USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 428 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 LYS NZ :NH3+ -108:sc= 0.149 (180deg=-0.521) USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 52 THR OG1 : rot -19:sc= 0.324! USER MOD Set 2.1: A 17 THR OG1 : rot 117:sc= -1.34 USER MOD Set 2.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 150:sc= 0.00177 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 125:sc= 0.495 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.52) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 170:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.27) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 38 ASN : amide:sc= -2.95! K(o=-3!,f=-1.8) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 46 TYR OH : rot 30:sc= -2.86 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -21:sc= -0.107 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.621 -1.281 4.423 1.00 0.00 N ATOM 2 CA MET A 1 15.690 -1.709 3.338 1.00 0.00 C ATOM 3 C MET A 1 14.733 -0.566 2.986 1.00 0.00 C ATOM 4 O MET A 1 14.788 0.501 3.569 1.00 0.00 O ATOM 5 CB MET A 1 14.919 -2.899 3.921 1.00 0.00 C ATOM 6 CG MET A 1 15.400 -4.198 3.267 1.00 0.00 C ATOM 7 SD MET A 1 16.777 -4.883 4.222 1.00 0.00 S ATOM 8 CE MET A 1 16.701 -6.563 3.555 1.00 0.00 C ATOM 0 H1 MET A 1 16.891 -2.107 4.994 1.00 0.00 H new ATOM 0 H2 MET A 1 17.472 -0.857 4.003 1.00 0.00 H new ATOM 0 H3 MET A 1 16.149 -0.580 5.029 1.00 0.00 H new ATOM 0 HA MET A 1 16.216 -1.977 2.422 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.068 -2.947 5.000 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.850 -2.770 3.752 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.583 -4.918 3.220 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.715 -4.006 2.241 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.479 -7.173 4.015 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.725 -6.997 3.772 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.854 -6.533 2.476 1.00 0.00 H new ATOM 20 N THR A 2 13.859 -0.785 2.037 1.00 0.00 N ATOM 21 CA THR A 2 12.893 0.282 1.640 1.00 0.00 C ATOM 22 C THR A 2 11.548 0.060 2.335 1.00 0.00 C ATOM 23 O THR A 2 10.845 -0.893 2.056 1.00 0.00 O ATOM 24 CB THR A 2 12.746 0.140 0.124 1.00 0.00 C ATOM 25 OG1 THR A 2 14.024 0.249 -0.486 1.00 0.00 O ATOM 26 CG2 THR A 2 11.829 1.243 -0.405 1.00 0.00 C ATOM 0 H THR A 2 13.773 -1.659 1.519 1.00 0.00 H new ATOM 0 HA THR A 2 13.236 1.277 1.923 1.00 0.00 H new ATOM 0 HB THR A 2 12.314 -0.833 -0.111 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.192 -0.543 -1.038 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.724 1.142 -1.485 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.849 1.158 0.064 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.259 2.217 -0.172 1.00 0.00 H new ATOM 34 N THR A 3 11.191 0.934 3.241 1.00 0.00 N ATOM 35 CA THR A 3 9.903 0.787 3.965 1.00 0.00 C ATOM 36 C THR A 3 8.799 1.584 3.266 1.00 0.00 C ATOM 37 O THR A 3 8.594 2.750 3.547 1.00 0.00 O ATOM 38 CB THR A 3 10.165 1.347 5.364 1.00 0.00 C ATOM 39 OG1 THR A 3 11.334 0.744 5.902 1.00 0.00 O ATOM 40 CG2 THR A 3 8.970 1.045 6.269 1.00 0.00 C ATOM 0 H THR A 3 11.744 1.748 3.509 1.00 0.00 H new ATOM 0 HA THR A 3 9.569 -0.250 3.996 1.00 0.00 H new ATOM 0 HB THR A 3 10.307 2.426 5.303 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.505 1.103 6.798 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.158 1.445 7.266 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.074 1.508 5.855 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.825 -0.033 6.332 1.00 0.00 H new ATOM 48 N PHE A 4 8.086 0.962 2.361 1.00 0.00 N ATOM 49 CA PHE A 4 6.988 1.681 1.643 1.00 0.00 C ATOM 50 C PHE A 4 5.837 1.974 2.609 1.00 0.00 C ATOM 51 O PHE A 4 5.844 1.535 3.744 1.00 0.00 O ATOM 52 CB PHE A 4 6.534 0.723 0.539 1.00 0.00 C ATOM 53 CG PHE A 4 7.640 0.556 -0.473 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.771 1.470 -1.525 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.534 -0.515 -0.361 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.797 1.313 -2.465 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.559 -0.673 -1.300 1.00 0.00 C ATOM 58 CZ PHE A 4 9.690 0.241 -2.352 1.00 0.00 C ATOM 0 H PHE A 4 8.216 -0.012 2.088 1.00 0.00 H new ATOM 0 HA PHE A 4 7.317 2.637 1.236 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.271 -0.244 0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.638 1.110 0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.081 2.296 -1.612 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.433 -1.220 0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.899 2.018 -3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.249 -1.500 -1.213 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.481 0.119 -3.077 1.00 0.00 H new ATOM 68 N LYS A 5 4.851 2.715 2.169 1.00 0.00 N ATOM 69 CA LYS A 5 3.697 3.042 3.061 1.00 0.00 C ATOM 70 C LYS A 5 2.381 2.971 2.280 1.00 0.00 C ATOM 71 O LYS A 5 2.112 3.795 1.426 1.00 0.00 O ATOM 72 CB LYS A 5 3.957 4.471 3.538 1.00 0.00 C ATOM 73 CG LYS A 5 4.811 4.440 4.808 1.00 0.00 C ATOM 74 CD LYS A 5 5.562 5.766 4.949 1.00 0.00 C ATOM 75 CE LYS A 5 4.584 6.869 5.363 1.00 0.00 C ATOM 76 NZ LYS A 5 4.266 7.594 4.102 1.00 0.00 N ATOM 0 H LYS A 5 4.796 3.108 1.229 1.00 0.00 H new ATOM 0 HA LYS A 5 3.610 2.342 3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.466 5.038 2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.012 4.977 3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.179 4.273 5.680 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.518 3.612 4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.353 5.670 5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.041 6.026 4.005 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.685 6.450 5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.030 7.536 6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.725 8.527 4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.614 7.046 3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.236 7.715 4.022 1.00 0.00 H new ATOM 90 N LEU A 6 1.561 1.993 2.570 1.00 0.00 N ATOM 91 CA LEU A 6 0.259 1.862 1.852 1.00 0.00 C ATOM 92 C LEU A 6 -0.836 2.613 2.610 1.00 0.00 C ATOM 93 O LEU A 6 -1.257 2.191 3.672 1.00 0.00 O ATOM 94 CB LEU A 6 -0.045 0.354 1.857 1.00 0.00 C ATOM 95 CG LEU A 6 -0.880 -0.110 0.627 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.879 -1.179 1.080 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.667 1.042 -0.029 1.00 0.00 C ATOM 0 H LEU A 6 1.739 1.278 3.275 1.00 0.00 H new ATOM 0 HA LEU A 6 0.302 2.275 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.894 -0.199 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.585 0.102 2.770 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.179 -0.499 -0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.469 -1.511 0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.339 -2.028 1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.541 -0.760 1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.230 0.660 -0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.356 1.472 0.698 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.972 1.810 -0.369 1.00 0.00 H new ATOM 109 N ILE A 7 -1.313 3.712 2.075 1.00 0.00 N ATOM 110 CA ILE A 7 -2.395 4.467 2.777 1.00 0.00 C ATOM 111 C ILE A 7 -3.645 3.577 2.865 1.00 0.00 C ATOM 112 O ILE A 7 -3.687 2.509 2.281 1.00 0.00 O ATOM 113 CB ILE A 7 -2.614 5.755 1.940 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.020 6.891 2.877 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.700 5.576 0.868 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.606 8.231 2.265 1.00 0.00 C ATOM 0 H ILE A 7 -1.002 4.115 1.191 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.147 4.741 3.802 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.679 5.983 1.428 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.097 6.872 3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.545 6.761 3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.816 6.505 0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.410 4.776 0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.645 5.320 1.347 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.896 9.041 2.934 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.526 8.247 2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.101 8.360 1.303 1.00 0.00 H new ATOM 128 N ILE A 8 -4.648 3.996 3.589 1.00 0.00 N ATOM 129 CA ILE A 8 -5.874 3.155 3.707 1.00 0.00 C ATOM 130 C ILE A 8 -7.129 4.008 3.504 1.00 0.00 C ATOM 131 O ILE A 8 -7.869 4.267 4.434 1.00 0.00 O ATOM 132 CB ILE A 8 -5.826 2.579 5.127 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.534 1.774 5.318 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.025 1.657 5.352 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.412 1.345 6.782 1.00 0.00 C ATOM 0 H ILE A 8 -4.672 4.878 4.101 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.909 2.369 2.953 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.855 3.401 5.842 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.540 0.897 4.670 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.672 2.376 5.031 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.986 1.250 6.362 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.948 2.222 5.223 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.996 0.840 4.631 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.494 0.773 6.918 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.387 2.229 7.419 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.268 0.727 7.053 1.00 0.00 H new ATOM 147 N ASN A 9 -7.383 4.432 2.290 1.00 0.00 N ATOM 148 CA ASN A 9 -8.602 5.251 2.026 1.00 0.00 C ATOM 149 C ASN A 9 -9.730 4.334 1.550 1.00 0.00 C ATOM 150 O ASN A 9 -10.396 4.601 0.568 1.00 0.00 O ATOM 151 CB ASN A 9 -8.197 6.241 0.929 1.00 0.00 C ATOM 152 CG ASN A 9 -8.020 7.637 1.534 1.00 0.00 C ATOM 153 OD1 ASN A 9 -8.827 8.074 2.330 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.990 8.359 1.187 1.00 0.00 N ATOM 0 H ASN A 9 -6.800 4.246 1.474 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.960 5.775 2.912 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.269 5.918 0.458 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.958 6.266 0.149 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.863 9.290 1.584 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.312 7.992 0.519 1.00 0.00 H new ATOM 161 N GLY A 10 -9.936 3.249 2.249 1.00 0.00 N ATOM 162 CA GLY A 10 -11.005 2.286 1.860 1.00 0.00 C ATOM 163 C GLY A 10 -12.138 2.334 2.880 1.00 0.00 C ATOM 164 O GLY A 10 -11.960 2.772 4.002 1.00 0.00 O ATOM 0 H GLY A 10 -9.404 2.988 3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.385 2.531 0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.596 1.277 1.804 1.00 0.00 H new ATOM 168 N LYS A 11 -13.300 1.870 2.501 1.00 0.00 N ATOM 169 CA LYS A 11 -14.453 1.866 3.447 1.00 0.00 C ATOM 170 C LYS A 11 -14.307 0.726 4.467 1.00 0.00 C ATOM 171 O LYS A 11 -15.074 0.633 5.407 1.00 0.00 O ATOM 172 CB LYS A 11 -15.688 1.647 2.571 1.00 0.00 C ATOM 173 CG LYS A 11 -16.950 1.909 3.394 1.00 0.00 C ATOM 174 CD LYS A 11 -18.093 2.316 2.461 1.00 0.00 C ATOM 175 CE LYS A 11 -19.433 2.059 3.152 1.00 0.00 C ATOM 176 NZ LYS A 11 -20.463 2.385 2.127 1.00 0.00 N ATOM 0 H LYS A 11 -13.500 1.493 1.575 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.517 2.793 4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.658 2.313 1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.697 0.627 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.224 1.015 3.954 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.764 2.697 4.124 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.004 3.370 2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.037 1.750 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.516 1.023 3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.546 2.683 4.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.411 2.233 2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.364 3.379 1.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.334 1.770 1.298 1.00 0.00 H new ATOM 190 N THR A 12 -13.332 -0.141 4.294 1.00 0.00 N ATOM 191 CA THR A 12 -13.149 -1.264 5.257 1.00 0.00 C ATOM 192 C THR A 12 -12.057 -0.922 6.278 1.00 0.00 C ATOM 193 O THR A 12 -12.031 -1.463 7.368 1.00 0.00 O ATOM 194 CB THR A 12 -12.746 -2.468 4.396 1.00 0.00 C ATOM 195 OG1 THR A 12 -12.580 -3.607 5.229 1.00 0.00 O ATOM 196 CG2 THR A 12 -11.435 -2.183 3.655 1.00 0.00 C ATOM 0 H THR A 12 -12.660 -0.114 3.527 1.00 0.00 H new ATOM 0 HA THR A 12 -14.053 -1.467 5.831 1.00 0.00 H new ATOM 0 HB THR A 12 -13.530 -2.655 3.662 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.482 -4.408 4.673 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.164 -3.048 3.049 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.563 -1.314 3.010 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.644 -1.985 4.378 1.00 0.00 H new ATOM 204 N LEU A 13 -11.157 -0.027 5.938 1.00 0.00 N ATOM 205 CA LEU A 13 -10.073 0.345 6.898 1.00 0.00 C ATOM 206 C LEU A 13 -9.685 1.818 6.725 1.00 0.00 C ATOM 207 O LEU A 13 -10.001 2.437 5.726 1.00 0.00 O ATOM 208 CB LEU A 13 -8.894 -0.564 6.542 1.00 0.00 C ATOM 209 CG LEU A 13 -9.132 -1.969 7.104 1.00 0.00 C ATOM 210 CD1 LEU A 13 -7.996 -2.892 6.659 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.167 -1.911 8.634 1.00 0.00 C ATOM 0 H LEU A 13 -11.128 0.458 5.041 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.386 0.221 7.935 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.774 -0.611 5.460 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.970 -0.152 6.948 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.083 -2.351 6.733 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.163 -3.893 7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.968 -2.935 5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.047 -2.507 7.032 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.336 -2.911 9.032 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.216 -1.529 9.005 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.973 -1.251 8.955 1.00 0.00 H new ATOM 223 N LYS A 14 -9.000 2.377 7.692 1.00 0.00 N ATOM 224 CA LYS A 14 -8.583 3.808 7.594 1.00 0.00 C ATOM 225 C LYS A 14 -7.252 4.021 8.323 1.00 0.00 C ATOM 226 O LYS A 14 -7.071 3.576 9.441 1.00 0.00 O ATOM 227 CB LYS A 14 -9.706 4.602 8.273 1.00 0.00 C ATOM 228 CG LYS A 14 -10.096 5.807 7.401 1.00 0.00 C ATOM 229 CD LYS A 14 -9.995 7.099 8.219 1.00 0.00 C ATOM 230 CE LYS A 14 -9.815 8.289 7.274 1.00 0.00 C ATOM 231 NZ LYS A 14 -10.320 9.464 8.036 1.00 0.00 N ATOM 0 H LYS A 14 -8.711 1.901 8.547 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.433 4.124 6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.573 3.960 8.431 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.379 4.943 9.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.441 5.865 6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.112 5.682 7.027 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.894 7.232 8.821 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.154 7.040 8.910 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.769 8.418 6.996 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.375 8.147 6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.230 10.321 7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.320 9.315 8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.764 9.578 8.907 1.00 0.00 H new ATOM 245 N GLY A 15 -6.321 4.696 7.696 1.00 0.00 N ATOM 246 CA GLY A 15 -5.000 4.940 8.342 1.00 0.00 C ATOM 247 C GLY A 15 -3.879 4.623 7.351 1.00 0.00 C ATOM 248 O GLY A 15 -3.989 4.897 6.170 1.00 0.00 O ATOM 0 H GLY A 15 -6.422 5.089 6.760 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.929 5.978 8.667 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.899 4.319 9.232 1.00 0.00 H new ATOM 252 N GLU A 16 -2.802 4.049 7.823 1.00 0.00 N ATOM 253 CA GLU A 16 -1.666 3.710 6.914 1.00 0.00 C ATOM 254 C GLU A 16 -0.985 2.418 7.376 1.00 0.00 C ATOM 255 O GLU A 16 -1.278 1.898 8.436 1.00 0.00 O ATOM 256 CB GLU A 16 -0.701 4.895 7.024 1.00 0.00 C ATOM 257 CG GLU A 16 -0.841 5.791 5.790 1.00 0.00 C ATOM 258 CD GLU A 16 0.041 7.030 5.954 1.00 0.00 C ATOM 259 OE1 GLU A 16 1.230 6.924 5.699 1.00 0.00 O ATOM 260 OE2 GLU A 16 -0.486 8.063 6.331 1.00 0.00 O ATOM 0 H GLU A 16 -2.660 3.800 8.802 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.994 3.546 5.888 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.914 5.467 7.927 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.324 4.535 7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.551 5.242 4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.882 6.088 5.659 1.00 0.00 H new ATOM 267 N THR A 17 -0.080 1.901 6.585 1.00 0.00 N ATOM 268 CA THR A 17 0.628 0.642 6.967 1.00 0.00 C ATOM 269 C THR A 17 2.059 0.656 6.424 1.00 0.00 C ATOM 270 O THR A 17 2.361 1.344 5.467 1.00 0.00 O ATOM 271 CB THR A 17 -0.182 -0.481 6.316 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.564 -0.278 6.576 1.00 0.00 O ATOM 273 CG2 THR A 17 0.256 -1.828 6.893 1.00 0.00 C ATOM 0 H THR A 17 0.200 2.298 5.688 1.00 0.00 H new ATOM 0 HA THR A 17 0.699 0.519 8.048 1.00 0.00 H new ATOM 0 HB THR A 17 -0.011 -0.477 5.240 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.038 -0.132 5.731 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.321 -2.628 6.429 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.316 -1.982 6.692 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.086 -1.835 7.970 1.00 0.00 H new ATOM 281 N THR A 18 2.940 -0.100 7.030 1.00 0.00 N ATOM 282 CA THR A 18 4.356 -0.135 6.555 1.00 0.00 C ATOM 283 C THR A 18 4.888 -1.571 6.579 1.00 0.00 C ATOM 284 O THR A 18 4.408 -2.407 7.321 1.00 0.00 O ATOM 285 CB THR A 18 5.128 0.739 7.544 1.00 0.00 C ATOM 286 OG1 THR A 18 4.943 0.238 8.860 1.00 0.00 O ATOM 287 CG2 THR A 18 4.615 2.178 7.466 1.00 0.00 C ATOM 0 H THR A 18 2.739 -0.695 7.834 1.00 0.00 H new ATOM 0 HA THR A 18 4.456 0.223 5.530 1.00 0.00 H new ATOM 0 HB THR A 18 6.189 0.721 7.294 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.439 0.796 9.495 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.166 2.800 8.172 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.759 2.561 6.456 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.554 2.200 7.715 1.00 0.00 H new ATOM 295 N THR A 19 5.877 -1.858 5.772 1.00 0.00 N ATOM 296 CA THR A 19 6.451 -3.237 5.740 1.00 0.00 C ATOM 297 C THR A 19 7.903 -3.197 5.250 1.00 0.00 C ATOM 298 O THR A 19 8.329 -2.243 4.626 1.00 0.00 O ATOM 299 CB THR A 19 5.567 -4.020 4.761 1.00 0.00 C ATOM 300 OG1 THR A 19 6.048 -5.353 4.659 1.00 0.00 O ATOM 301 CG2 THR A 19 5.595 -3.361 3.378 1.00 0.00 C ATOM 0 H THR A 19 6.313 -1.194 5.132 1.00 0.00 H new ATOM 0 HA THR A 19 6.465 -3.699 6.727 1.00 0.00 H new ATOM 0 HB THR A 19 4.542 -4.023 5.130 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.485 -5.857 4.036 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.964 -3.926 2.693 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.223 -2.339 3.454 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.618 -3.348 3.002 1.00 0.00 H new ATOM 309 N GLU A 20 8.660 -4.226 5.530 1.00 0.00 N ATOM 310 CA GLU A 20 10.086 -4.258 5.085 1.00 0.00 C ATOM 311 C GLU A 20 10.193 -4.897 3.698 1.00 0.00 C ATOM 312 O GLU A 20 10.053 -6.096 3.546 1.00 0.00 O ATOM 313 CB GLU A 20 10.808 -5.112 6.128 1.00 0.00 C ATOM 314 CG GLU A 20 11.018 -4.292 7.403 1.00 0.00 C ATOM 315 CD GLU A 20 11.568 -5.197 8.507 1.00 0.00 C ATOM 316 OE1 GLU A 20 12.629 -5.765 8.307 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.919 -5.307 9.534 1.00 0.00 O ATOM 0 H GLU A 20 8.351 -5.048 6.049 1.00 0.00 H new ATOM 0 HA GLU A 20 10.517 -3.260 5.008 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.224 -6.005 6.350 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.768 -5.448 5.737 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.711 -3.473 7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.076 -3.845 7.720 1.00 0.00 H new ATOM 324 N ALA A 21 10.442 -4.102 2.689 1.00 0.00 N ATOM 325 CA ALA A 21 10.560 -4.652 1.305 1.00 0.00 C ATOM 326 C ALA A 21 11.789 -4.066 0.606 1.00 0.00 C ATOM 327 O ALA A 21 12.078 -2.890 0.727 1.00 0.00 O ATOM 328 CB ALA A 21 9.281 -4.211 0.593 1.00 0.00 C ATOM 0 H ALA A 21 10.569 -3.093 2.764 1.00 0.00 H new ATOM 0 HA ALA A 21 10.677 -5.736 1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.291 -4.577 -0.434 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.415 -4.618 1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.223 -3.123 0.589 1.00 0.00 H new ATOM 334 N VAL A 22 12.510 -4.877 -0.128 1.00 0.00 N ATOM 335 CA VAL A 22 13.723 -4.369 -0.844 1.00 0.00 C ATOM 336 C VAL A 22 13.332 -3.242 -1.810 1.00 0.00 C ATOM 337 O VAL A 22 14.076 -2.301 -2.014 1.00 0.00 O ATOM 338 CB VAL A 22 14.280 -5.581 -1.607 1.00 0.00 C ATOM 339 CG1 VAL A 22 13.237 -6.103 -2.600 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.544 -5.170 -2.368 1.00 0.00 C ATOM 0 H VAL A 22 12.312 -5.868 -0.263 1.00 0.00 H new ATOM 0 HA VAL A 22 14.464 -3.954 -0.161 1.00 0.00 H new ATOM 0 HB VAL A 22 14.520 -6.369 -0.893 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.642 -6.962 -3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.339 -6.403 -2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.987 -5.317 -3.312 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.939 -6.030 -2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.301 -4.377 -3.075 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.293 -4.810 -1.662 1.00 0.00 H new ATOM 350 N ASP A 23 12.167 -3.335 -2.399 1.00 0.00 N ATOM 351 CA ASP A 23 11.711 -2.276 -3.350 1.00 0.00 C ATOM 352 C ASP A 23 10.231 -2.473 -3.694 1.00 0.00 C ATOM 353 O ASP A 23 9.584 -3.374 -3.195 1.00 0.00 O ATOM 354 CB ASP A 23 12.584 -2.450 -4.600 1.00 0.00 C ATOM 355 CG ASP A 23 12.438 -3.870 -5.172 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.612 -4.620 -4.673 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.159 -4.181 -6.105 1.00 0.00 O ATOM 0 H ASP A 23 11.509 -4.102 -2.262 1.00 0.00 H new ATOM 0 HA ASP A 23 11.808 -1.276 -2.926 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.297 -1.717 -5.355 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.628 -2.259 -4.350 1.00 0.00 H new ATOM 362 N ALA A 24 9.693 -1.631 -4.541 1.00 0.00 N ATOM 363 CA ALA A 24 8.252 -1.753 -4.926 1.00 0.00 C ATOM 364 C ALA A 24 7.942 -3.157 -5.465 1.00 0.00 C ATOM 365 O ALA A 24 6.808 -3.597 -5.447 1.00 0.00 O ATOM 366 CB ALA A 24 8.039 -0.706 -6.022 1.00 0.00 C ATOM 0 H ALA A 24 10.192 -0.860 -4.985 1.00 0.00 H new ATOM 0 HA ALA A 24 7.595 -1.596 -4.071 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.002 -0.735 -6.356 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.266 0.285 -5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.698 -0.921 -6.863 1.00 0.00 H new ATOM 372 N ALA A 25 8.940 -3.856 -5.948 1.00 0.00 N ATOM 373 CA ALA A 25 8.706 -5.231 -6.497 1.00 0.00 C ATOM 374 C ALA A 25 8.084 -6.141 -5.432 1.00 0.00 C ATOM 375 O ALA A 25 7.397 -7.095 -5.747 1.00 0.00 O ATOM 376 CB ALA A 25 10.090 -5.747 -6.894 1.00 0.00 C ATOM 0 H ALA A 25 9.907 -3.535 -5.986 1.00 0.00 H new ATOM 0 HA ALA A 25 8.016 -5.217 -7.341 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.999 -6.752 -7.306 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.524 -5.085 -7.644 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.735 -5.772 -6.016 1.00 0.00 H new ATOM 382 N THR A 26 8.322 -5.856 -4.176 1.00 0.00 N ATOM 383 CA THR A 26 7.749 -6.706 -3.088 1.00 0.00 C ATOM 384 C THR A 26 6.741 -5.909 -2.252 1.00 0.00 C ATOM 385 O THR A 26 5.856 -6.472 -1.635 1.00 0.00 O ATOM 386 CB THR A 26 8.949 -7.114 -2.232 1.00 0.00 C ATOM 387 OG1 THR A 26 9.962 -7.655 -3.069 1.00 0.00 O ATOM 388 CG2 THR A 26 8.515 -8.165 -1.209 1.00 0.00 C ATOM 0 H THR A 26 8.889 -5.070 -3.857 1.00 0.00 H new ATOM 0 HA THR A 26 7.213 -7.569 -3.484 1.00 0.00 H new ATOM 0 HB THR A 26 9.337 -6.240 -1.709 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.733 -7.916 -2.523 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.371 -8.455 -0.600 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.737 -7.750 -0.568 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.127 -9.041 -1.729 1.00 0.00 H new ATOM 396 N ALA A 27 6.870 -4.605 -2.224 1.00 0.00 N ATOM 397 CA ALA A 27 5.919 -3.769 -1.422 1.00 0.00 C ATOM 398 C ALA A 27 4.480 -3.986 -1.903 1.00 0.00 C ATOM 399 O ALA A 27 3.625 -4.415 -1.151 1.00 0.00 O ATOM 400 CB ALA A 27 6.351 -2.321 -1.667 1.00 0.00 C ATOM 0 H ALA A 27 7.592 -4.083 -2.721 1.00 0.00 H new ATOM 0 HA ALA A 27 5.942 -4.028 -0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.699 -1.648 -1.111 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.380 -2.187 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.282 -2.096 -2.731 1.00 0.00 H new ATOM 406 N GLU A 28 4.211 -3.694 -3.150 1.00 0.00 N ATOM 407 CA GLU A 28 2.826 -3.882 -3.691 1.00 0.00 C ATOM 408 C GLU A 28 2.398 -5.345 -3.564 1.00 0.00 C ATOM 409 O GLU A 28 1.255 -5.636 -3.287 1.00 0.00 O ATOM 410 CB GLU A 28 2.911 -3.476 -5.164 1.00 0.00 C ATOM 411 CG GLU A 28 1.519 -3.091 -5.670 1.00 0.00 C ATOM 412 CD GLU A 28 1.640 -1.953 -6.686 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.379 -2.116 -7.643 1.00 0.00 O ATOM 414 OE2 GLU A 28 0.993 -0.938 -6.489 1.00 0.00 O ATOM 0 H GLU A 28 4.890 -3.333 -3.820 1.00 0.00 H new ATOM 0 HA GLU A 28 2.092 -3.288 -3.147 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.597 -2.637 -5.282 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.310 -4.299 -5.756 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.037 -3.953 -6.130 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.890 -2.782 -4.835 1.00 0.00 H new ATOM 421 N LYS A 29 3.308 -6.266 -3.764 1.00 0.00 N ATOM 422 CA LYS A 29 2.950 -7.718 -3.656 1.00 0.00 C ATOM 423 C LYS A 29 2.354 -8.025 -2.277 1.00 0.00 C ATOM 424 O LYS A 29 1.356 -8.711 -2.163 1.00 0.00 O ATOM 425 CB LYS A 29 4.267 -8.474 -3.850 1.00 0.00 C ATOM 426 CG LYS A 29 3.992 -9.978 -3.891 1.00 0.00 C ATOM 427 CD LYS A 29 5.312 -10.742 -3.767 1.00 0.00 C ATOM 428 CE LYS A 29 5.158 -12.132 -4.390 1.00 0.00 C ATOM 429 NZ LYS A 29 4.562 -12.972 -3.314 1.00 0.00 N ATOM 0 H LYS A 29 4.283 -6.077 -3.997 1.00 0.00 H new ATOM 0 HA LYS A 29 2.202 -8.007 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.748 -8.156 -4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.955 -8.242 -3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.320 -10.258 -3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.493 -10.242 -4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.110 -10.194 -4.268 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.596 -10.831 -2.718 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.514 -12.101 -5.269 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.120 -12.529 -4.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.426 -13.941 -3.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.200 -12.988 -2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.644 -12.574 -3.032 1.00 0.00 H new ATOM 443 N VAL A 30 2.958 -7.517 -1.233 1.00 0.00 N ATOM 444 CA VAL A 30 2.429 -7.770 0.141 1.00 0.00 C ATOM 445 C VAL A 30 1.253 -6.833 0.429 1.00 0.00 C ATOM 446 O VAL A 30 0.245 -7.239 0.977 1.00 0.00 O ATOM 447 CB VAL A 30 3.603 -7.475 1.082 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.164 -7.652 2.539 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.750 -8.442 0.779 1.00 0.00 C ATOM 0 H VAL A 30 3.796 -6.937 -1.273 1.00 0.00 H new ATOM 0 HA VAL A 30 2.061 -8.789 0.264 1.00 0.00 H new ATOM 0 HB VAL A 30 3.934 -6.448 0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.004 -7.440 3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.347 -6.965 2.759 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.828 -8.677 2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.586 -8.235 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.411 -9.467 0.929 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.070 -8.314 -0.255 1.00 0.00 H new ATOM 459 N PHE A 31 1.379 -5.582 0.067 1.00 0.00 N ATOM 460 CA PHE A 31 0.273 -4.612 0.323 1.00 0.00 C ATOM 461 C PHE A 31 -0.961 -4.984 -0.500 1.00 0.00 C ATOM 462 O PHE A 31 -2.081 -4.824 -0.051 1.00 0.00 O ATOM 463 CB PHE A 31 0.820 -3.246 -0.101 1.00 0.00 C ATOM 464 CG PHE A 31 1.658 -2.659 1.017 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.158 -2.608 2.327 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.936 -2.161 0.740 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.936 -2.061 3.354 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.713 -1.614 1.768 1.00 0.00 C ATOM 469 CZ PHE A 31 3.213 -1.564 3.074 1.00 0.00 C ATOM 0 H PHE A 31 2.200 -5.191 -0.395 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.035 -4.611 1.368 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.422 -3.349 -1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.003 -2.573 -0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.172 -2.991 2.543 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.323 -2.199 -0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.550 -2.023 4.362 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.699 -1.230 1.553 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.813 -1.141 3.866 1.00 0.00 H new ATOM 479 N LYS A 32 -0.770 -5.492 -1.694 1.00 0.00 N ATOM 480 CA LYS A 32 -1.943 -5.887 -2.532 1.00 0.00 C ATOM 481 C LYS A 32 -2.696 -7.019 -1.832 1.00 0.00 C ATOM 482 O LYS A 32 -3.907 -6.996 -1.718 1.00 0.00 O ATOM 483 CB LYS A 32 -1.365 -6.369 -3.865 1.00 0.00 C ATOM 484 CG LYS A 32 -1.015 -5.161 -4.738 1.00 0.00 C ATOM 485 CD LYS A 32 -2.281 -4.640 -5.424 1.00 0.00 C ATOM 486 CE LYS A 32 -1.917 -4.054 -6.791 1.00 0.00 C ATOM 487 NZ LYS A 32 -3.208 -3.578 -7.361 1.00 0.00 N ATOM 0 H LYS A 32 0.143 -5.649 -2.122 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.640 -5.064 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.476 -6.974 -3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.087 -7.004 -4.378 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.570 -4.375 -4.128 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.273 -5.442 -5.486 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.002 -5.449 -5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.756 -3.879 -4.805 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.203 -3.236 -6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.455 -4.805 -7.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.041 -3.162 -8.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.865 -4.379 -7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.621 -2.859 -6.733 1.00 0.00 H new ATOM 501 N GLN A 33 -1.976 -7.999 -1.342 1.00 0.00 N ATOM 502 CA GLN A 33 -2.635 -9.131 -0.621 1.00 0.00 C ATOM 503 C GLN A 33 -3.316 -8.595 0.636 1.00 0.00 C ATOM 504 O GLN A 33 -4.355 -9.072 1.053 1.00 0.00 O ATOM 505 CB GLN A 33 -1.504 -10.097 -0.258 1.00 0.00 C ATOM 506 CG GLN A 33 -2.096 -11.384 0.320 1.00 0.00 C ATOM 507 CD GLN A 33 -2.755 -12.192 -0.800 1.00 0.00 C ATOM 508 OE1 GLN A 33 -2.124 -12.507 -1.790 1.00 0.00 O ATOM 509 NE2 GLN A 33 -4.007 -12.543 -0.686 1.00 0.00 N ATOM 0 H GLN A 33 -0.960 -8.063 -1.411 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.397 -9.627 -1.222 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.908 -10.324 -1.142 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.835 -9.634 0.468 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.314 -11.975 0.797 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.829 -11.145 1.090 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.537 -12.279 0.145 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.455 -13.081 -1.427 1.00 0.00 H new ATOM 518 N TYR A 34 -2.737 -7.587 1.220 1.00 0.00 N ATOM 519 CA TYR A 34 -3.330 -6.965 2.442 1.00 0.00 C ATOM 520 C TYR A 34 -4.660 -6.297 2.055 1.00 0.00 C ATOM 521 O TYR A 34 -5.701 -6.594 2.609 1.00 0.00 O ATOM 522 CB TYR A 34 -2.263 -5.944 2.909 1.00 0.00 C ATOM 523 CG TYR A 34 -2.882 -4.798 3.683 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.158 -4.946 5.043 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.179 -3.596 3.031 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.733 -3.887 5.759 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.753 -2.538 3.741 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.031 -2.683 5.107 1.00 0.00 C ATOM 529 OH TYR A 34 -4.597 -1.639 5.811 1.00 0.00 O ATOM 0 H TYR A 34 -1.867 -7.159 0.902 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.560 -7.670 3.241 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.526 -6.449 3.534 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.731 -5.552 2.042 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.929 -5.875 5.543 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.964 -3.486 1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.946 -3.999 6.812 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.982 -1.610 3.238 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.304 -1.677 6.745 1.00 0.00 H new ATOM 539 N ALA A 35 -4.619 -5.398 1.104 1.00 0.00 N ATOM 540 CA ALA A 35 -5.867 -4.702 0.666 1.00 0.00 C ATOM 541 C ALA A 35 -6.889 -5.723 0.154 1.00 0.00 C ATOM 542 O ALA A 35 -8.055 -5.672 0.498 1.00 0.00 O ATOM 543 CB ALA A 35 -5.428 -3.770 -0.464 1.00 0.00 C ATOM 0 H ALA A 35 -3.772 -5.115 0.611 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.343 -4.156 1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.292 -3.222 -0.840 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.687 -3.065 -0.087 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.992 -4.358 -1.272 1.00 0.00 H new ATOM 549 N ASN A 36 -6.455 -6.650 -0.665 1.00 0.00 N ATOM 550 CA ASN A 36 -7.390 -7.682 -1.204 1.00 0.00 C ATOM 551 C ASN A 36 -8.037 -8.465 -0.057 1.00 0.00 C ATOM 552 O ASN A 36 -9.171 -8.895 -0.150 1.00 0.00 O ATOM 553 CB ASN A 36 -6.524 -8.608 -2.062 1.00 0.00 C ATOM 554 CG ASN A 36 -7.383 -9.239 -3.160 1.00 0.00 C ATOM 555 OD1 ASN A 36 -8.364 -9.897 -2.877 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.052 -9.065 -4.410 1.00 0.00 N ATOM 0 H ASN A 36 -5.490 -6.735 -0.983 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.199 -7.235 -1.782 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.702 -8.046 -2.506 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.079 -9.386 -1.441 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.617 -9.482 -5.150 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.228 -8.512 -4.647 1.00 0.00 H new ATOM 563 N ASP A 37 -7.320 -8.648 1.024 1.00 0.00 N ATOM 564 CA ASP A 37 -7.886 -9.400 2.187 1.00 0.00 C ATOM 565 C ASP A 37 -9.128 -8.680 2.721 1.00 0.00 C ATOM 566 O ASP A 37 -10.214 -9.229 2.737 1.00 0.00 O ATOM 567 CB ASP A 37 -6.777 -9.408 3.243 1.00 0.00 C ATOM 568 CG ASP A 37 -6.953 -10.618 4.161 1.00 0.00 C ATOM 569 OD1 ASP A 37 -6.610 -11.711 3.741 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.429 -10.432 5.269 1.00 0.00 O ATOM 0 H ASP A 37 -6.366 -8.309 1.152 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.191 -10.410 1.915 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.801 -9.444 2.760 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.810 -8.488 3.827 1.00 0.00 H new ATOM 575 N ASN A 38 -8.973 -7.453 3.149 1.00 0.00 N ATOM 576 CA ASN A 38 -10.141 -6.685 3.677 1.00 0.00 C ATOM 577 C ASN A 38 -11.064 -6.285 2.523 1.00 0.00 C ATOM 578 O ASN A 38 -12.268 -6.437 2.599 1.00 0.00 O ATOM 579 CB ASN A 38 -9.543 -5.443 4.341 1.00 0.00 C ATOM 580 CG ASN A 38 -8.791 -5.852 5.609 1.00 0.00 C ATOM 581 OD1 ASN A 38 -9.374 -6.399 6.524 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.513 -5.606 5.703 1.00 0.00 N ATOM 0 H ASN A 38 -8.086 -6.949 3.156 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.736 -7.269 4.380 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.866 -4.939 3.651 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.333 -4.734 4.587 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.003 -5.873 6.545 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.024 -5.147 4.935 1.00 0.00 H new ATOM 589 N GLY A 39 -10.501 -5.780 1.453 1.00 0.00 N ATOM 590 CA GLY A 39 -11.335 -5.372 0.284 1.00 0.00 C ATOM 591 C GLY A 39 -11.065 -3.906 -0.063 1.00 0.00 C ATOM 592 O GLY A 39 -11.890 -3.044 0.175 1.00 0.00 O ATOM 0 H GLY A 39 -9.498 -5.633 1.340 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.109 -6.005 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.391 -5.512 0.514 1.00 0.00 H new ATOM 596 N ILE A 40 -9.920 -3.619 -0.633 1.00 0.00 N ATOM 597 CA ILE A 40 -9.598 -2.208 -1.007 1.00 0.00 C ATOM 598 C ILE A 40 -9.290 -2.120 -2.507 1.00 0.00 C ATOM 599 O ILE A 40 -8.203 -1.744 -2.906 1.00 0.00 O ATOM 600 CB ILE A 40 -8.373 -1.830 -0.159 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.774 -1.847 1.322 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.880 -0.423 -0.541 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.556 -1.562 2.205 1.00 0.00 C ATOM 0 H ILE A 40 -9.195 -4.301 -0.855 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.429 -1.528 -0.820 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.570 -2.545 -0.339 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.547 -1.101 1.505 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.200 -2.817 1.580 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.012 -0.165 0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.604 -0.408 -1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.675 0.302 -0.364 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.855 -1.577 3.253 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.796 -2.324 2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.149 -0.582 1.958 1.00 0.00 H new ATOM 615 N ASP A 41 -10.248 -2.446 -3.337 1.00 0.00 N ATOM 616 CA ASP A 41 -10.027 -2.361 -4.811 1.00 0.00 C ATOM 617 C ASP A 41 -10.228 -0.913 -5.260 1.00 0.00 C ATOM 618 O ASP A 41 -11.105 -0.608 -6.047 1.00 0.00 O ATOM 619 CB ASP A 41 -11.086 -3.275 -5.430 1.00 0.00 C ATOM 620 CG ASP A 41 -10.496 -4.671 -5.639 1.00 0.00 C ATOM 621 OD1 ASP A 41 -10.576 -5.470 -4.720 1.00 0.00 O ATOM 622 OD2 ASP A 41 -9.975 -4.918 -6.714 1.00 0.00 O ATOM 0 H ASP A 41 -11.174 -2.768 -3.056 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.023 -2.663 -5.110 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.959 -3.331 -4.779 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.424 -2.865 -6.382 1.00 0.00 H new ATOM 627 N GLY A 42 -9.427 -0.018 -4.742 1.00 0.00 N ATOM 628 CA GLY A 42 -9.562 1.420 -5.101 1.00 0.00 C ATOM 629 C GLY A 42 -8.648 1.761 -6.274 1.00 0.00 C ATOM 630 O GLY A 42 -8.486 0.987 -7.199 1.00 0.00 O ATOM 0 H GLY A 42 -8.680 -0.227 -4.080 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.597 1.641 -5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.310 2.042 -4.242 1.00 0.00 H new ATOM 634 N GLU A 43 -8.042 2.918 -6.228 1.00 0.00 N ATOM 635 CA GLU A 43 -7.126 3.338 -7.314 1.00 0.00 C ATOM 636 C GLU A 43 -5.719 3.493 -6.746 1.00 0.00 C ATOM 637 O GLU A 43 -5.426 4.437 -6.036 1.00 0.00 O ATOM 638 CB GLU A 43 -7.668 4.677 -7.813 1.00 0.00 C ATOM 639 CG GLU A 43 -8.971 4.447 -8.581 1.00 0.00 C ATOM 640 CD GLU A 43 -8.674 3.685 -9.874 1.00 0.00 C ATOM 641 OE1 GLU A 43 -8.226 4.314 -10.819 1.00 0.00 O ATOM 642 OE2 GLU A 43 -8.900 2.487 -9.898 1.00 0.00 O ATOM 0 H GLU A 43 -8.148 3.594 -5.472 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.073 2.614 -8.127 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.843 5.347 -6.971 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.934 5.161 -8.458 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.673 3.883 -7.967 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.444 5.402 -8.810 1.00 0.00 H new ATOM 649 N TRP A 44 -4.863 2.552 -7.026 1.00 0.00 N ATOM 650 CA TRP A 44 -3.484 2.603 -6.479 1.00 0.00 C ATOM 651 C TRP A 44 -2.625 3.652 -7.176 1.00 0.00 C ATOM 652 O TRP A 44 -2.713 3.870 -8.369 1.00 0.00 O ATOM 653 CB TRP A 44 -2.915 1.208 -6.701 1.00 0.00 C ATOM 654 CG TRP A 44 -3.571 0.281 -5.740 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.837 -0.179 -5.850 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.028 -0.289 -4.517 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.106 -1.001 -4.772 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.021 -1.100 -3.923 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.782 -0.184 -3.873 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.788 -1.781 -2.732 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.544 -0.871 -2.672 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.546 -1.667 -2.102 1.00 0.00 C ATOM 0 H TRP A 44 -5.063 1.744 -7.615 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.493 2.887 -5.427 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.094 0.883 -7.726 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.835 1.209 -6.551 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.525 0.057 -6.648 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.996 -1.476 -4.622 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.004 0.428 -4.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.563 -2.394 -2.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.584 -0.785 -2.185 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.359 -2.192 -1.177 1.00 0.00 H new ATOM 673 N THR A 45 -1.775 4.280 -6.417 1.00 0.00 N ATOM 674 CA THR A 45 -0.856 5.308 -6.970 1.00 0.00 C ATOM 675 C THR A 45 0.378 5.370 -6.077 1.00 0.00 C ATOM 676 O THR A 45 0.274 5.411 -4.865 1.00 0.00 O ATOM 677 CB THR A 45 -1.622 6.630 -6.931 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.403 6.698 -5.745 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.534 6.732 -8.156 1.00 0.00 C ATOM 0 H THR A 45 -1.677 4.120 -5.414 1.00 0.00 H new ATOM 0 HA THR A 45 -0.535 5.087 -7.988 1.00 0.00 H new ATOM 0 HB THR A 45 -0.912 7.457 -6.940 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.891 7.547 -5.723 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.079 7.675 -8.126 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.931 6.690 -9.063 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.242 5.903 -8.152 1.00 0.00 H new ATOM 687 N TYR A 46 1.541 5.350 -6.662 1.00 0.00 N ATOM 688 CA TYR A 46 2.789 5.379 -5.848 1.00 0.00 C ATOM 689 C TYR A 46 3.419 6.778 -5.894 1.00 0.00 C ATOM 690 O TYR A 46 3.463 7.417 -6.928 1.00 0.00 O ATOM 691 CB TYR A 46 3.687 4.316 -6.510 1.00 0.00 C ATOM 692 CG TYR A 46 5.122 4.425 -6.031 1.00 0.00 C ATOM 693 CD1 TYR A 46 6.015 5.268 -6.703 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.560 3.677 -4.931 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.343 5.367 -6.275 1.00 0.00 C ATOM 696 CE2 TYR A 46 6.889 3.774 -4.504 1.00 0.00 C ATOM 697 CZ TYR A 46 7.781 4.619 -5.177 1.00 0.00 C ATOM 698 OH TYR A 46 9.092 4.714 -4.760 1.00 0.00 O ATOM 0 H TYR A 46 1.683 5.315 -7.671 1.00 0.00 H new ATOM 0 HA TYR A 46 2.625 5.167 -4.791 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.302 3.321 -6.285 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.654 4.433 -7.593 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.678 5.843 -7.553 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.872 3.025 -4.412 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.030 6.021 -6.792 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.227 3.197 -3.656 1.00 0.00 H new ATOM 0 HH TYR A 46 9.436 5.608 -4.965 1.00 0.00 H new ATOM 708 N ASP A 47 3.910 7.245 -4.776 1.00 0.00 N ATOM 709 CA ASP A 47 4.549 8.592 -4.732 1.00 0.00 C ATOM 710 C ASP A 47 6.045 8.448 -4.446 1.00 0.00 C ATOM 711 O ASP A 47 6.441 7.884 -3.442 1.00 0.00 O ATOM 712 CB ASP A 47 3.850 9.328 -3.589 1.00 0.00 C ATOM 713 CG ASP A 47 3.857 10.832 -3.869 1.00 0.00 C ATOM 714 OD1 ASP A 47 3.670 11.201 -5.016 1.00 0.00 O ATOM 715 OD2 ASP A 47 4.050 11.588 -2.931 1.00 0.00 O ATOM 0 H ASP A 47 3.895 6.747 -3.886 1.00 0.00 H new ATOM 0 HA ASP A 47 4.453 9.130 -5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.825 8.972 -3.486 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.356 9.121 -2.646 1.00 0.00 H new ATOM 720 N ASP A 48 6.874 8.952 -5.325 1.00 0.00 N ATOM 721 CA ASP A 48 8.351 8.849 -5.118 1.00 0.00 C ATOM 722 C ASP A 48 8.823 9.852 -4.059 1.00 0.00 C ATOM 723 O ASP A 48 9.892 9.708 -3.496 1.00 0.00 O ATOM 724 CB ASP A 48 8.968 9.180 -6.479 1.00 0.00 C ATOM 725 CG ASP A 48 10.388 8.615 -6.548 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.600 7.533 -6.026 1.00 0.00 O ATOM 727 OD2 ASP A 48 11.239 9.274 -7.122 1.00 0.00 O ATOM 0 H ASP A 48 6.591 9.432 -6.179 1.00 0.00 H new ATOM 0 HA ASP A 48 8.642 7.860 -4.763 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.359 8.759 -7.278 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.987 10.260 -6.628 1.00 0.00 H new ATOM 732 N ALA A 49 8.041 10.872 -3.786 1.00 0.00 N ATOM 733 CA ALA A 49 8.446 11.889 -2.768 1.00 0.00 C ATOM 734 C ALA A 49 8.780 11.217 -1.431 1.00 0.00 C ATOM 735 O ALA A 49 9.712 11.602 -0.750 1.00 0.00 O ATOM 736 CB ALA A 49 7.233 12.809 -2.611 1.00 0.00 C ATOM 0 H ALA A 49 7.137 11.042 -4.227 1.00 0.00 H new ATOM 0 HA ALA A 49 9.337 12.435 -3.078 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.456 13.583 -1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.002 13.273 -3.570 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.376 12.226 -2.274 1.00 0.00 H new ATOM 742 N THR A 50 8.024 10.217 -1.055 1.00 0.00 N ATOM 743 CA THR A 50 8.290 9.514 0.237 1.00 0.00 C ATOM 744 C THR A 50 7.904 8.031 0.139 1.00 0.00 C ATOM 745 O THR A 50 7.725 7.368 1.142 1.00 0.00 O ATOM 746 CB THR A 50 7.406 10.227 1.263 1.00 0.00 C ATOM 747 OG1 THR A 50 6.048 10.136 0.857 1.00 0.00 O ATOM 748 CG2 THR A 50 7.813 11.698 1.362 1.00 0.00 C ATOM 0 H THR A 50 7.233 9.856 -1.588 1.00 0.00 H new ATOM 0 HA THR A 50 9.346 9.545 0.507 1.00 0.00 H new ATOM 0 HB THR A 50 7.529 9.755 2.238 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.479 10.590 1.513 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.181 12.202 2.093 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.855 11.767 1.674 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.693 12.175 0.389 1.00 0.00 H new ATOM 756 N LYS A 51 7.776 7.503 -1.060 1.00 0.00 N ATOM 757 CA LYS A 51 7.401 6.058 -1.227 1.00 0.00 C ATOM 758 C LYS A 51 6.150 5.718 -0.406 1.00 0.00 C ATOM 759 O LYS A 51 6.237 5.414 0.770 1.00 0.00 O ATOM 760 CB LYS A 51 8.613 5.263 -0.715 1.00 0.00 C ATOM 761 CG LYS A 51 9.232 4.463 -1.866 1.00 0.00 C ATOM 762 CD LYS A 51 10.434 5.224 -2.431 1.00 0.00 C ATOM 763 CE LYS A 51 11.538 5.295 -1.373 1.00 0.00 C ATOM 764 NZ LYS A 51 12.803 5.057 -2.121 1.00 0.00 N ATOM 0 H LYS A 51 7.916 8.013 -1.932 1.00 0.00 H new ATOM 0 HA LYS A 51 7.165 5.822 -2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.353 5.943 -0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.306 4.589 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.544 3.480 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.491 4.300 -2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.805 4.725 -3.326 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.135 6.229 -2.727 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.549 6.266 -0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.391 4.543 -0.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.607 5.090 -1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.767 4.123 -2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.920 5.792 -2.848 1.00 0.00 H new ATOM 778 N THR A 52 4.992 5.766 -1.016 1.00 0.00 N ATOM 779 CA THR A 52 3.740 5.445 -0.265 1.00 0.00 C ATOM 780 C THR A 52 2.630 4.989 -1.217 1.00 0.00 C ATOM 781 O THR A 52 2.066 5.782 -1.948 1.00 0.00 O ATOM 782 CB THR A 52 3.347 6.756 0.421 1.00 0.00 C ATOM 783 OG1 THR A 52 4.423 7.205 1.233 1.00 0.00 O ATOM 784 CG2 THR A 52 2.108 6.533 1.292 1.00 0.00 C ATOM 0 H THR A 52 4.860 6.012 -1.997 1.00 0.00 H new ATOM 0 HA THR A 52 3.891 4.632 0.445 1.00 0.00 H new ATOM 0 HB THR A 52 3.123 7.507 -0.337 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.033 6.459 1.410 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.832 7.469 1.778 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.282 6.190 0.669 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.327 5.781 2.050 1.00 0.00 H new ATOM 792 N PHE A 53 2.294 3.721 -1.191 1.00 0.00 N ATOM 793 CA PHE A 53 1.196 3.218 -2.073 1.00 0.00 C ATOM 794 C PHE A 53 -0.116 3.868 -1.633 1.00 0.00 C ATOM 795 O PHE A 53 -0.454 3.849 -0.463 1.00 0.00 O ATOM 796 CB PHE A 53 1.148 1.705 -1.847 1.00 0.00 C ATOM 797 CG PHE A 53 2.341 1.054 -2.498 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.547 0.945 -1.798 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.239 0.558 -3.801 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.655 0.339 -2.402 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.346 -0.049 -4.407 1.00 0.00 C ATOM 802 CZ PHE A 53 4.554 -0.159 -3.707 1.00 0.00 C ATOM 0 H PHE A 53 2.732 3.015 -0.599 1.00 0.00 H new ATOM 0 HA PHE A 53 1.355 3.451 -3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.141 1.488 -0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.227 1.295 -2.262 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.623 1.328 -0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.307 0.643 -4.340 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.587 0.256 -1.862 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.268 -0.432 -5.414 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.408 -0.628 -4.174 1.00 0.00 H new ATOM 812 N THR A 54 -0.841 4.473 -2.540 1.00 0.00 N ATOM 813 CA THR A 54 -2.111 5.153 -2.129 1.00 0.00 C ATOM 814 C THR A 54 -3.349 4.581 -2.840 1.00 0.00 C ATOM 815 O THR A 54 -3.624 4.912 -3.979 1.00 0.00 O ATOM 816 CB THR A 54 -1.905 6.619 -2.518 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.710 7.102 -1.921 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.091 7.456 -2.036 1.00 0.00 C ATOM 0 H THR A 54 -0.615 4.527 -3.533 1.00 0.00 H new ATOM 0 HA THR A 54 -2.301 5.011 -1.065 1.00 0.00 H new ATOM 0 HB THR A 54 -1.830 6.696 -3.603 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.576 8.040 -2.171 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.938 8.498 -2.316 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.008 7.087 -2.496 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.173 7.380 -0.952 1.00 0.00 H new ATOM 826 N VAL A 55 -4.126 3.766 -2.156 1.00 0.00 N ATOM 827 CA VAL A 55 -5.370 3.225 -2.767 1.00 0.00 C ATOM 828 C VAL A 55 -6.581 3.940 -2.151 1.00 0.00 C ATOM 829 O VAL A 55 -6.462 4.629 -1.153 1.00 0.00 O ATOM 830 CB VAL A 55 -5.409 1.711 -2.472 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.598 1.450 -0.979 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.578 1.081 -3.233 1.00 0.00 C ATOM 0 H VAL A 55 -3.944 3.457 -1.201 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.394 3.388 -3.844 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.463 1.273 -2.789 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.622 0.375 -0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.771 1.893 -0.425 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.536 1.895 -0.648 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.611 0.011 -3.029 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.512 1.541 -2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.445 1.242 -4.303 1.00 0.00 H new ATOM 842 N THR A 56 -7.734 3.782 -2.737 1.00 0.00 N ATOM 843 CA THR A 56 -8.953 4.452 -2.202 1.00 0.00 C ATOM 844 C THR A 56 -10.211 3.754 -2.728 1.00 0.00 C ATOM 845 O THR A 56 -10.523 3.826 -3.903 1.00 0.00 O ATOM 846 CB THR A 56 -8.859 5.878 -2.745 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.679 6.494 -2.249 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.081 6.691 -2.310 1.00 0.00 C ATOM 0 H THR A 56 -7.886 3.213 -3.570 1.00 0.00 H new ATOM 0 HA THR A 56 -9.013 4.424 -1.114 1.00 0.00 H new ATOM 0 HB THR A 56 -8.827 5.843 -3.834 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.381 6.027 -1.441 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.002 7.705 -2.703 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.986 6.222 -2.695 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.126 6.726 -1.221 1.00 0.00 H new ATOM 856 N GLU A 57 -10.934 3.084 -1.866 1.00 0.00 N ATOM 857 CA GLU A 57 -12.175 2.381 -2.307 1.00 0.00 C ATOM 858 C GLU A 57 -13.408 3.218 -1.958 1.00 0.00 C ATOM 859 O GLU A 57 -13.775 3.240 -0.794 1.00 0.00 O ATOM 860 CB GLU A 57 -12.183 1.064 -1.530 1.00 0.00 C ATOM 861 CG GLU A 57 -12.764 -0.045 -2.410 1.00 0.00 C ATOM 862 CD GLU A 57 -14.249 0.224 -2.657 1.00 0.00 C ATOM 863 OE1 GLU A 57 -14.549 1.158 -3.382 1.00 0.00 O ATOM 864 OE2 GLU A 57 -15.061 -0.509 -2.117 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.965 3.822 -2.860 1.00 0.00 O ATOM 0 H GLU A 57 -10.717 2.994 -0.873 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.196 2.218 -3.384 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.170 0.805 -1.222 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -12.775 1.169 -0.621 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.229 -0.089 -3.359 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.635 -1.013 -1.926 1.00 0.00 H new TER 872 GLU A 57