 -0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.631 -7.370 -0.834 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.418 -3.904 -1.335 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.415 -6.796 -2.365 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.175 -2.451 -3.195 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -9.186 -5.340 -4.214 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.059 -3.172 -4.640 1.00 0.00 H new ATOM 395 N CYS A 25 -6.051 -7.942 1.528 1.00 0.00 N ATOM 396 CA CYS A 25 -5.423 -8.794 2.567 1.00 0.00 C ATOM 397 C CYS A 25 -3.921 -8.541 2.510 1.00 0.00 C ATOM 398 O CYS A 25 -3.249 -8.945 1.583 1.00 0.00 O ATOM 399 CB CYS A 25 -5.708 -10.262 2.274 1.00 0.00 C ATOM 400 SG CYS A 25 -6.009 -10.463 0.504 1.00 0.00 S ATOM 0 H CYS A 25 -6.136 -8.371 0.606 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.821 -8.557 3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.864 -10.878 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.575 -10.598 2.843 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.059 -11.208 0.324 1.00 0.00 H new ATOM 405 N TYR A 26 -3.390 -7.861 3.480 1.00 0.00 N ATOM 406 CA TYR A 26 -1.931 -7.568 3.460 1.00 0.00 C ATOM 407 C TYR A 26 -1.151 -8.844 3.160 1.00 0.00 C ATOM 408 O TYR A 26 0.020 -8.800 2.852 1.00 0.00 O ATOM 409 CB TYR A 26 -1.507 -6.997 4.814 1.00 0.00 C ATOM 410 CG TYR A 26 -0.039 -6.625 4.786 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.434 -5.654 3.887 1.00 0.00 C ATOM 412 CD2 TYR A 26 0.851 -7.249 5.668 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.792 -5.316 3.875 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.208 -6.908 5.653 1.00 0.00 C ATOM 415 CZ TYR A 26 2.680 -5.942 4.757 1.00 0.00 C ATOM 416 OH TYR A 26 4.018 -5.608 4.743 1.00 0.00 O ATOM 0 H TYR A 26 -3.899 -7.495 4.285 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.718 -6.836 2.681 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -2.108 -6.119 5.051 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.689 -7.730 5.600 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.250 -5.169 3.206 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.490 -7.995 6.361 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.156 -4.570 3.183 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.893 -7.391 6.334 1.00 0.00 H new ATOM 0 HH TYR A 26 4.494 -6.135 5.419 1.00 0.00 H new ATOM 426 N ASP A 27 -1.785 -9.982 3.239 1.00 0.00 N ATOM 427 CA ASP A 27 -1.064 -11.249 2.945 1.00 0.00 C ATOM 428 C ASP A 27 -1.037 -11.488 1.437 1.00 0.00 C ATOM 429 O ASP A 27 -0.005 -11.766 0.859 1.00 0.00 O ATOM 430 CB ASP A 27 -1.762 -12.418 3.643 1.00 0.00 C ATOM 431 CG ASP A 27 -2.086 -12.030 5.087 1.00 0.00 C ATOM 432 OD1 ASP A 27 -2.705 -10.995 5.276 1.00 0.00 O ATOM 433 OD2 ASP A 27 -1.711 -12.773 5.978 1.00 0.00 O ATOM 0 H ASP A 27 -2.767 -10.087 3.493 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.041 -11.173 3.314 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.677 -12.679 3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.122 -13.300 3.627 1.00 0.00 H new ATOM 438 N CYS A 28 -2.154 -11.380 0.787 1.00 0.00 N ATOM 439 CA CYS A 28 -2.155 -11.597 -0.680 1.00 0.00 C ATOM 440 C CYS A 28 -1.653 -10.327 -1.353 1.00 0.00 C ATOM 441 O CYS A 28 -1.151 -10.353 -2.459 1.00 0.00 O ATOM 442 CB CYS A 28 -3.567 -11.929 -1.171 1.00 0.00 C ATOM 443 SG CYS A 28 -4.401 -12.981 0.045 1.00 0.00 S ATOM 0 H CYS A 28 -3.058 -11.153 1.201 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.505 -12.436 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.135 -11.011 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.518 -12.437 -2.134 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.307 -12.289 0.669 1.00 0.00 H new ATOM 448 N ALA A 29 -1.766 -9.212 -0.685 1.00 0.00 N ATOM 449 CA ALA A 29 -1.277 -7.951 -1.276 1.00 0.00 C ATOM 450 C ALA A 29 0.249 -8.009 -1.356 1.00 0.00 C ATOM 451 O ALA A 29 0.853 -7.504 -2.285 1.00 0.00 O ATOM 452 CB ALA A 29 -1.725 -6.775 -0.395 1.00 0.00 C ATOM 0 H ALA A 29 -2.177 -9.127 0.245 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.684 -7.813 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.367 -5.840 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.813 -6.756 -0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.313 -6.894 0.607 1.00 0.00 H new ATOM 458 N ILE A 30 0.887 -8.627 -0.395 1.00 0.00 N ATOM 459 CA ILE A 30 2.366 -8.705 -0.439 1.00 0.00 C ATOM 460 C ILE A 30 2.781 -9.845 -1.358 1.00 0.00 C ATOM 461 O ILE A 30 3.778 -9.765 -2.048 1.00 0.00 O ATOM 462 CB ILE A 30 2.928 -8.909 0.975 1.00 0.00 C ATOM 463 CG1 ILE A 30 2.522 -10.273 1.560 1.00 0.00 C ATOM 464 CG2 ILE A 30 2.392 -7.800 1.878 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.310 -10.530 2.848 1.00 0.00 C ATOM 0 H ILE A 30 0.447 -9.075 0.409 1.00 0.00 H new ATOM 0 HA ILE A 30 2.771 -7.771 -0.830 1.00 0.00 H new ATOM 0 HB ILE A 30 4.016 -8.879 0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.452 -10.288 1.766 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.719 -11.064 0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.783 -7.932 2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.707 -6.831 1.490 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.303 -7.845 1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.023 -11.496 3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.377 -10.532 2.627 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.091 -9.745 3.571 1.00 0.00 H new ATOM 477 N LEU A 31 2.022 -10.904 -1.388 1.00 0.00 N ATOM 478 CA LEU A 31 2.394 -12.028 -2.287 1.00 0.00 C ATOM 479 C LEU A 31 2.185 -11.580 -3.730 1.00 0.00 C ATOM 480 O LEU A 31 2.797 -12.093 -4.643 1.00 0.00 O ATOM 481 CB LEU A 31 1.529 -13.257 -2.001 1.00 0.00 C ATOM 482 CG LEU A 31 2.010 -13.945 -0.719 1.00 0.00 C ATOM 483 CD1 LEU A 31 0.849 -14.716 -0.086 1.00 0.00 C ATOM 484 CD2 LEU A 31 3.143 -14.922 -1.050 1.00 0.00 C ATOM 0 H LEU A 31 1.174 -11.039 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 31 3.437 -12.298 -2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.485 -12.962 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.581 -13.952 -2.839 1.00 0.00 H new ATOM 0 HG LEU A 31 2.373 -13.190 -0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.191 -15.205 0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.041 -14.025 0.154 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.486 -15.468 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.482 -15.409 -0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.781 -15.675 -1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.973 -14.378 -1.500 1.00 0.00 H new ATOM 496 N HIS A 32 1.331 -10.612 -3.946 1.00 0.00 N ATOM 497 CA HIS A 32 1.102 -10.132 -5.333 1.00 0.00 C ATOM 498 C HIS A 32 2.232 -9.180 -5.718 1.00 0.00 C ATOM 499 O HIS A 32 2.734 -9.206 -6.823 1.00 0.00 O ATOM 500 CB HIS A 32 -0.240 -9.400 -5.411 1.00 0.00 C ATOM 501 CG HIS A 32 -1.262 -10.301 -6.052 1.00 0.00 C ATOM 502 ND1 HIS A 32 -2.046 -9.888 -7.120 1.00 0.00 N ATOM 503 CD2 HIS A 32 -1.635 -11.596 -5.789 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.846 -10.918 -7.457 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.633 -11.980 -6.678 1.00 0.00 N ATOM 0 H HIS A 32 0.788 -10.139 -3.224 1.00 0.00 H new ATOM 0 HA HIS A 32 1.083 -10.979 -6.019 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.568 -9.111 -4.413 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.134 -8.482 -5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.218 -12.220 -5.012 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.570 -10.888 -8.258 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.103 -12.884 -6.725 1.00 0.00 H new ATOM 514 N GLU A 33 2.641 -8.343 -4.805 1.00 0.00 N ATOM 515 CA GLU A 33 3.746 -7.392 -5.113 1.00 0.00 C ATOM 516 C GLU A 33 5.076 -8.147 -5.161 1.00 0.00 C ATOM 517 O GLU A 33 5.980 -7.783 -5.884 1.00 0.00 O ATOM 518 CB GLU A 33 3.820 -6.324 -4.023 1.00 0.00 C ATOM 519 CG GLU A 33 3.416 -4.972 -4.609 1.00 0.00 C ATOM 520 CD GLU A 33 4.471 -4.516 -5.617 1.00 0.00 C ATOM 521 OE1 GLU A 33 5.386 -5.281 -5.874 1.00 0.00 O ATOM 522 OE2 GLU A 33 4.347 -3.410 -6.116 1.00 0.00 O ATOM 0 H GLU A 33 2.259 -8.276 -3.862 1.00 0.00 H new ATOM 0 HA GLU A 33 3.555 -6.922 -6.078 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.160 -6.586 -3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.831 -6.270 -3.619 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.444 -5.051 -5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.316 -4.234 -3.813 1.00 0.00 H new ATOM 529 N LYS A 34 5.206 -9.190 -4.387 1.00 0.00 N ATOM 530 CA LYS A 34 6.481 -9.954 -4.383 1.00 0.00 C ATOM 531 C LYS A 34 6.502 -10.947 -5.546 1.00 0.00 C ATOM 532 O LYS A 34 7.551 -11.329 -6.025 1.00 0.00 O ATOM 533 CB LYS A 34 6.611 -10.716 -3.063 1.00 0.00 C ATOM 534 CG LYS A 34 6.976 -9.739 -1.943 1.00 0.00 C ATOM 535 CD LYS A 34 6.697 -10.389 -0.587 1.00 0.00 C ATOM 536 CE LYS A 34 7.451 -9.632 0.507 1.00 0.00 C ATOM 537 NZ LYS A 34 6.911 -10.018 1.842 1.00 0.00 N ATOM 0 H LYS A 34 4.484 -9.544 -3.759 1.00 0.00 H new ATOM 0 HA LYS A 34 7.314 -9.259 -4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.674 -11.221 -2.829 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.376 -11.488 -3.150 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.028 -9.462 -2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.397 -8.821 -2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.627 -10.378 -0.380 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.008 -11.434 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.516 -9.860 0.454 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.347 -8.557 0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.669 -9.965 2.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.143 -9.369 2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.544 -10.990 1.800 1.00 0.00 H new ATOM 614 N MET A 39 0.317 -4.505 -9.074 1.00 0.00 N ATOM 615 CA MET A 39 -0.871 -3.701 -9.454 1.00 0.00 C ATOM 616 C MET A 39 -2.008 -3.984 -8.477 1.00 0.00 C ATOM 617 O MET A 39 -1.934 -4.890 -7.671 1.00 0.00 O ATOM 618 CB MET A 39 -1.302 -4.051 -10.872 1.00 0.00 C ATOM 619 CG MET A 39 -1.180 -2.795 -11.727 1.00 0.00 C ATOM 620 SD MET A 39 -1.658 -3.168 -13.433 1.00 0.00 S ATOM 621 CE MET A 39 -0.755 -1.813 -14.222 1.00 0.00 C ATOM 0 HA MET A 39 -0.619 -2.641 -9.416 1.00 0.00 H new ATOM 0 HB2 MET A 39 -0.676 -4.848 -11.274 1.00 0.00 H new ATOM 0 HB3 MET A 39 -2.328 -4.418 -10.878 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.817 -2.007 -11.325 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.156 -2.423 -11.699 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.911 -1.851 -15.300 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.118 -0.860 -13.836 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.309 -1.910 -14.006 1.00 0.00 H new ATOM 631 N CYS A 40 -3.036 -3.183 -8.518 1.00 0.00 N ATOM 632 CA CYS A 40 -4.180 -3.362 -7.573 1.00 0.00 C ATOM 633 C CYS A 40 -5.380 -4.033 -8.277 1.00 0.00 C ATOM 634 O CYS A 40 -6.353 -3.379 -8.571 1.00 0.00 O ATOM 635 CB CYS A 40 -4.605 -1.976 -7.072 1.00 0.00 C ATOM 636 SG CYS A 40 -6.190 -2.091 -6.210 1.00 0.00 S ATOM 0 H CYS A 40 -3.136 -2.405 -9.170 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.867 -4.001 -6.747 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.845 -1.574 -6.402 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.687 -1.286 -7.912 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.015 -1.214 -6.700 1.00 0.00 H new ATOM 641 N PRO A 41 -5.330 -5.323 -8.549 1.00 0.00 N ATOM 642 CA PRO A 41 -6.446 -6.043 -9.225 1.00 0.00 C ATOM 643 C PRO A 41 -7.841 -5.536 -8.839 1.00 0.00 C ATOM 644 O PRO A 41 -8.794 -5.730 -9.567 1.00 0.00 O ATOM 645 CB PRO A 41 -6.272 -7.484 -8.759 1.00 0.00 C ATOM 646 CG PRO A 41 -4.816 -7.644 -8.466 1.00 0.00 C ATOM 647 CD PRO A 41 -4.218 -6.247 -8.262 1.00 0.00 C ATOM 0 HA PRO A 41 -6.396 -5.903 -10.305 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.874 -7.684 -7.872 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.596 -8.185 -9.528 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.671 -8.254 -7.575 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.316 -8.156 -9.288 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.848 -6.119 -7.245 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.376 -6.074 -8.932 1.00 0.00 H new ATOM 655 N GLY A 42 -7.985 -4.889 -7.714 1.00 0.00 N ATOM 656 CA GLY A 42 -9.335 -4.390 -7.334 1.00 0.00 C ATOM 657 C GLY A 42 -9.651 -3.164 -8.178 1.00 0.00 C ATOM 658 O GLY A 42 -10.781 -2.942 -8.569 1.00 0.00 O ATOM 0 H GLY A 42 -7.237 -4.687 -7.051 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.085 -5.165 -7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.361 -4.137 -6.274 1.00 0.00 H new ATOM 662 N CYS A 43 -8.651 -2.373 -8.464 1.00 0.00 N ATOM 663 CA CYS A 43 -8.855 -1.156 -9.292 1.00 0.00 C ATOM 664 C CYS A 43 -7.888 -1.179 -10.477 1.00 0.00 C ATOM 665 O CYS A 43 -8.208 -0.713 -11.550 1.00 0.00 O ATOM 666 CB CYS A 43 -8.605 0.083 -8.438 1.00 0.00 C ATOM 667 SG CYS A 43 -9.104 -0.270 -6.735 1.00 0.00 S ATOM 0 H CYS A 43 -7.691 -2.523 -8.154 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.878 -1.132 -9.667 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -7.551 0.359 -8.473 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.169 0.930 -8.828 1.00 0.00 H new ATOM 0 HG CYS A 43 -8.403 0.458 -5.918 1.00 0.00 H new ATOM 672 N SER A 44 -6.713 -1.725 -10.281 1.00 0.00 N ATOM 673 CA SER A 44 -5.707 -1.808 -11.378 1.00 0.00 C ATOM 674 C SER A 44 -4.925 -0.496 -11.468 1.00 0.00 C ATOM 675 O SER A 44 -5.159 0.338 -12.321 1.00 0.00 O ATOM 676 CB SER A 44 -6.401 -2.129 -12.708 1.00 0.00 C ATOM 677 OG SER A 44 -6.755 -0.927 -13.380 1.00 0.00 O ATOM 0 H SER A 44 -6.407 -2.122 -9.393 1.00 0.00 H new ATOM 0 HA SER A 44 -5.003 -2.612 -11.161 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.740 -2.725 -13.337 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.293 -2.729 -12.526 1.00 0.00 H new ATOM 0 HG SER A 44 -6.945 -0.227 -12.721 1.00 0.00 H new ATOM 683 N ASP A 45 -3.983 -0.318 -10.587 1.00 0.00 N ATOM 684 CA ASP A 45 -3.161 0.917 -10.603 1.00 0.00 C ATOM 685 C ASP A 45 -1.739 0.549 -10.184 1.00 0.00 C ATOM 686 O ASP A 45 -1.517 -0.479 -9.578 1.00 0.00 O ATOM 687 CB ASP A 45 -3.742 1.937 -9.621 1.00 0.00 C ATOM 688 CG ASP A 45 -4.357 3.102 -10.399 1.00 0.00 C ATOM 689 OD1 ASP A 45 -5.177 2.844 -11.265 1.00 0.00 O ATOM 690 OD2 ASP A 45 -3.997 4.233 -10.116 1.00 0.00 O ATOM 0 H ASP A 45 -3.747 -0.983 -9.850 1.00 0.00 H new ATOM 0 HA ASP A 45 -3.158 1.355 -11.601 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.499 1.464 -8.995 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -2.960 2.303 -8.955 1.00 0.00 H new ATOM 695 N PRO A 46 -0.783 1.372 -10.505 1.00 0.00 N ATOM 696 CA PRO A 46 0.637 1.107 -10.152 1.00 0.00 C ATOM 697 C PRO A 46 0.835 1.022 -8.635 1.00 0.00 C ATOM 698 O PRO A 46 1.246 1.972 -7.998 1.00 0.00 O ATOM 699 CB PRO A 46 1.404 2.299 -10.742 1.00 0.00 C ATOM 700 CG PRO A 46 0.381 3.359 -10.988 1.00 0.00 C ATOM 701 CD PRO A 46 -0.944 2.639 -11.229 1.00 0.00 C ATOM 0 HA PRO A 46 0.984 0.151 -10.544 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.172 2.649 -10.053 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.909 2.020 -11.667 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.307 4.032 -10.133 1.00 0.00 H new ATOM 0 HG3 PRO A 46 0.654 3.968 -11.850 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.788 3.214 -10.849 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -1.124 2.474 -12.291 1.00 0.00 H new ATOM 709 N VAL A 47 0.544 -0.111 -8.050 1.00 0.00 N ATOM 710 CA VAL A 47 0.724 -0.245 -6.577 1.00 0.00 C ATOM 711 C VAL A 47 2.114 0.277 -6.202 1.00 0.00 C ATOM 712 O VAL A 47 3.110 -0.392 -6.389 1.00 0.00 O ATOM 713 CB VAL A 47 0.570 -1.718 -6.197 1.00 0.00 C ATOM 714 CG1 VAL A 47 0.978 -1.948 -4.743 1.00 0.00 C ATOM 715 CG2 VAL A 47 -0.897 -2.106 -6.375 1.00 0.00 C ATOM 0 H VAL A 47 0.192 -0.942 -8.525 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.024 0.336 -6.037 1.00 0.00 H new ATOM 0 HB VAL A 47 1.213 -2.325 -6.834 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.860 -3.003 -4.495 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.020 -1.657 -4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.345 -1.348 -4.088 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -1.031 -3.155 -6.109 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.518 -1.486 -5.729 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -1.190 -1.955 -7.414 1.00 0.00 H new ATOM 725 N GLN A 48 2.190 1.475 -5.685 1.00 0.00 N ATOM 726 CA GLN A 48 3.513 2.043 -5.308 1.00 0.00 C ATOM 727 C GLN A 48 4.052 1.300 -4.097 1.00 0.00 C ATOM 728 O GLN A 48 5.093 0.676 -4.158 1.00 0.00 O ATOM 729 CB GLN A 48 3.368 3.530 -4.977 1.00 0.00 C ATOM 730 CG GLN A 48 4.749 4.135 -4.716 1.00 0.00 C ATOM 731 CD GLN A 48 5.040 5.213 -5.760 1.00 0.00 C ATOM 732 OE1 GLN A 48 5.811 4.998 -6.675 1.00 0.00 O ATOM 733 NE2 GLN A 48 4.450 6.374 -5.664 1.00 0.00 N ATOM 0 H GLN A 48 1.391 2.084 -5.508 1.00 0.00 H new ATOM 0 HA GLN A 48 4.204 1.932 -6.143 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.882 4.051 -5.802 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.732 3.658 -4.101 1.00 0.00 H new ATOM 0 HG2 GLN A 48 4.786 4.564 -3.715 1.00 0.00 H new ATOM 0 HG3 GLN A 48 5.512 3.358 -4.758 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.803 6.555 -4.897 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.636 7.099 -6.356 1.00 0.00 H new ATOM 742 N ARG A 49 3.356 1.352 -2.994 1.00 0.00 N ATOM 743 CA ARG A 49 3.851 0.627 -1.791 1.00 0.00 C ATOM 744 C ARG A 49 2.677 0.142 -0.945 1.00 0.00 C ATOM 745 O ARG A 49 1.851 0.909 -0.500 1.00 0.00 O ATOM 746 CB ARG A 49 4.747 1.531 -0.935 1.00 0.00 C ATOM 747 CG ARG A 49 4.980 2.875 -1.631 1.00 0.00 C ATOM 748 CD ARG A 49 5.749 3.794 -0.684 1.00 0.00 C ATOM 749 NE ARG A 49 6.064 5.074 -1.380 1.00 0.00 N ATOM 750 CZ ARG A 49 6.970 5.100 -2.319 1.00 0.00 C ATOM 751 NH1 ARG A 49 7.599 4.006 -2.650 1.00 0.00 N ATOM 752 NH2 ARG A 49 7.246 6.222 -2.928 1.00 0.00 N ATOM 0 H ARG A 49 2.478 1.858 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 49 4.434 -0.228 -2.134 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.284 1.695 0.038 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.703 1.039 -0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.541 2.730 -2.554 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.027 3.328 -1.905 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.157 3.990 0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.669 3.309 -0.357 1.00 0.00 H new ATOM 0 HE ARG A 49 5.572 5.929 -1.122 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.383 3.130 -2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.307 4.027 -3.384 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.754 7.077 -2.670 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.954 6.243 -3.662 1.00 0.00 H new ATOM 766 N ILE A 50 2.612 -1.131 -0.702 1.00 0.00 N ATOM 767 CA ILE A 50 1.510 -1.674 0.125 1.00 0.00 C ATOM 768 C ILE A 50 1.833 -1.440 1.587 1.00 0.00 C ATOM 769 O ILE A 50 2.979 -1.442 1.991 1.00 0.00 O ATOM 770 CB ILE A 50 1.353 -3.170 -0.109 1.00 0.00 C ATOM 771 CG1 ILE A 50 1.482 -3.453 -1.606 1.00 0.00 C ATOM 772 CG2 ILE A 50 -0.014 -3.634 0.405 1.00 0.00 C ATOM 773 CD1 ILE A 50 1.226 -4.937 -1.892 1.00 0.00 C ATOM 0 H ILE A 50 3.279 -1.823 -1.043 1.00 0.00 H new ATOM 0 HA ILE A 50 0.582 -1.172 -0.149 1.00 0.00 H new ATOM 0 HB ILE A 50 2.128 -3.714 0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 50 0.771 -2.841 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.478 -3.176 -1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -0.122 -4.705 0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -0.091 -3.426 1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.803 -3.101 -0.127 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.321 -5.123 -2.962 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.954 -5.542 -1.352 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.220 -5.202 -1.566 1.00 0.00 H new ATOM 785 N GLU A 51 0.830 -1.229 2.373 1.00 0.00 N ATOM 786 CA GLU A 51 1.058 -0.979 3.822 1.00 0.00 C ATOM 787 C GLU A 51 0.013 -1.711 4.664 1.00 0.00 C ATOM 788 O GLU A 51 -1.014 -2.139 4.174 1.00 0.00 O ATOM 789 CB GLU A 51 0.996 0.522 4.080 1.00 0.00 C ATOM 790 CG GLU A 51 1.860 1.227 3.036 1.00 0.00 C ATOM 791 CD GLU A 51 1.941 2.721 3.359 1.00 0.00 C ATOM 792 OE1 GLU A 51 1.061 3.449 2.927 1.00 0.00 O ATOM 793 OE2 GLU A 51 2.881 3.112 4.030 1.00 0.00 O ATOM 0 H GLU A 51 -0.147 -1.217 2.079 1.00 0.00 H new ATOM 0 HA GLU A 51 2.040 -1.357 4.106 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.034 0.875 4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.354 0.749 5.084 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.860 0.793 3.024 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.437 1.082 2.042 1.00 0.00 H new ATOM 800 N GLN A 52 0.290 -1.872 5.930 1.00 0.00 N ATOM 801 CA GLN A 52 -0.656 -2.595 6.828 1.00 0.00 C ATOM 802 C GLN A 52 -1.505 -1.603 7.623 1.00 0.00 C ATOM 803 O GLN A 52 -1.004 -0.639 8.169 1.00 0.00 O ATOM 804 CB GLN A 52 0.139 -3.460 7.808 1.00 0.00 C ATOM 805 CG GLN A 52 0.398 -4.831 7.187 1.00 0.00 C ATOM 806 CD GLN A 52 1.222 -5.683 8.153 1.00 0.00 C ATOM 807 OE1 GLN A 52 2.388 -5.419 8.371 1.00 0.00 O ATOM 808 NE2 GLN A 52 0.663 -6.703 8.745 1.00 0.00 N ATOM 0 H GLN A 52 1.137 -1.531 6.384 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.311 -3.217 6.217 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.084 -2.976 8.052 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.413 -3.571 8.741 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.548 -5.326 6.965 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.928 -4.719 6.241 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.316 -6.925 8.562 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.205 -7.278 9.390 1.00 0.00 H new ATOM 817 N CYS A 53 -2.788 -1.841 7.695 1.00 0.00 N ATOM 818 CA CYS A 53 -3.685 -0.928 8.459 1.00 0.00 C ATOM 819 C CYS A 53 -4.713 -1.755 9.239 1.00 0.00 C ATOM 820 O CYS A 53 -5.019 -2.876 8.882 1.00 0.00 O ATOM 821 CB CYS A 53 -4.412 0.004 7.487 1.00 0.00 C ATOM 822 SG CYS A 53 -3.728 1.675 7.629 1.00 0.00 S ATOM 0 H CYS A 53 -3.255 -2.634 7.254 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.092 -0.336 9.156 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.302 -0.360 6.466 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.479 0.016 7.707 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.826 2.283 6.484 1.00 0.00 H new ATOM 827 N THR A 54 -5.239 -1.215 10.309 1.00 0.00 N ATOM 828 CA THR A 54 -6.240 -1.965 11.120 1.00 0.00 C ATOM 829 C THR A 54 -7.651 -1.465 10.796 1.00 0.00 C ATOM 830 O THR A 54 -7.839 -0.350 10.351 1.00 0.00 O ATOM 831 CB THR A 54 -5.955 -1.748 12.608 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.011 -0.697 12.758 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.394 -3.033 13.216 1.00 0.00 C ATOM 0 H THR A 54 -5.016 -0.282 10.656 1.00 0.00 H new ATOM 0 HA THR A 54 -6.171 -3.027 10.883 1.00 0.00 H new ATOM 0 HB THR A 54 -6.880 -1.482 13.121 1.00 0.00 H new ATOM 0 HG1 THR A 54 -4.828 -0.555 13.710 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.192 -2.876 14.276 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.120 -3.838 13.100 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.469 -3.303 12.706 1.00 0.00 H new ATOM 841 N ARG A 55 -8.646 -2.283 11.017 1.00 0.00 N ATOM 842 CA ARG A 55 -10.048 -1.859 10.726 1.00 0.00 C ATOM 843 C ARG A 55 -10.332 -0.521 11.395 1.00 0.00 C ATOM 844 O ARG A 55 -10.725 0.432 10.754 1.00 0.00 O ATOM 845 CB ARG A 55 -11.025 -2.913 11.253 1.00 0.00 C ATOM 846 CG ARG A 55 -10.367 -3.699 12.389 1.00 0.00 C ATOM 847 CD ARG A 55 -11.439 -4.453 13.178 1.00 0.00 C ATOM 848 NE ARG A 55 -12.020 -3.551 14.212 1.00 0.00 N ATOM 849 CZ ARG A 55 -12.690 -4.053 15.214 1.00 0.00 C ATOM 850 NH1 ARG A 55 -12.850 -5.345 15.309 1.00 0.00 N ATOM 851 NH2 ARG A 55 -13.200 -3.264 16.118 1.00 0.00 N ATOM 0 H ARG A 55 -8.548 -3.228 11.387 1.00 0.00 H new ATOM 0 HA ARG A 55 -10.174 -1.756 9.648 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.936 -2.433 11.609 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.315 -3.590 10.449 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.638 -4.401 11.985 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.825 -3.021 13.048 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.221 -4.804 12.505 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.006 -5.334 13.651 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.894 -2.542 14.137 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.452 -5.962 14.601 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.373 -5.738 16.091 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.076 -2.254 16.043 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.723 -3.656 16.901 1.00 0.00 H new ATOM 865 N GLY A 56 -10.135 -0.434 12.676 1.00 0.00 N ATOM 866 CA GLY A 56 -10.393 0.853 13.367 1.00 0.00 C ATOM 867 C GLY A 56 -9.400 1.902 12.867 1.00 0.00 C ATOM 868 O GLY A 56 -9.326 2.992 13.401 1.00 0.00 O ATOM 0 H GLY A 56 -9.808 -1.194 13.272 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.414 1.183 13.177 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.294 0.726 14.445 1.00 0.00 H new ATOM 872 N SER A 57 -8.626 1.582 11.853 1.00 0.00 N ATOM 873 CA SER A 57 -7.633 2.565 11.339 1.00 0.00 C ATOM 874 C SER A 57 -8.144 3.183 10.041 1.00 0.00 C ATOM 875 O SER A 57 -7.556 4.109 9.518 1.00 0.00 O ATOM 876 CB SER A 57 -6.309 1.849 11.069 1.00 0.00 C ATOM 877 OG SER A 57 -5.234 2.666 11.516 1.00 0.00 O ATOM 0 H SER A 57 -8.644 0.686 11.366 1.00 0.00 H new ATOM 0 HA SER A 57 -7.485 3.351 12.080 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.290 0.889 11.584 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.205 1.641 10.004 1.00 0.00 H new ATOM 0 HG SER A 57 -4.384 2.210 11.346 1.00 0.00 H new ATOM 883 N LEU A 58 -9.224 2.668 9.512 1.00 0.00 N ATOM 884 CA LEU A 58 -9.770 3.210 8.234 1.00 0.00 C ATOM 885 C LEU A 58 -11.269 3.473 8.373 1.00 0.00 C ATOM 886 O LEU A 58 -11.893 3.065 9.333 1.00 0.00 O ATOM 887 CB LEU A 58 -9.545 2.188 7.118 1.00 0.00 C ATOM 888 CG LEU A 58 -8.068 1.769 7.074 1.00 0.00 C ATOM 889 CD1 LEU A 58 -7.913 0.545 6.169 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.213 2.913 6.515 1.00 0.00 C ATOM 0 H LEU A 58 -9.752 1.893 9.912 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.261 4.144 7.997 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.174 1.313 7.283 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.838 2.615 6.159 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.738 1.530 8.085 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -6.865 0.247 6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.512 -0.276 6.562 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.251 0.792 5.162 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.167 2.606 6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -7.546 3.157 5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.317 3.790 7.153 1.00 0.00 H new ATOM 902 N PHE A 59 -11.846 4.153 7.411 1.00 0.00 N ATOM 903 CA PHE A 59 -13.307 4.454 7.461 1.00 0.00 C ATOM 904 C PHE A 59 -13.983 3.894 6.204 1.00 0.00 C ATOM 905 O PHE A 59 -13.622 4.224 5.096 1.00 0.00 O ATOM 906 CB PHE A 59 -13.508 5.969 7.527 1.00 0.00 C ATOM 907 CG PHE A 59 -12.814 6.513 8.753 1.00 0.00 C ATOM 908 CD1 PHE A 59 -11.422 6.664 8.761 1.00 0.00 C ATOM 909 CD2 PHE A 59 -13.563 6.865 9.882 1.00 0.00 C ATOM 910 CE1 PHE A 59 -10.779 7.167 9.898 1.00 0.00 C ATOM 911 CE2 PHE A 59 -12.919 7.369 11.020 1.00 0.00 C ATOM 912 CZ PHE A 59 -11.528 7.519 11.027 1.00 0.00 C ATOM 0 H PHE A 59 -11.362 4.514 6.589 1.00 0.00 H new ATOM 0 HA PHE A 59 -13.750 3.993 8.344 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.107 6.440 6.629 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.572 6.205 7.563 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -10.844 6.392 7.890 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -14.637 6.748 9.876 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -9.705 7.283 9.904 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -13.496 7.642 11.891 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.032 7.907 11.904 1.00 0.00 H new ATOM 922 N MET A 60 -14.956 3.037 6.373 1.00 0.00 N ATOM 923 CA MET A 60 -15.651 2.439 5.193 1.00 0.00 C ATOM 924 C MET A 60 -16.811 3.335 4.748 1.00 0.00 C ATOM 925 O MET A 60 -17.478 3.954 5.553 1.00 0.00 O ATOM 926 CB MET A 60 -16.193 1.059 5.572 1.00 0.00 C ATOM 927 CG MET A 60 -15.243 -0.023 5.056 1.00 0.00 C ATOM 928 SD MET A 60 -15.747 -1.632 5.715 1.00 0.00 S ATOM 929 CE MET A 60 -14.231 -2.530 5.303 1.00 0.00 C ATOM 0 H MET A 60 -15.301 2.724 7.281 1.00 0.00 H new ATOM 0 HA MET A 60 -14.940 2.347 4.372 1.00 0.00 H new ATOM 0 HB2 MET A 60 -16.295 0.982 6.654 1.00 0.00 H new ATOM 0 HB3 MET A 60 -17.187 0.918 5.147 1.00 0.00 H new ATOM 0 HG2 MET A 60 -15.256 -0.044 3.966 1.00 0.00 H new ATOM 0 HG3 MET A 60 -14.220 0.202 5.358 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.323 -3.567 5.627 1.00 0.00 H new ATOM 0 HE2 MET A 60 -14.071 -2.499 4.225 1.00 0.00 H new ATOM 0 HE3 MET A 60 -13.384 -2.066 5.809 1.00 0.00 H new ATOM 939 N CYS A 61 -17.055 3.403 3.464 1.00 0.00 N ATOM 940 CA CYS A 61 -18.171 4.254 2.951 1.00 0.00 C ATOM 941 C CYS A 61 -19.460 3.431 2.892 1.00 0.00 C ATOM 942 O CYS A 61 -19.446 2.258 2.577 1.00 0.00 O ATOM 943 CB CYS A 61 -17.827 4.757 1.546 1.00 0.00 C ATOM 944 SG CYS A 61 -19.182 5.785 0.925 1.00 0.00 S ATOM 0 H CYS A 61 -16.528 2.904 2.747 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.312 5.103 3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -16.901 5.332 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -17.660 3.913 0.877 1.00 0.00 H new ATOM 0 HG CYS A 61 -18.848 6.296 -0.223 1.00 0.00 H new ATOM 1051 N ARG A 69 -14.461 2.706 -0.990 1.00 0.00 N ATOM 1052 CA ARG A 69 -13.105 3.321 -0.909 1.00 0.00 C ATOM 1053 C ARG A 69 -12.828 3.747 0.533 1.00 0.00 C ATOM 1054 O ARG A 69 -13.423 4.676 1.041 1.00 0.00 O ATOM 1055 CB ARG A 69 -13.046 4.546 -1.824 1.00 0.00 C ATOM 1056 CG ARG A 69 -13.280 4.115 -3.273 1.00 0.00 C ATOM 1057 CD ARG A 69 -13.329 5.352 -4.171 1.00 0.00 C ATOM 1058 NE ARG A 69 -13.257 4.931 -5.598 1.00 0.00 N ATOM 1059 CZ ARG A 69 -12.102 4.650 -6.138 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -11.011 4.737 -5.428 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -12.039 4.280 -7.388 1.00 0.00 N ATOM 0 HA ARG A 69 -12.355 2.596 -1.225 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -13.800 5.273 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.076 5.035 -1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -12.482 3.447 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -14.214 3.558 -3.352 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -14.248 5.909 -3.991 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -12.500 6.019 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 69 -14.110 4.862 -6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.060 5.025 -4.451 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -10.109 4.517 -5.850 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -12.892 4.210 -7.943 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -11.137 4.060 -7.810 1.00 0.00 H new ATOM 1075 N THR A 70 -11.931 3.073 1.200 1.00 0.00 N ATOM 1076 CA THR A 70 -11.623 3.443 2.609 1.00 0.00 C ATOM 1077 C THR A 70 -10.656 4.626 2.630 1.00 0.00 C ATOM 1078 O THR A 70 -10.181 5.075 1.605 1.00 0.00 O ATOM 1079 CB THR A 70 -10.973 2.258 3.324 1.00 0.00 C ATOM 1080 OG1 THR A 70 -10.587 1.281 2.367 1.00 0.00 O ATOM 1081 CG2 THR A 70 -11.965 1.643 4.312 1.00 0.00 C ATOM 0 H THR A 70 -11.400 2.284 0.831 1.00 0.00 H new ATOM 0 HA THR A 70 -12.549 3.714 3.115 1.00 0.00 H new ATOM 0 HB THR A 70 -10.093 2.603 3.867 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.317 0.460 2.829 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.498 0.799 4.819 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.257 2.392 5.048 1.00 0.00 H new ATOM 0 HG23 THR A 70 -12.848 1.299 3.774 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.352 5.126 3.795 1.00 0.00 N ATOM 1090 CA TYR A 71 -9.406 6.270 3.897 1.00 0.00 C ATOM 1091 C TYR A 71 -8.802 6.291 5.302 1.00 0.00 C ATOM 1092 O TYR A 71 -8.881 5.322 6.027 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.147 7.583 3.646 1.00 0.00 C ATOM 1094 CG TYR A 71 -10.556 7.669 2.195 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -11.784 7.142 1.780 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -9.706 8.278 1.265 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -12.162 7.224 0.434 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -10.083 8.362 -0.080 1.00 0.00 C ATOM 1099 CZ TYR A 71 -11.312 7.834 -0.496 1.00 0.00 C ATOM 1100 OH TYR A 71 -11.684 7.916 -1.822 1.00 0.00 O ATOM 0 H TYR A 71 -10.720 4.789 4.685 1.00 0.00 H new ATOM 0 HA TYR A 71 -8.618 6.157 3.152 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.027 7.643 4.286 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -9.508 8.427 3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -12.440 6.672 2.498 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -8.758 8.684 1.586 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -13.109 6.817 0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -9.427 8.834 -0.797 1.00 0.00 H new ATOM 0 HH TYR A 71 -10.981 8.370 -2.332 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.193 7.385 5.679 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.566 7.484 7.030 1.00 0.00 C ATOM 1112 C LEU A 72 -8.267 8.566 7.858 1.00 0.00 C ATOM 1113 O LEU A 72 -8.027 8.697 9.041 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.080 7.845 6.893 1.00 0.00 C ATOM 1115 CG LEU A 72 -5.637 7.752 5.430 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.165 8.155 5.321 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -5.802 6.314 4.931 1.00 0.00 C ATOM 0 H LEU A 72 -8.103 8.222 5.103 1.00 0.00 H new ATOM 0 HA LEU A 72 -7.665 6.520 7.530 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -5.909 8.854 7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.479 7.172 7.504 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.250 8.419 4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -3.846 8.090 4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.041 9.178 5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.558 7.484 5.929 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -5.486 6.252 3.890 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.190 5.646 5.537 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -6.848 6.019 5.011 1.00 0.00 H new ATOM 1129 N SER A 73 -9.126 9.346 7.255 1.00 0.00 N ATOM 1130 CA SER A 73 -9.823 10.412 8.030 1.00 0.00 C ATOM 1131 C SER A 73 -11.230 10.619 7.469 1.00 0.00 C ATOM 1132 O SER A 73 -11.414 10.810 6.284 1.00 0.00 O ATOM 1133 CB SER A 73 -9.035 11.718 7.921 1.00 0.00 C ATOM 1134 OG SER A 73 -7.738 11.530 8.471 1.00 0.00 O ATOM 0 H SER A 73 -9.373 9.291 6.267 1.00 0.00 H new ATOM 0 HA SER A 73 -9.891 10.112 9.076 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.959 12.025 6.878 1.00 0.00 H new ATOM 0 HB3 SER A 73 -9.555 12.516 8.451 1.00 0.00 H new ATOM 0 HG SER A 73 -7.229 12.365 8.402 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.224 10.586 8.316 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.621 10.784 7.838 1.00 0.00 C ATOM 1142 C GLN A 74 -13.664 11.985 6.892 1.00 0.00 C ATOM 1143 O GLN A 74 -14.594 12.156 6.129 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.538 11.046 9.034 1.00 0.00 C ATOM 1145 CG GLN A 74 -15.972 10.651 8.676 1.00 0.00 C ATOM 1146 CD GLN A 74 -16.197 9.177 9.020 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.722 8.255 8.228 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.812 8.861 10.020 1.00 0.00 N flip ATOM 0 H GLN A 74 -12.127 10.430 9.319 1.00 0.00 H new ATOM 0 HA GLN A 74 -13.958 9.890 7.313 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.198 10.475 9.898 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.499 12.099 9.312 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -16.679 11.275 9.222 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -16.152 10.819 7.614 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -17.183 9.581 10.639 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -16.957 7.875 10.240 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.661 12.817 6.938 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.631 14.009 6.048 1.00 0.00 C ATOM 1159 C ARG A 75 -12.306 13.576 4.617 1.00 0.00 C ATOM 1160 O ARG A 75 -12.787 14.149 3.658 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.552 14.973 6.543 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.405 16.134 5.559 1.00 0.00 C ATOM 1163 CD ARG A 75 -10.127 15.951 4.737 1.00 0.00 C ATOM 1164 NE ARG A 75 -8.940 16.132 5.619 1.00 0.00 N ATOM 1165 CZ ARG A 75 -7.740 15.948 5.144 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -7.578 15.603 3.896 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -6.699 16.110 5.916 1.00 0.00 N ATOM 0 H ARG A 75 -11.857 12.721 7.558 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.604 14.501 6.063 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.815 15.352 7.530 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.602 14.449 6.646 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -12.271 16.176 4.899 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.370 17.080 6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -10.111 14.959 4.286 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -10.100 16.673 3.921 1.00 0.00 H new ATOM 0 HE ARG A 75 -9.066 16.400 6.595 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.390 15.477 3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.639 15.459 3.524 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -6.825 16.381 6.891 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -5.760 15.966 5.544 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.498 12.568 4.466 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.145 12.099 3.100 1.00 0.00 C ATOM 1183 C ASP A 76 -12.250 11.177 2.610 1.00 0.00 C ATOM 1184 O ASP A 76 -12.616 11.173 1.449 1.00 0.00 O ATOM 1185 CB ASP A 76 -9.817 11.340 3.143 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.658 12.338 3.144 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -8.397 12.913 2.101 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -8.052 12.512 4.189 1.00 0.00 O ATOM 0 H ASP A 76 -11.066 12.048 5.230 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.041 12.949 2.426 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.773 10.714 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -9.738 10.676 2.283 1.00 0.00 H new ATOM 1193 N LEU A 77 -12.810 10.415 3.501 1.00 0.00 N ATOM 1194 CA LEU A 77 -13.904 9.517 3.113 1.00 0.00 C ATOM 1195 C LEU A 77 -15.130 10.375 2.892 1.00 0.00 C ATOM 1196 O LEU A 77 -15.935 10.118 2.027 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.161 8.527 4.239 1.00 0.00 C ATOM 1198 CG LEU A 77 -15.441 7.747 3.950 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -15.207 6.267 4.241 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.560 8.278 4.846 1.00 0.00 C ATOM 0 H LEU A 77 -12.549 10.382 4.486 1.00 0.00 H new ATOM 0 HA LEU A 77 -13.658 8.961 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.319 7.842 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.251 9.055 5.188 1.00 0.00 H new ATOM 0 HG LEU A 77 -15.722 7.868 2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -16.119 5.707 4.036 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.402 5.894 3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -14.932 6.141 5.288 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.479 7.726 4.646 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.280 8.151 5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.720 9.336 4.640 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.258 11.421 3.652 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.420 12.314 3.461 1.00 0.00 C ATOM 1214 C GLN A 78 -16.189 13.039 2.153 1.00 0.00 C ATOM 1215 O GLN A 78 -17.110 13.368 1.417 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.521 13.312 4.621 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.597 14.364 4.322 1.00 0.00 C ATOM 1218 CD GLN A 78 -18.919 13.670 3.985 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.568 13.118 4.852 1.00 0.00 O ATOM 1220 NE2 GLN A 78 -19.349 13.676 2.753 1.00 0.00 N ATOM 0 H GLN A 78 -14.611 11.693 4.392 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.354 11.752 3.438 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.764 12.785 5.544 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.558 13.799 4.776 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.728 15.019 5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.283 14.993 3.489 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -18.805 14.139 2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.229 13.218 2.518 1.00 0.00 H new ATOM 1229 N ALA A 79 -14.947 13.248 1.841 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.620 13.906 0.568 1.00 0.00 C ATOM 1231 C ALA A 79 -14.892 12.911 -0.544 1.00 0.00 C ATOM 1232 O ALA A 79 -15.102 13.279 -1.679 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.146 14.316 0.556 1.00 0.00 C ATOM 0 H ALA A 79 -14.147 12.989 2.418 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.223 14.804 0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.911 14.803 -0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -12.954 15.007 1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.521 13.431 0.673 1.00 0.00 H new ATOM 1239 N HIS A 80 -14.921 11.639 -0.227 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.203 10.646 -1.298 1.00 0.00 C ATOM 1241 C HIS A 80 -16.694 10.716 -1.633 1.00 0.00 C ATOM 1242 O HIS A 80 -17.097 10.649 -2.776 1.00 0.00 O ATOM 1243 CB HIS A 80 -14.822 9.240 -0.831 1.00 0.00 C ATOM 1244 CG HIS A 80 -15.830 8.248 -1.328 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -16.028 8.007 -2.675 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -16.698 7.422 -0.665 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -16.986 7.068 -2.782 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -17.430 6.676 -1.585 1.00 0.00 N ATOM 0 H HIS A 80 -14.765 11.256 0.706 1.00 0.00 H new ATOM 0 HA HIS A 80 -14.613 10.873 -2.186 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -13.830 8.981 -1.201 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -14.774 9.209 0.258 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -15.537 8.459 -3.447 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -16.799 7.359 0.408 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -17.351 6.679 -3.721 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.507 10.866 -0.628 1.00 0.00 N ATOM 1257 CA ILE A 81 -18.984 10.962 -0.844 1.00 0.00 C ATOM 1258 C ILE A 81 -19.298 12.114 -1.773 1.00 0.00 C ATOM 1259 O ILE A 81 -19.909 11.953 -2.811 1.00 0.00 O ATOM 1260 CB ILE A 81 -19.680 11.266 0.488 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.166 10.320 1.563 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.206 11.165 0.357 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.432 8.856 1.192 1.00 0.00 C ATOM 0 H ILE A 81 -17.212 10.927 0.347 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.328 10.017 -1.265 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.446 12.291 0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.096 10.473 1.703 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.648 10.550 2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.669 11.386 1.319 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.555 11.881 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.479 10.156 0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -19.053 8.206 1.981 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -20.504 8.699 1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.928 8.621 0.254 1.00 0.00 H new ATOM 1275 N ASN A 82 -18.919 13.283 -1.380 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.234 14.464 -2.215 1.00 0.00 C ATOM 1277 C ASN A 82 -18.452 14.392 -3.511 1.00 0.00 C ATOM 1278 O ASN A 82 -18.796 15.033 -4.484 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.882 15.751 -1.474 1.00 0.00 C ATOM 1280 CG ASN A 82 -17.517 15.617 -0.812 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -16.579 15.143 -1.420 1.00 0.00 O ATOM 1282 ND2 ASN A 82 -17.366 16.028 0.419 1.00 0.00 N ATOM 0 H ASN A 82 -18.406 13.476 -0.520 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.302 14.466 -2.431 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -18.877 16.590 -2.169 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -19.640 15.965 -0.721 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -16.456 15.952 0.874 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -18.158 16.425 0.925 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.398 13.628 -3.543 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.616 13.556 -4.802 1.00 0.00 C ATOM 1291 C HIS A 83 -17.178 12.485 -5.743 1.00 0.00 C ATOM 1292 O HIS A 83 -16.797 12.433 -6.896 1.00 0.00 O ATOM 1293 CB HIS A 83 -15.150 13.243 -4.511 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.485 14.453 -3.913 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -14.984 15.667 -3.508 1.00 0.00 N flip ATOM 1296 CD2 HIS A 83 -13.121 14.502 -3.665 1.00 0.00 C flip ATOM 1297 CE1 HIS A 83 -13.948 16.453 -3.018 1.00 0.00 C flip ATOM 1298 NE2 HIS A 83 -12.848 15.709 -3.134 1.00 0.00 N flip ATOM 0 H HIS A 83 -17.051 13.062 -2.769 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.691 14.530 -5.286 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.077 12.399 -3.825 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.640 12.952 -5.430 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -15.963 15.948 -3.559 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -12.408 13.715 -3.862 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -14.019 17.457 -2.625 1.00 0.00 H new ATOM 1307 N ARG A 84 -18.044 11.610 -5.270 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.568 10.531 -6.166 1.00 0.00 C ATOM 1309 C ARG A 84 -20.095 10.519 -6.229 1.00 0.00 C ATOM 1310 O ARG A 84 -20.667 10.331 -7.285 1.00 0.00 O ATOM 1311 CB ARG A 84 -18.072 9.181 -5.649 1.00 0.00 C ATOM 1312 CG ARG A 84 -16.546 9.216 -5.512 1.00 0.00 C ATOM 1313 CD ARG A 84 -15.892 9.369 -6.891 1.00 0.00 C ATOM 1314 NE ARG A 84 -14.669 8.520 -6.954 1.00 0.00 N ATOM 1315 CZ ARG A 84 -13.556 8.940 -6.418 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -13.511 10.103 -5.829 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -12.485 8.194 -6.471 1.00 0.00 N ATOM 0 H ARG A 84 -18.403 11.599 -4.315 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.202 10.723 -7.175 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -18.529 8.958 -4.685 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -18.368 8.386 -6.334 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -16.251 10.044 -4.868 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.196 8.301 -5.035 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -16.593 9.076 -7.673 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.633 10.413 -7.070 1.00 0.00 H new ATOM 0 HE ARG A 84 -14.702 7.611 -7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -14.347 10.686 -5.787 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -12.640 10.429 -5.411 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -12.519 7.284 -6.931 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -11.614 8.521 -6.052 1.00 0.00 H new ATOM 1331 N HIS A 85 -20.763 10.710 -5.129 1.00 0.00 N ATOM 1332 CA HIS A 85 -22.252 10.697 -5.157 1.00 0.00 C ATOM 1333 C HIS A 85 -22.748 12.131 -5.236 1.00 0.00 C ATOM 1334 O HIS A 85 -23.600 12.463 -6.035 1.00 0.00 O ATOM 1335 CB HIS A 85 -22.785 10.034 -3.887 1.00 0.00 C ATOM 1336 CG HIS A 85 -21.879 8.901 -3.494 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -21.282 8.583 -2.303 1.00 0.00 N flip ATOM 1338 CD2 HIS A 85 -21.487 7.917 -4.389 1.00 0.00 C flip ATOM 1339 CE1 HIS A 85 -20.528 7.420 -2.448 1.00 0.00 C flip ATOM 1340 NE2 HIS A 85 -20.687 7.060 -3.725 1.00 0.00 N flip ATOM 0 H HIS A 85 -20.345 10.874 -4.213 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.604 10.135 -6.022 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -22.843 10.764 -3.080 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -23.796 9.663 -4.055 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -21.771 7.850 -5.429 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -19.942 6.918 -1.692 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -20.255 6.237 -4.146 1.00 0.00 H new