USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 456 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 22 ASN : amide:sc= 0.0388 K(o=0.064,f=-2.4!) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0.0252 USER MOD Set 2.1: A 5 ASN : amide:sc= 0.801 K(o=1.8,f=1.2) USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0.971 USER MOD Single : A 1 ARG N :NH3+ -158:sc= 1.25 (180deg=1.1) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -2.28 K(o=-2.3,f=-8.6!) USER MOD Single : A 7 GLN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 8 SER OG : rot -120:sc= 1.01 USER MOD Single : A 9 THR OG1 : rot -55:sc= 0.0732 USER MOD Single : A 10 THR OG1 : rot -42:sc= 0.885 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0568 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc=-0.00526 USER MOD Single : A 25 TYR OH : rot 25:sc= 1.32 USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 0.0601 (180deg=-0.216) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0.188 (180deg=0.0313) USER MOD Single : A 28 TYR OH : rot 43:sc= 0.0918 USER MOD Single : A 32 HIS : no HE2:sc= -1 K(o=-1,f=-3.3!) USER MOD Single : A 35 THR OG1 : rot 20:sc= 1.16 USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= 1.23 (180deg=0.929) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= 0.976 K(o=0.98,f=-3.3!) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 57 SER OG : rot 180:sc= -0.0675 USER MOD Single : A 59 LYS NZ :NH3+ 173:sc= 0.646 (180deg=0.282) USER MOD Single : A 61 ASN : amide:sc= -0.172 K(o=-0.17,f=-5.9!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.924 5.160 12.217 1.00 0.65 N ATOM 2 CA ARG A 1 -3.197 5.582 11.008 1.00 0.46 C ATOM 3 C ARG A 1 -4.214 5.808 9.898 1.00 0.45 C ATOM 4 O ARG A 1 -5.291 5.220 9.961 1.00 0.64 O ATOM 5 CB ARG A 1 -2.164 4.508 10.622 1.00 0.62 C ATOM 6 CG ARG A 1 -1.335 4.836 9.377 1.00 1.35 C ATOM 7 CD ARG A 1 -0.495 6.096 9.600 1.00 0.74 C ATOM 8 NE ARG A 1 0.927 5.809 9.442 1.00 0.88 N ATOM 9 CZ ARG A 1 1.913 6.566 9.931 1.00 1.70 C ATOM 10 NH1 ARG A 1 1.700 7.841 10.274 1.00 2.48 N ATOM 11 NH2 ARG A 1 3.106 5.988 10.064 1.00 2.04 N ATOM 0 H1 ARG A 1 -3.343 5.355 13.057 1.00 0.65 H new ATOM 0 H2 ARG A 1 -4.819 5.686 12.285 1.00 0.65 H new ATOM 0 H3 ARG A 1 -4.124 4.141 12.164 1.00 0.65 H new ATOM 0 HA ARG A 1 -2.652 6.510 11.184 1.00 0.46 H new ATOM 0 HB2 ARG A 1 -1.487 4.355 11.463 1.00 0.62 H new ATOM 0 HB3 ARG A 1 -2.685 3.565 10.457 1.00 0.62 H new ATOM 0 HG2 ARG A 1 -0.683 3.996 9.137 1.00 1.35 H new ATOM 0 HG3 ARG A 1 -1.996 4.980 8.522 1.00 1.35 H new ATOM 0 HD2 ARG A 1 -0.795 6.868 8.891 1.00 0.74 H new ATOM 0 HD3 ARG A 1 -0.682 6.490 10.599 1.00 0.74 H new ATOM 0 HE ARG A 1 1.186 4.971 8.921 1.00 0.88 H new ATOM 0 HH11 ARG A 1 0.772 8.251 10.164 1.00 2.48 H new ATOM 0 HH12 ARG A 1 2.465 8.404 10.646 1.00 2.48 H new ATOM 0 HH21 ARG A 1 3.232 5.012 9.797 1.00 2.04 H new ATOM 0 HH22 ARG A 1 3.893 6.522 10.433 1.00 2.04 H new ATOM 25 N ILE A 2 -3.912 6.664 8.919 1.00 0.43 N ATOM 26 CA ILE A 2 -4.771 6.876 7.766 1.00 0.48 C ATOM 27 C ILE A 2 -3.932 6.719 6.506 1.00 0.54 C ATOM 28 O ILE A 2 -2.811 7.226 6.426 1.00 0.61 O ATOM 29 CB ILE A 2 -5.432 8.259 7.836 1.00 0.62 C ATOM 30 CG1 ILE A 2 -6.128 8.413 9.201 1.00 0.77 C ATOM 31 CG2 ILE A 2 -6.428 8.440 6.679 1.00 0.72 C ATOM 32 CD1 ILE A 2 -7.096 9.592 9.249 1.00 1.59 C ATOM 0 H ILE A 2 -3.062 7.228 8.909 1.00 0.43 H new ATOM 0 HA ILE A 2 -5.574 6.139 7.754 1.00 0.48 H new ATOM 0 HB ILE A 2 -4.673 9.035 7.736 1.00 0.62 H new ATOM 0 HG12 ILE A 2 -6.670 7.496 9.431 1.00 0.77 H new ATOM 0 HG13 ILE A 2 -5.372 8.540 9.976 1.00 0.77 H new ATOM 0 HG21 ILE A 2 -6.887 9.426 6.745 1.00 0.72 H new ATOM 0 HG22 ILE A 2 -5.902 8.347 5.729 1.00 0.72 H new ATOM 0 HG23 ILE A 2 -7.202 7.675 6.742 1.00 0.72 H new ATOM 0 HD11 ILE A 2 -7.554 9.647 10.237 1.00 1.59 H new ATOM 0 HD12 ILE A 2 -6.554 10.516 9.049 1.00 1.59 H new ATOM 0 HD13 ILE A 2 -7.872 9.456 8.496 1.00 1.59 H new ATOM 44 N CYS A 3 -4.494 6.026 5.520 1.00 0.60 N ATOM 45 CA CYS A 3 -3.875 5.828 4.224 1.00 0.73 C ATOM 46 C CYS A 3 -4.932 6.160 3.178 1.00 0.99 C ATOM 47 O CYS A 3 -6.006 6.680 3.494 1.00 1.57 O ATOM 48 CB CYS A 3 -3.435 4.364 4.064 1.00 0.80 C ATOM 49 SG CYS A 3 -2.724 3.498 5.483 1.00 1.45 S ATOM 0 H CYS A 3 -5.408 5.581 5.606 1.00 0.60 H new ATOM 0 HA CYS A 3 -2.993 6.460 4.115 1.00 0.73 H new ATOM 0 HB2 CYS A 3 -4.304 3.794 3.733 1.00 0.80 H new ATOM 0 HB3 CYS A 3 -2.703 4.327 3.257 1.00 0.80 H new ATOM 54 N TYR A 4 -4.664 5.767 1.936 1.00 0.71 N ATOM 55 CA TYR A 4 -5.708 5.511 0.968 1.00 0.96 C ATOM 56 C TYR A 4 -5.967 4.009 0.897 1.00 1.06 C ATOM 57 O TYR A 4 -5.106 3.216 1.271 1.00 1.09 O ATOM 58 CB TYR A 4 -5.287 6.048 -0.393 1.00 1.15 C ATOM 59 CG TYR A 4 -4.750 7.462 -0.346 1.00 0.71 C ATOM 60 CD1 TYR A 4 -5.642 8.548 -0.358 1.00 2.11 C ATOM 61 CD2 TYR A 4 -3.364 7.689 -0.264 1.00 1.76 C ATOM 62 CE1 TYR A 4 -5.147 9.863 -0.305 1.00 1.80 C ATOM 63 CE2 TYR A 4 -2.872 9.003 -0.234 1.00 2.20 C ATOM 64 CZ TYR A 4 -3.762 10.089 -0.235 1.00 1.04 C ATOM 65 OH TYR A 4 -3.276 11.360 -0.197 1.00 1.54 O ATOM 0 H TYR A 4 -3.719 5.620 1.580 1.00 0.71 H new ATOM 0 HA TYR A 4 -6.626 6.015 1.269 1.00 0.96 H new ATOM 0 HB2 TYR A 4 -4.524 5.392 -0.813 1.00 1.15 H new ATOM 0 HB3 TYR A 4 -6.142 6.015 -1.068 1.00 1.15 H new ATOM 0 HD1 TYR A 4 -6.707 8.373 -0.408 1.00 2.11 H new ATOM 0 HD2 TYR A 4 -2.680 6.854 -0.224 1.00 1.76 H new ATOM 0 HE1 TYR A 4 -5.831 10.699 -0.318 1.00 1.80 H new ATOM 0 HE2 TYR A 4 -1.807 9.179 -0.210 1.00 2.20 H new ATOM 0 HH TYR A 4 -2.298 11.335 -0.149 1.00 1.54 H new ATOM 75 N ASN A 5 -7.125 3.633 0.353 1.00 1.09 N ATOM 76 CA ASN A 5 -7.400 2.268 -0.115 1.00 0.97 C ATOM 77 C ASN A 5 -7.472 2.228 -1.648 1.00 0.70 C ATOM 78 O ASN A 5 -7.758 1.180 -2.227 1.00 0.92 O ATOM 79 CB ASN A 5 -8.724 1.767 0.471 1.00 1.17 C ATOM 80 CG ASN A 5 -9.894 2.594 -0.046 1.00 1.32 C ATOM 81 OD1 ASN A 5 -10.491 2.285 -1.071 1.00 2.14 O ATOM 82 ND2 ASN A 5 -10.199 3.684 0.647 1.00 2.01 N ATOM 0 H ASN A 5 -7.909 4.272 0.222 1.00 1.09 H new ATOM 0 HA ASN A 5 -6.588 1.622 0.219 1.00 0.97 H new ATOM 0 HB2 ASN A 5 -8.870 0.719 0.208 1.00 1.17 H new ATOM 0 HB3 ASN A 5 -8.688 1.820 1.559 1.00 1.17 H new ATOM 0 HD21 ASN A 5 -10.952 4.295 0.331 1.00 2.01 H new ATOM 0 HD22 ASN A 5 -9.681 3.910 1.496 1.00 2.01 H new ATOM 89 N HIS A 6 -7.263 3.378 -2.301 1.00 0.88 N ATOM 90 CA HIS A 6 -7.538 3.537 -3.719 1.00 0.92 C ATOM 91 C HIS A 6 -6.640 2.636 -4.560 1.00 0.93 C ATOM 92 O HIS A 6 -5.584 2.209 -4.105 1.00 1.10 O ATOM 93 CB HIS A 6 -7.449 5.015 -4.122 1.00 1.09 C ATOM 94 CG HIS A 6 -6.080 5.665 -3.973 1.00 1.07 C ATOM 95 ND1 HIS A 6 -5.817 6.871 -3.346 1.00 2.45 N ATOM 96 CD2 HIS A 6 -4.897 5.229 -4.513 1.00 1.30 C ATOM 97 CE1 HIS A 6 -4.504 7.138 -3.482 1.00 1.86 C ATOM 98 NE2 HIS A 6 -3.922 6.149 -4.183 1.00 1.08 N ATOM 0 H HIS A 6 -6.898 4.219 -1.854 1.00 0.88 H new ATOM 0 HA HIS A 6 -8.561 3.215 -3.917 1.00 0.92 H new ATOM 0 HB2 HIS A 6 -7.762 5.107 -5.162 1.00 1.09 H new ATOM 0 HB3 HIS A 6 -8.164 5.578 -3.523 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -4.754 4.329 -5.092 1.00 1.30 H new ATOM 0 HE1 HIS A 6 -3.999 8.008 -3.090 1.00 1.86 H new ATOM 0 HE2 HIS A 6 -2.934 6.089 -4.428 1.00 1.08 H new ATOM 107 N GLN A 7 -7.042 2.366 -5.796 1.00 1.11 N ATOM 108 CA GLN A 7 -6.544 1.229 -6.553 1.00 0.99 C ATOM 109 C GLN A 7 -6.616 1.543 -8.042 1.00 0.72 C ATOM 110 O GLN A 7 -6.943 2.672 -8.413 1.00 1.03 O ATOM 111 CB GLN A 7 -7.431 0.026 -6.178 1.00 1.60 C ATOM 112 CG GLN A 7 -6.717 -0.868 -5.169 1.00 3.00 C ATOM 113 CD GLN A 7 -7.692 -1.813 -4.488 1.00 3.57 C ATOM 114 OE1 GLN A 7 -7.896 -2.934 -4.939 1.00 3.70 O ATOM 115 NE2 GLN A 7 -8.308 -1.363 -3.400 1.00 4.61 N ATOM 0 H GLN A 7 -7.724 2.932 -6.301 1.00 1.11 H new ATOM 0 HA GLN A 7 -5.502 1.005 -6.323 1.00 0.99 H new ATOM 0 HB2 GLN A 7 -8.373 0.378 -5.758 1.00 1.60 H new ATOM 0 HB3 GLN A 7 -7.675 -0.547 -7.073 1.00 1.60 H new ATOM 0 HG2 GLN A 7 -5.941 -1.443 -5.674 1.00 3.00 H new ATOM 0 HG3 GLN A 7 -6.220 -0.251 -4.420 1.00 3.00 H new ATOM 0 HE21 GLN A 7 -8.112 -0.423 -3.055 1.00 4.61 H new ATOM 0 HE22 GLN A 7 -8.977 -1.957 -2.910 1.00 4.61 H new ATOM 124 N SER A 8 -6.380 0.537 -8.890 1.00 0.99 N ATOM 125 CA SER A 8 -6.820 0.567 -10.280 1.00 1.66 C ATOM 126 C SER A 8 -8.357 0.623 -10.345 1.00 2.29 C ATOM 127 O SER A 8 -9.000 -0.341 -10.754 1.00 2.60 O ATOM 128 CB SER A 8 -6.322 -0.666 -11.033 1.00 2.01 C ATOM 129 OG SER A 8 -5.009 -0.440 -11.492 1.00 1.60 O ATOM 0 H SER A 8 -5.881 -0.314 -8.630 1.00 0.99 H new ATOM 0 HA SER A 8 -6.403 1.457 -10.751 1.00 1.66 H new ATOM 0 HB2 SER A 8 -6.345 -1.538 -10.379 1.00 2.01 H new ATOM 0 HB3 SER A 8 -6.980 -0.881 -11.875 1.00 2.01 H new ATOM 0 HG SER A 8 -4.987 -0.511 -12.469 1.00 1.60 H new ATOM 135 N THR A 9 -8.954 1.732 -9.917 1.00 2.83 N ATOM 136 CA THR A 9 -10.397 1.896 -9.815 1.00 3.66 C ATOM 137 C THR A 9 -10.745 3.371 -9.619 1.00 2.66 C ATOM 138 O THR A 9 -11.484 3.753 -8.716 1.00 3.65 O ATOM 139 CB THR A 9 -10.990 0.968 -8.733 1.00 5.20 C ATOM 140 OG1 THR A 9 -12.403 0.968 -8.773 1.00 6.27 O ATOM 141 CG2 THR A 9 -10.527 1.338 -7.320 1.00 6.60 C ATOM 0 H THR A 9 -8.434 2.559 -9.625 1.00 2.83 H new ATOM 0 HA THR A 9 -10.864 1.586 -10.750 1.00 3.66 H new ATOM 0 HB THR A 9 -10.619 -0.031 -8.962 1.00 5.20 H new ATOM 0 HG1 THR A 9 -12.733 1.887 -8.690 1.00 6.27 H new ATOM 0 HG21 THR A 9 -10.974 0.653 -6.600 1.00 6.60 H new ATOM 0 HG22 THR A 9 -9.441 1.267 -7.263 1.00 6.60 H new ATOM 0 HG23 THR A 9 -10.836 2.358 -7.091 1.00 6.60 H new ATOM 149 N THR A 10 -10.298 4.206 -10.556 1.00 1.46 N ATOM 150 CA THR A 10 -10.954 5.489 -10.772 1.00 1.59 C ATOM 151 C THR A 10 -10.748 6.432 -9.578 1.00 1.26 C ATOM 152 O THR A 10 -9.714 6.382 -8.912 1.00 1.04 O ATOM 153 CB THR A 10 -12.429 5.257 -11.196 1.00 2.98 C ATOM 154 OG1 THR A 10 -13.311 5.207 -10.093 1.00 3.98 O ATOM 155 CG2 THR A 10 -12.638 3.974 -12.016 1.00 2.99 C ATOM 0 H THR A 10 -9.501 4.021 -11.165 1.00 1.46 H new ATOM 0 HA THR A 10 -10.488 6.018 -11.603 1.00 1.59 H new ATOM 0 HB THR A 10 -12.657 6.121 -11.820 1.00 2.98 H new ATOM 0 HG1 THR A 10 -12.903 4.685 -9.371 1.00 3.98 H new ATOM 0 HG21 THR A 10 -13.692 3.877 -12.277 1.00 2.99 H new ATOM 0 HG22 THR A 10 -12.041 4.023 -12.927 1.00 2.99 H new ATOM 0 HG23 THR A 10 -12.329 3.111 -11.426 1.00 2.99 H new ATOM 163 N ARG A 11 -11.717 7.319 -9.341 1.00 1.47 N ATOM 164 CA ARG A 11 -11.700 8.255 -8.227 1.00 1.36 C ATOM 165 C ARG A 11 -11.385 7.531 -6.917 1.00 1.23 C ATOM 166 O ARG A 11 -11.919 6.463 -6.627 1.00 1.57 O ATOM 167 CB ARG A 11 -13.018 9.032 -8.124 1.00 1.92 C ATOM 168 CG ARG A 11 -12.902 10.131 -7.054 1.00 2.00 C ATOM 169 CD ARG A 11 -14.114 11.066 -7.078 1.00 2.61 C ATOM 170 NE ARG A 11 -14.132 11.905 -8.288 1.00 3.72 N ATOM 171 CZ ARG A 11 -13.420 13.031 -8.462 1.00 5.12 C ATOM 172 NH1 ARG A 11 -12.575 13.441 -7.508 1.00 5.73 N ATOM 173 NH2 ARG A 11 -13.552 13.741 -9.588 1.00 6.48 N ATOM 0 H ARG A 11 -12.546 7.404 -9.930 1.00 1.47 H new ATOM 0 HA ARG A 11 -10.909 8.981 -8.415 1.00 1.36 H new ATOM 0 HB2 ARG A 11 -13.263 9.477 -9.088 1.00 1.92 H new ATOM 0 HB3 ARG A 11 -13.831 8.352 -7.871 1.00 1.92 H new ATOM 0 HG2 ARG A 11 -12.813 9.673 -6.069 1.00 2.00 H new ATOM 0 HG3 ARG A 11 -11.992 10.708 -7.220 1.00 2.00 H new ATOM 0 HD2 ARG A 11 -15.029 10.476 -7.031 1.00 2.61 H new ATOM 0 HD3 ARG A 11 -14.099 11.703 -6.194 1.00 2.61 H new ATOM 0 HE ARG A 11 -14.734 11.607 -9.056 1.00 3.72 H new ATOM 0 HH11 ARG A 11 -12.472 12.899 -6.650 1.00 5.73 H new ATOM 0 HH12 ARG A 11 -12.034 14.296 -7.639 1.00 5.73 H new ATOM 0 HH21 ARG A 11 -14.194 13.428 -10.316 1.00 6.48 H new ATOM 0 HH22 ARG A 11 -13.011 14.596 -9.718 1.00 6.48 H new ATOM 187 N ALA A 12 -10.496 8.137 -6.135 1.00 1.07 N ATOM 188 CA ALA A 12 -9.938 7.533 -4.948 1.00 1.25 C ATOM 189 C ALA A 12 -10.800 7.828 -3.730 1.00 1.16 C ATOM 190 O ALA A 12 -11.576 8.782 -3.721 1.00 1.37 O ATOM 191 CB ALA A 12 -8.525 8.080 -4.751 1.00 1.47 C ATOM 0 H ALA A 12 -10.143 9.076 -6.319 1.00 1.07 H new ATOM 0 HA ALA A 12 -9.906 6.450 -5.068 1.00 1.25 H new ATOM 0 HB1 ALA A 12 -8.084 7.636 -3.858 1.00 1.47 H new ATOM 0 HB2 ALA A 12 -7.914 7.832 -5.619 1.00 1.47 H new ATOM 0 HB3 ALA A 12 -8.567 9.163 -4.635 1.00 1.47 H new ATOM 197 N THR A 13 -10.610 7.021 -2.685 1.00 1.12 N ATOM 198 CA THR A 13 -11.204 7.223 -1.382 1.00 1.18 C ATOM 199 C THR A 13 -10.109 6.989 -0.337 1.00 1.12 C ATOM 200 O THR A 13 -9.099 6.335 -0.624 1.00 1.14 O ATOM 201 CB THR A 13 -12.400 6.274 -1.207 1.00 1.63 C ATOM 202 OG1 THR A 13 -11.964 4.950 -1.010 1.00 2.11 O ATOM 203 CG2 THR A 13 -13.310 6.262 -2.438 1.00 1.26 C ATOM 0 H THR A 13 -10.021 6.189 -2.733 1.00 1.12 H new ATOM 0 HA THR A 13 -11.591 8.235 -1.265 1.00 1.18 H new ATOM 0 HB THR A 13 -12.950 6.642 -0.341 1.00 1.63 H new ATOM 0 HG1 THR A 13 -12.741 4.363 -0.899 1.00 2.11 H new ATOM 0 HG21 THR A 13 -14.141 5.578 -2.269 1.00 1.26 H new ATOM 0 HG22 THR A 13 -13.696 7.266 -2.615 1.00 1.26 H new ATOM 0 HG23 THR A 13 -12.741 5.934 -3.308 1.00 1.26 H new ATOM 211 N THR A 14 -10.301 7.545 0.857 1.00 1.15 N ATOM 212 CA THR A 14 -9.447 7.339 2.012 1.00 1.11 C ATOM 213 C THR A 14 -10.107 6.336 2.950 1.00 1.01 C ATOM 214 O THR A 14 -11.301 6.065 2.829 1.00 0.96 O ATOM 215 CB THR A 14 -9.244 8.694 2.701 1.00 1.21 C ATOM 216 OG1 THR A 14 -10.482 9.379 2.777 1.00 1.26 O ATOM 217 CG2 THR A 14 -8.270 9.541 1.882 1.00 1.27 C ATOM 0 H THR A 14 -11.083 8.171 1.048 1.00 1.15 H new ATOM 0 HA THR A 14 -8.477 6.938 1.719 1.00 1.11 H new ATOM 0 HB THR A 14 -8.847 8.528 3.703 1.00 1.21 H new ATOM 0 HG1 THR A 14 -10.351 10.244 3.219 1.00 1.26 H new ATOM 0 HG21 THR A 14 -8.125 10.504 2.371 1.00 1.27 H new ATOM 0 HG22 THR A 14 -7.313 9.025 1.807 1.00 1.27 H new ATOM 0 HG23 THR A 14 -8.676 9.699 0.883 1.00 1.27 H new ATOM 225 N LYS A 15 -9.341 5.795 3.899 1.00 1.08 N ATOM 226 CA LYS A 15 -9.879 4.998 4.988 1.00 1.00 C ATOM 227 C LYS A 15 -8.836 4.929 6.099 1.00 0.83 C ATOM 228 O LYS A 15 -7.700 5.379 5.926 1.00 0.87 O ATOM 229 CB LYS A 15 -10.323 3.605 4.500 1.00 1.13 C ATOM 230 CG LYS A 15 -11.838 3.425 4.676 1.00 2.20 C ATOM 231 CD LYS A 15 -12.291 2.078 4.098 1.00 2.45 C ATOM 232 CE LYS A 15 -13.823 1.955 4.070 1.00 3.87 C ATOM 233 NZ LYS A 15 -14.419 1.972 5.422 1.00 4.56 N ATOM 0 H LYS A 15 -8.327 5.901 3.928 1.00 1.08 H new ATOM 0 HA LYS A 15 -10.779 5.468 5.385 1.00 1.00 H new ATOM 0 HB2 LYS A 15 -10.057 3.480 3.450 1.00 1.13 H new ATOM 0 HB3 LYS A 15 -9.793 2.833 5.058 1.00 1.13 H new ATOM 0 HG2 LYS A 15 -12.096 3.478 5.734 1.00 2.20 H new ATOM 0 HG3 LYS A 15 -12.367 4.237 4.178 1.00 2.20 H new ATOM 0 HD2 LYS A 15 -11.899 1.966 3.087 1.00 2.45 H new ATOM 0 HD3 LYS A 15 -11.872 1.267 4.694 1.00 2.45 H new ATOM 0 HE2 LYS A 15 -14.239 2.774 3.483 1.00 3.87 H new ATOM 0 HE3 LYS A 15 -14.100 1.029 3.566 1.00 3.87 H new ATOM 0 HZ1 LYS A 15 -15.453 1.886 5.347 1.00 4.56 H new ATOM 0 HZ2 LYS A 15 -14.045 1.175 5.976 1.00 4.56 H new ATOM 0 HZ3 LYS A 15 -14.179 2.866 5.896 1.00 4.56 H new ATOM 247 N SER A 16 -9.257 4.390 7.243 1.00 0.70 N ATOM 248 CA SER A 16 -8.428 4.285 8.432 1.00 0.67 C ATOM 249 C SER A 16 -7.613 2.993 8.368 1.00 0.67 C ATOM 250 O SER A 16 -7.896 2.112 7.557 1.00 0.85 O ATOM 251 CB SER A 16 -9.313 4.325 9.684 1.00 0.74 C ATOM 252 OG SER A 16 -8.511 4.403 10.847 1.00 0.79 O ATOM 0 H SER A 16 -10.196 4.011 7.366 1.00 0.70 H new ATOM 0 HA SER A 16 -7.736 5.126 8.481 1.00 0.67 H new ATOM 0 HB2 SER A 16 -9.983 5.183 9.637 1.00 0.74 H new ATOM 0 HB3 SER A 16 -9.939 3.434 9.724 1.00 0.74 H new ATOM 0 HG SER A 16 -9.086 4.430 11.640 1.00 0.79 H new ATOM 258 N CYS A 17 -6.596 2.901 9.221 1.00 0.66 N ATOM 259 CA CYS A 17 -5.639 1.810 9.271 1.00 0.79 C ATOM 260 C CYS A 17 -5.048 1.746 10.678 1.00 0.63 C ATOM 261 O CYS A 17 -4.852 2.782 11.320 1.00 0.63 O ATOM 262 CB CYS A 17 -4.554 2.072 8.230 1.00 1.24 C ATOM 263 SG CYS A 17 -3.006 1.168 8.451 1.00 2.35 S ATOM 0 H CYS A 17 -6.413 3.617 9.924 1.00 0.66 H new ATOM 0 HA CYS A 17 -6.115 0.855 9.049 1.00 0.79 H new ATOM 0 HB2 CYS A 17 -4.956 1.828 7.247 1.00 1.24 H new ATOM 0 HB3 CYS A 17 -4.331 3.139 8.228 1.00 1.24 H new ATOM 268 N GLU A 20 -4.799 0.531 11.165 1.00 0.66 N ATOM 269 CA GLU A 20 -4.255 0.290 12.490 1.00 0.65 C ATOM 270 C GLU A 20 -2.727 0.202 12.430 1.00 0.49 C ATOM 271 O GLU A 20 -2.044 0.717 13.314 1.00 0.58 O ATOM 272 CB GLU A 20 -4.908 -0.970 13.069 1.00 0.93 C ATOM 273 CG GLU A 20 -4.425 -2.267 12.408 1.00 1.04 C ATOM 274 CD GLU A 20 -5.242 -3.449 12.903 1.00 1.92 C ATOM 275 OE1 GLU A 20 -4.837 -4.024 13.934 1.00 3.15 O ATOM 276 OE2 GLU A 20 -6.275 -3.723 12.256 1.00 2.60 O ATOM 0 H GLU A 20 -4.974 -0.324 10.637 1.00 0.66 H new ATOM 0 HA GLU A 20 -4.484 1.121 13.158 1.00 0.65 H new ATOM 0 HB2 GLU A 20 -4.702 -1.018 14.138 1.00 0.93 H new ATOM 0 HB3 GLU A 20 -5.989 -0.894 12.956 1.00 0.93 H new ATOM 0 HG2 GLU A 20 -4.512 -2.185 11.325 1.00 1.04 H new ATOM 0 HG3 GLU A 20 -3.370 -2.426 12.632 1.00 1.04 H new ATOM 283 N GLU A 21 -2.195 -0.437 11.382 1.00 0.49 N ATOM 284 CA GLU A 21 -0.763 -0.587 11.200 1.00 0.47 C ATOM 285 C GLU A 21 -0.105 0.774 10.995 1.00 0.46 C ATOM 286 O GLU A 21 -0.747 1.762 10.636 1.00 0.44 O ATOM 287 CB GLU A 21 -0.444 -1.540 10.041 1.00 0.63 C ATOM 288 CG GLU A 21 -0.964 -2.957 10.323 1.00 1.02 C ATOM 289 CD GLU A 21 -0.356 -4.009 9.404 1.00 2.00 C ATOM 290 OE1 GLU A 21 0.891 -4.107 9.396 1.00 2.87 O ATOM 291 OE2 GLU A 21 -1.141 -4.677 8.700 1.00 2.97 O ATOM 0 H GLU A 21 -2.753 -0.862 10.641 1.00 0.49 H new ATOM 0 HA GLU A 21 -0.351 -1.031 12.106 1.00 0.47 H new ATOM 0 HB2 GLU A 21 -0.893 -1.162 9.123 1.00 0.63 H new ATOM 0 HB3 GLU A 21 0.634 -1.571 9.880 1.00 0.63 H new ATOM 0 HG2 GLU A 21 -0.747 -3.218 11.359 1.00 1.02 H new ATOM 0 HG3 GLU A 21 -2.048 -2.969 10.212 1.00 1.02 H new ATOM 298 N ASN A 22 1.203 0.825 11.228 1.00 0.64 N ATOM 299 CA ASN A 22 1.975 2.048 11.087 1.00 0.72 C ATOM 300 C ASN A 22 2.205 2.378 9.618 1.00 0.57 C ATOM 301 O ASN A 22 2.361 3.552 9.276 1.00 0.56 O ATOM 302 CB ASN A 22 3.322 1.904 11.798 1.00 1.16 C ATOM 303 CG ASN A 22 4.175 0.828 11.134 1.00 2.93 C ATOM 304 OD1 ASN A 22 3.847 -0.350 11.222 1.00 4.39 O ATOM 305 ND2 ASN A 22 5.240 1.215 10.437 1.00 3.39 N ATOM 0 H ASN A 22 1.754 0.018 11.520 1.00 0.64 H new ATOM 0 HA ASN A 22 1.409 2.861 11.542 1.00 0.72 H new ATOM 0 HB2 ASN A 22 3.851 2.857 11.779 1.00 1.16 H new ATOM 0 HB3 ASN A 22 3.160 1.650 12.846 1.00 1.16 H new ATOM 0 HD21 ASN A 22 5.813 0.523 9.954 1.00 3.39 H new ATOM 0 HD22 ASN A 22 5.484 2.204 10.385 1.00 3.39 H new ATOM 312 N SER A 23 2.298 1.360 8.766 1.00 0.57 N ATOM 313 CA SER A 23 2.710 1.503 7.386 1.00 0.54 C ATOM 314 C SER A 23 1.513 1.380 6.462 1.00 0.51 C ATOM 315 O SER A 23 0.468 0.842 6.833 1.00 0.57 O ATOM 316 CB SER A 23 3.766 0.440 7.054 1.00 0.66 C ATOM 317 OG SER A 23 3.674 -0.644 7.964 1.00 1.17 O ATOM 0 H SER A 23 2.084 0.398 9.027 1.00 0.57 H new ATOM 0 HA SER A 23 3.147 2.491 7.241 1.00 0.54 H new ATOM 0 HB2 SER A 23 3.623 0.081 6.035 1.00 0.66 H new ATOM 0 HB3 SER A 23 4.762 0.880 7.101 1.00 0.66 H new ATOM 0 HG SER A 23 4.351 -1.316 7.742 1.00 1.17 H new ATOM 323 N CYS A 24 1.698 1.857 5.234 1.00 0.52 N ATOM 324 CA CYS A 24 0.788 1.541 4.151 1.00 0.53 C ATOM 325 C CYS A 24 1.640 1.244 2.928 1.00 0.53 C ATOM 326 O CYS A 24 2.769 1.738 2.842 1.00 0.71 O ATOM 327 CB CYS A 24 -0.218 2.673 3.911 1.00 0.84 C ATOM 328 SG CYS A 24 -0.675 3.744 5.307 1.00 0.75 S ATOM 0 H CYS A 24 2.473 2.465 4.970 1.00 0.52 H new ATOM 0 HA CYS A 24 0.179 0.671 4.396 1.00 0.53 H new ATOM 0 HB2 CYS A 24 0.183 3.310 3.123 1.00 0.84 H new ATOM 0 HB3 CYS A 24 -1.133 2.225 3.524 1.00 0.84 H new ATOM 333 N TYR A 25 1.130 0.409 2.015 1.00 0.47 N ATOM 334 CA TYR A 25 1.947 -0.159 0.957 1.00 0.39 C ATOM 335 C TYR A 25 1.345 0.126 -0.418 1.00 0.37 C ATOM 336 O TYR A 25 0.170 0.499 -0.559 1.00 0.43 O ATOM 337 CB TYR A 25 2.158 -1.659 1.215 1.00 0.45 C ATOM 338 CG TYR A 25 0.995 -2.540 0.800 1.00 0.48 C ATOM 339 CD1 TYR A 25 0.910 -2.991 -0.529 1.00 2.06 C ATOM 340 CD2 TYR A 25 -0.017 -2.873 1.718 1.00 1.77 C ATOM 341 CE1 TYR A 25 -0.209 -3.723 -0.958 1.00 2.21 C ATOM 342 CE2 TYR A 25 -1.100 -3.672 1.305 1.00 1.70 C ATOM 343 CZ TYR A 25 -1.202 -4.088 -0.036 1.00 0.80 C ATOM 344 OH TYR A 25 -2.261 -4.843 -0.446 1.00 1.05 O ATOM 0 H TYR A 25 0.153 0.116 1.995 1.00 0.47 H new ATOM 0 HA TYR A 25 2.927 0.318 0.961 1.00 0.39 H new ATOM 0 HB2 TYR A 25 3.051 -1.984 0.682 1.00 0.45 H new ATOM 0 HB3 TYR A 25 2.349 -1.808 2.278 1.00 0.45 H new ATOM 0 HD1 TYR A 25 1.709 -2.774 -1.223 1.00 2.06 H new ATOM 0 HD2 TYR A 25 0.036 -2.517 2.736 1.00 1.77 H new ATOM 0 HE1 TYR A 25 -0.305 -4.005 -1.996 1.00 2.21 H new ATOM 0 HE2 TYR A 25 -1.855 -3.967 2.019 1.00 1.70 H new ATOM 0 HH TYR A 25 -2.006 -5.362 -1.237 1.00 1.05 H new ATOM 354 N LYS A 26 2.168 -0.053 -1.448 1.00 0.38 N ATOM 355 CA LYS A 26 1.745 0.083 -2.821 1.00 0.33 C ATOM 356 C LYS A 26 2.430 -0.981 -3.658 1.00 0.46 C ATOM 357 O LYS A 26 3.634 -1.181 -3.520 1.00 0.56 O ATOM 358 CB LYS A 26 2.045 1.511 -3.283 1.00 0.45 C ATOM 359 CG LYS A 26 1.693 1.710 -4.758 1.00 0.85 C ATOM 360 CD LYS A 26 1.543 3.202 -5.057 1.00 1.44 C ATOM 361 CE LYS A 26 1.186 3.420 -6.532 1.00 1.52 C ATOM 362 NZ LYS A 26 0.656 4.779 -6.755 1.00 2.48 N ATOM 0 H LYS A 26 3.152 -0.298 -1.342 1.00 0.38 H new ATOM 0 HA LYS A 26 0.672 -0.074 -2.933 1.00 0.33 H new ATOM 0 HB2 LYS A 26 1.480 2.217 -2.675 1.00 0.45 H new ATOM 0 HB3 LYS A 26 3.101 1.730 -3.127 1.00 0.45 H new ATOM 0 HG2 LYS A 26 2.471 1.280 -5.388 1.00 0.85 H new ATOM 0 HG3 LYS A 26 0.766 1.187 -4.994 1.00 0.85 H new ATOM 0 HD2 LYS A 26 0.768 3.630 -4.422 1.00 1.44 H new ATOM 0 HD3 LYS A 26 2.472 3.722 -4.821 1.00 1.44 H new ATOM 0 HE2 LYS A 26 2.070 3.265 -7.150 1.00 1.52 H new ATOM 0 HE3 LYS A 26 0.446 2.682 -6.843 1.00 1.52 H new ATOM 0 HZ1 LYS A 26 0.614 4.972 -7.776 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 -0.299 4.850 -6.349 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 1.279 5.474 -6.297 1.00 2.48 H new ATOM 376 N LYS A 27 1.645 -1.674 -4.490 1.00 0.57 N ATOM 377 CA LYS A 27 2.074 -2.842 -5.228 1.00 0.61 C ATOM 378 C LYS A 27 1.504 -2.732 -6.636 1.00 0.47 C ATOM 379 O LYS A 27 0.351 -2.328 -6.808 1.00 0.56 O ATOM 380 CB LYS A 27 1.592 -4.092 -4.488 1.00 0.85 C ATOM 381 CG LYS A 27 2.082 -5.375 -5.166 1.00 1.88 C ATOM 382 CD LYS A 27 1.510 -6.613 -4.465 1.00 1.74 C ATOM 383 CE LYS A 27 0.151 -6.990 -5.059 1.00 2.35 C ATOM 384 NZ LYS A 27 -0.636 -7.846 -4.152 1.00 3.05 N ATOM 0 H LYS A 27 0.672 -1.423 -4.665 1.00 0.57 H new ATOM 0 HA LYS A 27 3.159 -2.911 -5.304 1.00 0.61 H new ATOM 0 HB2 LYS A 27 1.948 -4.066 -3.458 1.00 0.85 H new ATOM 0 HB3 LYS A 27 0.503 -4.094 -4.448 1.00 0.85 H new ATOM 0 HG2 LYS A 27 1.784 -5.375 -6.214 1.00 1.88 H new ATOM 0 HG3 LYS A 27 3.171 -5.410 -5.145 1.00 1.88 H new ATOM 0 HD2 LYS A 27 2.202 -7.448 -4.569 1.00 1.74 H new ATOM 0 HD3 LYS A 27 1.405 -6.417 -3.398 1.00 1.74 H new ATOM 0 HE2 LYS A 27 -0.412 -6.083 -5.279 1.00 2.35 H new ATOM 0 HE3 LYS A 27 0.302 -7.509 -6.006 1.00 2.35 H new ATOM 0 HZ1 LYS A 27 -1.580 -8.006 -4.558 1.00 3.05 H new ATOM 0 HZ2 LYS A 27 -0.152 -8.759 -4.029 1.00 3.05 H new ATOM 0 HZ3 LYS A 27 -0.731 -7.378 -3.228 1.00 3.05 H new ATOM 398 N TYR A 28 2.343 -3.026 -7.628 1.00 0.48 N ATOM 399 CA TYR A 28 2.113 -2.673 -9.011 1.00 0.49 C ATOM 400 C TYR A 28 2.780 -3.715 -9.899 1.00 0.53 C ATOM 401 O TYR A 28 3.895 -4.156 -9.615 1.00 0.66 O ATOM 402 CB TYR A 28 2.703 -1.283 -9.272 1.00 0.54 C ATOM 403 CG TYR A 28 4.088 -1.047 -8.682 1.00 0.56 C ATOM 404 CD1 TYR A 28 4.219 -0.593 -7.357 1.00 1.49 C ATOM 405 CD2 TYR A 28 5.239 -1.351 -9.430 1.00 1.94 C ATOM 406 CE1 TYR A 28 5.491 -0.454 -6.775 1.00 1.54 C ATOM 407 CE2 TYR A 28 6.514 -1.194 -8.855 1.00 1.97 C ATOM 408 CZ TYR A 28 6.640 -0.760 -7.526 1.00 0.79 C ATOM 409 OH TYR A 28 7.876 -0.694 -6.954 1.00 1.02 O ATOM 0 H TYR A 28 3.219 -3.528 -7.480 1.00 0.48 H new ATOM 0 HA TYR A 28 1.046 -2.650 -9.232 1.00 0.49 H new ATOM 0 HB2 TYR A 28 2.752 -1.123 -10.349 1.00 0.54 H new ATOM 0 HB3 TYR A 28 2.021 -0.534 -8.869 1.00 0.54 H new ATOM 0 HD1 TYR A 28 3.337 -0.350 -6.783 1.00 1.49 H new ATOM 0 HD2 TYR A 28 5.145 -1.705 -10.446 1.00 1.94 H new ATOM 0 HE1 TYR A 28 5.586 -0.113 -5.755 1.00 1.54 H new ATOM 0 HE2 TYR A 28 7.398 -1.408 -9.438 1.00 1.97 H new ATOM 0 HH TYR A 28 7.846 -1.099 -6.062 1.00 1.02 H new ATOM 419 N TRP A 29 2.102 -4.095 -10.979 1.00 0.51 N ATOM 420 CA TRP A 29 2.627 -4.973 -12.004 1.00 0.59 C ATOM 421 C TRP A 29 1.955 -4.606 -13.319 1.00 0.57 C ATOM 422 O TRP A 29 0.968 -3.865 -13.320 1.00 0.58 O ATOM 423 CB TRP A 29 2.374 -6.432 -11.629 1.00 0.71 C ATOM 424 CG TRP A 29 0.939 -6.845 -11.531 1.00 0.76 C ATOM 425 CD1 TRP A 29 0.238 -7.506 -12.480 1.00 0.89 C ATOM 426 CD2 TRP A 29 0.010 -6.626 -10.430 1.00 0.76 C ATOM 427 NE1 TRP A 29 -1.055 -7.706 -12.046 1.00 0.98 N ATOM 428 CE2 TRP A 29 -1.251 -7.190 -10.781 1.00 0.89 C ATOM 429 CE3 TRP A 29 0.108 -6.008 -9.166 1.00 0.76 C ATOM 430 CZ2 TRP A 29 -2.360 -7.138 -9.923 1.00 0.96 C ATOM 431 CZ3 TRP A 29 -1.006 -5.916 -8.316 1.00 0.85 C ATOM 432 CH2 TRP A 29 -2.233 -6.494 -8.682 1.00 0.92 C ATOM 0 H TRP A 29 1.147 -3.789 -11.164 1.00 0.51 H new ATOM 0 HA TRP A 29 3.706 -4.853 -12.103 1.00 0.59 H new ATOM 0 HB2 TRP A 29 2.864 -7.066 -12.367 1.00 0.71 H new ATOM 0 HB3 TRP A 29 2.854 -6.629 -10.670 1.00 0.71 H new ATOM 0 HD1 TRP A 29 0.631 -7.828 -13.433 1.00 0.89 H new ATOM 0 HE1 TRP A 29 -1.777 -8.177 -12.592 1.00 0.98 H new ATOM 0 HE3 TRP A 29 1.055 -5.599 -8.847 1.00 0.76 H new ATOM 0 HZ2 TRP A 29 -3.298 -7.587 -10.213 1.00 0.96 H new ATOM 0 HZ3 TRP A 29 -0.919 -5.397 -7.373 1.00 0.85 H new ATOM 0 HH2 TRP A 29 -3.077 -6.443 -8.010 1.00 0.92 H new ATOM 443 N ARG A 30 2.523 -5.073 -14.431 1.00 0.67 N ATOM 444 CA ARG A 30 2.011 -4.830 -15.760 1.00 0.72 C ATOM 445 C ARG A 30 1.169 -6.023 -16.188 1.00 0.93 C ATOM 446 O ARG A 30 1.397 -7.142 -15.735 1.00 1.12 O ATOM 447 CB ARG A 30 3.169 -4.614 -16.731 1.00 0.96 C ATOM 448 CG ARG A 30 3.777 -3.206 -16.630 1.00 1.60 C ATOM 449 CD ARG A 30 4.533 -2.985 -15.315 1.00 3.00 C ATOM 450 NE ARG A 30 5.344 -1.762 -15.365 1.00 4.24 N ATOM 451 CZ ARG A 30 6.132 -1.333 -14.365 1.00 5.41 C ATOM 452 NH1 ARG A 30 6.199 -2.030 -13.224 1.00 5.60 N ATOM 453 NH2 ARG A 30 6.847 -0.214 -14.514 1.00 6.78 N ATOM 0 H ARG A 30 3.370 -5.642 -14.422 1.00 0.67 H new ATOM 0 HA ARG A 30 1.392 -3.933 -15.763 1.00 0.72 H new ATOM 0 HB2 ARG A 30 3.944 -5.354 -16.535 1.00 0.96 H new ATOM 0 HB3 ARG A 30 2.819 -4.781 -17.750 1.00 0.96 H new ATOM 0 HG2 ARG A 30 4.457 -3.047 -17.467 1.00 1.60 H new ATOM 0 HG3 ARG A 30 2.983 -2.464 -16.718 1.00 1.60 H new ATOM 0 HD2 ARG A 30 3.822 -2.919 -14.491 1.00 3.00 H new ATOM 0 HD3 ARG A 30 5.176 -3.842 -15.114 1.00 3.00 H new ATOM 0 HE ARG A 30 5.307 -1.201 -16.216 1.00 4.24 H new ATOM 0 HH11 ARG A 30 5.653 -2.884 -13.116 1.00 5.60 H new ATOM 0 HH12 ARG A 30 6.796 -1.707 -12.463 1.00 5.60 H new ATOM 0 HH21 ARG A 30 6.794 0.313 -15.386 1.00 6.78 H new ATOM 0 HH22 ARG A 30 7.446 0.113 -13.756 1.00 6.78 H new ATOM 467 N ASP A 31 0.206 -5.752 -17.064 1.00 1.12 N ATOM 468 CA ASP A 31 -0.744 -6.730 -17.568 1.00 1.43 C ATOM 469 C ASP A 31 -0.451 -7.014 -19.040 1.00 1.80 C ATOM 470 O ASP A 31 0.106 -8.054 -19.395 1.00 2.78 O ATOM 471 CB ASP A 31 -2.164 -6.189 -17.353 1.00 1.96 C ATOM 472 CG ASP A 31 -3.175 -6.936 -18.206 1.00 2.86 C ATOM 473 OD1 ASP A 31 -3.263 -8.172 -18.047 1.00 3.56 O ATOM 474 OD2 ASP A 31 -3.772 -6.265 -19.075 1.00 3.66 O ATOM 0 H ASP A 31 0.064 -4.819 -17.452 1.00 1.12 H new ATOM 0 HA ASP A 31 -0.654 -7.675 -17.031 1.00 1.43 H new ATOM 0 HB2 ASP A 31 -2.435 -6.280 -16.301 1.00 1.96 H new ATOM 0 HB3 ASP A 31 -2.192 -5.127 -17.598 1.00 1.96 H new ATOM 479 N HIS A 32 -0.866 -6.096 -19.914 1.00 1.99 N ATOM 480 CA HIS A 32 -0.772 -6.242 -21.360 1.00 2.55 C ATOM 481 C HIS A 32 -0.256 -4.937 -21.959 1.00 3.02 C ATOM 482 O HIS A 32 0.792 -4.928 -22.599 1.00 4.04 O ATOM 483 CB HIS A 32 -2.136 -6.656 -21.940 1.00 2.84 C ATOM 484 CG HIS A 32 -2.662 -7.976 -21.420 1.00 3.35 C ATOM 485 ND1 HIS A 32 -1.900 -9.004 -20.894 1.00 4.68 N ATOM 486 CD2 HIS A 32 -3.979 -8.278 -21.198 1.00 3.69 C ATOM 487 CE1 HIS A 32 -2.738 -9.917 -20.375 1.00 5.56 C ATOM 488 NE2 HIS A 32 -4.005 -9.495 -20.544 1.00 4.95 N ATOM 0 H HIS A 32 -1.286 -5.212 -19.626 1.00 1.99 H new ATOM 0 HA HIS A 32 -0.067 -7.032 -21.617 1.00 2.55 H new ATOM 0 HB2 HIS A 32 -2.864 -5.876 -21.717 1.00 2.84 H new ATOM 0 HB3 HIS A 32 -2.053 -6.714 -23.025 1.00 2.84 H new ATOM 0 HD1 HIS A 32 -0.882 -9.059 -20.899 1.00 4.68 H new ATOM 0 HD2 HIS A 32 -4.833 -7.680 -21.480 1.00 3.69 H new ATOM 0 HE1 HIS A 32 -2.443 -10.840 -19.899 1.00 5.56 H new ATOM 497 N ARG A 33 -0.980 -3.834 -21.745 1.00 2.71 N ATOM 498 CA ARG A 33 -0.542 -2.495 -22.135 1.00 3.15 C ATOM 499 C ARG A 33 -0.891 -1.489 -21.040 1.00 2.45 C ATOM 500 O ARG A 33 -1.194 -0.334 -21.324 1.00 2.65 O ATOM 501 CB ARG A 33 -1.185 -2.090 -23.468 1.00 4.05 C ATOM 502 CG ARG A 33 -0.758 -3.020 -24.606 1.00 5.39 C ATOM 503 CD ARG A 33 -1.234 -2.456 -25.947 1.00 6.48 C ATOM 504 NE ARG A 33 -0.852 -3.334 -27.063 1.00 7.79 N ATOM 505 CZ ARG A 33 -1.557 -4.393 -27.492 1.00 8.68 C ATOM 506 NH1 ARG A 33 -2.642 -4.787 -26.816 1.00 8.56 N ATOM 507 NH2 ARG A 33 -1.174 -5.051 -28.592 1.00 10.19 N ATOM 0 H ARG A 33 -1.894 -3.848 -21.292 1.00 2.71 H new ATOM 0 HA ARG A 33 0.540 -2.503 -22.266 1.00 3.15 H new ATOM 0 HB2 ARG A 33 -2.270 -2.109 -23.370 1.00 4.05 H new ATOM 0 HB3 ARG A 33 -0.905 -1.065 -23.711 1.00 4.05 H new ATOM 0 HG2 ARG A 33 0.327 -3.128 -24.611 1.00 5.39 H new ATOM 0 HG3 ARG A 33 -1.176 -4.014 -24.451 1.00 5.39 H new ATOM 0 HD2 ARG A 33 -2.317 -2.337 -25.930 1.00 6.48 H new ATOM 0 HD3 ARG A 33 -0.807 -1.465 -26.099 1.00 6.48 H new ATOM 0 HE ARG A 33 0.018 -3.121 -27.550 1.00 7.79 H new ATOM 0 HH11 ARG A 33 -2.931 -4.283 -25.978 1.00 8.56 H new ATOM 0 HH12 ARG A 33 -3.180 -5.591 -27.139 1.00 8.56 H new ATOM 0 HH21 ARG A 33 -0.346 -4.748 -29.105 1.00 10.19 H new ATOM 0 HH22 ARG A 33 -1.710 -5.856 -28.918 1.00 10.19 H new ATOM 521 N GLY A 34 -0.865 -1.924 -19.781 1.00 1.83 N ATOM 522 CA GLY A 34 -1.216 -1.084 -18.656 1.00 1.41 C ATOM 523 C GLY A 34 -0.773 -1.774 -17.378 1.00 1.08 C ATOM 524 O GLY A 34 -0.348 -2.934 -17.417 1.00 1.24 O ATOM 0 H GLY A 34 -0.598 -2.873 -19.520 1.00 1.83 H new ATOM 0 HA2 GLY A 34 -0.735 -0.110 -18.746 1.00 1.41 H new ATOM 0 HA3 GLY A 34 -2.291 -0.907 -18.637 1.00 1.41 H new ATOM 528 N THR A 35 -0.846 -1.037 -16.266 1.00 0.95 N ATOM 529 CA THR A 35 -0.450 -1.492 -14.950 1.00 0.75 C ATOM 530 C THR A 35 -1.680 -1.657 -14.066 1.00 0.77 C ATOM 531 O THR A 35 -2.626 -0.878 -14.172 1.00 1.12 O ATOM 532 CB THR A 35 0.579 -0.516 -14.360 1.00 1.04 C ATOM 533 OG1 THR A 35 1.249 -1.095 -13.256 1.00 1.97 O ATOM 534 CG2 THR A 35 -0.033 0.822 -13.929 1.00 1.61 C ATOM 0 H THR A 35 -1.195 -0.078 -16.268 1.00 0.95 H new ATOM 0 HA THR A 35 0.028 -2.470 -15.014 1.00 0.75 H new ATOM 0 HB THR A 35 1.286 -0.312 -15.164 1.00 1.04 H new ATOM 0 HG1 THR A 35 1.158 -2.070 -13.293 1.00 1.97 H new ATOM 0 HG21 THR A 35 0.747 1.465 -13.521 1.00 1.61 H new ATOM 0 HG22 THR A 35 -0.489 1.308 -14.791 1.00 1.61 H new ATOM 0 HG23 THR A 35 -0.793 0.646 -13.167 1.00 1.61 H new ATOM 542 N ILE A 36 -1.650 -2.669 -13.198 1.00 0.58 N ATOM 543 CA ILE A 36 -2.688 -2.905 -12.212 1.00 0.70 C ATOM 544 C ILE A 36 -2.135 -2.463 -10.863 1.00 0.77 C ATOM 545 O ILE A 36 -1.065 -2.919 -10.458 1.00 0.83 O ATOM 546 CB ILE A 36 -3.107 -4.380 -12.229 1.00 0.79 C ATOM 547 CG1 ILE A 36 -3.510 -4.840 -13.644 1.00 1.29 C ATOM 548 CG2 ILE A 36 -4.241 -4.615 -11.219 1.00 1.19 C ATOM 549 CD1 ILE A 36 -4.654 -4.023 -14.257 1.00 1.90 C ATOM 0 H ILE A 36 -0.893 -3.352 -13.165 1.00 0.58 H new ATOM 0 HA ILE A 36 -3.591 -2.334 -12.430 1.00 0.70 H new ATOM 0 HB ILE A 36 -2.249 -4.984 -11.934 1.00 0.79 H new ATOM 0 HG12 ILE A 36 -2.640 -4.778 -14.298 1.00 1.29 H new ATOM 0 HG13 ILE A 36 -3.805 -5.889 -13.605 1.00 1.29 H new ATOM 0 HG21 ILE A 36 -4.533 -5.665 -11.237 1.00 1.19 H new ATOM 0 HG22 ILE A 36 -3.898 -4.351 -10.219 1.00 1.19 H new ATOM 0 HG23 ILE A 36 -5.098 -3.996 -11.484 1.00 1.19 H new ATOM 0 HD11 ILE A 36 -4.881 -4.405 -15.252 1.00 1.90 H new ATOM 0 HD12 ILE A 36 -5.539 -4.105 -13.626 1.00 1.90 H new ATOM 0 HD13 ILE A 36 -4.356 -2.977 -14.329 1.00 1.90 H new ATOM 561 N ILE A 37 -2.836 -1.537 -10.207 1.00 0.83 N ATOM 562 CA ILE A 37 -2.421 -0.887 -8.984 1.00 0.79 C ATOM 563 C ILE A 37 -3.215 -1.479 -7.831 1.00 0.78 C ATOM 564 O ILE A 37 -4.436 -1.307 -7.777 1.00 1.00 O ATOM 565 CB ILE A 37 -2.672 0.628 -9.111 1.00 1.04 C ATOM 566 CG1 ILE A 37 -1.855 1.231 -10.267 1.00 1.19 C ATOM 567 CG2 ILE A 37 -2.339 1.327 -7.783 1.00 1.17 C ATOM 568 CD1 ILE A 37 -0.352 0.943 -10.172 1.00 1.22 C ATOM 0 H ILE A 37 -3.746 -1.213 -10.536 1.00 0.83 H new ATOM 0 HA ILE A 37 -1.359 -1.045 -8.799 1.00 0.79 H new ATOM 0 HB ILE A 37 -3.727 0.786 -9.337 1.00 1.04 H new ATOM 0 HG12 ILE A 37 -2.233 0.839 -11.211 1.00 1.19 H new ATOM 0 HG13 ILE A 37 -2.009 2.310 -10.286 1.00 1.19 H new ATOM 0 HG21 ILE A 37 -2.519 2.398 -7.880 1.00 1.17 H new ATOM 0 HG22 ILE A 37 -2.970 0.924 -6.991 1.00 1.17 H new ATOM 0 HG23 ILE A 37 -1.292 1.156 -7.535 1.00 1.17 H new ATOM 0 HD11 ILE A 37 0.160 1.398 -11.020 1.00 1.22 H new ATOM 0 HD12 ILE A 37 0.040 1.360 -9.244 1.00 1.22 H new ATOM 0 HD13 ILE A 37 -0.186 -0.134 -10.184 1.00 1.22 H new ATOM 580 N GLU A 38 -2.508 -2.132 -6.904 1.00 0.76 N ATOM 581 CA GLU A 38 -3.070 -2.596 -5.652 1.00 0.85 C ATOM 582 C GLU A 38 -2.677 -1.619 -4.538 1.00 0.59 C ATOM 583 O GLU A 38 -1.668 -0.898 -4.610 1.00 0.56 O ATOM 584 CB GLU A 38 -2.605 -4.027 -5.366 1.00 1.04 C ATOM 585 CG GLU A 38 -3.374 -4.665 -4.199 1.00 1.38 C ATOM 586 CD GLU A 38 -2.780 -5.999 -3.811 1.00 2.86 C ATOM 587 OE1 GLU A 38 -2.973 -6.973 -4.572 1.00 3.89 O ATOM 588 OE2 GLU A 38 -1.992 -6.035 -2.834 1.00 3.73 O ATOM 0 H GLU A 38 -1.518 -2.351 -7.012 1.00 0.76 H new ATOM 0 HA GLU A 38 -4.158 -2.623 -5.708 1.00 0.85 H new ATOM 0 HB2 GLU A 38 -2.736 -4.635 -6.261 1.00 1.04 H new ATOM 0 HB3 GLU A 38 -1.539 -4.022 -5.137 1.00 1.04 H new ATOM 0 HG2 GLU A 38 -3.357 -3.994 -3.340 1.00 1.38 H new ATOM 0 HG3 GLU A 38 -4.419 -4.798 -4.479 1.00 1.38 H new ATOM 595 N ARG A 39 -3.498 -1.599 -3.491 1.00 0.87 N ATOM 596 CA ARG A 39 -3.229 -0.875 -2.275 1.00 0.97 C ATOM 597 C ARG A 39 -3.765 -1.634 -1.081 1.00 1.07 C ATOM 598 O ARG A 39 -4.793 -2.298 -1.180 1.00 1.26 O ATOM 599 CB ARG A 39 -3.932 0.479 -2.345 1.00 1.22 C ATOM 600 CG ARG A 39 -3.574 1.360 -1.152 1.00 2.54 C ATOM 601 CD ARG A 39 -3.549 2.840 -1.534 1.00 2.19 C ATOM 602 NE ARG A 39 -2.362 3.227 -2.312 1.00 2.35 N ATOM 603 CZ ARG A 39 -1.800 2.538 -3.310 1.00 2.97 C ATOM 604 NH1 ARG A 39 -1.225 1.360 -3.068 1.00 4.91 N ATOM 605 NH2 ARG A 39 -1.829 3.040 -4.544 1.00 2.36 N ATOM 0 H ARG A 39 -4.386 -2.101 -3.475 1.00 0.87 H new ATOM 0 HA ARG A 39 -2.152 -0.748 -2.167 1.00 0.97 H new ATOM 0 HB2 ARG A 39 -3.654 0.986 -3.269 1.00 1.22 H new ATOM 0 HB3 ARG A 39 -5.011 0.328 -2.376 1.00 1.22 H new ATOM 0 HG2 ARG A 39 -4.297 1.202 -0.352 1.00 2.54 H new ATOM 0 HG3 ARG A 39 -2.599 1.068 -0.762 1.00 2.54 H new ATOM 0 HD2 ARG A 39 -4.444 3.073 -2.112 1.00 2.19 H new ATOM 0 HD3 ARG A 39 -3.590 3.442 -0.626 1.00 2.19 H new ATOM 0 HE ARG A 39 -1.922 4.113 -2.064 1.00 2.35 H new ATOM 0 HH11 ARG A 39 -1.214 0.983 -2.120 1.00 4.91 H new ATOM 0 HH12 ARG A 39 -0.797 0.835 -3.831 1.00 4.91 H new ATOM 0 HH21 ARG A 39 -2.276 3.940 -4.718 1.00 2.36 H new ATOM 0 HH22 ARG A 39 -1.404 2.524 -5.314 1.00 2.36 H new ATOM 619 N GLY A 40 -3.114 -1.432 0.062 1.00 0.97 N ATOM 620 CA GLY A 40 -3.725 -1.665 1.344 1.00 0.87 C ATOM 621 C GLY A 40 -2.830 -1.058 2.414 1.00 0.75 C ATOM 622 O GLY A 40 -1.825 -0.403 2.107 1.00 0.80 O ATOM 0 H GLY A 40 -2.150 -1.103 0.113 1.00 0.97 H new ATOM 0 HA2 GLY A 40 -4.718 -1.216 1.379 1.00 0.87 H new ATOM 0 HA3 GLY A 40 -3.852 -2.734 1.516 1.00 0.87 H new ATOM 626 N CYS A 41 -3.230 -1.272 3.663 1.00 0.69 N ATOM 627 CA CYS A 41 -2.527 -0.820 4.850 1.00 0.54 C ATOM 628 C CYS A 41 -1.717 -1.973 5.425 1.00 0.73 C ATOM 629 O CYS A 41 -1.995 -3.131 5.121 1.00 1.05 O ATOM 630 CB CYS A 41 -3.534 -0.235 5.841 1.00 0.57 C ATOM 631 SG CYS A 41 -3.376 -0.680 7.587 1.00 1.10 S ATOM 0 H CYS A 41 -4.085 -1.784 3.880 1.00 0.69 H new ATOM 0 HA CYS A 41 -1.820 -0.026 4.609 1.00 0.54 H new ATOM 0 HB2 CYS A 41 -3.479 0.851 5.768 1.00 0.57 H new ATOM 0 HB3 CYS A 41 -4.532 -0.527 5.513 1.00 0.57 H new ATOM 636 N GLY A 42 -0.677 -1.632 6.183 1.00 0.62 N ATOM 637 CA GLY A 42 0.318 -2.573 6.657 1.00 0.74 C ATOM 638 C GLY A 42 1.537 -2.527 5.749 1.00 0.56 C ATOM 639 O GLY A 42 1.728 -1.573 4.989 1.00 0.51 O ATOM 0 H GLY A 42 -0.505 -0.674 6.487 1.00 0.62 H new ATOM 0 HA2 GLY A 42 0.605 -2.330 7.680 1.00 0.74 H new ATOM 0 HA3 GLY A 42 -0.098 -3.580 6.673 1.00 0.74 H new ATOM 643 N CYS A 43 2.350 -3.581 5.794 1.00 0.56 N ATOM 644 CA CYS A 43 3.451 -3.782 4.862 1.00 0.50 C ATOM 645 C CYS A 43 3.685 -5.282 4.656 1.00 0.49 C ATOM 646 O CYS A 43 4.624 -5.846 5.214 1.00 0.54 O ATOM 647 CB CYS A 43 4.708 -3.068 5.367 1.00 0.52 C ATOM 648 SG CYS A 43 6.138 -3.274 4.279 1.00 0.90 S ATOM 0 H CYS A 43 2.260 -4.325 6.486 1.00 0.56 H new ATOM 0 HA CYS A 43 3.199 -3.348 3.895 1.00 0.50 H new ATOM 0 HB2 CYS A 43 4.494 -2.005 5.476 1.00 0.52 H new ATOM 0 HB3 CYS A 43 4.958 -3.446 6.358 1.00 0.52 H new ATOM 653 N PRO A 44 2.814 -5.957 3.887 1.00 0.51 N ATOM 654 CA PRO A 44 3.004 -7.352 3.550 1.00 0.50 C ATOM 655 C PRO A 44 4.131 -7.494 2.527 1.00 0.41 C ATOM 656 O PRO A 44 4.435 -6.562 1.782 1.00 0.49 O ATOM 657 CB PRO A 44 1.666 -7.838 2.983 1.00 0.67 C ATOM 658 CG PRO A 44 0.910 -6.572 2.565 1.00 0.61 C ATOM 659 CD PRO A 44 1.635 -5.406 3.242 1.00 0.58 C ATOM 0 HA PRO A 44 3.291 -7.947 4.417 1.00 0.50 H new ATOM 0 HB2 PRO A 44 1.819 -8.502 2.132 1.00 0.67 H new ATOM 0 HB3 PRO A 44 1.105 -8.401 3.729 1.00 0.67 H new ATOM 0 HG2 PRO A 44 0.912 -6.456 1.481 1.00 0.61 H new ATOM 0 HG3 PRO A 44 -0.133 -6.618 2.879 1.00 0.61 H new ATOM 0 HD2 PRO A 44 1.914 -4.648 2.510 1.00 0.58 H new ATOM 0 HD3 PRO A 44 0.987 -4.921 3.972 1.00 0.58 H new ATOM 667 N LYS A 45 4.728 -8.686 2.467 1.00 0.51 N ATOM 668 CA LYS A 45 5.633 -9.045 1.391 1.00 0.58 C ATOM 669 C LYS A 45 4.809 -9.472 0.176 1.00 0.69 C ATOM 670 O LYS A 45 3.636 -9.824 0.284 1.00 0.83 O ATOM 671 CB LYS A 45 6.594 -10.143 1.865 1.00 0.68 C ATOM 672 CG LYS A 45 7.481 -10.688 0.742 1.00 0.73 C ATOM 673 CD LYS A 45 8.573 -11.631 1.247 1.00 1.60 C ATOM 674 CE LYS A 45 9.034 -12.554 0.107 1.00 2.78 C ATOM 675 NZ LYS A 45 9.263 -11.830 -1.166 1.00 3.75 N ATOM 0 H LYS A 45 4.594 -9.421 3.162 1.00 0.51 H new ATOM 0 HA LYS A 45 6.245 -8.192 1.099 1.00 0.58 H new ATOM 0 HB2 LYS A 45 7.226 -9.747 2.660 1.00 0.68 H new ATOM 0 HB3 LYS A 45 6.017 -10.962 2.295 1.00 0.68 H new ATOM 0 HG2 LYS A 45 6.859 -11.216 0.019 1.00 0.73 H new ATOM 0 HG3 LYS A 45 7.944 -9.854 0.215 1.00 0.73 H new ATOM 0 HD2 LYS A 45 9.418 -11.055 1.624 1.00 1.60 H new ATOM 0 HD3 LYS A 45 8.196 -12.226 2.079 1.00 1.60 H new ATOM 0 HE2 LYS A 45 9.954 -13.057 0.403 1.00 2.78 H new ATOM 0 HE3 LYS A 45 8.284 -13.329 -0.052 1.00 2.78 H new ATOM 0 HZ1 LYS A 45 9.745 -12.458 -1.840 1.00 3.75 H new ATOM 0 HZ2 LYS A 45 8.350 -11.530 -1.564 1.00 3.75 H new ATOM 0 HZ3 LYS A 45 9.855 -10.993 -0.988 1.00 3.75 H new ATOM 689 N VAL A 46 5.463 -9.458 -0.983 1.00 0.74 N ATOM 690 CA VAL A 46 4.902 -9.837 -2.266 1.00 0.86 C ATOM 691 C VAL A 46 5.755 -10.935 -2.906 1.00 0.87 C ATOM 692 O VAL A 46 6.889 -11.197 -2.476 1.00 0.92 O ATOM 693 CB VAL A 46 4.786 -8.592 -3.160 1.00 1.01 C ATOM 694 CG1 VAL A 46 4.007 -7.491 -2.427 1.00 1.39 C ATOM 695 CG2 VAL A 46 6.160 -8.053 -3.580 1.00 1.05 C ATOM 0 H VAL A 46 6.439 -9.169 -1.051 1.00 0.74 H new ATOM 0 HA VAL A 46 3.900 -10.245 -2.133 1.00 0.86 H new ATOM 0 HB VAL A 46 4.253 -8.889 -4.063 1.00 1.01 H new ATOM 0 HG11 VAL A 46 3.929 -6.612 -3.067 1.00 1.39 H new ATOM 0 HG12 VAL A 46 3.008 -7.852 -2.184 1.00 1.39 H new ATOM 0 HG13 VAL A 46 4.530 -7.225 -1.508 1.00 1.39 H new ATOM 0 HG21 VAL A 46 6.029 -7.174 -4.210 1.00 1.05 H new ATOM 0 HG22 VAL A 46 6.731 -7.781 -2.692 1.00 1.05 H new ATOM 0 HG23 VAL A 46 6.698 -8.821 -4.136 1.00 1.05 H new ATOM 705 N LYS A 47 5.189 -11.574 -3.936 1.00 0.92 N ATOM 706 CA LYS A 47 5.903 -12.517 -4.780 1.00 1.01 C ATOM 707 C LYS A 47 6.763 -11.751 -5.796 1.00 0.83 C ATOM 708 O LYS A 47 6.482 -10.589 -6.085 1.00 0.65 O ATOM 709 CB LYS A 47 4.908 -13.451 -5.481 1.00 1.20 C ATOM 710 CG LYS A 47 4.219 -14.364 -4.462 1.00 2.08 C ATOM 711 CD LYS A 47 3.303 -15.371 -5.169 1.00 2.56 C ATOM 712 CE LYS A 47 2.801 -16.451 -4.199 1.00 3.39 C ATOM 713 NZ LYS A 47 1.908 -15.903 -3.156 1.00 4.03 N ATOM 0 H LYS A 47 4.213 -11.444 -4.203 1.00 0.92 H new ATOM 0 HA LYS A 47 6.564 -13.131 -4.168 1.00 1.01 H new ATOM 0 HB2 LYS A 47 4.161 -12.862 -6.014 1.00 1.20 H new ATOM 0 HB3 LYS A 47 5.429 -14.054 -6.225 1.00 1.20 H new ATOM 0 HG2 LYS A 47 4.969 -14.896 -3.877 1.00 2.08 H new ATOM 0 HG3 LYS A 47 3.637 -13.763 -3.763 1.00 2.08 H new ATOM 0 HD2 LYS A 47 2.452 -14.847 -5.604 1.00 2.56 H new ATOM 0 HD3 LYS A 47 3.843 -15.841 -5.991 1.00 2.56 H new ATOM 0 HE2 LYS A 47 2.270 -17.220 -4.760 1.00 3.39 H new ATOM 0 HE3 LYS A 47 3.655 -16.934 -3.725 1.00 3.39 H new ATOM 0 HZ1 LYS A 47 1.597 -16.671 -2.527 1.00 4.03 H new ATOM 0 HZ2 LYS A 47 2.420 -15.187 -2.602 1.00 4.03 H new ATOM 0 HZ3 LYS A 47 1.078 -15.465 -3.605 1.00 4.03 H new ATOM 727 N PRO A 48 7.822 -12.381 -6.320 1.00 0.99 N ATOM 728 CA PRO A 48 8.709 -11.762 -7.283 1.00 0.90 C ATOM 729 C PRO A 48 8.007 -11.620 -8.635 1.00 0.80 C ATOM 730 O PRO A 48 6.978 -12.246 -8.885 1.00 0.92 O ATOM 731 CB PRO A 48 9.953 -12.650 -7.335 1.00 1.19 C ATOM 732 CG PRO A 48 9.520 -14.005 -6.765 1.00 1.59 C ATOM 733 CD PRO A 48 8.177 -13.764 -6.077 1.00 1.30 C ATOM 0 HA PRO A 48 8.995 -10.748 -7.003 1.00 0.90 H new ATOM 0 HB2 PRO A 48 10.317 -12.754 -8.357 1.00 1.19 H new ATOM 0 HB3 PRO A 48 10.765 -12.220 -6.749 1.00 1.19 H new ATOM 0 HG2 PRO A 48 9.425 -14.749 -7.556 1.00 1.59 H new ATOM 0 HG3 PRO A 48 10.258 -14.384 -6.058 1.00 1.59 H new ATOM 0 HD2 PRO A 48 7.414 -14.434 -6.474 1.00 1.30 H new ATOM 0 HD3 PRO A 48 8.250 -13.962 -5.008 1.00 1.30 H new ATOM 741 N GLY A 49 8.545 -10.745 -9.489 1.00 0.70 N ATOM 742 CA GLY A 49 7.901 -10.311 -10.711 1.00 0.62 C ATOM 743 C GLY A 49 6.781 -9.298 -10.450 1.00 0.58 C ATOM 744 O GLY A 49 6.092 -8.896 -11.384 1.00 0.86 O ATOM 0 H GLY A 49 9.458 -10.316 -9.339 1.00 0.70 H new ATOM 0 HA2 GLY A 49 8.644 -9.865 -11.372 1.00 0.62 H new ATOM 0 HA3 GLY A 49 7.491 -11.177 -11.230 1.00 0.62 H new ATOM 748 N VAL A 50 6.616 -8.857 -9.197 1.00 0.64 N ATOM 749 CA VAL A 50 5.658 -7.839 -8.802 1.00 0.68 C ATOM 750 C VAL A 50 6.381 -6.882 -7.857 1.00 0.69 C ATOM 751 O VAL A 50 6.811 -7.282 -6.776 1.00 0.68 O ATOM 752 CB VAL A 50 4.427 -8.503 -8.162 1.00 0.67 C ATOM 753 CG1 VAL A 50 3.469 -7.442 -7.611 1.00 0.80 C ATOM 754 CG2 VAL A 50 3.706 -9.379 -9.197 1.00 0.80 C ATOM 0 H VAL A 50 7.165 -9.214 -8.415 1.00 0.64 H new ATOM 0 HA VAL A 50 5.286 -7.273 -9.656 1.00 0.68 H new ATOM 0 HB VAL A 50 4.760 -9.130 -7.335 1.00 0.67 H new ATOM 0 HG11 VAL A 50 2.604 -7.931 -7.162 1.00 0.80 H new ATOM 0 HG12 VAL A 50 3.982 -6.846 -6.856 1.00 0.80 H new ATOM 0 HG13 VAL A 50 3.139 -6.793 -8.422 1.00 0.80 H new ATOM 0 HG21 VAL A 50 2.836 -9.846 -8.736 1.00 0.80 H new ATOM 0 HG22 VAL A 50 3.385 -8.761 -10.036 1.00 0.80 H new ATOM 0 HG23 VAL A 50 4.385 -10.153 -9.555 1.00 0.80 H new ATOM 764 N GLY A 51 6.566 -5.631 -8.288 1.00 0.82 N ATOM 765 CA GLY A 51 7.225 -4.618 -7.498 1.00 0.83 C ATOM 766 C GLY A 51 6.328 -4.153 -6.364 1.00 0.69 C ATOM 767 O GLY A 51 5.127 -4.430 -6.332 1.00 0.70 O ATOM 0 H GLY A 51 6.256 -5.303 -9.203 1.00 0.82 H new ATOM 0 HA2 GLY A 51 8.156 -5.014 -7.093 1.00 0.83 H new ATOM 0 HA3 GLY A 51 7.488 -3.770 -8.131 1.00 0.83 H new ATOM 771 N ILE A 52 6.928 -3.418 -5.433 1.00 0.59 N ATOM 772 CA ILE A 52 6.283 -3.014 -4.200 1.00 0.46 C ATOM 773 C ILE A 52 7.030 -1.815 -3.631 1.00 0.44 C ATOM 774 O ILE A 52 8.211 -1.629 -3.925 1.00 0.54 O ATOM 775 CB ILE A 52 6.219 -4.215 -3.230 1.00 0.40 C ATOM 776 CG1 ILE A 52 5.356 -3.922 -1.990 1.00 0.54 C ATOM 777 CG2 ILE A 52 7.609 -4.765 -2.869 1.00 0.52 C ATOM 778 CD1 ILE A 52 6.141 -3.494 -0.750 1.00 1.59 C ATOM 0 H ILE A 52 7.888 -3.085 -5.520 1.00 0.59 H new ATOM 0 HA ILE A 52 5.252 -2.704 -4.373 1.00 0.46 H new ATOM 0 HB ILE A 52 5.715 -5.015 -3.771 1.00 0.40 H new ATOM 0 HG12 ILE A 52 4.641 -3.138 -2.239 1.00 0.54 H new ATOM 0 HG13 ILE A 52 4.779 -4.814 -1.747 1.00 0.54 H new ATOM 0 HG21 ILE A 52 7.501 -5.607 -2.185 1.00 0.52 H new ATOM 0 HG22 ILE A 52 8.116 -5.096 -3.775 1.00 0.52 H new ATOM 0 HG23 ILE A 52 8.197 -3.982 -2.390 1.00 0.52 H new ATOM 0 HD11 ILE A 52 5.450 -3.309 0.072 1.00 1.59 H new ATOM 0 HD12 ILE A 52 6.837 -4.285 -0.469 1.00 1.59 H new ATOM 0 HD13 ILE A 52 6.697 -2.582 -0.968 1.00 1.59 H new ATOM 790 N HIS A 53 6.348 -0.984 -2.845 1.00 0.40 N ATOM 791 CA HIS A 53 6.993 -0.034 -1.957 1.00 0.35 C ATOM 792 C HIS A 53 6.130 0.095 -0.705 1.00 0.31 C ATOM 793 O HIS A 53 4.906 0.161 -0.816 1.00 0.47 O ATOM 794 CB HIS A 53 7.179 1.313 -2.668 1.00 0.47 C ATOM 795 CG HIS A 53 8.327 2.130 -2.122 1.00 1.16 C ATOM 796 ND1 HIS A 53 8.425 2.664 -0.849 1.00 2.16 N ATOM 797 CD2 HIS A 53 9.482 2.432 -2.792 1.00 2.45 C ATOM 798 CE1 HIS A 53 9.617 3.280 -0.750 1.00 2.58 C ATOM 799 NE2 HIS A 53 10.274 3.156 -1.919 1.00 2.79 N ATOM 0 H HIS A 53 5.329 -0.955 -2.810 1.00 0.40 H new ATOM 0 HA HIS A 53 7.987 -0.378 -1.672 1.00 0.35 H new ATOM 0 HB2 HIS A 53 7.344 1.134 -3.731 1.00 0.47 H new ATOM 0 HB3 HIS A 53 6.259 1.891 -2.581 1.00 0.47 H new ATOM 0 HD1 HIS A 53 7.719 2.602 -0.116 1.00 2.16 H new ATOM 0 HD2 HIS A 53 9.728 2.158 -3.807 1.00 2.45 H new ATOM 0 HE1 HIS A 53 9.987 3.792 0.126 1.00 2.58 H new ATOM 808 N CYS A 54 6.764 0.132 0.470 1.00 0.33 N ATOM 809 CA CYS A 54 6.114 0.450 1.737 1.00 0.34 C ATOM 810 C CYS A 54 6.556 1.838 2.168 1.00 0.30 C ATOM 811 O CYS A 54 7.569 2.342 1.681 1.00 0.37 O ATOM 812 CB CYS A 54 6.460 -0.582 2.815 1.00 0.52 C ATOM 813 SG CYS A 54 5.659 -2.182 2.580 1.00 1.32 S ATOM 0 H CYS A 54 7.761 -0.062 0.565 1.00 0.33 H new ATOM 0 HA CYS A 54 5.033 0.425 1.603 1.00 0.34 H new ATOM 0 HB2 CYS A 54 7.540 -0.727 2.832 1.00 0.52 H new ATOM 0 HB3 CYS A 54 6.176 -0.184 3.789 1.00 0.52 H new ATOM 818 N CYS A 55 5.798 2.465 3.061 1.00 0.31 N ATOM 819 CA CYS A 55 6.128 3.747 3.649 1.00 0.37 C ATOM 820 C CYS A 55 5.384 3.852 4.969 1.00 0.37 C ATOM 821 O CYS A 55 4.433 3.102 5.210 1.00 0.37 O ATOM 822 CB CYS A 55 5.806 4.895 2.689 1.00 0.44 C ATOM 823 SG CYS A 55 4.185 4.840 1.886 1.00 0.47 S ATOM 0 H CYS A 55 4.916 2.082 3.401 1.00 0.31 H new ATOM 0 HA CYS A 55 7.199 3.823 3.838 1.00 0.37 H new ATOM 0 HB2 CYS A 55 5.883 5.833 3.239 1.00 0.44 H new ATOM 0 HB3 CYS A 55 6.571 4.917 1.913 1.00 0.44 H new ATOM 828 N GLN A 56 5.892 4.729 5.839 1.00 0.50 N ATOM 829 CA GLN A 56 5.576 4.750 7.262 1.00 0.56 C ATOM 830 C GLN A 56 5.132 6.139 7.721 1.00 0.61 C ATOM 831 O GLN A 56 5.353 6.520 8.873 1.00 0.84 O ATOM 832 CB GLN A 56 6.785 4.242 8.066 1.00 0.80 C ATOM 833 CG GLN A 56 8.017 5.155 7.921 1.00 1.64 C ATOM 834 CD GLN A 56 9.196 4.696 8.773 1.00 2.44 C ATOM 835 OE1 GLN A 56 9.106 3.725 9.516 1.00 3.02 O ATOM 836 NE2 GLN A 56 10.319 5.400 8.669 1.00 3.68 N ATOM 0 H GLN A 56 6.549 5.459 5.563 1.00 0.50 H new ATOM 0 HA GLN A 56 4.733 4.083 7.443 1.00 0.56 H new ATOM 0 HB2 GLN A 56 6.512 4.170 9.119 1.00 0.80 H new ATOM 0 HB3 GLN A 56 7.041 3.236 7.734 1.00 0.80 H new ATOM 0 HG2 GLN A 56 8.321 5.185 6.875 1.00 1.64 H new ATOM 0 HG3 GLN A 56 7.745 6.172 8.203 1.00 1.64 H new ATOM 0 HE21 GLN A 56 10.361 6.203 8.041 1.00 3.68 H new ATOM 0 HE22 GLN A 56 11.138 5.137 9.217 1.00 3.68 H new ATOM 845 N SER A 57 4.469 6.887 6.844 1.00 0.61 N ATOM 846 CA SER A 57 3.750 8.093 7.210 1.00 0.62 C ATOM 847 C SER A 57 2.288 7.915 6.807 1.00 0.66 C ATOM 848 O SER A 57 1.929 6.948 6.135 1.00 0.83 O ATOM 849 CB SER A 57 4.405 9.321 6.567 1.00 0.60 C ATOM 850 OG SER A 57 4.649 9.104 5.192 1.00 1.38 O ATOM 0 H SER A 57 4.418 6.666 5.849 1.00 0.61 H new ATOM 0 HA SER A 57 3.790 8.262 8.286 1.00 0.62 H new ATOM 0 HB2 SER A 57 3.759 10.190 6.692 1.00 0.60 H new ATOM 0 HB3 SER A 57 5.343 9.545 7.075 1.00 0.60 H new ATOM 0 HG SER A 57 5.065 9.902 4.804 1.00 1.38 H new ATOM 856 N ASP A 58 1.438 8.831 7.262 1.00 0.61 N ATOM 857 CA ASP A 58 0.062 8.896 6.815 1.00 0.64 C ATOM 858 C ASP A 58 0.022 9.145 5.316 1.00 0.74 C ATOM 859 O ASP A 58 0.828 9.924 4.810 1.00 0.93 O ATOM 860 CB ASP A 58 -0.658 10.052 7.517 1.00 0.78 C ATOM 861 CG ASP A 58 -1.323 9.620 8.803 1.00 1.46 C ATOM 862 OD1 ASP A 58 -0.601 9.108 9.688 1.00 2.73 O ATOM 863 OD2 ASP A 58 -2.562 9.808 8.840 1.00 2.60 O ATOM 0 H ASP A 58 1.688 9.543 7.948 1.00 0.61 H new ATOM 0 HA ASP A 58 -0.429 7.952 7.052 1.00 0.64 H new ATOM 0 HB2 ASP A 58 0.057 10.846 7.730 1.00 0.78 H new ATOM 0 HB3 ASP A 58 -1.408 10.470 6.846 1.00 0.78 H new ATOM 868 N LYS A 59 -0.967 8.550 4.639 1.00 0.60 N ATOM 869 CA LYS A 59 -1.372 8.973 3.298 1.00 0.56 C ATOM 870 C LYS A 59 -0.171 8.965 2.350 1.00 0.51 C ATOM 871 O LYS A 59 -0.036 9.814 1.473 1.00 0.85 O ATOM 872 CB LYS A 59 -2.025 10.364 3.403 1.00 0.80 C ATOM 873 CG LYS A 59 -3.188 10.383 4.413 1.00 1.15 C ATOM 874 CD LYS A 59 -3.449 11.806 4.924 1.00 1.60 C ATOM 875 CE LYS A 59 -4.433 11.800 6.107 1.00 2.57 C ATOM 876 NZ LYS A 59 -3.780 11.611 7.429 1.00 4.11 N ATOM 0 H LYS A 59 -1.506 7.765 5.005 1.00 0.60 H new ATOM 0 HA LYS A 59 -2.100 8.278 2.881 1.00 0.56 H new ATOM 0 HB2 LYS A 59 -1.274 11.095 3.702 1.00 0.80 H new ATOM 0 HB3 LYS A 59 -2.392 10.667 2.422 1.00 0.80 H new ATOM 0 HG2 LYS A 59 -4.090 9.991 3.942 1.00 1.15 H new ATOM 0 HG3 LYS A 59 -2.956 9.728 5.253 1.00 1.15 H new ATOM 0 HD2 LYS A 59 -2.509 12.263 5.232 1.00 1.60 H new ATOM 0 HD3 LYS A 59 -3.851 12.417 4.116 1.00 1.60 H new ATOM 0 HE2 LYS A 59 -4.983 12.741 6.115 1.00 2.57 H new ATOM 0 HE3 LYS A 59 -5.164 11.005 5.956 1.00 2.57 H new ATOM 0 HZ1 LYS A 59 -4.484 11.736 8.185 1.00 4.11 H new ATOM 0 HZ2 LYS A 59 -3.379 10.653 7.484 1.00 4.11 H new ATOM 0 HZ3 LYS A 59 -3.020 12.312 7.544 1.00 4.11 H new ATOM 890 N CYS A 60 0.715 7.993 2.562 1.00 0.49 N ATOM 891 CA CYS A 60 2.050 7.982 1.992 1.00 0.43 C ATOM 892 C CYS A 60 2.065 7.185 0.699 1.00 0.52 C ATOM 893 O CYS A 60 2.832 7.465 -0.217 1.00 0.71 O ATOM 894 CB CYS A 60 3.015 7.393 3.025 1.00 0.43 C ATOM 895 SG CYS A 60 2.909 5.607 3.324 1.00 0.45 S ATOM 0 H CYS A 60 0.516 7.180 3.145 1.00 0.49 H new ATOM 0 HA CYS A 60 2.365 8.997 1.749 1.00 0.43 H new ATOM 0 HB2 CYS A 60 4.032 7.624 2.709 1.00 0.43 H new ATOM 0 HB3 CYS A 60 2.851 7.906 3.973 1.00 0.43 H new ATOM 900 N ASN A 61 1.207 6.170 0.621 1.00 0.48 N ATOM 901 CA ASN A 61 1.301 5.110 -0.360 1.00 0.62 C ATOM 902 C ASN A 61 0.452 5.423 -1.582 1.00 0.84 C ATOM 903 O ASN A 61 -0.146 4.512 -2.140 1.00 1.19 O ATOM 904 CB ASN A 61 0.859 3.790 0.286 1.00 0.55 C ATOM 905 CG ASN A 61 -0.623 3.786 0.671 1.00 0.49 C ATOM 906 OD1 ASN A 61 -1.184 4.811 1.056 1.00 0.55 O ATOM 907 ND2 ASN A 61 -1.284 2.638 0.592 1.00 0.46 N ATOM 0 H ASN A 61 0.414 6.066 1.254 1.00 0.48 H new ATOM 0 HA ASN A 61 2.335 5.021 -0.695 1.00 0.62 H new ATOM 0 HB2 ASN A 61 1.053 2.970 -0.405 1.00 0.55 H new ATOM 0 HB3 ASN A 61 1.461 3.606 1.176 1.00 0.55 H new ATOM 0 HD21 ASN A 61 -2.269 2.598 0.852 1.00 0.46 H new ATOM 0 HD22 ASN A 61 -0.807 1.796 0.271 1.00 0.46 H new ATOM 914 N TYR A 62 0.349 6.691 -1.969 1.00 0.73 N ATOM 915 CA TYR A 62 -0.540 7.144 -3.027 1.00 0.90 C ATOM 916 C TYR A 62 -0.343 6.318 -4.306 1.00 1.26 C ATOM 917 O TYR A 62 -1.268 5.628 -4.764 1.00 2.17 O ATOM 918 CB TYR A 62 -0.256 8.628 -3.266 1.00 0.94 C ATOM 919 CG TYR A 62 -1.115 9.261 -4.338 1.00 1.33 C ATOM 920 CD1 TYR A 62 -0.719 9.195 -5.686 1.00 2.64 C ATOM 921 CD2 TYR A 62 -2.307 9.917 -3.987 1.00 1.74 C ATOM 922 CE1 TYR A 62 -1.527 9.767 -6.683 1.00 3.10 C ATOM 923 CE2 TYR A 62 -3.121 10.478 -4.985 1.00 2.09 C ATOM 924 CZ TYR A 62 -2.717 10.423 -6.329 1.00 2.39 C ATOM 925 OH TYR A 62 -3.482 10.997 -7.299 1.00 2.98 O ATOM 0 H TYR A 62 0.892 7.444 -1.547 1.00 0.73 H new ATOM 0 HA TYR A 62 -1.581 7.008 -2.733 1.00 0.90 H new ATOM 0 HB2 TYR A 62 -0.404 9.169 -2.332 1.00 0.94 H new ATOM 0 HB3 TYR A 62 0.792 8.746 -3.540 1.00 0.94 H new ATOM 0 HD1 TYR A 62 0.205 8.705 -5.954 1.00 2.64 H new ATOM 0 HD2 TYR A 62 -2.598 9.990 -2.949 1.00 1.74 H new ATOM 0 HE1 TYR A 62 -1.233 9.702 -7.720 1.00 3.10 H new ATOM 0 HE2 TYR A 62 -4.055 10.950 -4.719 1.00 2.09 H new ATOM 0 HH TYR A 62 -4.272 11.409 -6.891 1.00 2.98 H new TER 935 TYR A 62