USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 21 CYS SG : rot -101:sc= -0.931! USER MOD Set 1.2: A 25 CYS SG : rot 66:sc= 0.71 USER MOD Set 1.3: A 48 CYS SG : rot -71:sc= 1.84 USER MOD Set 1.4: A 51 CYS SG : rot 122:sc= -1.05! USER MOD Set 2.1: A 3 CYS SG : rot -134:sc= -1.17 USER MOD Set 2.2: A 8 CYS SG : rot 123:sc= 1.32 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -1.15 K(o=-6.5,f=-8.3) USER MOD Set 2.4: A 33 CYS SG : rot 169:sc= -5.51! USER MOD Single : A 6 GLN : amide:sc= -0.0641 X(o=-0.064,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 9 GLN : amide:sc= -2.18! K(o=-2.2!,f=-1) USER MOD Single : A 12 CYS SG : rot 47:sc= 0.0386 USER MOD Single : A 13 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0035) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.598 K(o=-0.6,f=0.16) USER MOD Single : A 31 GLN : amide:sc= -1.83! C(o=-1.8!,f=-7.7!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0289 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 46 TYR OH : rot 141:sc= 0.405 USER MOD Single : A 50 ASN : amide:sc= -0.137 K(o=-0.14,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.612 6.427 1.550 1.00 0.00 N ATOM 12 CA VAL A 2 -9.539 6.652 0.595 1.00 0.00 C ATOM 13 C VAL A 2 -8.227 6.457 1.338 1.00 0.00 C ATOM 14 O VAL A 2 -8.119 6.853 2.497 1.00 0.00 O ATOM 15 CB VAL A 2 -9.586 8.102 0.015 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.542 8.288 -1.098 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.995 8.453 -0.480 1.00 0.00 C ATOM 0 HA VAL A 2 -9.641 5.957 -0.239 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.336 8.792 0.821 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.598 9.306 -1.483 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.545 8.106 -0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.742 7.584 -1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.998 9.468 -0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.290 7.755 -1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.699 8.386 0.349 1.00 0.00 H new ATOM 27 N CYS A 3 -7.256 5.823 0.714 1.00 0.00 N ATOM 28 CA CYS A 3 -6.000 5.594 1.390 1.00 0.00 C ATOM 29 C CYS A 3 -4.958 6.608 0.882 1.00 0.00 C ATOM 30 O CYS A 3 -5.281 7.505 0.098 1.00 0.00 O ATOM 31 CB CYS A 3 -5.514 4.135 1.165 1.00 0.00 C ATOM 32 SG CYS A 3 -4.288 3.909 -0.157 1.00 0.00 S ATOM 0 H CYS A 3 -7.310 5.465 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.136 5.733 2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.088 3.765 2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.381 3.513 0.942 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.620 2.886 -0.887 1.00 0.00 H new ATOM 37 N ALA A 4 -3.725 6.442 1.295 1.00 0.00 N ATOM 38 CA ALA A 4 -2.663 7.302 0.850 1.00 0.00 C ATOM 39 C ALA A 4 -1.981 6.640 -0.332 1.00 0.00 C ATOM 40 O ALA A 4 -1.572 5.517 -0.229 1.00 0.00 O ATOM 41 CB ALA A 4 -1.649 7.536 1.975 1.00 0.00 C ATOM 0 H ALA A 4 -3.434 5.711 1.944 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.072 8.270 0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.853 8.189 1.617 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.149 8.003 2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.223 6.582 2.285 1.00 0.00 H new ATOM 47 N ALA A 5 -1.974 7.302 -1.472 1.00 0.00 N ATOM 48 CA ALA A 5 -1.229 6.851 -2.653 1.00 0.00 C ATOM 49 C ALA A 5 -1.320 7.908 -3.707 1.00 0.00 C ATOM 50 O ALA A 5 -2.321 8.602 -3.768 1.00 0.00 O ATOM 51 CB ALA A 5 -1.784 5.527 -3.211 1.00 0.00 C ATOM 0 H ALA A 5 -2.484 8.173 -1.616 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.193 6.679 -2.361 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.204 5.229 -4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.714 4.752 -2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.827 5.661 -3.497 1.00 0.00 H new ATOM 57 N GLN A 6 -0.244 8.080 -4.504 1.00 0.00 N ATOM 58 CA GLN A 6 -0.248 9.002 -5.666 1.00 0.00 C ATOM 59 C GLN A 6 -1.505 8.777 -6.539 1.00 0.00 C ATOM 60 O GLN A 6 -2.100 9.725 -7.056 1.00 0.00 O ATOM 61 CB GLN A 6 1.007 8.712 -6.526 1.00 0.00 C ATOM 62 CG GLN A 6 1.198 9.651 -7.705 1.00 0.00 C ATOM 63 CD GLN A 6 2.275 9.192 -8.680 1.00 0.00 C ATOM 64 OE1 GLN A 6 1.997 8.459 -9.622 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.489 9.635 -8.481 1.00 0.00 N ATOM 0 H GLN A 6 0.641 7.593 -4.366 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.248 10.030 -5.304 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.889 8.767 -5.888 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.947 7.690 -6.899 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.253 9.747 -8.239 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.456 10.642 -7.332 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.686 10.244 -7.687 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.239 9.372 -9.120 1.00 0.00 H new ATOM 74 N ASN A 7 -1.863 7.532 -6.682 1.00 0.00 N ATOM 75 CA ASN A 7 -3.050 7.140 -7.418 1.00 0.00 C ATOM 76 C ASN A 7 -3.766 6.039 -6.684 1.00 0.00 C ATOM 77 O ASN A 7 -3.360 4.883 -6.741 1.00 0.00 O ATOM 78 CB ASN A 7 -2.685 6.685 -8.844 1.00 0.00 C ATOM 79 CG ASN A 7 -3.897 6.260 -9.678 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.003 6.738 -9.480 1.00 0.00 O ATOM 81 ND2 ASN A 7 -3.676 5.373 -10.637 1.00 0.00 N ATOM 0 H ASN A 7 -1.340 6.748 -6.291 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.711 8.003 -7.497 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.169 7.498 -9.355 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.985 5.851 -8.783 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.443 5.069 -11.237 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.739 4.994 -10.775 1.00 0.00 H new ATOM 88 N CYS A 8 -4.810 6.367 -5.963 1.00 0.00 N ATOM 89 CA CYS A 8 -5.512 5.327 -5.268 1.00 0.00 C ATOM 90 C CYS A 8 -6.756 4.899 -6.017 1.00 0.00 C ATOM 91 O CYS A 8 -7.714 5.652 -6.147 1.00 0.00 O ATOM 92 CB CYS A 8 -5.842 5.647 -3.810 1.00 0.00 C ATOM 93 SG CYS A 8 -6.667 4.257 -2.960 1.00 0.00 S ATOM 0 H CYS A 8 -5.179 7.311 -5.846 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.811 4.493 -5.235 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.924 5.900 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.485 6.526 -3.771 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.979 3.921 -1.909 1.00 0.00 H new ATOM 98 N GLN A 9 -6.718 3.666 -6.486 1.00 0.00 N ATOM 99 CA GLN A 9 -7.805 3.016 -7.227 1.00 0.00 C ATOM 100 C GLN A 9 -9.010 2.735 -6.321 1.00 0.00 C ATOM 101 O GLN A 9 -10.079 2.381 -6.795 1.00 0.00 O ATOM 102 CB GLN A 9 -7.268 1.685 -7.764 1.00 0.00 C ATOM 103 CG GLN A 9 -6.042 1.824 -8.656 1.00 0.00 C ATOM 104 CD GLN A 9 -5.515 0.495 -9.149 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.265 -0.455 -9.328 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.234 0.424 -9.372 1.00 0.00 N ATOM 0 H GLN A 9 -5.906 3.061 -6.362 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.135 3.673 -8.032 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.020 1.039 -6.922 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.058 1.187 -8.326 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.292 2.450 -9.513 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.255 2.339 -8.105 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.642 1.239 -9.210 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.822 -0.447 -9.708 1.00 0.00 H new ATOM 115 N ARG A 10 -8.803 2.906 -4.998 1.00 0.00 N ATOM 116 CA ARG A 10 -9.794 2.541 -3.956 1.00 0.00 C ATOM 117 C ARG A 10 -10.387 1.122 -4.166 1.00 0.00 C ATOM 118 O ARG A 10 -11.600 0.962 -4.247 1.00 0.00 O ATOM 119 CB ARG A 10 -10.930 3.567 -3.833 1.00 0.00 C ATOM 120 CG ARG A 10 -10.502 4.971 -3.428 1.00 0.00 C ATOM 121 CD ARG A 10 -11.710 5.878 -3.266 1.00 0.00 C ATOM 122 NE ARG A 10 -12.585 5.450 -2.148 1.00 0.00 N ATOM 123 CZ ARG A 10 -13.920 5.621 -2.108 1.00 0.00 C ATOM 124 NH1 ARG A 10 -14.558 6.200 -3.122 1.00 0.00 N ATOM 125 NH2 ARG A 10 -14.612 5.221 -1.034 1.00 0.00 N ATOM 0 H ARG A 10 -7.943 3.302 -4.619 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.234 2.541 -3.021 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.449 3.626 -4.790 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.650 3.200 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.944 4.930 -2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.831 5.383 -4.182 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.374 6.900 -3.092 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.284 5.885 -4.193 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.143 4.992 -1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.036 6.518 -3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.570 6.325 -3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.128 4.788 -0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.623 5.350 -1.002 1.00 0.00 H new ATOM 139 N PRO A 11 -9.531 0.061 -4.272 1.00 0.00 N ATOM 140 CA PRO A 11 -10.025 -1.287 -4.461 1.00 0.00 C ATOM 141 C PRO A 11 -10.643 -1.811 -3.182 1.00 0.00 C ATOM 142 O PRO A 11 -10.024 -1.733 -2.093 1.00 0.00 O ATOM 143 CB PRO A 11 -8.755 -2.096 -4.812 1.00 0.00 C ATOM 144 CG PRO A 11 -7.714 -1.076 -5.084 1.00 0.00 C ATOM 145 CD PRO A 11 -8.080 0.092 -4.236 1.00 0.00 C ATOM 0 HA PRO A 11 -10.798 -1.350 -5.227 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.463 -2.749 -3.989 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.920 -2.733 -5.681 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.721 -1.450 -4.832 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.694 -0.805 -6.140 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.697 -0.007 -3.220 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.684 1.025 -4.637 1.00 0.00 H new ATOM 153 N CYS A 12 -11.823 -2.356 -3.303 1.00 0.00 N ATOM 154 CA CYS A 12 -12.538 -2.885 -2.187 1.00 0.00 C ATOM 155 C CYS A 12 -12.634 -4.393 -2.287 1.00 0.00 C ATOM 156 O CYS A 12 -13.345 -4.930 -3.140 1.00 0.00 O ATOM 157 CB CYS A 12 -13.930 -2.247 -2.092 1.00 0.00 C ATOM 158 SG CYS A 12 -13.901 -0.451 -1.877 1.00 0.00 S ATOM 0 H CYS A 12 -12.316 -2.443 -4.192 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.993 -2.642 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -14.491 -2.486 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.468 -2.694 -1.256 1.00 0.00 H new ATOM 0 HG CYS A 12 -13.070 0.074 -2.727 1.00 0.00 H new ATOM 164 N LYS A 13 -11.860 -5.057 -1.481 1.00 0.00 N ATOM 165 CA LYS A 13 -11.847 -6.492 -1.384 1.00 0.00 C ATOM 166 C LYS A 13 -11.620 -6.861 0.056 1.00 0.00 C ATOM 167 O LYS A 13 -10.912 -6.164 0.756 1.00 0.00 O ATOM 168 CB LYS A 13 -10.741 -7.114 -2.265 1.00 0.00 C ATOM 169 CG LYS A 13 -10.932 -6.934 -3.761 1.00 0.00 C ATOM 170 CD LYS A 13 -9.831 -7.638 -4.535 1.00 0.00 C ATOM 171 CE LYS A 13 -10.095 -7.626 -6.038 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.147 -6.254 -6.615 1.00 0.00 N ATOM 0 H LYS A 13 -11.198 -4.603 -0.852 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.801 -6.881 -1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.783 -6.677 -1.981 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.682 -8.180 -2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.903 -7.331 -4.058 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.933 -5.872 -4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.876 -7.153 -4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.746 -8.668 -4.190 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.314 -8.195 -6.542 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.039 -8.133 -6.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.312 -6.315 -7.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.921 -5.720 -6.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.245 -5.768 -6.438 1.00 0.00 H new ATOM 186 N ASP A 14 -12.257 -7.905 0.505 1.00 0.00 N ATOM 187 CA ASP A 14 -12.034 -8.387 1.857 1.00 0.00 C ATOM 188 C ASP A 14 -10.658 -8.953 1.973 1.00 0.00 C ATOM 189 O ASP A 14 -9.881 -8.542 2.819 1.00 0.00 O ATOM 190 CB ASP A 14 -13.089 -9.403 2.275 1.00 0.00 C ATOM 191 CG ASP A 14 -14.435 -8.761 2.492 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.709 -8.301 3.614 1.00 0.00 O ATOM 193 OD2 ASP A 14 -15.230 -8.680 1.527 1.00 0.00 O ATOM 0 H ASP A 14 -12.934 -8.443 -0.035 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.124 -7.543 2.541 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -13.174 -10.174 1.509 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.772 -9.899 3.192 1.00 0.00 H new ATOM 198 N LYS A 15 -10.334 -9.882 1.115 1.00 0.00 N ATOM 199 CA LYS A 15 -9.016 -10.422 1.101 1.00 0.00 C ATOM 200 C LYS A 15 -8.095 -9.560 0.263 1.00 0.00 C ATOM 201 O LYS A 15 -8.102 -9.645 -0.963 1.00 0.00 O ATOM 202 CB LYS A 15 -9.016 -11.847 0.575 1.00 0.00 C ATOM 203 CG LYS A 15 -9.769 -12.849 1.439 1.00 0.00 C ATOM 204 CD LYS A 15 -9.702 -14.229 0.796 1.00 0.00 C ATOM 205 CE LYS A 15 -10.351 -15.295 1.664 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.335 -16.635 1.017 1.00 0.00 N ATOM 0 H LYS A 15 -10.969 -10.276 0.420 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.650 -10.434 2.128 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.453 -11.850 -0.424 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.984 -12.181 0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.336 -12.881 2.439 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.808 -12.539 1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.197 -14.201 -0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.660 -14.494 0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.830 -15.349 2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.381 -15.009 1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.788 -17.329 1.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.854 -16.592 0.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.352 -16.921 0.836 1.00 0.00 H new ATOM 220 N VAL A 16 -7.371 -8.682 0.927 1.00 0.00 N ATOM 221 CA VAL A 16 -6.359 -7.852 0.310 1.00 0.00 C ATOM 222 C VAL A 16 -5.523 -7.160 1.374 1.00 0.00 C ATOM 223 O VAL A 16 -6.034 -6.403 2.200 1.00 0.00 O ATOM 224 CB VAL A 16 -6.922 -6.816 -0.722 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.948 -5.915 -0.080 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.785 -5.993 -1.331 1.00 0.00 C ATOM 0 H VAL A 16 -7.472 -8.523 1.929 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.728 -8.525 -0.270 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.415 -7.369 -1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.322 -5.206 -0.818 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.775 -6.516 0.297 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.489 -5.371 0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.195 -5.279 -2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.261 -5.456 -0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.088 -6.657 -1.842 1.00 0.00 H new ATOM 236 N ASP A 17 -4.281 -7.487 1.393 1.00 0.00 N ATOM 237 CA ASP A 17 -3.337 -6.889 2.328 1.00 0.00 C ATOM 238 C ASP A 17 -2.870 -5.498 1.907 1.00 0.00 C ATOM 239 O ASP A 17 -2.646 -5.212 0.705 1.00 0.00 O ATOM 240 CB ASP A 17 -2.158 -7.826 2.595 1.00 0.00 C ATOM 241 CG ASP A 17 -2.602 -9.120 3.248 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.649 -9.183 4.504 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.941 -10.077 2.514 1.00 0.00 O ATOM 0 H ASP A 17 -3.868 -8.178 0.766 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.877 -6.748 3.264 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.651 -8.048 1.656 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.434 -7.325 3.237 1.00 0.00 H new ATOM 248 N TRP A 18 -2.745 -4.638 2.895 1.00 0.00 N ATOM 249 CA TRP A 18 -2.351 -3.239 2.758 1.00 0.00 C ATOM 250 C TRP A 18 -0.940 -3.084 3.291 1.00 0.00 C ATOM 251 O TRP A 18 -0.478 -3.929 4.045 1.00 0.00 O ATOM 252 CB TRP A 18 -3.297 -2.355 3.582 1.00 0.00 C ATOM 253 CG TRP A 18 -4.760 -2.385 3.167 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.540 -3.483 2.956 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.619 -1.252 2.985 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.811 -3.110 2.606 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.894 -1.742 2.629 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.427 0.123 3.072 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.968 -0.902 2.374 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.493 0.963 2.823 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.747 0.451 2.476 1.00 0.00 C ATOM 0 H TRP A 18 -2.922 -4.901 3.864 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.398 -2.940 1.711 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.229 -2.658 4.627 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.944 -1.325 3.525 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.203 -4.505 3.051 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.571 -3.746 2.367 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.459 0.527 3.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.938 -1.295 2.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.357 2.032 2.897 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.561 1.134 2.284 1.00 0.00 H new ATOM 272 N VAL A 19 -0.249 -2.023 2.915 1.00 0.00 N ATOM 273 CA VAL A 19 1.123 -1.787 3.372 1.00 0.00 C ATOM 274 C VAL A 19 1.237 -0.416 4.040 1.00 0.00 C ATOM 275 O VAL A 19 0.626 0.549 3.588 1.00 0.00 O ATOM 276 CB VAL A 19 2.167 -1.890 2.208 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.254 -3.307 1.690 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.830 -0.932 1.063 1.00 0.00 C ATOM 0 H VAL A 19 -0.612 -1.303 2.291 1.00 0.00 H new ATOM 0 HA VAL A 19 1.352 -2.570 4.095 1.00 0.00 H new ATOM 0 HB VAL A 19 3.136 -1.602 2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.985 -3.355 0.883 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.561 -3.971 2.498 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.279 -3.618 1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.576 -1.031 0.274 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.845 -1.174 0.664 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.829 0.093 1.434 1.00 0.00 H new ATOM 288 N GLN A 20 1.956 -0.357 5.125 1.00 0.00 N ATOM 289 CA GLN A 20 2.193 0.893 5.844 1.00 0.00 C ATOM 290 C GLN A 20 3.642 1.343 5.598 1.00 0.00 C ATOM 291 O GLN A 20 4.546 0.516 5.549 1.00 0.00 O ATOM 292 CB GLN A 20 1.920 0.703 7.357 1.00 0.00 C ATOM 293 CG GLN A 20 2.024 1.986 8.179 1.00 0.00 C ATOM 294 CD GLN A 20 1.729 1.797 9.668 1.00 0.00 C ATOM 295 OE1 GLN A 20 0.952 0.930 10.072 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.338 2.616 10.487 1.00 0.00 N ATOM 0 H GLN A 20 2.402 -1.170 5.549 1.00 0.00 H new ATOM 0 HA GLN A 20 1.514 1.663 5.479 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.922 0.283 7.485 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.626 -0.027 7.753 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.028 2.396 8.067 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.331 2.723 7.773 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.975 3.323 10.121 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.175 2.547 11.492 1.00 0.00 H new ATOM 305 N CYS A 21 3.870 2.641 5.385 1.00 0.00 N ATOM 306 CA CYS A 21 5.242 3.109 5.145 1.00 0.00 C ATOM 307 C CYS A 21 5.954 3.496 6.450 1.00 0.00 C ATOM 308 O CYS A 21 5.619 4.504 7.092 1.00 0.00 O ATOM 309 CB CYS A 21 5.302 4.280 4.118 1.00 0.00 C ATOM 310 SG CYS A 21 4.491 5.797 4.590 1.00 0.00 S ATOM 0 H CYS A 21 3.153 3.366 5.373 1.00 0.00 H new ATOM 0 HA CYS A 21 5.775 2.264 4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.350 4.502 3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.862 3.935 3.182 1.00 0.00 H new ATOM 0 HG CYS A 21 3.339 5.878 3.992 1.00 0.00 H new ATOM 315 N ASP A 22 6.981 2.737 6.791 1.00 0.00 N ATOM 316 CA ASP A 22 7.761 2.916 8.040 1.00 0.00 C ATOM 317 C ASP A 22 8.862 3.952 7.842 1.00 0.00 C ATOM 318 O ASP A 22 9.867 3.947 8.537 1.00 0.00 O ATOM 319 CB ASP A 22 8.382 1.586 8.491 1.00 0.00 C ATOM 320 CG ASP A 22 7.371 0.525 8.904 1.00 0.00 C ATOM 321 OD1 ASP A 22 6.891 -0.216 8.038 1.00 0.00 O ATOM 322 OD2 ASP A 22 7.086 0.389 10.122 1.00 0.00 O ATOM 0 H ASP A 22 7.314 1.965 6.213 1.00 0.00 H new ATOM 0 HA ASP A 22 7.077 3.266 8.813 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.993 1.191 7.679 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.051 1.778 9.330 1.00 0.00 H new ATOM 327 N GLY A 23 8.633 4.876 6.930 1.00 0.00 N ATOM 328 CA GLY A 23 9.609 5.891 6.670 1.00 0.00 C ATOM 329 C GLY A 23 9.296 7.170 7.436 1.00 0.00 C ATOM 330 O GLY A 23 10.181 8.008 7.632 1.00 0.00 O ATOM 0 H GLY A 23 7.785 4.937 6.366 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.598 5.529 6.952 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.640 6.103 5.601 1.00 0.00 H new ATOM 334 N GLY A 24 8.030 7.321 7.871 1.00 0.00 N ATOM 335 CA GLY A 24 7.660 8.518 8.616 1.00 0.00 C ATOM 336 C GLY A 24 6.193 8.959 8.469 1.00 0.00 C ATOM 337 O GLY A 24 5.732 9.776 9.256 1.00 0.00 O ATOM 0 H GLY A 24 7.277 6.650 7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.866 8.346 9.672 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.302 9.338 8.295 1.00 0.00 H new ATOM 341 N CYS A 25 5.458 8.434 7.475 1.00 0.00 N ATOM 342 CA CYS A 25 4.047 8.894 7.303 1.00 0.00 C ATOM 343 C CYS A 25 3.095 8.023 8.123 1.00 0.00 C ATOM 344 O CYS A 25 2.043 8.483 8.564 1.00 0.00 O ATOM 345 CB CYS A 25 3.603 8.832 5.841 1.00 0.00 C ATOM 346 SG CYS A 25 4.810 9.449 4.662 1.00 0.00 S ATOM 0 H CYS A 25 5.780 7.732 6.808 1.00 0.00 H new ATOM 0 HA CYS A 25 4.012 9.928 7.646 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.367 7.798 5.591 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.682 9.405 5.731 1.00 0.00 H new ATOM 0 HG CYS A 25 5.849 8.668 4.656 1.00 0.00 H new ATOM 351 N ASP A 26 3.492 6.744 8.308 1.00 0.00 N ATOM 352 CA ASP A 26 2.687 5.733 9.033 1.00 0.00 C ATOM 353 C ASP A 26 1.316 5.503 8.390 1.00 0.00 C ATOM 354 O ASP A 26 0.420 4.948 9.011 1.00 0.00 O ATOM 355 CB ASP A 26 2.535 6.104 10.521 1.00 0.00 C ATOM 356 CG ASP A 26 3.837 6.039 11.298 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.727 6.892 11.084 1.00 0.00 O ATOM 358 OD2 ASP A 26 3.972 5.152 12.154 1.00 0.00 O ATOM 0 H ASP A 26 4.380 6.383 7.959 1.00 0.00 H new ATOM 0 HA ASP A 26 3.235 4.793 8.964 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.127 7.112 10.596 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.812 5.432 10.983 1.00 0.00 H new ATOM 363 N GLU A 27 1.180 5.877 7.130 1.00 0.00 N ATOM 364 CA GLU A 27 -0.087 5.728 6.448 1.00 0.00 C ATOM 365 C GLU A 27 -0.207 4.377 5.763 1.00 0.00 C ATOM 366 O GLU A 27 0.788 3.667 5.592 1.00 0.00 O ATOM 367 CB GLU A 27 -0.355 6.887 5.477 1.00 0.00 C ATOM 368 CG GLU A 27 -0.452 8.225 6.186 1.00 0.00 C ATOM 369 CD GLU A 27 -0.944 9.344 5.303 1.00 0.00 C ATOM 370 OE1 GLU A 27 -0.154 9.887 4.518 1.00 0.00 O ATOM 371 OE2 GLU A 27 -2.158 9.703 5.421 1.00 0.00 O ATOM 0 H GLU A 27 1.926 6.282 6.565 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.864 5.767 7.212 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.443 6.929 4.736 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.282 6.697 4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.122 8.126 7.040 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.529 8.489 6.580 1.00 0.00 H new ATOM 378 N TRP A 28 -1.419 4.042 5.382 1.00 0.00 N ATOM 379 CA TRP A 28 -1.734 2.766 4.754 1.00 0.00 C ATOM 380 C TRP A 28 -2.000 2.934 3.266 1.00 0.00 C ATOM 381 O TRP A 28 -2.817 3.765 2.853 1.00 0.00 O ATOM 382 CB TRP A 28 -2.910 2.091 5.449 1.00 0.00 C ATOM 383 CG TRP A 28 -2.589 1.646 6.846 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.604 2.398 7.988 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.208 0.327 7.243 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.233 1.632 9.058 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.993 0.351 8.631 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.019 -0.868 6.553 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.609 -0.787 9.346 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.640 -1.992 7.254 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.434 -1.944 8.640 1.00 0.00 C ATOM 0 H TRP A 28 -2.228 4.652 5.498 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.864 2.119 4.863 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.753 2.782 5.478 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.225 1.228 4.862 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.870 3.444 8.037 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.148 1.961 10.020 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.167 -0.913 5.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.457 -0.753 10.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.499 -2.925 6.728 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.131 -2.840 9.161 1.00 0.00 H new ATOM 402 N PHE A 29 -1.295 2.147 2.484 1.00 0.00 N ATOM 403 CA PHE A 29 -1.348 2.195 1.045 1.00 0.00 C ATOM 404 C PHE A 29 -1.844 0.839 0.532 1.00 0.00 C ATOM 405 O PHE A 29 -1.697 -0.185 1.214 1.00 0.00 O ATOM 406 CB PHE A 29 0.091 2.437 0.490 1.00 0.00 C ATOM 407 CG PHE A 29 0.820 3.625 1.094 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.293 3.577 2.384 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.034 4.780 0.370 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.939 4.644 2.942 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.691 5.860 0.930 1.00 0.00 C ATOM 412 CZ PHE A 29 2.137 5.786 2.224 1.00 0.00 C ATOM 0 H PHE A 29 -0.654 1.439 2.843 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.014 2.995 0.722 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.686 1.540 0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.029 2.578 -0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.151 2.679 2.967 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.683 4.841 -0.650 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.295 4.582 3.960 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.852 6.757 0.351 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.643 6.628 2.673 1.00 0.00 H new ATOM 422 N HIS A 30 -2.424 0.819 -0.659 1.00 0.00 N ATOM 423 CA HIS A 30 -2.828 -0.448 -1.292 1.00 0.00 C ATOM 424 C HIS A 30 -1.698 -0.911 -2.154 1.00 0.00 C ATOM 425 O HIS A 30 -1.097 -0.101 -2.836 1.00 0.00 O ATOM 426 CB HIS A 30 -4.069 -0.306 -2.203 1.00 0.00 C ATOM 427 CG HIS A 30 -5.388 -0.110 -1.557 1.00 0.00 C ATOM 428 ND1 HIS A 30 -5.977 1.126 -1.446 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.291 -1.010 -1.083 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.194 0.975 -0.926 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.400 -0.310 -0.705 1.00 0.00 N ATOM 0 H HIS A 30 -2.628 1.653 -1.210 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.075 -1.146 -0.492 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.897 0.537 -2.873 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.131 -1.199 -2.824 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.156 -2.080 -1.018 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.895 1.771 -0.720 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.251 -0.715 -0.315 1.00 0.00 H new ATOM 439 N GLN A 31 -1.421 -2.195 -2.144 1.00 0.00 N ATOM 440 CA GLN A 31 -0.348 -2.739 -2.972 1.00 0.00 C ATOM 441 C GLN A 31 -0.519 -2.384 -4.448 1.00 0.00 C ATOM 442 O GLN A 31 0.361 -1.825 -5.042 1.00 0.00 O ATOM 443 CB GLN A 31 -0.158 -4.235 -2.746 1.00 0.00 C ATOM 444 CG GLN A 31 0.432 -4.562 -1.385 1.00 0.00 C ATOM 445 CD GLN A 31 0.589 -6.041 -1.147 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.588 -6.622 -1.487 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.374 -6.638 -0.523 1.00 0.00 N ATOM 0 H GLN A 31 -1.915 -2.885 -1.579 1.00 0.00 H new ATOM 0 HA GLN A 31 0.576 -2.258 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.120 -4.737 -2.848 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.494 -4.634 -3.523 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.405 -4.080 -1.293 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.207 -4.141 -0.608 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.206 -6.115 -0.250 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.301 -7.632 -0.304 1.00 0.00 H new ATOM 456 N VAL A 32 -1.676 -2.653 -4.996 1.00 0.00 N ATOM 457 CA VAL A 32 -1.930 -2.352 -6.407 1.00 0.00 C ATOM 458 C VAL A 32 -1.934 -0.811 -6.692 1.00 0.00 C ATOM 459 O VAL A 32 -1.442 -0.346 -7.713 1.00 0.00 O ATOM 460 CB VAL A 32 -3.275 -2.972 -6.871 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.402 -2.412 -6.058 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.505 -2.699 -8.330 1.00 0.00 C ATOM 0 H VAL A 32 -2.461 -3.077 -4.502 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.112 -2.797 -6.974 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.231 -4.051 -6.724 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.343 -2.852 -6.389 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.243 -2.646 -5.005 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.441 -1.330 -6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.453 -3.141 -8.638 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.535 -1.623 -8.498 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.694 -3.135 -8.914 1.00 0.00 H new ATOM 472 N CYS A 33 -2.476 -0.046 -5.754 1.00 0.00 N ATOM 473 CA CYS A 33 -2.633 1.386 -5.959 1.00 0.00 C ATOM 474 C CYS A 33 -1.279 2.112 -5.848 1.00 0.00 C ATOM 475 O CYS A 33 -1.092 3.168 -6.429 1.00 0.00 O ATOM 476 CB CYS A 33 -3.744 2.004 -5.035 1.00 0.00 C ATOM 477 SG CYS A 33 -3.270 2.446 -3.358 1.00 0.00 S ATOM 0 H CYS A 33 -2.811 -0.389 -4.854 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.989 1.538 -6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.130 2.899 -5.523 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.568 1.293 -4.976 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.215 3.152 -2.812 1.00 0.00 H new ATOM 482 N VAL A 34 -0.336 1.532 -5.124 1.00 0.00 N ATOM 483 CA VAL A 34 0.948 2.134 -5.001 1.00 0.00 C ATOM 484 C VAL A 34 2.039 1.268 -5.708 1.00 0.00 C ATOM 485 O VAL A 34 3.240 1.504 -5.566 1.00 0.00 O ATOM 486 CB VAL A 34 1.271 2.370 -3.510 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.848 1.184 -2.800 1.00 0.00 C ATOM 488 CG2 VAL A 34 2.025 3.630 -3.318 1.00 0.00 C ATOM 0 H VAL A 34 -0.450 0.651 -4.622 1.00 0.00 H new ATOM 0 HA VAL A 34 0.941 3.102 -5.502 1.00 0.00 H new ATOM 0 HB VAL A 34 0.314 2.501 -3.004 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.043 1.442 -1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.141 0.355 -2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.781 0.890 -3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.238 3.769 -2.258 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.962 3.582 -3.873 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.431 4.468 -3.682 1.00 0.00 H new ATOM 498 N GLY A 35 1.587 0.305 -6.517 1.00 0.00 N ATOM 499 CA GLY A 35 2.509 -0.567 -7.298 1.00 0.00 C ATOM 500 C GLY A 35 3.456 -1.499 -6.488 1.00 0.00 C ATOM 501 O GLY A 35 4.620 -1.691 -6.870 1.00 0.00 O ATOM 0 H GLY A 35 0.598 0.100 -6.657 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.907 -1.189 -7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.124 0.072 -7.932 1.00 0.00 H new ATOM 505 N VAL A 36 2.974 -2.064 -5.407 1.00 0.00 N ATOM 506 CA VAL A 36 3.701 -3.057 -4.617 1.00 0.00 C ATOM 507 C VAL A 36 3.258 -4.460 -5.066 1.00 0.00 C ATOM 508 O VAL A 36 2.098 -4.650 -5.468 1.00 0.00 O ATOM 509 CB VAL A 36 3.332 -2.907 -3.113 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.976 -3.972 -2.248 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.690 -1.548 -2.616 1.00 0.00 C ATOM 0 H VAL A 36 2.048 -1.849 -5.036 1.00 0.00 H new ATOM 0 HA VAL A 36 4.772 -2.914 -4.758 1.00 0.00 H new ATOM 0 HB VAL A 36 2.253 -3.042 -3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.686 -3.821 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.646 -4.957 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.060 -3.905 -2.335 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.424 -1.464 -1.562 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.762 -1.388 -2.733 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.147 -0.796 -3.189 1.00 0.00 H new ATOM 521 N SER A 37 4.129 -5.421 -5.029 1.00 0.00 N ATOM 522 CA SER A 37 3.764 -6.781 -5.311 1.00 0.00 C ATOM 523 C SER A 37 3.548 -7.501 -3.971 1.00 0.00 C ATOM 524 O SER A 37 4.158 -7.120 -2.982 1.00 0.00 O ATOM 525 CB SER A 37 4.882 -7.443 -6.140 1.00 0.00 C ATOM 526 OG SER A 37 6.145 -7.331 -5.485 1.00 0.00 O ATOM 0 H SER A 37 5.115 -5.288 -4.803 1.00 0.00 H new ATOM 0 HA SER A 37 2.844 -6.835 -5.893 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.645 -8.495 -6.301 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.936 -6.974 -7.123 1.00 0.00 H new ATOM 0 HG SER A 37 6.836 -7.760 -6.031 1.00 0.00 H new ATOM 532 N PRO A 38 2.692 -8.526 -3.907 1.00 0.00 N ATOM 533 CA PRO A 38 2.396 -9.247 -2.647 1.00 0.00 C ATOM 534 C PRO A 38 3.656 -9.785 -1.938 1.00 0.00 C ATOM 535 O PRO A 38 3.714 -9.848 -0.717 1.00 0.00 O ATOM 536 CB PRO A 38 1.468 -10.392 -3.093 1.00 0.00 C ATOM 537 CG PRO A 38 1.649 -10.464 -4.569 1.00 0.00 C ATOM 538 CD PRO A 38 1.923 -9.066 -5.024 1.00 0.00 C ATOM 0 HA PRO A 38 1.945 -8.587 -1.906 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.739 -11.333 -2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.430 -10.187 -2.830 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.475 -11.127 -4.828 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.757 -10.863 -5.052 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.488 -9.044 -5.956 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.004 -8.505 -5.195 1.00 0.00 H new ATOM 546 N GLU A 39 4.666 -10.136 -2.728 1.00 0.00 N ATOM 547 CA GLU A 39 5.926 -10.640 -2.246 1.00 0.00 C ATOM 548 C GLU A 39 6.708 -9.520 -1.533 1.00 0.00 C ATOM 549 O GLU A 39 7.426 -9.761 -0.561 1.00 0.00 O ATOM 550 CB GLU A 39 6.723 -11.119 -3.458 1.00 0.00 C ATOM 551 CG GLU A 39 6.019 -12.185 -4.293 1.00 0.00 C ATOM 552 CD GLU A 39 6.783 -12.555 -5.551 1.00 0.00 C ATOM 553 OE1 GLU A 39 6.625 -11.852 -6.596 1.00 0.00 O ATOM 554 OE2 GLU A 39 7.522 -13.552 -5.527 1.00 0.00 O ATOM 0 H GLU A 39 4.619 -10.072 -3.745 1.00 0.00 H new ATOM 0 HA GLU A 39 5.762 -11.452 -1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.943 -10.262 -4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.679 -11.515 -3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.876 -13.079 -3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.028 -11.826 -4.569 1.00 0.00 H new ATOM 561 N MET A 40 6.520 -8.303 -2.015 1.00 0.00 N ATOM 562 CA MET A 40 7.232 -7.108 -1.535 1.00 0.00 C ATOM 563 C MET A 40 6.782 -6.760 -0.130 1.00 0.00 C ATOM 564 O MET A 40 7.605 -6.454 0.723 1.00 0.00 O ATOM 565 CB MET A 40 6.918 -5.938 -2.467 1.00 0.00 C ATOM 566 CG MET A 40 7.584 -4.603 -2.174 1.00 0.00 C ATOM 567 SD MET A 40 7.090 -3.395 -3.435 1.00 0.00 S ATOM 568 CE MET A 40 7.839 -1.899 -2.854 1.00 0.00 C ATOM 0 H MET A 40 5.858 -8.103 -2.765 1.00 0.00 H new ATOM 0 HA MET A 40 8.304 -7.307 -1.525 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.191 -6.234 -3.480 1.00 0.00 H new ATOM 0 HB3 MET A 40 5.839 -5.783 -2.460 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.296 -4.250 -1.184 1.00 0.00 H new ATOM 0 HG3 MET A 40 8.668 -4.718 -2.169 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.609 -1.086 -3.542 1.00 0.00 H new ATOM 0 HE2 MET A 40 7.451 -1.658 -1.864 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.919 -2.031 -2.797 1.00 0.00 H new ATOM 578 N ALA A 41 5.464 -6.840 0.097 1.00 0.00 N ATOM 579 CA ALA A 41 4.839 -6.483 1.379 1.00 0.00 C ATOM 580 C ALA A 41 5.427 -7.243 2.567 1.00 0.00 C ATOM 581 O ALA A 41 5.594 -6.678 3.653 1.00 0.00 O ATOM 582 CB ALA A 41 3.341 -6.719 1.281 1.00 0.00 C ATOM 0 H ALA A 41 4.797 -7.156 -0.607 1.00 0.00 H new ATOM 0 HA ALA A 41 5.046 -5.429 1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.869 -6.457 2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.926 -6.100 0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.152 -7.769 1.060 1.00 0.00 H new ATOM 588 N GLU A 42 5.731 -8.509 2.368 1.00 0.00 N ATOM 589 CA GLU A 42 6.340 -9.263 3.443 1.00 0.00 C ATOM 590 C GLU A 42 7.856 -9.249 3.415 1.00 0.00 C ATOM 591 O GLU A 42 8.484 -9.033 4.444 1.00 0.00 O ATOM 592 CB GLU A 42 5.829 -10.698 3.557 1.00 0.00 C ATOM 593 CG GLU A 42 4.380 -10.822 3.989 1.00 0.00 C ATOM 594 CD GLU A 42 4.028 -12.259 4.283 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.611 -12.978 3.358 1.00 0.00 O ATOM 596 OE2 GLU A 42 4.217 -12.697 5.453 1.00 0.00 O ATOM 0 H GLU A 42 5.573 -9.024 1.502 1.00 0.00 H new ATOM 0 HA GLU A 42 6.021 -8.729 4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.950 -11.190 2.592 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.454 -11.236 4.270 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.207 -10.212 4.876 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.728 -10.437 3.205 1.00 0.00 H new ATOM 603 N ASN A 43 8.441 -9.487 2.262 1.00 0.00 N ATOM 604 CA ASN A 43 9.894 -9.612 2.169 1.00 0.00 C ATOM 605 C ASN A 43 10.693 -8.314 2.349 1.00 0.00 C ATOM 606 O ASN A 43 11.757 -8.338 2.968 1.00 0.00 O ATOM 607 CB ASN A 43 10.301 -10.300 0.857 1.00 0.00 C ATOM 608 CG ASN A 43 9.802 -11.733 0.750 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.666 -12.433 1.735 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.520 -12.172 -0.453 1.00 0.00 N ATOM 0 H ASN A 43 7.945 -9.598 1.378 1.00 0.00 H new ATOM 0 HA ASN A 43 10.160 -10.229 3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.913 -9.724 0.017 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.388 -10.294 0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.177 -13.124 -0.581 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.644 -11.562 -1.261 1.00 0.00 H new ATOM 617 N GLU A 44 10.207 -7.189 1.845 1.00 0.00 N ATOM 618 CA GLU A 44 11.038 -5.992 1.854 1.00 0.00 C ATOM 619 C GLU A 44 10.333 -4.810 2.504 1.00 0.00 C ATOM 620 O GLU A 44 9.114 -4.791 2.629 1.00 0.00 O ATOM 621 CB GLU A 44 11.497 -5.642 0.435 1.00 0.00 C ATOM 622 CG GLU A 44 12.203 -6.793 -0.277 1.00 0.00 C ATOM 623 CD GLU A 44 12.767 -6.417 -1.624 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.023 -6.397 -2.612 1.00 0.00 O ATOM 625 OE2 GLU A 44 13.996 -6.172 -1.712 1.00 0.00 O ATOM 0 H GLU A 44 9.278 -7.078 1.439 1.00 0.00 H new ATOM 0 HA GLU A 44 11.917 -6.212 2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.632 -5.337 -0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.170 -4.786 0.480 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.011 -7.159 0.356 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.500 -7.616 -0.404 1.00 0.00 H new ATOM 632 N ASP A 45 11.112 -3.822 2.913 1.00 0.00 N ATOM 633 CA ASP A 45 10.582 -2.648 3.600 1.00 0.00 C ATOM 634 C ASP A 45 9.952 -1.696 2.624 1.00 0.00 C ATOM 635 O ASP A 45 10.616 -1.151 1.744 1.00 0.00 O ATOM 636 CB ASP A 45 11.684 -1.898 4.361 1.00 0.00 C ATOM 637 CG ASP A 45 12.393 -2.730 5.402 1.00 0.00 C ATOM 638 OD1 ASP A 45 11.939 -2.780 6.562 1.00 0.00 O ATOM 639 OD2 ASP A 45 13.436 -3.327 5.078 1.00 0.00 O ATOM 0 H ASP A 45 12.123 -3.807 2.781 1.00 0.00 H new ATOM 0 HA ASP A 45 9.834 -3.008 4.306 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.418 -1.529 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.246 -1.026 4.846 1.00 0.00 H new ATOM 644 N TYR A 46 8.669 -1.514 2.756 1.00 0.00 N ATOM 645 CA TYR A 46 7.951 -0.576 1.959 1.00 0.00 C ATOM 646 C TYR A 46 8.240 0.889 2.353 1.00 0.00 C ATOM 647 O TYR A 46 7.980 1.325 3.478 1.00 0.00 O ATOM 648 CB TYR A 46 6.440 -0.868 1.979 1.00 0.00 C ATOM 649 CG TYR A 46 5.635 0.192 1.277 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.504 0.210 -0.107 1.00 0.00 C ATOM 651 CD2 TYR A 46 5.035 1.200 2.002 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.797 1.216 -0.731 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.320 2.181 1.379 1.00 0.00 C ATOM 654 CZ TYR A 46 4.217 2.193 0.029 1.00 0.00 C ATOM 655 OH TYR A 46 3.532 3.194 -0.571 1.00 0.00 O ATOM 0 H TYR A 46 8.092 -2.020 3.428 1.00 0.00 H new ATOM 0 HA TYR A 46 8.310 -0.700 0.937 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.254 -1.832 1.506 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.103 -0.949 3.013 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.960 -0.570 -0.698 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.132 1.213 3.078 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.703 1.232 -1.807 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.835 2.949 1.964 1.00 0.00 H new ATOM 0 HH TYR A 46 2.734 3.407 -0.043 1.00 0.00 H new ATOM 665 N ILE A 47 8.782 1.616 1.407 1.00 0.00 N ATOM 666 CA ILE A 47 9.003 3.039 1.538 1.00 0.00 C ATOM 667 C ILE A 47 8.073 3.718 0.521 1.00 0.00 C ATOM 668 O ILE A 47 7.924 3.211 -0.586 1.00 0.00 O ATOM 669 CB ILE A 47 10.497 3.403 1.251 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.456 2.611 2.174 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.727 4.890 1.428 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.228 2.832 3.667 1.00 0.00 C ATOM 0 H ILE A 47 9.087 1.233 0.512 1.00 0.00 H new ATOM 0 HA ILE A 47 8.790 3.374 2.553 1.00 0.00 H new ATOM 0 HB ILE A 47 10.709 3.129 0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.352 1.548 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.482 2.887 1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.772 5.123 1.224 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.090 5.442 0.736 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.484 5.176 2.451 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.944 2.239 4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.363 3.888 3.903 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.215 2.528 3.929 1.00 0.00 H new ATOM 684 N CYS A 48 7.429 4.835 0.881 1.00 0.00 N ATOM 685 CA CYS A 48 6.444 5.426 -0.023 1.00 0.00 C ATOM 686 C CYS A 48 7.091 6.559 -0.810 1.00 0.00 C ATOM 687 O CYS A 48 8.243 6.893 -0.568 1.00 0.00 O ATOM 688 CB CYS A 48 5.253 6.012 0.750 1.00 0.00 C ATOM 689 SG CYS A 48 5.558 7.651 1.468 1.00 0.00 S ATOM 0 H CYS A 48 7.567 5.331 1.761 1.00 0.00 H new ATOM 0 HA CYS A 48 6.090 4.636 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.396 6.076 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.980 5.323 1.550 1.00 0.00 H new ATOM 0 HG CYS A 48 6.393 7.542 2.458 1.00 0.00 H new ATOM 694 N ILE A 49 6.315 7.170 -1.693 1.00 0.00 N ATOM 695 CA ILE A 49 6.743 8.282 -2.518 1.00 0.00 C ATOM 696 C ILE A 49 7.272 9.494 -1.677 1.00 0.00 C ATOM 697 O ILE A 49 8.254 10.121 -2.041 1.00 0.00 O ATOM 698 CB ILE A 49 5.590 8.712 -3.473 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.034 9.848 -4.366 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.321 9.088 -2.696 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.051 10.168 -5.457 1.00 0.00 C ATOM 0 H ILE A 49 5.346 6.897 -1.857 1.00 0.00 H new ATOM 0 HA ILE A 49 7.589 7.940 -3.115 1.00 0.00 H new ATOM 0 HB ILE A 49 5.344 7.856 -4.101 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.193 10.738 -3.757 1.00 0.00 H new ATOM 0 HG13 ILE A 49 6.994 9.594 -4.815 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.539 9.382 -3.396 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.983 8.230 -2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.538 9.919 -2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.432 10.992 -6.060 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.910 9.291 -6.089 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.097 10.453 -5.015 1.00 0.00 H new ATOM 713 N ASN A 50 6.643 9.764 -0.537 1.00 0.00 N ATOM 714 CA ASN A 50 7.044 10.889 0.324 1.00 0.00 C ATOM 715 C ASN A 50 8.192 10.497 1.219 1.00 0.00 C ATOM 716 O ASN A 50 8.998 11.324 1.614 1.00 0.00 O ATOM 717 CB ASN A 50 5.870 11.397 1.167 1.00 0.00 C ATOM 718 CG ASN A 50 4.753 11.973 0.330 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.846 11.259 -0.095 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.794 13.257 0.096 1.00 0.00 N ATOM 0 H ASN A 50 5.854 9.224 -0.182 1.00 0.00 H new ATOM 0 HA ASN A 50 7.368 11.699 -0.330 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.480 10.577 1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.229 12.159 1.859 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.058 13.699 -0.455 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.562 13.818 0.465 1.00 0.00 H new ATOM 727 N CYS A 51 8.270 9.219 1.535 1.00 0.00 N ATOM 728 CA CYS A 51 9.365 8.721 2.336 1.00 0.00 C ATOM 729 C CYS A 51 10.642 8.587 1.488 1.00 0.00 C ATOM 730 O CYS A 51 11.756 8.649 1.998 1.00 0.00 O ATOM 731 CB CYS A 51 9.017 7.382 3.001 1.00 0.00 C ATOM 732 SG CYS A 51 7.864 7.451 4.409 1.00 0.00 S ATOM 0 H CYS A 51 7.592 8.512 1.250 1.00 0.00 H new ATOM 0 HA CYS A 51 9.547 9.446 3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.591 6.725 2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 51 9.943 6.919 3.341 1.00 0.00 H new ATOM 0 HG CYS A 51 6.822 6.717 4.153 1.00 0.00 H new ATOM 737 N ALA A 52 10.458 8.427 0.188 1.00 0.00 N ATOM 738 CA ALA A 52 11.579 8.251 -0.733 1.00 0.00 C ATOM 739 C ALA A 52 12.068 9.588 -1.299 1.00 0.00 C ATOM 740 CB ALA A 52 11.195 7.310 -1.862 1.00 0.00 C ATOM 0 H ALA A 52 9.541 8.415 -0.259 1.00 0.00 H new ATOM 0 HA ALA A 52 12.401 7.813 -0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.041 7.190 -2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.920 6.340 -1.449 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.348 7.725 -2.409 1.00 0.00 H new