USER MOD reduce.3.24.130724 H: found=0, std=0, add=705, rem=0, adj=31 USER MOD reduce.3.24.130724 removed 703 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 87 THR OG1 : rot -65:sc= -2.34! USER MOD Set 1.2: A 88 HIS : no HE2:sc= -0.227 X(o=-2.6,f=-3) USER MOD Set 2.1: A 53 THR OG1 : rot 180:sc= 1.88 USER MOD Set 2.2: A 80 THR OG1 : rot 68:sc= 1.34 USER MOD Set 2.3: A 81 SER OG : rot 90:sc= 0.794 USER MOD Set 3.1: A 66 GLN : amide:sc=-0.00847 K(o=-0.076,f=-0.88) USER MOD Set 3.2: A 69 ASN : amide:sc= -0.0674 K(o=-0.076,f=-1.4!) USER MOD Set 4.1: A 43 SER OG : rot 150:sc= 0.893 USER MOD Set 4.2: A 60 SER OG : rot -13:sc= 0.816 USER MOD Set 5.1: A 4 THR OG1 : rot -65:sc= 0.667 USER MOD Set 5.2: A 13 THR OG1 : rot 180:sc= 0.603 USER MOD Single : A 0 MET CE :methyl 171:sc= 0 (180deg=-0.0684) USER MOD Single : A 0 MET N :NH3+ 157:sc= -0.195 (180deg=-0.554) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -103:sc= 1.15 (180deg=0.272) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -81:sc= 1.53 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot -62:sc= -6.57! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= 0.921 (180deg=0.524) USER MOD Single : A 56 GLN : amide:sc= -5.21! C(o=-5.2!,f=-13!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -9.22! C(o=-9.2!,f=-15!) USER MOD Single : A 67 MET CE :methyl 171:sc= 0 (180deg=-0.159) USER MOD Single : A 74 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 CYS SG : rot 180:sc= -6.77! USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.421 USER MOD Single : A 86 GLN :FLIP amide:sc= -0.0656 F(o=-2.2,f=-0.066) USER MOD Single : A 89 GLN : amide:sc= -1.7 K(o=-1.7,f=-3.3) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 96 ASN : amide:sc= -0.0493 K(o=-0.049,f=-3.6!) USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 GLN : amide:sc= -3.4! C(o=-3.4!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -14.415 3.588 7.968 1.00 0.00 N ATOM 2 CA MET A 0 -13.328 3.345 7.030 1.00 0.00 C ATOM 3 C MET A 0 -12.678 4.655 6.606 1.00 0.00 C ATOM 4 O MET A 0 -13.128 5.739 6.982 1.00 0.00 O ATOM 5 CB MET A 0 -13.830 2.568 5.812 1.00 0.00 C ATOM 6 CG MET A 0 -15.128 3.081 5.278 1.00 0.00 C ATOM 7 SD MET A 0 -15.809 2.032 3.979 1.00 0.00 S ATOM 8 CE MET A 0 -17.282 2.956 3.548 1.00 0.00 C ATOM 0 H1 MET A 0 -15.077 2.786 7.948 1.00 0.00 H new ATOM 0 H2 MET A 0 -14.028 3.694 8.928 1.00 0.00 H new ATOM 0 H3 MET A 0 -14.917 4.458 7.699 1.00 0.00 H new ATOM 0 HA MET A 0 -12.573 2.740 7.532 1.00 0.00 H new ATOM 0 HB2 MET A 0 -13.077 2.614 5.025 1.00 0.00 H new ATOM 0 HB3 MET A 0 -13.945 1.518 6.082 1.00 0.00 H new ATOM 0 HG2 MET A 0 -15.847 3.156 6.093 1.00 0.00 H new ATOM 0 HG3 MET A 0 -14.983 4.088 4.887 1.00 0.00 H new ATOM 0 HE1 MET A 0 -17.731 2.527 2.652 1.00 0.00 H new ATOM 0 HE2 MET A 0 -17.995 2.908 4.371 1.00 0.00 H new ATOM 0 HE3 MET A 0 -17.017 3.996 3.358 1.00 0.00 H new ATOM 18 N TYR A 1 -11.612 4.538 5.835 1.00 0.00 N ATOM 19 CA TYR A 1 -10.778 5.674 5.484 1.00 0.00 C ATOM 20 C TYR A 1 -10.716 5.880 3.978 1.00 0.00 C ATOM 21 O TYR A 1 -10.619 4.914 3.224 1.00 0.00 O ATOM 22 CB TYR A 1 -9.370 5.424 5.999 1.00 0.00 C ATOM 23 CG TYR A 1 -9.254 5.397 7.509 1.00 0.00 C ATOM 24 CD1 TYR A 1 -9.057 6.563 8.238 1.00 0.00 C ATOM 25 CD2 TYR A 1 -9.340 4.197 8.208 1.00 0.00 C ATOM 26 CE1 TYR A 1 -8.948 6.533 9.616 1.00 0.00 C ATOM 27 CE2 TYR A 1 -9.229 4.164 9.585 1.00 0.00 C ATOM 28 CZ TYR A 1 -9.032 5.332 10.283 1.00 0.00 C ATOM 29 OH TYR A 1 -8.925 5.300 11.655 1.00 0.00 O ATOM 0 H TYR A 1 -11.300 3.653 5.435 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.211 6.567 5.935 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -9.014 4.473 5.602 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.710 6.199 5.609 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -8.988 7.508 7.720 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.496 3.276 7.665 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.797 7.449 10.167 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.297 3.223 10.111 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.007 4.375 11.968 1.00 0.00 H new ATOM 39 N LYS A 2 -10.750 7.133 3.542 1.00 0.00 N ATOM 40 CA LYS A 2 -10.599 7.442 2.134 1.00 0.00 C ATOM 41 C LYS A 2 -9.141 7.535 1.747 1.00 0.00 C ATOM 42 O LYS A 2 -8.444 8.494 2.081 1.00 0.00 O ATOM 43 CB LYS A 2 -11.320 8.734 1.793 1.00 0.00 C ATOM 44 CG LYS A 2 -12.809 8.543 1.656 1.00 0.00 C ATOM 45 CD LYS A 2 -13.544 9.863 1.690 1.00 0.00 C ATOM 46 CE LYS A 2 -15.037 9.652 1.582 1.00 0.00 C ATOM 47 NZ LYS A 2 -15.610 8.987 2.783 1.00 0.00 N ATOM 0 H LYS A 2 -10.881 7.946 4.144 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.047 6.629 1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.121 9.473 2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.921 9.135 0.861 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.026 8.029 0.720 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.170 7.904 2.462 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.313 10.389 2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.202 10.496 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.527 10.615 1.436 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.252 9.049 0.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.795 7.986 2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.936 9.055 3.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.501 9.455 3.047 1.00 0.00 H new ATOM 61 N VAL A 3 -8.695 6.522 1.045 1.00 0.00 N ATOM 62 CA VAL A 3 -7.335 6.450 0.575 1.00 0.00 C ATOM 63 C VAL A 3 -7.309 6.528 -0.946 1.00 0.00 C ATOM 64 O VAL A 3 -7.965 5.749 -1.640 1.00 0.00 O ATOM 65 CB VAL A 3 -6.629 5.171 1.103 1.00 0.00 C ATOM 66 CG1 VAL A 3 -7.635 4.239 1.756 1.00 0.00 C ATOM 67 CG2 VAL A 3 -5.862 4.439 0.016 1.00 0.00 C ATOM 0 H VAL A 3 -9.269 5.721 0.783 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.778 7.301 0.967 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.902 5.495 1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.123 3.348 2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.114 4.749 2.592 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.391 3.950 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.388 3.553 0.439 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.549 4.140 -0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.098 5.098 -0.396 1.00 0.00 H new ATOM 77 N THR A 4 -6.592 7.511 -1.448 1.00 0.00 N ATOM 78 CA THR A 4 -6.445 7.705 -2.872 1.00 0.00 C ATOM 79 C THR A 4 -5.251 6.922 -3.370 1.00 0.00 C ATOM 80 O THR A 4 -4.111 7.317 -3.158 1.00 0.00 O ATOM 81 CB THR A 4 -6.245 9.193 -3.202 1.00 0.00 C ATOM 82 OG1 THR A 4 -7.312 9.969 -2.636 1.00 0.00 O ATOM 83 CG2 THR A 4 -6.191 9.419 -4.706 1.00 0.00 C ATOM 0 H THR A 4 -6.095 8.197 -0.879 1.00 0.00 H new ATOM 0 HA THR A 4 -7.353 7.354 -3.362 1.00 0.00 H new ATOM 0 HB THR A 4 -5.295 9.509 -2.772 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.157 9.729 -3.070 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.049 10.480 -4.910 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.361 8.854 -5.129 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.125 9.085 -5.158 1.00 0.00 H new ATOM 91 N LEU A 5 -5.497 5.810 -4.021 1.00 0.00 N ATOM 92 CA LEU A 5 -4.404 5.014 -4.510 1.00 0.00 C ATOM 93 C LEU A 5 -3.935 5.517 -5.846 1.00 0.00 C ATOM 94 O LEU A 5 -4.730 5.763 -6.752 1.00 0.00 O ATOM 95 CB LEU A 5 -4.760 3.537 -4.607 1.00 0.00 C ATOM 96 CG LEU A 5 -4.872 2.824 -3.263 1.00 0.00 C ATOM 97 CD1 LEU A 5 -6.323 2.603 -2.900 1.00 0.00 C ATOM 98 CD2 LEU A 5 -4.116 1.507 -3.291 1.00 0.00 C ATOM 0 H LEU A 5 -6.428 5.443 -4.220 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.596 5.111 -3.784 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.708 3.439 -5.136 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.004 3.033 -5.210 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.422 3.457 -2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.384 2.093 -1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.832 3.565 -2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.801 1.992 -3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.208 1.014 -2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.533 0.865 -4.067 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.064 1.696 -3.503 1.00 0.00 H new ATOM 110 N LYS A 6 -2.637 5.669 -5.954 1.00 0.00 N ATOM 111 CA LYS A 6 -2.025 6.044 -7.186 1.00 0.00 C ATOM 112 C LYS A 6 -1.572 4.801 -7.915 1.00 0.00 C ATOM 113 O LYS A 6 -0.609 4.133 -7.523 1.00 0.00 O ATOM 114 CB LYS A 6 -0.830 6.925 -6.893 1.00 0.00 C ATOM 115 CG LYS A 6 -0.924 8.274 -7.524 1.00 0.00 C ATOM 116 CD LYS A 6 -1.808 9.196 -6.715 1.00 0.00 C ATOM 117 CE LYS A 6 -0.985 10.252 -6.010 1.00 0.00 C ATOM 118 NZ LYS A 6 -0.580 11.343 -6.934 1.00 0.00 N ATOM 0 H LYS A 6 -1.983 5.534 -5.183 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.738 6.588 -7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.729 7.042 -5.814 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.074 6.429 -7.245 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.072 8.707 -7.613 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.322 8.179 -8.534 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.537 9.674 -7.369 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.369 8.617 -5.982 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.560 10.670 -5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.096 9.792 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.018 12.047 -6.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.010 10.948 -7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.429 11.799 -7.326 1.00 0.00 H new ATOM 132 N THR A 7 -2.291 4.484 -8.964 1.00 0.00 N ATOM 133 CA THR A 7 -1.995 3.318 -9.758 1.00 0.00 C ATOM 134 C THR A 7 -1.397 3.747 -11.081 1.00 0.00 C ATOM 135 O THR A 7 -1.502 4.911 -11.466 1.00 0.00 O ATOM 136 CB THR A 7 -3.265 2.475 -10.023 1.00 0.00 C ATOM 137 OG1 THR A 7 -4.061 3.084 -11.040 1.00 0.00 O ATOM 138 CG2 THR A 7 -4.102 2.337 -8.766 1.00 0.00 C ATOM 0 H THR A 7 -3.093 5.024 -9.290 1.00 0.00 H new ATOM 0 HA THR A 7 -1.286 2.703 -9.203 1.00 0.00 H new ATOM 0 HB THR A 7 -2.941 1.486 -10.346 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.602 3.800 -10.647 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.988 1.740 -8.982 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.515 1.847 -7.990 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.406 3.325 -8.421 1.00 0.00 H new ATOM 146 N PRO A 8 -0.749 2.820 -11.785 1.00 0.00 N ATOM 147 CA PRO A 8 -0.259 3.063 -13.141 1.00 0.00 C ATOM 148 C PRO A 8 -1.399 3.401 -14.105 1.00 0.00 C ATOM 149 O PRO A 8 -1.172 3.910 -15.201 1.00 0.00 O ATOM 150 CB PRO A 8 0.412 1.745 -13.523 1.00 0.00 C ATOM 151 CG PRO A 8 0.691 1.060 -12.226 1.00 0.00 C ATOM 152 CD PRO A 8 -0.411 1.474 -11.305 1.00 0.00 C ATOM 0 HA PRO A 8 0.417 3.916 -13.191 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.238 1.141 -14.156 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.331 1.918 -14.083 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.711 -0.023 -12.351 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.663 1.353 -11.830 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.264 0.797 -11.365 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.086 1.486 -10.265 1.00 0.00 H new ATOM 160 N SER A 9 -2.626 3.117 -13.678 1.00 0.00 N ATOM 161 CA SER A 9 -3.811 3.448 -14.445 1.00 0.00 C ATOM 162 C SER A 9 -4.349 4.828 -14.047 1.00 0.00 C ATOM 163 O SER A 9 -5.034 5.490 -14.825 1.00 0.00 O ATOM 164 CB SER A 9 -4.873 2.381 -14.199 1.00 0.00 C ATOM 165 OG SER A 9 -4.349 1.082 -14.435 1.00 0.00 O ATOM 0 H SER A 9 -2.821 2.652 -12.791 1.00 0.00 H new ATOM 0 HA SER A 9 -3.555 3.479 -15.504 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.234 2.451 -13.173 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.729 2.557 -14.851 1.00 0.00 H new ATOM 0 HG SER A 9 -5.046 0.413 -14.270 1.00 0.00 H new ATOM 171 N GLY A 10 -4.025 5.252 -12.831 1.00 0.00 N ATOM 172 CA GLY A 10 -4.488 6.535 -12.329 1.00 0.00 C ATOM 173 C GLY A 10 -4.827 6.485 -10.849 1.00 0.00 C ATOM 174 O GLY A 10 -4.801 5.418 -10.236 1.00 0.00 O ATOM 0 H GLY A 10 -3.445 4.726 -12.178 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.719 7.288 -12.498 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.368 6.847 -12.891 1.00 0.00 H new ATOM 178 N ASP A 11 -5.135 7.634 -10.269 1.00 0.00 N ATOM 179 CA ASP A 11 -5.511 7.704 -8.859 1.00 0.00 C ATOM 180 C ASP A 11 -6.990 7.409 -8.669 1.00 0.00 C ATOM 181 O ASP A 11 -7.829 7.814 -9.473 1.00 0.00 O ATOM 182 CB ASP A 11 -5.176 9.080 -8.274 1.00 0.00 C ATOM 183 CG ASP A 11 -5.887 10.218 -8.982 1.00 0.00 C ATOM 184 OD1 ASP A 11 -7.019 10.570 -8.582 1.00 0.00 O ATOM 185 OD2 ASP A 11 -5.309 10.774 -9.941 1.00 0.00 O ATOM 0 H ASP A 11 -5.133 8.533 -10.750 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.936 6.945 -8.329 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.444 9.094 -7.218 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.099 9.240 -8.332 1.00 0.00 H new ATOM 190 N LYS A 12 -7.295 6.673 -7.612 1.00 0.00 N ATOM 191 CA LYS A 12 -8.669 6.381 -7.253 1.00 0.00 C ATOM 192 C LYS A 12 -8.818 6.348 -5.743 1.00 0.00 C ATOM 193 O LYS A 12 -8.018 5.730 -5.042 1.00 0.00 O ATOM 194 CB LYS A 12 -9.093 5.038 -7.825 1.00 0.00 C ATOM 195 CG LYS A 12 -10.593 4.765 -7.740 1.00 0.00 C ATOM 196 CD LYS A 12 -11.390 5.716 -8.624 1.00 0.00 C ATOM 197 CE LYS A 12 -10.987 5.588 -10.086 1.00 0.00 C ATOM 198 NZ LYS A 12 -11.800 6.466 -10.968 1.00 0.00 N ATOM 0 H LYS A 12 -6.602 6.265 -6.985 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.304 7.165 -7.666 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.785 4.987 -8.869 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.561 4.247 -7.297 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.793 3.736 -8.039 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.923 4.866 -6.706 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.454 5.506 -8.519 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.233 6.742 -8.291 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.933 5.842 -10.195 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.100 4.551 -10.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.493 6.348 -11.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.804 6.208 -10.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.673 7.458 -10.683 1.00 0.00 H new ATOM 212 N THR A 13 -9.837 7.015 -5.254 1.00 0.00 N ATOM 213 CA THR A 13 -10.126 7.026 -3.839 1.00 0.00 C ATOM 214 C THR A 13 -11.005 5.861 -3.465 1.00 0.00 C ATOM 215 O THR A 13 -12.093 5.662 -4.014 1.00 0.00 O ATOM 216 CB THR A 13 -10.807 8.330 -3.425 1.00 0.00 C ATOM 217 OG1 THR A 13 -9.961 9.444 -3.756 1.00 0.00 O ATOM 218 CG2 THR A 13 -11.114 8.334 -1.930 1.00 0.00 C ATOM 0 H THR A 13 -10.485 7.562 -5.821 1.00 0.00 H new ATOM 0 HA THR A 13 -9.176 6.943 -3.311 1.00 0.00 H new ATOM 0 HB THR A 13 -11.749 8.416 -3.966 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.401 10.279 -3.491 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.598 9.273 -1.661 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.777 7.502 -1.693 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.186 8.230 -1.368 1.00 0.00 H new ATOM 226 N ILE A 14 -10.503 5.086 -2.539 1.00 0.00 N ATOM 227 CA ILE A 14 -11.215 3.972 -1.999 1.00 0.00 C ATOM 228 C ILE A 14 -11.569 4.275 -0.554 1.00 0.00 C ATOM 229 O ILE A 14 -11.095 5.264 0.009 1.00 0.00 O ATOM 230 CB ILE A 14 -10.343 2.710 -2.044 1.00 0.00 C ATOM 231 CG1 ILE A 14 -9.181 2.855 -1.079 1.00 0.00 C ATOM 232 CG2 ILE A 14 -9.805 2.487 -3.433 1.00 0.00 C ATOM 233 CD1 ILE A 14 -8.644 1.544 -0.556 1.00 0.00 C ATOM 0 H ILE A 14 -9.575 5.218 -2.137 1.00 0.00 H new ATOM 0 HA ILE A 14 -12.116 3.802 -2.588 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.958 1.856 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.374 3.392 -1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.498 3.467 -0.235 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.189 1.588 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.635 2.368 -4.130 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.201 3.344 -3.731 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.816 1.736 0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.435 1.012 -0.027 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.293 0.936 -1.390 1.00 0.00 H new ATOM 245 N GLU A 15 -12.386 3.438 0.046 1.00 0.00 N ATOM 246 CA GLU A 15 -12.698 3.576 1.455 1.00 0.00 C ATOM 247 C GLU A 15 -12.342 2.289 2.173 1.00 0.00 C ATOM 248 O GLU A 15 -13.074 1.300 2.103 1.00 0.00 O ATOM 249 CB GLU A 15 -14.169 3.941 1.649 1.00 0.00 C ATOM 250 CG GLU A 15 -14.534 5.267 1.000 1.00 0.00 C ATOM 251 CD GLU A 15 -15.882 5.789 1.436 1.00 0.00 C ATOM 252 OE1 GLU A 15 -15.960 6.388 2.525 1.00 0.00 O ATOM 253 OE2 GLU A 15 -16.865 5.625 0.684 1.00 0.00 O ATOM 0 H GLU A 15 -12.847 2.655 -0.417 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.108 4.387 1.882 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.793 3.152 1.230 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.390 3.990 2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.770 6.006 1.242 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.530 5.148 -0.083 1.00 0.00 H new ATOM 260 N CYS A 16 -11.197 2.298 2.845 1.00 0.00 N ATOM 261 CA CYS A 16 -10.673 1.095 3.446 1.00 0.00 C ATOM 262 C CYS A 16 -10.951 1.089 4.937 1.00 0.00 C ATOM 263 O CYS A 16 -10.492 1.970 5.665 1.00 0.00 O ATOM 264 CB CYS A 16 -9.178 0.994 3.189 1.00 0.00 C ATOM 265 SG CYS A 16 -8.547 -0.682 3.313 1.00 0.00 S ATOM 0 H CYS A 16 -10.620 3.128 2.983 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.167 0.233 2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.960 1.384 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.650 1.627 3.902 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.734 -1.128 4.520 1.00 0.00 H new ATOM 271 N PRO A 17 -11.750 0.119 5.397 1.00 0.00 N ATOM 272 CA PRO A 17 -12.098 -0.024 6.812 1.00 0.00 C ATOM 273 C PRO A 17 -10.870 -0.206 7.696 1.00 0.00 C ATOM 274 O PRO A 17 -9.814 -0.639 7.236 1.00 0.00 O ATOM 275 CB PRO A 17 -12.955 -1.288 6.846 1.00 0.00 C ATOM 276 CG PRO A 17 -13.477 -1.432 5.464 1.00 0.00 C ATOM 277 CD PRO A 17 -12.399 -0.909 4.567 1.00 0.00 C ATOM 0 HA PRO A 17 -12.602 0.864 7.193 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.366 -2.157 7.138 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.767 -1.196 7.567 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.703 -2.474 5.238 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.402 -0.869 5.334 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.700 -1.693 4.276 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -12.807 -0.488 3.648 1.00 0.00 H new ATOM 285 N ALA A 18 -11.043 0.080 8.976 1.00 0.00 N ATOM 286 CA ALA A 18 -9.952 0.041 9.940 1.00 0.00 C ATOM 287 C ALA A 18 -9.618 -1.387 10.360 1.00 0.00 C ATOM 288 O ALA A 18 -8.878 -1.607 11.315 1.00 0.00 O ATOM 289 CB ALA A 18 -10.302 0.880 11.156 1.00 0.00 C ATOM 0 H ALA A 18 -11.942 0.346 9.377 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.067 0.456 9.458 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.480 0.845 11.871 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.472 1.912 10.849 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.205 0.486 11.622 1.00 0.00 H new ATOM 295 N ASP A 19 -10.212 -2.353 9.679 1.00 0.00 N ATOM 296 CA ASP A 19 -9.928 -3.761 9.940 1.00 0.00 C ATOM 297 C ASP A 19 -9.708 -4.537 8.644 1.00 0.00 C ATOM 298 O ASP A 19 -9.374 -5.720 8.669 1.00 0.00 O ATOM 299 CB ASP A 19 -11.052 -4.409 10.752 1.00 0.00 C ATOM 300 CG ASP A 19 -12.395 -4.361 10.051 1.00 0.00 C ATOM 301 OD1 ASP A 19 -13.108 -3.347 10.197 1.00 0.00 O ATOM 302 OD2 ASP A 19 -12.752 -5.337 9.361 1.00 0.00 O ATOM 0 H ASP A 19 -10.895 -2.191 8.939 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.008 -3.799 10.523 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.792 -5.448 10.956 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.133 -3.905 11.715 1.00 0.00 H new ATOM 307 N THR A 20 -9.885 -3.865 7.518 1.00 0.00 N ATOM 308 CA THR A 20 -9.778 -4.501 6.220 1.00 0.00 C ATOM 309 C THR A 20 -8.626 -3.895 5.433 1.00 0.00 C ATOM 310 O THR A 20 -8.547 -2.682 5.304 1.00 0.00 O ATOM 311 CB THR A 20 -11.094 -4.329 5.436 1.00 0.00 C ATOM 312 OG1 THR A 20 -12.144 -5.072 6.069 1.00 0.00 O ATOM 313 CG2 THR A 20 -10.945 -4.764 3.987 1.00 0.00 C ATOM 0 H THR A 20 -10.105 -2.870 7.480 1.00 0.00 H new ATOM 0 HA THR A 20 -9.587 -5.564 6.366 1.00 0.00 H new ATOM 0 HB THR A 20 -11.348 -3.269 5.439 1.00 0.00 H new ATOM 0 HG1 THR A 20 -12.977 -4.956 5.565 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.893 -4.628 3.467 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.176 -4.161 3.503 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.659 -5.815 3.950 1.00 0.00 H new ATOM 321 N TYR A 21 -7.748 -4.747 4.907 1.00 0.00 N ATOM 322 CA TYR A 21 -6.545 -4.291 4.213 1.00 0.00 C ATOM 323 C TYR A 21 -6.891 -3.584 2.901 1.00 0.00 C ATOM 324 O TYR A 21 -7.859 -3.949 2.229 1.00 0.00 O ATOM 325 CB TYR A 21 -5.593 -5.469 3.964 1.00 0.00 C ATOM 326 CG TYR A 21 -6.184 -6.600 3.147 1.00 0.00 C ATOM 327 CD1 TYR A 21 -7.041 -7.527 3.724 1.00 0.00 C ATOM 328 CD2 TYR A 21 -5.877 -6.745 1.801 1.00 0.00 C ATOM 329 CE1 TYR A 21 -7.577 -8.561 2.984 1.00 0.00 C ATOM 330 CE2 TYR A 21 -6.410 -7.778 1.054 1.00 0.00 C ATOM 331 CZ TYR A 21 -7.260 -8.682 1.650 1.00 0.00 C ATOM 332 OH TYR A 21 -7.794 -9.711 0.906 1.00 0.00 O ATOM 0 H TYR A 21 -7.848 -5.761 4.949 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.041 -3.566 4.853 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.703 -5.098 3.455 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.268 -5.865 4.926 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.293 -7.437 4.770 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.210 -6.038 1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.243 -9.273 3.450 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.161 -7.876 0.008 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.469 -9.650 -0.017 1.00 0.00 H new ATOM 342 N ILE A 22 -6.078 -2.579 2.552 1.00 0.00 N ATOM 343 CA ILE A 22 -6.360 -1.661 1.441 1.00 0.00 C ATOM 344 C ILE A 22 -6.802 -2.382 0.175 1.00 0.00 C ATOM 345 O ILE A 22 -7.807 -2.002 -0.409 1.00 0.00 O ATOM 346 CB ILE A 22 -5.138 -0.768 1.125 1.00 0.00 C ATOM 347 CG1 ILE A 22 -4.974 0.288 2.221 1.00 0.00 C ATOM 348 CG2 ILE A 22 -5.307 -0.107 -0.236 1.00 0.00 C ATOM 349 CD1 ILE A 22 -3.537 0.562 2.632 1.00 0.00 C ATOM 0 H ILE A 22 -5.202 -2.379 3.035 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.189 -1.037 1.776 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.240 -1.386 1.095 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.423 1.220 1.878 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.534 -0.031 3.100 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.440 0.519 -0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.396 -0.875 -1.005 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.207 0.508 -0.232 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.521 1.323 3.412 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.085 -0.355 3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.973 0.915 1.769 1.00 0.00 H new ATOM 361 N LEU A 23 -6.059 -3.417 -0.226 1.00 0.00 N ATOM 362 CA LEU A 23 -6.321 -4.150 -1.475 1.00 0.00 C ATOM 363 C LEU A 23 -7.803 -4.384 -1.698 1.00 0.00 C ATOM 364 O LEU A 23 -8.303 -4.104 -2.767 1.00 0.00 O ATOM 365 CB LEU A 23 -5.585 -5.491 -1.474 1.00 0.00 C ATOM 366 CG LEU A 23 -5.792 -6.418 -2.680 1.00 0.00 C ATOM 367 CD1 LEU A 23 -7.086 -7.215 -2.577 1.00 0.00 C ATOM 368 CD2 LEU A 23 -5.745 -5.638 -3.985 1.00 0.00 C ATOM 0 H LEU A 23 -5.261 -3.772 0.301 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.951 -3.530 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.518 -5.288 -1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.881 -6.036 -0.577 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.969 -7.132 -2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.189 -7.856 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.064 -7.830 -1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.932 -6.530 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.895 -6.320 -4.822 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.532 -4.884 -3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.775 -5.151 -4.083 1.00 0.00 H new ATOM 380 N ASP A 24 -8.489 -4.891 -0.692 1.00 0.00 N ATOM 381 CA ASP A 24 -9.916 -5.224 -0.826 1.00 0.00 C ATOM 382 C ASP A 24 -10.707 -4.047 -1.393 1.00 0.00 C ATOM 383 O ASP A 24 -11.436 -4.181 -2.378 1.00 0.00 O ATOM 384 CB ASP A 24 -10.509 -5.612 0.524 1.00 0.00 C ATOM 385 CG ASP A 24 -11.943 -6.098 0.404 1.00 0.00 C ATOM 386 OD1 ASP A 24 -12.146 -7.293 0.099 1.00 0.00 O ATOM 387 OD2 ASP A 24 -12.872 -5.289 0.612 1.00 0.00 O ATOM 0 H ASP A 24 -8.094 -5.085 0.228 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.987 -6.067 -1.513 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.899 -6.394 0.975 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.473 -4.753 1.195 1.00 0.00 H new ATOM 392 N ALA A 25 -10.541 -2.894 -0.780 1.00 0.00 N ATOM 393 CA ALA A 25 -11.182 -1.673 -1.249 1.00 0.00 C ATOM 394 C ALA A 25 -10.507 -1.154 -2.520 1.00 0.00 C ATOM 395 O ALA A 25 -11.153 -0.563 -3.385 1.00 0.00 O ATOM 396 CB ALA A 25 -11.159 -0.634 -0.145 1.00 0.00 C ATOM 0 H ALA A 25 -9.963 -2.772 0.052 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.220 -1.889 -1.503 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.639 0.280 -0.495 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.695 -1.015 0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.127 -0.419 0.131 1.00 0.00 H new ATOM 402 N ALA A 26 -9.207 -1.394 -2.623 1.00 0.00 N ATOM 403 CA ALA A 26 -8.414 -0.990 -3.776 1.00 0.00 C ATOM 404 C ALA A 26 -8.960 -1.615 -5.064 1.00 0.00 C ATOM 405 O ALA A 26 -9.244 -0.920 -6.038 1.00 0.00 O ATOM 406 CB ALA A 26 -6.964 -1.392 -3.571 1.00 0.00 C ATOM 0 H ALA A 26 -8.669 -1.878 -1.904 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.476 0.094 -3.874 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.376 -1.087 -4.437 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.574 -0.904 -2.678 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.900 -2.474 -3.451 1.00 0.00 H new ATOM 412 N GLU A 27 -9.127 -2.932 -5.049 1.00 0.00 N ATOM 413 CA GLU A 27 -9.616 -3.667 -6.197 1.00 0.00 C ATOM 414 C GLU A 27 -11.085 -3.353 -6.445 1.00 0.00 C ATOM 415 O GLU A 27 -11.544 -3.352 -7.587 1.00 0.00 O ATOM 416 CB GLU A 27 -9.405 -5.169 -6.004 1.00 0.00 C ATOM 417 CG GLU A 27 -9.770 -5.684 -4.621 1.00 0.00 C ATOM 418 CD GLU A 27 -10.173 -7.145 -4.630 1.00 0.00 C ATOM 419 OE1 GLU A 27 -9.340 -7.997 -4.988 1.00 0.00 O ATOM 420 OE2 GLU A 27 -11.329 -7.451 -4.263 1.00 0.00 O ATOM 0 H GLU A 27 -8.926 -3.516 -4.237 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.049 -3.355 -7.074 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.998 -5.705 -6.745 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.359 -5.405 -6.201 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.920 -5.550 -3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.589 -5.087 -4.220 1.00 0.00 H new ATOM 427 N GLU A 28 -11.814 -3.079 -5.365 1.00 0.00 N ATOM 428 CA GLU A 28 -13.200 -2.629 -5.459 1.00 0.00 C ATOM 429 C GLU A 28 -13.272 -1.375 -6.310 1.00 0.00 C ATOM 430 O GLU A 28 -14.125 -1.230 -7.187 1.00 0.00 O ATOM 431 CB GLU A 28 -13.728 -2.300 -4.068 1.00 0.00 C ATOM 432 CG GLU A 28 -15.245 -2.325 -3.959 1.00 0.00 C ATOM 433 CD GLU A 28 -15.834 -3.689 -4.252 1.00 0.00 C ATOM 434 OE1 GLU A 28 -16.125 -3.980 -5.435 1.00 0.00 O ATOM 435 OE2 GLU A 28 -16.014 -4.478 -3.304 1.00 0.00 O ATOM 0 H GLU A 28 -11.465 -3.162 -4.410 1.00 0.00 H new ATOM 0 HA GLU A 28 -13.799 -3.421 -5.908 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -13.311 -3.011 -3.355 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -13.370 -1.312 -3.779 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -15.537 -2.017 -2.955 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -15.666 -1.596 -4.652 1.00 0.00 H new ATOM 442 N ALA A 29 -12.342 -0.484 -6.024 1.00 0.00 N ATOM 443 CA ALA A 29 -12.217 0.791 -6.735 1.00 0.00 C ATOM 444 C ALA A 29 -11.867 0.591 -8.207 1.00 0.00 C ATOM 445 O ALA A 29 -12.182 1.433 -9.047 1.00 0.00 O ATOM 446 CB ALA A 29 -11.166 1.642 -6.065 1.00 0.00 C ATOM 0 H ALA A 29 -11.646 -0.617 -5.291 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.183 1.294 -6.694 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.074 2.590 -6.595 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.455 1.830 -5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.209 1.121 -6.085 1.00 0.00 H new ATOM 452 N GLY A 30 -11.214 -0.516 -8.522 1.00 0.00 N ATOM 453 CA GLY A 30 -10.914 -0.816 -9.908 1.00 0.00 C ATOM 454 C GLY A 30 -9.434 -0.859 -10.196 1.00 0.00 C ATOM 455 O GLY A 30 -9.024 -0.909 -11.355 1.00 0.00 O ATOM 0 H GLY A 30 -10.887 -1.209 -7.849 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.357 -1.777 -10.170 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.381 -0.065 -10.546 1.00 0.00 H new ATOM 459 N LEU A 31 -8.629 -0.827 -9.152 1.00 0.00 N ATOM 460 CA LEU A 31 -7.185 -0.834 -9.306 1.00 0.00 C ATOM 461 C LEU A 31 -6.694 -2.250 -9.551 1.00 0.00 C ATOM 462 O LEU A 31 -7.141 -3.187 -8.885 1.00 0.00 O ATOM 463 CB LEU A 31 -6.541 -0.280 -8.045 1.00 0.00 C ATOM 464 CG LEU A 31 -7.325 0.842 -7.367 1.00 0.00 C ATOM 465 CD1 LEU A 31 -6.608 1.282 -6.119 1.00 0.00 C ATOM 466 CD2 LEU A 31 -7.542 2.021 -8.298 1.00 0.00 C ATOM 0 H LEU A 31 -8.950 -0.796 -8.184 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.912 -0.213 -10.159 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.410 -1.095 -7.333 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.546 0.089 -8.294 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.308 0.453 -7.102 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.171 2.082 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.520 0.439 -5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.613 1.644 -6.379 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.103 2.797 -7.778 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.577 2.419 -8.612 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.102 1.694 -9.174 1.00 0.00 H new ATOM 478 N ASP A 32 -5.776 -2.415 -10.492 1.00 0.00 N ATOM 479 CA ASP A 32 -5.235 -3.736 -10.789 1.00 0.00 C ATOM 480 C ASP A 32 -4.057 -4.032 -9.870 1.00 0.00 C ATOM 481 O ASP A 32 -2.933 -4.269 -10.309 1.00 0.00 O ATOM 482 CB ASP A 32 -4.823 -3.848 -12.258 1.00 0.00 C ATOM 483 CG ASP A 32 -4.546 -5.283 -12.678 1.00 0.00 C ATOM 484 OD1 ASP A 32 -5.516 -6.050 -12.872 1.00 0.00 O ATOM 485 OD2 ASP A 32 -3.360 -5.656 -12.809 1.00 0.00 O ATOM 0 H ASP A 32 -5.392 -1.659 -11.059 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.014 -4.477 -10.611 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.613 -3.435 -12.886 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.932 -3.244 -12.429 1.00 0.00 H new ATOM 490 N LEU A 33 -4.330 -3.974 -8.581 1.00 0.00 N ATOM 491 CA LEU A 33 -3.344 -4.270 -7.563 1.00 0.00 C ATOM 492 C LEU A 33 -3.258 -5.781 -7.379 1.00 0.00 C ATOM 493 O LEU A 33 -4.274 -6.439 -7.165 1.00 0.00 O ATOM 494 CB LEU A 33 -3.757 -3.576 -6.263 1.00 0.00 C ATOM 495 CG LEU A 33 -2.629 -3.260 -5.281 1.00 0.00 C ATOM 496 CD1 LEU A 33 -3.122 -2.259 -4.255 1.00 0.00 C ATOM 497 CD2 LEU A 33 -2.130 -4.519 -4.589 1.00 0.00 C ATOM 0 H LEU A 33 -5.245 -3.719 -8.210 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.360 -3.904 -7.857 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.262 -2.644 -6.517 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.488 -4.206 -5.755 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.794 -2.835 -5.837 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.319 -2.032 -3.553 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.433 -1.344 -4.759 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.969 -2.680 -3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.328 -4.261 -3.897 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.950 -4.981 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.754 -5.219 -5.335 1.00 0.00 H new ATOM 509 N PRO A 34 -2.051 -6.350 -7.494 1.00 0.00 N ATOM 510 CA PRO A 34 -1.839 -7.798 -7.375 1.00 0.00 C ATOM 511 C PRO A 34 -2.199 -8.333 -5.993 1.00 0.00 C ATOM 512 O PRO A 34 -1.767 -7.794 -4.976 1.00 0.00 O ATOM 513 CB PRO A 34 -0.338 -7.963 -7.632 1.00 0.00 C ATOM 514 CG PRO A 34 0.241 -6.631 -7.311 1.00 0.00 C ATOM 515 CD PRO A 34 -0.790 -5.635 -7.743 1.00 0.00 C ATOM 0 HA PRO A 34 -2.471 -8.354 -8.068 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.089 -8.744 -7.003 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.140 -8.243 -8.667 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.452 -6.541 -6.245 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.183 -6.475 -7.837 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.727 -4.711 -7.168 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.678 -5.365 -8.793 1.00 0.00 H new ATOM 523 N TYR A 35 -2.982 -9.397 -5.963 1.00 0.00 N ATOM 524 CA TYR A 35 -3.371 -10.030 -4.713 1.00 0.00 C ATOM 525 C TYR A 35 -3.253 -11.542 -4.830 1.00 0.00 C ATOM 526 O TYR A 35 -3.501 -12.112 -5.894 1.00 0.00 O ATOM 527 CB TYR A 35 -4.798 -9.632 -4.318 1.00 0.00 C ATOM 528 CG TYR A 35 -5.824 -9.772 -5.427 1.00 0.00 C ATOM 529 CD1 TYR A 35 -6.507 -10.965 -5.631 1.00 0.00 C ATOM 530 CD2 TYR A 35 -6.113 -8.704 -6.266 1.00 0.00 C ATOM 531 CE1 TYR A 35 -7.446 -11.086 -6.638 1.00 0.00 C ATOM 532 CE2 TYR A 35 -7.048 -8.817 -7.274 1.00 0.00 C ATOM 533 CZ TYR A 35 -7.711 -10.008 -7.457 1.00 0.00 C ATOM 534 OH TYR A 35 -8.646 -10.120 -8.463 1.00 0.00 O ATOM 0 H TYR A 35 -3.364 -9.844 -6.796 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.696 -9.685 -3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.111 -10.245 -3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.791 -8.597 -3.976 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -6.301 -11.811 -4.992 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.596 -7.766 -6.127 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.969 -12.019 -6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.258 -7.975 -7.916 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.712 -9.269 -8.945 1.00 0.00 H new ATOM 544 N SER A 36 -2.850 -12.187 -3.746 1.00 0.00 N ATOM 545 CA SER A 36 -2.708 -13.632 -3.741 1.00 0.00 C ATOM 546 C SER A 36 -2.876 -14.194 -2.333 1.00 0.00 C ATOM 547 O SER A 36 -3.886 -14.827 -2.030 1.00 0.00 O ATOM 548 CB SER A 36 -1.343 -14.034 -4.315 1.00 0.00 C ATOM 549 OG SER A 36 -1.212 -15.445 -4.396 1.00 0.00 O ATOM 0 H SER A 36 -2.617 -11.734 -2.863 1.00 0.00 H new ATOM 0 HA SER A 36 -3.493 -14.052 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.221 -13.598 -5.306 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.549 -13.628 -3.688 1.00 0.00 H new ATOM 0 HG SER A 36 -0.333 -15.671 -4.767 1.00 0.00 H new ATOM 555 N CYS A 37 -1.901 -13.939 -1.471 1.00 0.00 N ATOM 556 CA CYS A 37 -1.874 -14.547 -0.150 1.00 0.00 C ATOM 557 C CYS A 37 -2.820 -13.848 0.816 1.00 0.00 C ATOM 558 O CYS A 37 -3.332 -14.473 1.743 1.00 0.00 O ATOM 559 CB CYS A 37 -0.457 -14.494 0.414 1.00 0.00 C ATOM 560 SG CYS A 37 0.157 -12.808 0.653 1.00 0.00 S ATOM 0 H CYS A 37 -1.118 -13.314 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.201 -15.581 -0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.433 -15.020 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.215 -15.026 -0.260 1.00 0.00 H new ATOM 565 N ARG A 38 -3.025 -12.544 0.582 1.00 0.00 N ATOM 566 CA ARG A 38 -3.766 -11.652 1.485 1.00 0.00 C ATOM 567 C ARG A 38 -3.291 -11.820 2.931 1.00 0.00 C ATOM 568 O ARG A 38 -4.059 -11.655 3.880 1.00 0.00 O ATOM 569 CB ARG A 38 -5.299 -11.817 1.365 1.00 0.00 C ATOM 570 CG ARG A 38 -5.858 -13.169 1.790 1.00 0.00 C ATOM 571 CD ARG A 38 -7.379 -13.195 1.731 1.00 0.00 C ATOM 572 NE ARG A 38 -7.893 -12.914 0.388 1.00 0.00 N ATOM 573 CZ ARG A 38 -9.181 -12.998 0.048 1.00 0.00 C ATOM 574 NH1 ARG A 38 -10.089 -13.355 0.949 1.00 0.00 N ATOM 575 NH2 ARG A 38 -9.560 -12.714 -1.191 1.00 0.00 N ATOM 0 H ARG A 38 -2.676 -12.072 -0.252 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.547 -10.631 1.172 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.776 -11.043 1.966 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.584 -11.637 0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.456 -13.948 1.143 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.530 -13.396 2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.735 -14.173 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -7.779 -12.461 2.431 1.00 0.00 H new ATOM 0 HE ARG A 38 -7.225 -12.637 -0.332 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -9.803 -13.566 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -11.072 -13.418 0.685 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.867 -12.431 -1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -10.544 -12.778 -1.451 1.00 0.00 H new ATOM 589 N ALA A 39 -2.005 -12.137 3.078 1.00 0.00 N ATOM 590 CA ALA A 39 -1.397 -12.325 4.389 1.00 0.00 C ATOM 591 C ALA A 39 0.021 -11.754 4.428 1.00 0.00 C ATOM 592 O ALA A 39 0.677 -11.758 5.472 1.00 0.00 O ATOM 593 CB ALA A 39 -1.388 -13.801 4.761 1.00 0.00 C ATOM 0 H ALA A 39 -1.362 -12.269 2.297 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.996 -11.782 5.120 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.931 -13.926 5.743 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.411 -14.176 4.787 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.815 -14.359 4.020 1.00 0.00 H new ATOM 599 N GLY A 40 0.492 -11.265 3.288 1.00 0.00 N ATOM 600 CA GLY A 40 1.788 -10.618 3.240 1.00 0.00 C ATOM 601 C GLY A 40 2.927 -11.597 3.043 1.00 0.00 C ATOM 602 O GLY A 40 3.949 -11.510 3.724 1.00 0.00 O ATOM 0 H GLY A 40 -0.001 -11.305 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.796 -9.891 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.947 -10.064 4.165 1.00 0.00 H new ATOM 606 N ALA A 41 2.756 -12.532 2.119 1.00 0.00 N ATOM 607 CA ALA A 41 3.789 -13.520 1.837 1.00 0.00 C ATOM 608 C ALA A 41 4.770 -12.997 0.791 1.00 0.00 C ATOM 609 O ALA A 41 5.817 -13.600 0.549 1.00 0.00 O ATOM 610 CB ALA A 41 3.162 -14.825 1.372 1.00 0.00 C ATOM 0 H ALA A 41 1.913 -12.628 1.552 1.00 0.00 H new ATOM 0 HA ALA A 41 4.342 -13.708 2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.947 -15.553 1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.505 -15.211 2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.584 -14.648 0.465 1.00 0.00 H new ATOM 616 N CYS A 42 4.430 -11.871 0.186 1.00 0.00 N ATOM 617 CA CYS A 42 5.285 -11.246 -0.809 1.00 0.00 C ATOM 618 C CYS A 42 5.281 -9.730 -0.630 1.00 0.00 C ATOM 619 O CYS A 42 4.593 -9.204 0.246 1.00 0.00 O ATOM 620 CB CYS A 42 4.816 -11.630 -2.215 1.00 0.00 C ATOM 621 SG CYS A 42 3.055 -11.341 -2.525 1.00 0.00 S ATOM 0 H CYS A 42 3.561 -11.368 0.368 1.00 0.00 H new ATOM 0 HA CYS A 42 6.307 -11.602 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.398 -11.067 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.033 -12.685 -2.381 1.00 0.00 H new ATOM 626 N SER A 43 6.072 -9.034 -1.433 1.00 0.00 N ATOM 627 CA SER A 43 6.156 -7.585 -1.350 1.00 0.00 C ATOM 628 C SER A 43 5.951 -6.942 -2.717 1.00 0.00 C ATOM 629 O SER A 43 6.209 -5.753 -2.898 1.00 0.00 O ATOM 630 CB SER A 43 7.508 -7.170 -0.772 1.00 0.00 C ATOM 631 OG SER A 43 7.686 -7.708 0.527 1.00 0.00 O ATOM 0 H SER A 43 6.665 -9.451 -2.150 1.00 0.00 H new ATOM 0 HA SER A 43 5.361 -7.237 -0.690 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.309 -7.514 -1.426 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.573 -6.083 -0.732 1.00 0.00 H new ATOM 0 HG SER A 43 8.640 -7.864 0.689 1.00 0.00 H new ATOM 637 N SER A 44 5.477 -7.730 -3.671 1.00 0.00 N ATOM 638 CA SER A 44 5.188 -7.222 -5.005 1.00 0.00 C ATOM 639 C SER A 44 3.950 -6.334 -4.958 1.00 0.00 C ATOM 640 O SER A 44 3.795 -5.391 -5.734 1.00 0.00 O ATOM 641 CB SER A 44 4.966 -8.387 -5.964 1.00 0.00 C ATOM 642 OG SER A 44 5.989 -9.361 -5.820 1.00 0.00 O ATOM 0 H SER A 44 5.284 -8.724 -3.547 1.00 0.00 H new ATOM 0 HA SER A 44 6.033 -6.632 -5.359 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.995 -8.842 -5.771 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.948 -8.021 -6.990 1.00 0.00 H new ATOM 0 HG SER A 44 5.827 -10.100 -6.443 1.00 0.00 H new ATOM 648 N CYS A 45 3.080 -6.648 -4.020 1.00 0.00 N ATOM 649 CA CYS A 45 1.862 -5.896 -3.806 1.00 0.00 C ATOM 650 C CYS A 45 2.084 -4.787 -2.784 1.00 0.00 C ATOM 651 O CYS A 45 1.131 -4.260 -2.204 1.00 0.00 O ATOM 652 CB CYS A 45 0.793 -6.866 -3.319 1.00 0.00 C ATOM 653 SG CYS A 45 1.435 -8.542 -3.087 1.00 0.00 S ATOM 0 H CYS A 45 3.199 -7.435 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 45 1.547 -5.423 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.380 -6.504 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.026 -6.890 -4.038 1.00 0.00 H new ATOM 658 N ALA A 46 3.343 -4.430 -2.542 1.00 0.00 N ATOM 659 CA ALA A 46 3.628 -3.426 -1.541 1.00 0.00 C ATOM 660 C ALA A 46 3.487 -2.024 -2.117 1.00 0.00 C ATOM 661 O ALA A 46 4.313 -1.576 -2.917 1.00 0.00 O ATOM 662 CB ALA A 46 5.010 -3.641 -0.915 1.00 0.00 C ATOM 0 H ALA A 46 4.160 -4.815 -3.017 1.00 0.00 H new ATOM 0 HA ALA A 46 2.891 -3.530 -0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.194 -2.870 -0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.046 -4.622 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.774 -3.584 -1.691 1.00 0.00 H new ATOM 668 N GLY A 47 2.464 -1.321 -1.648 1.00 0.00 N ATOM 669 CA GLY A 47 2.190 0.018 -2.120 1.00 0.00 C ATOM 670 C GLY A 47 3.040 1.040 -1.414 1.00 0.00 C ATOM 671 O GLY A 47 3.814 0.699 -0.525 1.00 0.00 O ATOM 0 H GLY A 47 1.813 -1.662 -0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.373 0.071 -3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.136 0.251 -1.965 1.00 0.00 H new ATOM 675 N LYS A 48 2.950 2.288 -1.831 1.00 0.00 N ATOM 676 CA LYS A 48 3.730 3.347 -1.219 1.00 0.00 C ATOM 677 C LYS A 48 2.823 4.351 -0.543 1.00 0.00 C ATOM 678 O LYS A 48 1.927 4.911 -1.164 1.00 0.00 O ATOM 679 CB LYS A 48 4.577 4.063 -2.269 1.00 0.00 C ATOM 680 CG LYS A 48 5.831 3.338 -2.706 1.00 0.00 C ATOM 681 CD LYS A 48 5.672 1.836 -2.679 1.00 0.00 C ATOM 682 CE LYS A 48 6.504 1.217 -1.586 1.00 0.00 C ATOM 683 NZ LYS A 48 6.628 -0.255 -1.765 1.00 0.00 N ATOM 0 H LYS A 48 2.344 2.594 -2.592 1.00 0.00 H new ATOM 0 HA LYS A 48 4.385 2.895 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.958 4.242 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.862 5.039 -1.876 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.096 3.654 -3.715 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.657 3.624 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.623 1.582 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.966 1.420 -3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.496 1.669 -1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.052 1.430 -0.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.797 -0.704 -0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.750 -0.630 -2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.424 -0.461 -2.401 1.00 0.00 H new ATOM 697 N VAL A 49 3.070 4.588 0.724 1.00 0.00 N ATOM 698 CA VAL A 49 2.320 5.580 1.464 1.00 0.00 C ATOM 699 C VAL A 49 2.726 6.973 0.985 1.00 0.00 C ATOM 700 O VAL A 49 3.771 7.500 1.365 1.00 0.00 O ATOM 701 CB VAL A 49 2.526 5.441 3.001 1.00 0.00 C ATOM 702 CG1 VAL A 49 1.977 6.652 3.743 1.00 0.00 C ATOM 703 CG2 VAL A 49 1.858 4.180 3.513 1.00 0.00 C ATOM 0 H VAL A 49 3.787 4.106 1.267 1.00 0.00 H new ATOM 0 HA VAL A 49 1.258 5.421 1.276 1.00 0.00 H new ATOM 0 HB VAL A 49 3.598 5.380 3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.136 6.525 4.814 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.492 7.551 3.404 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.910 6.748 3.543 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.012 4.098 4.589 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.790 4.222 3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.292 3.312 3.017 1.00 0.00 H new ATOM 713 N ALA A 50 1.906 7.539 0.114 1.00 0.00 N ATOM 714 CA ALA A 50 2.170 8.842 -0.464 1.00 0.00 C ATOM 715 C ALA A 50 1.696 9.932 0.479 1.00 0.00 C ATOM 716 O ALA A 50 2.317 10.986 0.614 1.00 0.00 O ATOM 717 CB ALA A 50 1.445 8.947 -1.790 1.00 0.00 C ATOM 0 H ALA A 50 1.041 7.107 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 50 3.241 8.964 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.637 9.924 -2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.802 8.167 -2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.374 8.826 -1.630 1.00 0.00 H new ATOM 723 N ALA A 51 0.584 9.649 1.128 1.00 0.00 N ATOM 724 CA ALA A 51 -0.031 10.561 2.059 1.00 0.00 C ATOM 725 C ALA A 51 -0.652 9.768 3.182 1.00 0.00 C ATOM 726 O ALA A 51 -0.785 8.550 3.074 1.00 0.00 O ATOM 727 CB ALA A 51 -1.101 11.367 1.359 1.00 0.00 C ATOM 0 H ALA A 51 0.080 8.769 1.019 1.00 0.00 H new ATOM 0 HA ALA A 51 0.723 11.241 2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.562 12.054 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.654 11.934 0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.860 10.695 0.960 1.00 0.00 H new ATOM 733 N GLY A 52 -1.043 10.456 4.238 1.00 0.00 N ATOM 734 CA GLY A 52 -1.727 9.813 5.336 1.00 0.00 C ATOM 735 C GLY A 52 -0.888 8.741 5.991 1.00 0.00 C ATOM 736 O GLY A 52 0.340 8.755 5.891 1.00 0.00 O ATOM 0 H GLY A 52 -0.897 11.459 4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.999 10.562 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.656 9.372 4.973 1.00 0.00 H new ATOM 740 N THR A 53 -1.546 7.808 6.656 1.00 0.00 N ATOM 741 CA THR A 53 -0.861 6.695 7.282 1.00 0.00 C ATOM 742 C THR A 53 -1.669 5.418 7.129 1.00 0.00 C ATOM 743 O THR A 53 -2.851 5.455 6.769 1.00 0.00 O ATOM 744 CB THR A 53 -0.603 6.948 8.776 1.00 0.00 C ATOM 745 OG1 THR A 53 -1.840 7.212 9.452 1.00 0.00 O ATOM 746 CG2 THR A 53 0.343 8.119 8.975 1.00 0.00 C ATOM 0 H THR A 53 -2.559 7.801 6.776 1.00 0.00 H new ATOM 0 HA THR A 53 0.100 6.589 6.778 1.00 0.00 H new ATOM 0 HB THR A 53 -0.142 6.053 9.194 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.666 7.370 10.403 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.508 8.276 10.041 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.294 7.905 8.488 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.094 9.018 8.539 1.00 0.00 H new ATOM 754 N VAL A 54 -1.031 4.297 7.412 1.00 0.00 N ATOM 755 CA VAL A 54 -1.649 2.988 7.276 1.00 0.00 C ATOM 756 C VAL A 54 -1.172 2.075 8.407 1.00 0.00 C ATOM 757 O VAL A 54 -0.206 2.394 9.102 1.00 0.00 O ATOM 758 CB VAL A 54 -1.270 2.335 5.937 1.00 0.00 C ATOM 759 CG1 VAL A 54 -1.706 3.182 4.749 1.00 0.00 C ATOM 760 CG2 VAL A 54 0.224 2.084 5.907 1.00 0.00 C ATOM 0 H VAL A 54 -0.067 4.267 7.744 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.730 3.121 7.318 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.798 1.385 5.854 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.419 2.684 3.823 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.788 3.311 4.772 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.223 4.158 4.801 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.496 1.621 4.959 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.754 3.030 6.014 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.498 1.420 6.727 1.00 0.00 H new ATOM 770 N ASP A 55 -1.843 0.948 8.589 1.00 0.00 N ATOM 771 CA ASP A 55 -1.428 -0.037 9.575 1.00 0.00 C ATOM 772 C ASP A 55 -0.777 -1.229 8.893 1.00 0.00 C ATOM 773 O ASP A 55 -1.463 -2.121 8.405 1.00 0.00 O ATOM 774 CB ASP A 55 -2.616 -0.511 10.415 1.00 0.00 C ATOM 775 CG ASP A 55 -2.199 -1.484 11.499 1.00 0.00 C ATOM 776 OD1 ASP A 55 -1.648 -1.031 12.524 1.00 0.00 O ATOM 777 OD2 ASP A 55 -2.423 -2.702 11.339 1.00 0.00 O ATOM 0 H ASP A 55 -2.680 0.693 8.065 1.00 0.00 H new ATOM 0 HA ASP A 55 -0.704 0.439 10.236 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.103 0.351 10.871 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.351 -0.986 9.766 1.00 0.00 H new ATOM 782 N GLN A 56 0.546 -1.222 8.852 1.00 0.00 N ATOM 783 CA GLN A 56 1.318 -2.312 8.267 1.00 0.00 C ATOM 784 C GLN A 56 2.348 -2.814 9.275 1.00 0.00 C ATOM 785 O GLN A 56 3.547 -2.840 8.999 1.00 0.00 O ATOM 786 CB GLN A 56 2.017 -1.854 6.988 1.00 0.00 C ATOM 787 CG GLN A 56 2.766 -0.548 7.144 1.00 0.00 C ATOM 788 CD GLN A 56 3.858 -0.378 6.133 1.00 0.00 C ATOM 789 OE1 GLN A 56 4.400 -1.348 5.603 1.00 0.00 O ATOM 790 NE2 GLN A 56 4.197 0.864 5.877 1.00 0.00 N ATOM 0 H GLN A 56 1.117 -0.462 9.223 1.00 0.00 H new ATOM 0 HA GLN A 56 0.636 -3.124 8.013 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.715 -2.628 6.668 1.00 0.00 H new ATOM 0 HB3 GLN A 56 1.275 -1.746 6.197 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.064 0.281 7.055 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.194 -0.498 8.145 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.714 1.631 6.345 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.943 1.062 5.210 1.00 0.00 H new ATOM 799 N SER A 57 1.862 -3.204 10.446 1.00 0.00 N ATOM 800 CA SER A 57 2.725 -3.604 11.552 1.00 0.00 C ATOM 801 C SER A 57 3.696 -4.714 11.140 1.00 0.00 C ATOM 802 O SER A 57 4.900 -4.607 11.375 1.00 0.00 O ATOM 803 CB SER A 57 1.879 -4.050 12.749 1.00 0.00 C ATOM 804 OG SER A 57 2.681 -4.242 13.904 1.00 0.00 O ATOM 0 H SER A 57 0.865 -3.252 10.656 1.00 0.00 H new ATOM 0 HA SER A 57 3.320 -2.737 11.839 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.114 -3.302 12.955 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.361 -4.977 12.505 1.00 0.00 H new ATOM 0 HG SER A 57 2.115 -4.525 14.652 1.00 0.00 H new ATOM 810 N ASP A 58 3.182 -5.768 10.518 1.00 0.00 N ATOM 811 CA ASP A 58 4.021 -6.885 10.103 1.00 0.00 C ATOM 812 C ASP A 58 3.652 -7.338 8.704 1.00 0.00 C ATOM 813 O ASP A 58 2.697 -8.089 8.523 1.00 0.00 O ATOM 814 CB ASP A 58 3.886 -8.067 11.067 1.00 0.00 C ATOM 815 CG ASP A 58 4.466 -7.784 12.435 1.00 0.00 C ATOM 816 OD1 ASP A 58 5.690 -7.957 12.613 1.00 0.00 O ATOM 817 OD2 ASP A 58 3.699 -7.408 13.345 1.00 0.00 O ATOM 0 H ASP A 58 2.193 -5.873 10.291 1.00 0.00 H new ATOM 0 HA ASP A 58 5.054 -6.538 10.113 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.832 -8.325 11.172 1.00 0.00 H new ATOM 0 HB3 ASP A 58 4.386 -8.936 10.639 1.00 0.00 H new ATOM 822 N GLN A 59 4.402 -6.883 7.714 1.00 0.00 N ATOM 823 CA GLN A 59 4.134 -7.279 6.343 1.00 0.00 C ATOM 824 C GLN A 59 5.263 -8.121 5.747 1.00 0.00 C ATOM 825 O GLN A 59 5.035 -9.258 5.337 1.00 0.00 O ATOM 826 CB GLN A 59 3.795 -6.064 5.457 1.00 0.00 C ATOM 827 CG GLN A 59 4.574 -4.777 5.738 1.00 0.00 C ATOM 828 CD GLN A 59 5.844 -4.647 4.918 1.00 0.00 C ATOM 829 OE1 GLN A 59 6.908 -5.082 5.345 1.00 0.00 O ATOM 830 NE2 GLN A 59 5.754 -4.030 3.736 1.00 0.00 N ATOM 0 H GLN A 59 5.191 -6.247 7.832 1.00 0.00 H new ATOM 0 HA GLN A 59 3.252 -7.919 6.368 1.00 0.00 H new ATOM 0 HB2 GLN A 59 3.961 -6.343 4.417 1.00 0.00 H new ATOM 0 HB3 GLN A 59 2.732 -5.850 5.564 1.00 0.00 H new ATOM 0 HG2 GLN A 59 3.931 -3.921 5.535 1.00 0.00 H new ATOM 0 HG3 GLN A 59 4.829 -4.740 6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 59 4.853 -3.680 3.411 1.00 0.00 H new ATOM 0 HE22 GLN A 59 6.586 -3.909 3.159 1.00 0.00 H new ATOM 839 N SER A 60 6.469 -7.578 5.706 1.00 0.00 N ATOM 840 CA SER A 60 7.611 -8.256 5.100 1.00 0.00 C ATOM 841 C SER A 60 8.925 -7.623 5.575 1.00 0.00 C ATOM 842 O SER A 60 9.057 -7.265 6.747 1.00 0.00 O ATOM 843 CB SER A 60 7.520 -8.185 3.568 1.00 0.00 C ATOM 844 OG SER A 60 6.350 -8.823 3.082 1.00 0.00 O ATOM 0 H SER A 60 6.687 -6.658 6.089 1.00 0.00 H new ATOM 0 HA SER A 60 7.594 -9.301 5.408 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.524 -7.142 3.251 1.00 0.00 H new ATOM 0 HB3 SER A 60 8.400 -8.655 3.129 1.00 0.00 H new ATOM 0 HG SER A 60 5.949 -9.360 3.797 1.00 0.00 H new ATOM 850 N PHE A 61 9.881 -7.465 4.659 1.00 0.00 N ATOM 851 CA PHE A 61 11.193 -6.907 4.990 1.00 0.00 C ATOM 852 C PHE A 61 11.189 -5.376 4.934 1.00 0.00 C ATOM 853 O PHE A 61 12.237 -4.742 4.807 1.00 0.00 O ATOM 854 CB PHE A 61 12.271 -7.480 4.052 1.00 0.00 C ATOM 855 CG PHE A 61 11.981 -7.326 2.578 1.00 0.00 C ATOM 856 CD1 PHE A 61 11.140 -8.212 1.926 1.00 0.00 C ATOM 857 CD2 PHE A 61 12.567 -6.304 1.842 1.00 0.00 C ATOM 858 CE1 PHE A 61 10.885 -8.085 0.573 1.00 0.00 C ATOM 859 CE2 PHE A 61 12.312 -6.171 0.487 1.00 0.00 C ATOM 860 CZ PHE A 61 11.471 -7.062 -0.146 1.00 0.00 C ATOM 0 H PHE A 61 9.770 -7.717 3.677 1.00 0.00 H new ATOM 0 HA PHE A 61 11.427 -7.196 6.015 1.00 0.00 H new ATOM 0 HB2 PHE A 61 13.220 -6.992 4.273 1.00 0.00 H new ATOM 0 HB3 PHE A 61 12.398 -8.540 4.273 1.00 0.00 H new ATOM 0 HD1 PHE A 61 10.677 -9.014 2.482 1.00 0.00 H new ATOM 0 HD2 PHE A 61 13.229 -5.605 2.332 1.00 0.00 H new ATOM 0 HE1 PHE A 61 10.228 -8.785 0.079 1.00 0.00 H new ATOM 0 HE2 PHE A 61 12.771 -5.370 -0.073 1.00 0.00 H new ATOM 0 HZ PHE A 61 11.271 -6.960 -1.202 1.00 0.00 H new ATOM 870 N LEU A 62 10.008 -4.791 5.034 1.00 0.00 N ATOM 871 CA LEU A 62 9.857 -3.346 5.068 1.00 0.00 C ATOM 872 C LEU A 62 9.796 -2.884 6.522 1.00 0.00 C ATOM 873 O LEU A 62 9.081 -3.473 7.335 1.00 0.00 O ATOM 874 CB LEU A 62 8.590 -2.964 4.313 1.00 0.00 C ATOM 875 CG LEU A 62 8.317 -1.477 4.146 1.00 0.00 C ATOM 876 CD1 LEU A 62 7.562 -1.245 2.857 1.00 0.00 C ATOM 877 CD2 LEU A 62 7.514 -0.938 5.320 1.00 0.00 C ATOM 0 H LEU A 62 9.128 -5.303 5.094 1.00 0.00 H new ATOM 0 HA LEU A 62 10.706 -2.858 4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.635 -3.415 3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.739 -3.411 4.828 1.00 0.00 H new ATOM 0 HG LEU A 62 9.270 -0.949 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 62 7.366 -0.180 2.737 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.158 -1.601 2.017 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.617 -1.787 2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.331 0.127 5.178 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.561 -1.464 5.382 1.00 0.00 H new ATOM 0 HD23 LEU A 62 8.073 -1.090 6.243 1.00 0.00 H new ATOM 889 N ASP A 63 10.554 -1.851 6.854 1.00 0.00 N ATOM 890 CA ASP A 63 10.618 -1.369 8.231 1.00 0.00 C ATOM 891 C ASP A 63 9.750 -0.145 8.455 1.00 0.00 C ATOM 892 O ASP A 63 9.222 0.439 7.509 1.00 0.00 O ATOM 893 CB ASP A 63 12.052 -1.030 8.627 1.00 0.00 C ATOM 894 CG ASP A 63 12.812 -2.215 9.178 1.00 0.00 C ATOM 895 OD1 ASP A 63 12.637 -2.534 10.371 1.00 0.00 O ATOM 896 OD2 ASP A 63 13.602 -2.821 8.425 1.00 0.00 O ATOM 0 H ASP A 63 11.132 -1.330 6.195 1.00 0.00 H new ATOM 0 HA ASP A 63 10.242 -2.181 8.853 1.00 0.00 H new ATOM 0 HB2 ASP A 63 12.580 -0.640 7.757 1.00 0.00 H new ATOM 0 HB3 ASP A 63 12.038 -0.236 9.374 1.00 0.00 H new ATOM 901 N ASP A 64 9.623 0.252 9.713 1.00 0.00 N ATOM 902 CA ASP A 64 8.958 1.479 10.083 1.00 0.00 C ATOM 903 C ASP A 64 9.612 2.659 9.377 1.00 0.00 C ATOM 904 O ASP A 64 8.942 3.605 8.961 1.00 0.00 O ATOM 905 CB ASP A 64 9.054 1.654 11.591 1.00 0.00 C ATOM 906 CG ASP A 64 8.367 0.543 12.359 1.00 0.00 C ATOM 907 OD1 ASP A 64 8.984 -0.527 12.553 1.00 0.00 O ATOM 908 OD2 ASP A 64 7.206 0.734 12.779 1.00 0.00 O ATOM 0 H ASP A 64 9.984 -0.277 10.507 1.00 0.00 H new ATOM 0 HA ASP A 64 7.911 1.435 9.785 1.00 0.00 H new ATOM 0 HB2 ASP A 64 10.104 1.694 11.881 1.00 0.00 H new ATOM 0 HB3 ASP A 64 8.610 2.610 11.870 1.00 0.00 H new ATOM 913 N ALA A 65 10.930 2.565 9.216 1.00 0.00 N ATOM 914 CA ALA A 65 11.700 3.568 8.491 1.00 0.00 C ATOM 915 C ALA A 65 11.162 3.725 7.084 1.00 0.00 C ATOM 916 O ALA A 65 11.039 4.830 6.566 1.00 0.00 O ATOM 917 CB ALA A 65 13.165 3.164 8.426 1.00 0.00 C ATOM 0 H ALA A 65 11.490 1.795 9.583 1.00 0.00 H new ATOM 0 HA ALA A 65 11.611 4.517 9.020 1.00 0.00 H new ATOM 0 HB1 ALA A 65 13.728 3.922 7.882 1.00 0.00 H new ATOM 0 HB2 ALA A 65 13.563 3.073 9.437 1.00 0.00 H new ATOM 0 HB3 ALA A 65 13.256 2.207 7.913 1.00 0.00 H new ATOM 923 N GLN A 66 10.825 2.598 6.483 1.00 0.00 N ATOM 924 CA GLN A 66 10.311 2.571 5.135 1.00 0.00 C ATOM 925 C GLN A 66 8.930 3.198 5.063 1.00 0.00 C ATOM 926 O GLN A 66 8.604 3.852 4.086 1.00 0.00 O ATOM 927 CB GLN A 66 10.278 1.135 4.652 1.00 0.00 C ATOM 928 CG GLN A 66 11.633 0.471 4.732 1.00 0.00 C ATOM 929 CD GLN A 66 12.583 0.990 3.682 1.00 0.00 C ATOM 930 OE1 GLN A 66 13.249 2.008 3.872 1.00 0.00 O ATOM 931 NE2 GLN A 66 12.669 0.271 2.583 1.00 0.00 N ATOM 0 H GLN A 66 10.902 1.679 6.919 1.00 0.00 H new ATOM 0 HA GLN A 66 10.965 3.157 4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.563 0.569 5.250 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.923 1.109 3.622 1.00 0.00 H new ATOM 0 HG2 GLN A 66 12.060 0.638 5.721 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.516 -0.606 4.613 1.00 0.00 H new ATOM 0 HE21 GLN A 66 12.095 -0.565 2.474 1.00 0.00 H new ATOM 0 HE22 GLN A 66 13.310 0.550 1.840 1.00 0.00 H new ATOM 940 N MET A 67 8.118 3.017 6.100 1.00 0.00 N ATOM 941 CA MET A 67 6.815 3.653 6.140 1.00 0.00 C ATOM 942 C MET A 67 6.968 5.150 6.366 1.00 0.00 C ATOM 943 O MET A 67 6.183 5.947 5.856 1.00 0.00 O ATOM 944 CB MET A 67 5.930 3.039 7.217 1.00 0.00 C ATOM 945 CG MET A 67 4.573 3.712 7.305 1.00 0.00 C ATOM 946 SD MET A 67 3.387 2.797 8.311 1.00 0.00 S ATOM 947 CE MET A 67 4.211 2.809 9.900 1.00 0.00 C ATOM 0 H MET A 67 8.339 2.442 6.913 1.00 0.00 H new ATOM 0 HA MET A 67 6.330 3.488 5.178 1.00 0.00 H new ATOM 0 HB2 MET A 67 5.793 1.978 7.009 1.00 0.00 H new ATOM 0 HB3 MET A 67 6.432 3.113 8.182 1.00 0.00 H new ATOM 0 HG2 MET A 67 4.697 4.712 7.721 1.00 0.00 H new ATOM 0 HG3 MET A 67 4.169 3.833 6.300 1.00 0.00 H new ATOM 0 HE1 MET A 67 3.535 2.424 10.663 1.00 0.00 H new ATOM 0 HE2 MET A 67 5.101 2.181 9.853 1.00 0.00 H new ATOM 0 HE3 MET A 67 4.499 3.829 10.153 1.00 0.00 H new ATOM 957 N GLY A 68 7.989 5.524 7.129 1.00 0.00 N ATOM 958 CA GLY A 68 8.354 6.922 7.245 1.00 0.00 C ATOM 959 C GLY A 68 8.820 7.469 5.912 1.00 0.00 C ATOM 960 O GLY A 68 8.600 8.635 5.589 1.00 0.00 O ATOM 0 H GLY A 68 8.570 4.883 7.669 1.00 0.00 H new ATOM 0 HA2 GLY A 68 7.499 7.497 7.600 1.00 0.00 H new ATOM 0 HA3 GLY A 68 9.145 7.036 7.986 1.00 0.00 H new ATOM 964 N ASN A 69 9.461 6.603 5.135 1.00 0.00 N ATOM 965 CA ASN A 69 9.862 6.926 3.774 1.00 0.00 C ATOM 966 C ASN A 69 8.661 6.904 2.835 1.00 0.00 C ATOM 967 O ASN A 69 8.710 7.448 1.732 1.00 0.00 O ATOM 968 CB ASN A 69 10.906 5.921 3.290 1.00 0.00 C ATOM 969 CG ASN A 69 12.319 6.281 3.708 1.00 0.00 C ATOM 970 OD1 ASN A 69 12.651 7.453 3.878 1.00 0.00 O ATOM 971 ND2 ASN A 69 13.163 5.275 3.876 1.00 0.00 N ATOM 0 H ASN A 69 9.716 5.661 5.431 1.00 0.00 H new ATOM 0 HA ASN A 69 10.288 7.929 3.771 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.659 4.934 3.680 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.861 5.855 2.203 1.00 0.00 H new ATOM 0 HD21 ASN A 69 14.126 5.459 4.156 1.00 0.00 H new ATOM 0 HD22 ASN A 69 12.850 4.316 3.725 1.00 0.00 H new ATOM 978 N GLY A 70 7.585 6.275 3.285 1.00 0.00 N ATOM 979 CA GLY A 70 6.367 6.235 2.503 1.00 0.00 C ATOM 980 C GLY A 70 6.141 4.899 1.818 1.00 0.00 C ATOM 981 O GLY A 70 5.648 4.860 0.700 1.00 0.00 O ATOM 0 H GLY A 70 7.534 5.790 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 70 5.519 6.452 3.152 1.00 0.00 H new ATOM 0 HA3 GLY A 70 6.401 7.022 1.749 1.00 0.00 H new ATOM 985 N PHE A 71 6.538 3.802 2.455 1.00 0.00 N ATOM 986 CA PHE A 71 6.427 2.477 1.839 1.00 0.00 C ATOM 987 C PHE A 71 5.604 1.525 2.717 1.00 0.00 C ATOM 988 O PHE A 71 5.763 1.526 3.930 1.00 0.00 O ATOM 989 CB PHE A 71 7.837 1.913 1.572 1.00 0.00 C ATOM 990 CG PHE A 71 8.718 2.880 0.828 1.00 0.00 C ATOM 991 CD1 PHE A 71 8.187 3.635 -0.190 1.00 0.00 C ATOM 992 CD2 PHE A 71 10.054 3.048 1.156 1.00 0.00 C ATOM 993 CE1 PHE A 71 8.949 4.541 -0.885 1.00 0.00 C ATOM 994 CE2 PHE A 71 10.835 3.957 0.466 1.00 0.00 C ATOM 995 CZ PHE A 71 10.281 4.704 -0.558 1.00 0.00 C ATOM 0 H PHE A 71 6.938 3.800 3.393 1.00 0.00 H new ATOM 0 HA PHE A 71 5.901 2.572 0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 71 8.307 1.656 2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 71 7.752 0.990 0.998 1.00 0.00 H new ATOM 0 HD1 PHE A 71 7.146 3.513 -0.449 1.00 0.00 H new ATOM 0 HD2 PHE A 71 10.488 2.465 1.955 1.00 0.00 H new ATOM 0 HE1 PHE A 71 8.510 5.122 -1.682 1.00 0.00 H new ATOM 0 HE2 PHE A 71 11.876 4.083 0.726 1.00 0.00 H new ATOM 0 HZ PHE A 71 10.889 5.413 -1.101 1.00 0.00 H new ATOM 1005 N VAL A 72 4.736 0.717 2.085 1.00 0.00 N ATOM 1006 CA VAL A 72 3.780 -0.160 2.797 1.00 0.00 C ATOM 1007 C VAL A 72 3.524 -1.466 2.005 1.00 0.00 C ATOM 1008 O VAL A 72 3.891 -1.553 0.845 1.00 0.00 O ATOM 1009 CB VAL A 72 2.442 0.607 3.010 1.00 0.00 C ATOM 1010 CG1 VAL A 72 1.984 1.243 1.698 1.00 0.00 C ATOM 1011 CG2 VAL A 72 1.343 -0.289 3.560 1.00 0.00 C ATOM 0 H VAL A 72 4.674 0.651 1.069 1.00 0.00 H new ATOM 0 HA VAL A 72 4.207 -0.433 3.762 1.00 0.00 H new ATOM 0 HB VAL A 72 2.632 1.384 3.750 1.00 0.00 H new ATOM 0 HG11 VAL A 72 1.047 1.776 1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 72 2.744 1.942 1.348 1.00 0.00 H new ATOM 0 HG13 VAL A 72 1.834 0.465 0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.431 0.293 3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.156 -1.105 2.862 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.654 -0.698 4.522 1.00 0.00 H new ATOM 1021 N LEU A 73 2.934 -2.488 2.647 1.00 0.00 N ATOM 1022 CA LEU A 73 2.473 -3.702 1.947 1.00 0.00 C ATOM 1023 C LEU A 73 0.977 -3.893 2.192 1.00 0.00 C ATOM 1024 O LEU A 73 0.549 -4.027 3.330 1.00 0.00 O ATOM 1025 CB LEU A 73 3.283 -4.925 2.408 1.00 0.00 C ATOM 1026 CG LEU A 73 2.945 -6.301 1.794 1.00 0.00 C ATOM 1027 CD1 LEU A 73 1.762 -6.945 2.495 1.00 0.00 C ATOM 1028 CD2 LEU A 73 2.681 -6.195 0.302 1.00 0.00 C ATOM 0 H LEU A 73 2.764 -2.499 3.653 1.00 0.00 H new ATOM 0 HA LEU A 73 2.633 -3.590 0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 73 4.335 -4.721 2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 73 3.174 -5.008 3.489 1.00 0.00 H new ATOM 0 HG LEU A 73 3.817 -6.939 1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 73 1.551 -7.912 2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 73 1.997 -7.086 3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 73 0.888 -6.300 2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 73 2.446 -7.182 -0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 73 1.840 -5.524 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.567 -5.803 -0.197 1.00 0.00 H new ATOM 1040 N THR A 74 0.199 -3.942 1.115 1.00 0.00 N ATOM 1041 CA THR A 74 -1.253 -3.810 1.209 1.00 0.00 C ATOM 1042 C THR A 74 -1.958 -5.061 1.762 1.00 0.00 C ATOM 1043 O THR A 74 -2.980 -4.934 2.432 1.00 0.00 O ATOM 1044 CB THR A 74 -1.859 -3.438 -0.165 1.00 0.00 C ATOM 1045 OG1 THR A 74 -3.216 -3.011 -0.011 1.00 0.00 O ATOM 1046 CG2 THR A 74 -1.807 -4.614 -1.127 1.00 0.00 C ATOM 0 H THR A 74 0.549 -4.072 0.166 1.00 0.00 H new ATOM 0 HA THR A 74 -1.427 -3.008 1.926 1.00 0.00 H new ATOM 0 HB THR A 74 -1.264 -2.623 -0.578 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.587 -2.777 -0.887 1.00 0.00 H new ATOM 0 HG21 THR A 74 -2.240 -4.321 -2.083 1.00 0.00 H new ATOM 0 HG22 THR A 74 -0.771 -4.917 -1.276 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.373 -5.448 -0.713 1.00 0.00 H new ATOM 1054 N CYS A 75 -1.417 -6.256 1.505 1.00 0.00 N ATOM 1055 CA CYS A 75 -2.095 -7.503 1.882 1.00 0.00 C ATOM 1056 C CYS A 75 -2.382 -7.602 3.383 1.00 0.00 C ATOM 1057 O CYS A 75 -3.271 -8.345 3.794 1.00 0.00 O ATOM 1058 CB CYS A 75 -1.297 -8.725 1.415 1.00 0.00 C ATOM 1059 SG CYS A 75 -1.691 -9.259 -0.270 1.00 0.00 S ATOM 0 H CYS A 75 -0.518 -6.387 1.041 1.00 0.00 H new ATOM 0 HA CYS A 75 -3.059 -7.487 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -0.233 -8.496 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.483 -9.552 2.100 1.00 0.00 H new ATOM 1064 N VAL A 76 -1.645 -6.859 4.199 1.00 0.00 N ATOM 1065 CA VAL A 76 -1.899 -6.832 5.638 1.00 0.00 C ATOM 1066 C VAL A 76 -1.832 -5.410 6.175 1.00 0.00 C ATOM 1067 O VAL A 76 -1.408 -5.181 7.310 1.00 0.00 O ATOM 1068 CB VAL A 76 -0.910 -7.717 6.427 1.00 0.00 C ATOM 1069 CG1 VAL A 76 -1.223 -9.187 6.228 1.00 0.00 C ATOM 1070 CG2 VAL A 76 0.522 -7.420 6.016 1.00 0.00 C ATOM 0 H VAL A 76 -0.871 -6.270 3.894 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.903 -7.233 5.779 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.021 -7.484 7.486 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.513 -9.790 6.794 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -2.234 -9.394 6.578 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.147 -9.435 5.169 1.00 0.00 H new ATOM 0 HG21 VAL A 76 1.203 -8.054 6.584 1.00 0.00 H new ATOM 0 HG22 VAL A 76 0.644 -7.619 4.951 1.00 0.00 H new ATOM 0 HG23 VAL A 76 0.749 -6.373 6.217 1.00 0.00 H new ATOM 1080 N ALA A 77 -2.254 -4.456 5.363 1.00 0.00 N ATOM 1081 CA ALA A 77 -2.186 -3.065 5.758 1.00 0.00 C ATOM 1082 C ALA A 77 -3.377 -2.282 5.260 1.00 0.00 C ATOM 1083 O ALA A 77 -3.806 -2.432 4.117 1.00 0.00 O ATOM 1084 CB ALA A 77 -0.910 -2.424 5.254 1.00 0.00 C ATOM 0 H ALA A 77 -2.644 -4.619 4.435 1.00 0.00 H new ATOM 0 HA ALA A 77 -2.194 -3.043 6.848 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -0.881 -1.379 5.563 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -0.050 -2.949 5.670 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -0.879 -2.482 4.166 1.00 0.00 H new ATOM 1090 N TYR A 78 -3.903 -1.450 6.132 1.00 0.00 N ATOM 1091 CA TYR A 78 -4.979 -0.551 5.782 1.00 0.00 C ATOM 1092 C TYR A 78 -4.757 0.812 6.402 1.00 0.00 C ATOM 1093 O TYR A 78 -4.054 0.931 7.389 1.00 0.00 O ATOM 1094 CB TYR A 78 -6.316 -1.107 6.230 1.00 0.00 C ATOM 1095 CG TYR A 78 -6.312 -1.747 7.599 1.00 0.00 C ATOM 1096 CD1 TYR A 78 -6.329 -0.974 8.743 1.00 0.00 C ATOM 1097 CD2 TYR A 78 -6.291 -3.130 7.739 1.00 0.00 C ATOM 1098 CE1 TYR A 78 -6.325 -1.553 9.995 1.00 0.00 C ATOM 1099 CE2 TYR A 78 -6.294 -3.719 8.985 1.00 0.00 C ATOM 1100 CZ TYR A 78 -6.310 -2.927 10.112 1.00 0.00 C ATOM 1101 OH TYR A 78 -6.311 -3.507 11.359 1.00 0.00 O ATOM 0 H TYR A 78 -3.597 -1.378 7.102 1.00 0.00 H new ATOM 0 HA TYR A 78 -4.989 -0.450 4.697 1.00 0.00 H new ATOM 0 HB2 TYR A 78 -7.049 -0.300 6.224 1.00 0.00 H new ATOM 0 HB3 TYR A 78 -6.649 -1.845 5.501 1.00 0.00 H new ATOM 0 HD1 TYR A 78 -6.346 0.102 8.656 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -6.272 -3.753 6.857 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -6.334 -0.933 10.879 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -6.284 -4.795 9.077 1.00 0.00 H new ATOM 0 HH TYR A 78 -6.300 -4.483 11.266 1.00 0.00 H new ATOM 1111 N PRO A 79 -5.370 1.851 5.837 1.00 0.00 N ATOM 1112 CA PRO A 79 -5.180 3.228 6.281 1.00 0.00 C ATOM 1113 C PRO A 79 -5.580 3.436 7.729 1.00 0.00 C ATOM 1114 O PRO A 79 -6.638 2.996 8.163 1.00 0.00 O ATOM 1115 CB PRO A 79 -6.104 4.035 5.368 1.00 0.00 C ATOM 1116 CG PRO A 79 -7.089 3.046 4.866 1.00 0.00 C ATOM 1117 CD PRO A 79 -6.325 1.771 4.733 1.00 0.00 C ATOM 0 HA PRO A 79 -4.132 3.521 6.225 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -6.594 4.842 5.913 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -5.550 4.494 4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -7.924 2.935 5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -7.507 3.357 3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -6.974 0.899 4.821 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -5.823 1.699 3.768 1.00 0.00 H new ATOM 1125 N THR A 80 -4.711 4.083 8.474 1.00 0.00 N ATOM 1126 CA THR A 80 -5.064 4.552 9.801 1.00 0.00 C ATOM 1127 C THR A 80 -5.528 6.000 9.718 1.00 0.00 C ATOM 1128 O THR A 80 -5.886 6.618 10.720 1.00 0.00 O ATOM 1129 CB THR A 80 -3.878 4.423 10.777 1.00 0.00 C ATOM 1130 OG1 THR A 80 -2.661 4.805 10.122 1.00 0.00 O ATOM 1131 CG2 THR A 80 -3.750 2.999 11.291 1.00 0.00 C ATOM 0 H THR A 80 -3.756 4.297 8.187 1.00 0.00 H new ATOM 0 HA THR A 80 -5.873 3.930 10.185 1.00 0.00 H new ATOM 0 HB THR A 80 -4.062 5.084 11.624 1.00 0.00 H new ATOM 0 HG1 THR A 80 -2.678 5.767 9.936 1.00 0.00 H new ATOM 0 HG21 THR A 80 -2.906 2.935 11.978 1.00 0.00 H new ATOM 0 HG22 THR A 80 -4.665 2.717 11.813 1.00 0.00 H new ATOM 0 HG23 THR A 80 -3.588 2.323 10.452 1.00 0.00 H new ATOM 1139 N SER A 81 -5.506 6.536 8.503 1.00 0.00 N ATOM 1140 CA SER A 81 -6.041 7.864 8.227 1.00 0.00 C ATOM 1141 C SER A 81 -6.469 7.951 6.767 1.00 0.00 C ATOM 1142 O SER A 81 -6.218 7.034 5.986 1.00 0.00 O ATOM 1143 CB SER A 81 -4.996 8.940 8.489 1.00 0.00 C ATOM 1144 OG SER A 81 -4.249 8.675 9.665 1.00 0.00 O ATOM 0 H SER A 81 -5.119 6.065 7.685 1.00 0.00 H new ATOM 0 HA SER A 81 -6.894 8.026 8.886 1.00 0.00 H new ATOM 0 HB2 SER A 81 -4.320 9.005 7.636 1.00 0.00 H new ATOM 0 HB3 SER A 81 -5.487 9.909 8.581 1.00 0.00 H new ATOM 0 HG SER A 81 -3.463 8.135 9.439 1.00 0.00 H new ATOM 1150 N ASP A 82 -7.099 9.058 6.407 1.00 0.00 N ATOM 1151 CA ASP A 82 -7.488 9.316 5.035 1.00 0.00 C ATOM 1152 C ASP A 82 -6.245 9.715 4.253 1.00 0.00 C ATOM 1153 O ASP A 82 -5.696 10.798 4.454 1.00 0.00 O ATOM 1154 CB ASP A 82 -8.535 10.426 4.991 1.00 0.00 C ATOM 1155 CG ASP A 82 -9.816 10.048 5.709 1.00 0.00 C ATOM 1156 OD1 ASP A 82 -9.888 10.238 6.943 1.00 0.00 O ATOM 1157 OD2 ASP A 82 -10.759 9.563 5.045 1.00 0.00 O ATOM 0 H ASP A 82 -7.354 9.800 7.059 1.00 0.00 H new ATOM 0 HA ASP A 82 -7.928 8.423 4.590 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -8.122 11.328 5.443 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -8.762 10.665 3.952 1.00 0.00 H new ATOM 1162 N CYS A 83 -5.799 8.838 3.376 1.00 0.00 N ATOM 1163 CA CYS A 83 -4.466 8.942 2.807 1.00 0.00 C ATOM 1164 C CYS A 83 -4.472 8.835 1.292 1.00 0.00 C ATOM 1165 O CYS A 83 -5.519 8.803 0.652 1.00 0.00 O ATOM 1166 CB CYS A 83 -3.608 7.830 3.404 1.00 0.00 C ATOM 1167 SG CYS A 83 -4.221 6.163 3.086 1.00 0.00 S ATOM 0 H CYS A 83 -6.341 8.042 3.040 1.00 0.00 H new ATOM 0 HA CYS A 83 -4.061 9.924 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -2.597 7.914 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.540 7.979 4.482 1.00 0.00 H new ATOM 0 HG CYS A 83 -3.422 5.295 3.632 1.00 0.00 H new ATOM 1173 N THR A 84 -3.278 8.813 0.743 1.00 0.00 N ATOM 1174 CA THR A 84 -3.054 8.586 -0.666 1.00 0.00 C ATOM 1175 C THR A 84 -1.933 7.586 -0.804 1.00 0.00 C ATOM 1176 O THR A 84 -0.844 7.814 -0.294 1.00 0.00 O ATOM 1177 CB THR A 84 -2.650 9.873 -1.395 1.00 0.00 C ATOM 1178 OG1 THR A 84 -3.770 10.764 -1.488 1.00 0.00 O ATOM 1179 CG2 THR A 84 -2.098 9.550 -2.779 1.00 0.00 C ATOM 0 H THR A 84 -2.419 8.955 1.275 1.00 0.00 H new ATOM 0 HA THR A 84 -3.981 8.223 -1.110 1.00 0.00 H new ATOM 0 HB THR A 84 -1.865 10.368 -0.823 1.00 0.00 H new ATOM 0 HG1 THR A 84 -3.499 11.583 -1.954 1.00 0.00 H new ATOM 0 HG21 THR A 84 -1.816 10.474 -3.283 1.00 0.00 H new ATOM 0 HG22 THR A 84 -1.222 8.908 -2.681 1.00 0.00 H new ATOM 0 HG23 THR A 84 -2.861 9.036 -3.364 1.00 0.00 H new ATOM 1187 N ILE A 85 -2.182 6.484 -1.474 1.00 0.00 N ATOM 1188 CA ILE A 85 -1.231 5.404 -1.474 1.00 0.00 C ATOM 1189 C ILE A 85 -0.903 4.955 -2.891 1.00 0.00 C ATOM 1190 O ILE A 85 -1.765 4.519 -3.640 1.00 0.00 O ATOM 1191 CB ILE A 85 -1.734 4.201 -0.649 1.00 0.00 C ATOM 1192 CG1 ILE A 85 -2.097 4.611 0.797 1.00 0.00 C ATOM 1193 CG2 ILE A 85 -0.685 3.101 -0.649 1.00 0.00 C ATOM 1194 CD1 ILE A 85 -1.122 5.557 1.477 1.00 0.00 C ATOM 0 H ILE A 85 -3.027 6.316 -2.020 1.00 0.00 H new ATOM 0 HA ILE A 85 -0.323 5.786 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 85 -2.645 3.827 -1.116 1.00 0.00 H new ATOM 0 HG12 ILE A 85 -3.081 5.079 0.786 1.00 0.00 H new ATOM 0 HG13 ILE A 85 -2.180 3.708 1.401 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -1.046 2.254 -0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -0.494 2.780 -1.673 1.00 0.00 H new ATOM 0 HG23 ILE A 85 0.238 3.478 -0.209 1.00 0.00 H new ATOM 0 HD11 ILE A 85 -1.473 5.778 2.485 1.00 0.00 H new ATOM 0 HD12 ILE A 85 -0.139 5.090 1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 85 -1.054 6.482 0.905 1.00 0.00 H new ATOM 1206 N GLN A 86 0.358 5.077 -3.236 1.00 0.00 N ATOM 1207 CA GLN A 86 0.882 4.610 -4.505 1.00 0.00 C ATOM 1208 C GLN A 86 0.834 3.083 -4.516 1.00 0.00 C ATOM 1209 O GLN A 86 0.942 2.458 -3.472 1.00 0.00 O ATOM 1210 CB GLN A 86 2.320 5.090 -4.601 1.00 0.00 C ATOM 1211 CG GLN A 86 2.587 6.141 -5.661 1.00 0.00 C ATOM 1212 CD GLN A 86 3.855 6.940 -5.369 1.00 0.00 C ATOM 1213 OE1 GLN A 86 4.828 6.304 -4.718 1.00 0.00 O flip ATOM 1214 NE2 GLN A 86 3.959 8.111 -5.724 1.00 0.00 N flip ATOM 0 H GLN A 86 1.061 5.509 -2.637 1.00 0.00 H new ATOM 0 HA GLN A 86 0.302 4.988 -5.347 1.00 0.00 H new ATOM 0 HB2 GLN A 86 2.616 5.492 -3.632 1.00 0.00 H new ATOM 0 HB3 GLN A 86 2.960 4.230 -4.798 1.00 0.00 H new ATOM 0 HG2 GLN A 86 2.679 5.659 -6.634 1.00 0.00 H new ATOM 0 HG3 GLN A 86 1.736 6.820 -5.720 1.00 0.00 H new ATOM 0 HE21 GLN A 86 3.192 8.563 -6.221 1.00 0.00 H new ATOM 0 HE22 GLN A 86 4.813 8.631 -5.522 1.00 0.00 H new ATOM 1223 N THR A 87 0.657 2.478 -5.674 1.00 0.00 N ATOM 1224 CA THR A 87 0.473 1.034 -5.726 1.00 0.00 C ATOM 1225 C THR A 87 1.725 0.266 -6.155 1.00 0.00 C ATOM 1226 O THR A 87 2.461 -0.259 -5.328 1.00 0.00 O ATOM 1227 CB THR A 87 -0.684 0.684 -6.671 1.00 0.00 C ATOM 1228 OG1 THR A 87 -0.490 1.335 -7.934 1.00 0.00 O ATOM 1229 CG2 THR A 87 -1.998 1.134 -6.074 1.00 0.00 C ATOM 0 H THR A 87 0.636 2.950 -6.578 1.00 0.00 H new ATOM 0 HA THR A 87 0.247 0.724 -4.706 1.00 0.00 H new ATOM 0 HB THR A 87 -0.706 -0.396 -6.814 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.546 2.306 -7.813 1.00 0.00 H new ATOM 0 HG21 THR A 87 -2.812 0.881 -6.753 1.00 0.00 H new ATOM 0 HG22 THR A 87 -2.154 0.634 -5.118 1.00 0.00 H new ATOM 0 HG23 THR A 87 -1.977 2.213 -5.920 1.00 0.00 H new ATOM 1237 N HIS A 88 1.960 0.243 -7.455 1.00 0.00 N ATOM 1238 CA HIS A 88 2.922 -0.679 -8.079 1.00 0.00 C ATOM 1239 C HIS A 88 4.389 -0.326 -7.849 1.00 0.00 C ATOM 1240 O HIS A 88 5.263 -0.853 -8.530 1.00 0.00 O ATOM 1241 CB HIS A 88 2.653 -0.755 -9.575 1.00 0.00 C ATOM 1242 CG HIS A 88 1.518 -1.664 -9.929 1.00 0.00 C ATOM 1243 ND1 HIS A 88 0.231 -1.485 -9.461 1.00 0.00 N ATOM 1244 CD2 HIS A 88 1.488 -2.787 -10.683 1.00 0.00 C ATOM 1245 CE1 HIS A 88 -0.536 -2.460 -9.912 1.00 0.00 C ATOM 1246 NE2 HIS A 88 0.202 -3.260 -10.654 1.00 0.00 N ATOM 0 H HIS A 88 1.493 0.861 -8.119 1.00 0.00 H new ATOM 0 HA HIS A 88 2.766 -1.642 -7.593 1.00 0.00 H new ATOM 0 HB2 HIS A 88 2.438 0.246 -9.949 1.00 0.00 H new ATOM 0 HB3 HIS A 88 3.555 -1.098 -10.082 1.00 0.00 H new ATOM 0 HD1 HIS A 88 -0.078 -0.720 -8.861 1.00 0.00 H new ATOM 0 HD2 HIS A 88 2.322 -3.228 -11.209 1.00 0.00 H new ATOM 0 HE1 HIS A 88 -1.589 -2.581 -9.707 1.00 0.00 H new ATOM 1255 N GLN A 89 4.668 0.532 -6.889 1.00 0.00 N ATOM 1256 CA GLN A 89 6.043 0.938 -6.618 1.00 0.00 C ATOM 1257 C GLN A 89 6.676 0.026 -5.569 1.00 0.00 C ATOM 1258 O GLN A 89 7.428 0.477 -4.712 1.00 0.00 O ATOM 1259 CB GLN A 89 6.114 2.404 -6.184 1.00 0.00 C ATOM 1260 CG GLN A 89 4.798 3.133 -6.365 1.00 0.00 C ATOM 1261 CD GLN A 89 4.443 3.336 -7.828 1.00 0.00 C ATOM 1262 OE1 GLN A 89 5.318 3.454 -8.683 1.00 0.00 O ATOM 1263 NE2 GLN A 89 3.157 3.344 -8.124 1.00 0.00 N ATOM 0 H GLN A 89 3.969 0.963 -6.283 1.00 0.00 H new ATOM 0 HA GLN A 89 6.611 0.841 -7.543 1.00 0.00 H new ATOM 0 HB2 GLN A 89 6.411 2.454 -5.137 1.00 0.00 H new ATOM 0 HB3 GLN A 89 6.888 2.912 -6.760 1.00 0.00 H new ATOM 0 HG2 GLN A 89 4.004 2.569 -5.876 1.00 0.00 H new ATOM 0 HG3 GLN A 89 4.852 4.102 -5.869 1.00 0.00 H new ATOM 0 HE21 GLN A 89 2.463 3.243 -7.384 1.00 0.00 H new ATOM 0 HE22 GLN A 89 2.857 3.451 -9.093 1.00 0.00 H new ATOM 1272 N GLU A 90 6.313 -1.251 -5.619 1.00 0.00 N ATOM 1273 CA GLU A 90 6.855 -2.281 -4.728 1.00 0.00 C ATOM 1274 C GLU A 90 8.364 -2.139 -4.543 1.00 0.00 C ATOM 1275 O GLU A 90 8.870 -2.166 -3.416 1.00 0.00 O ATOM 1276 CB GLU A 90 6.557 -3.656 -5.313 1.00 0.00 C ATOM 1277 CG GLU A 90 6.941 -3.775 -6.784 1.00 0.00 C ATOM 1278 CD GLU A 90 6.625 -5.126 -7.384 1.00 0.00 C ATOM 1279 OE1 GLU A 90 7.364 -6.092 -7.102 1.00 0.00 O ATOM 1280 OE2 GLU A 90 5.655 -5.221 -8.163 1.00 0.00 O ATOM 0 H GLU A 90 5.627 -1.608 -6.285 1.00 0.00 H new ATOM 0 HA GLU A 90 6.382 -2.162 -3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 90 7.094 -4.412 -4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.494 -3.869 -5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.419 -3.004 -7.351 1.00 0.00 H new ATOM 0 HG3 GLU A 90 8.008 -3.581 -6.889 1.00 0.00 H new ATOM 1287 N GLU A 91 9.042 -1.939 -5.665 1.00 0.00 N ATOM 1288 CA GLU A 91 10.491 -1.806 -5.742 1.00 0.00 C ATOM 1289 C GLU A 91 11.021 -0.780 -4.740 1.00 0.00 C ATOM 1290 O GLU A 91 12.165 -0.859 -4.298 1.00 0.00 O ATOM 1291 CB GLU A 91 10.877 -1.423 -7.171 1.00 0.00 C ATOM 1292 CG GLU A 91 12.361 -1.209 -7.397 1.00 0.00 C ATOM 1293 CD GLU A 91 12.691 -1.057 -8.866 1.00 0.00 C ATOM 1294 OE1 GLU A 91 11.962 -0.329 -9.570 1.00 0.00 O ATOM 1295 OE2 GLU A 91 13.662 -1.693 -9.332 1.00 0.00 O ATOM 0 H GLU A 91 8.586 -1.863 -6.574 1.00 0.00 H new ATOM 0 HA GLU A 91 10.946 -2.762 -5.481 1.00 0.00 H new ATOM 0 HB2 GLU A 91 10.531 -2.205 -7.847 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.348 -0.509 -7.442 1.00 0.00 H new ATOM 0 HG2 GLU A 91 12.686 -0.319 -6.858 1.00 0.00 H new ATOM 0 HG3 GLU A 91 12.916 -2.052 -6.985 1.00 0.00 H new ATOM 1302 N ALA A 92 10.175 0.183 -4.400 1.00 0.00 N ATOM 1303 CA ALA A 92 10.561 1.314 -3.566 1.00 0.00 C ATOM 1304 C ALA A 92 11.142 0.872 -2.223 1.00 0.00 C ATOM 1305 O ALA A 92 12.102 1.457 -1.729 1.00 0.00 O ATOM 1306 CB ALA A 92 9.357 2.202 -3.345 1.00 0.00 C ATOM 0 H ALA A 92 9.199 0.202 -4.695 1.00 0.00 H new ATOM 0 HA ALA A 92 11.345 1.864 -4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.640 3.050 -2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 92 8.991 2.564 -4.306 1.00 0.00 H new ATOM 0 HB3 ALA A 92 8.571 1.633 -2.848 1.00 0.00 H new ATOM 1312 N LEU A 93 10.562 -0.164 -1.631 1.00 0.00 N ATOM 1313 CA LEU A 93 11.049 -0.671 -0.358 1.00 0.00 C ATOM 1314 C LEU A 93 12.359 -1.423 -0.575 1.00 0.00 C ATOM 1315 O LEU A 93 13.193 -1.520 0.322 1.00 0.00 O ATOM 1316 CB LEU A 93 9.991 -1.585 0.281 1.00 0.00 C ATOM 1317 CG LEU A 93 10.379 -3.052 0.467 1.00 0.00 C ATOM 1318 CD1 LEU A 93 11.103 -3.243 1.791 1.00 0.00 C ATOM 1319 CD2 LEU A 93 9.148 -3.942 0.389 1.00 0.00 C ATOM 0 H LEU A 93 9.759 -0.666 -2.010 1.00 0.00 H new ATOM 0 HA LEU A 93 11.235 0.162 0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 93 9.730 -1.175 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 93 9.091 -1.545 -0.332 1.00 0.00 H new ATOM 0 HG LEU A 93 11.056 -3.339 -0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 93 11.373 -4.292 1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 93 12.006 -2.632 1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 93 10.450 -2.942 2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 93 9.442 -4.983 0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 93 8.445 -3.660 1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 93 8.673 -3.822 -0.585 1.00 0.00 H new ATOM 1331 N TYR A 94 12.533 -1.926 -1.786 1.00 0.00 N ATOM 1332 CA TYR A 94 13.668 -2.772 -2.113 1.00 0.00 C ATOM 1333 C TYR A 94 14.919 -1.944 -2.397 1.00 0.00 C ATOM 1334 O TYR A 94 15.902 -2.024 -1.656 1.00 0.00 O ATOM 1335 CB TYR A 94 13.311 -3.672 -3.297 1.00 0.00 C ATOM 1336 CG TYR A 94 14.380 -4.673 -3.678 1.00 0.00 C ATOM 1337 CD1 TYR A 94 14.914 -5.546 -2.738 1.00 0.00 C ATOM 1338 CD2 TYR A 94 14.844 -4.750 -4.984 1.00 0.00 C ATOM 1339 CE1 TYR A 94 15.883 -6.466 -3.090 1.00 0.00 C ATOM 1340 CE2 TYR A 94 15.810 -5.670 -5.345 1.00 0.00 C ATOM 1341 CZ TYR A 94 16.326 -6.526 -4.395 1.00 0.00 C ATOM 1342 OH TYR A 94 17.287 -7.446 -4.749 1.00 0.00 O ATOM 0 H TYR A 94 11.896 -1.761 -2.565 1.00 0.00 H new ATOM 0 HA TYR A 94 13.897 -3.400 -1.252 1.00 0.00 H new ATOM 0 HB2 TYR A 94 12.394 -4.213 -3.061 1.00 0.00 H new ATOM 0 HB3 TYR A 94 13.097 -3.044 -4.161 1.00 0.00 H new ATOM 0 HD1 TYR A 94 14.566 -5.505 -1.716 1.00 0.00 H new ATOM 0 HD2 TYR A 94 14.443 -4.080 -5.730 1.00 0.00 H new ATOM 0 HE1 TYR A 94 16.292 -7.135 -2.347 1.00 0.00 H new ATOM 0 HE2 TYR A 94 16.159 -5.718 -6.366 1.00 0.00 H new ATOM 0 HH TYR A 94 17.487 -7.359 -5.704 1.00 0.00 H new ATOM 1352 N GLU A 95 14.888 -1.147 -3.460 1.00 0.00 N ATOM 1353 CA GLU A 95 16.045 -0.330 -3.831 1.00 0.00 C ATOM 1354 C GLU A 95 15.644 1.050 -4.351 1.00 0.00 C ATOM 1355 O GLU A 95 15.658 2.031 -3.607 1.00 0.00 O ATOM 1356 CB GLU A 95 16.899 -1.035 -4.886 1.00 0.00 C ATOM 1357 CG GLU A 95 17.476 -2.356 -4.421 1.00 0.00 C ATOM 1358 CD GLU A 95 18.591 -2.847 -5.315 1.00 0.00 C ATOM 1359 OE1 GLU A 95 19.756 -2.482 -5.068 1.00 0.00 O ATOM 1360 OE2 GLU A 95 18.311 -3.609 -6.262 1.00 0.00 O ATOM 0 H GLU A 95 14.082 -1.047 -4.078 1.00 0.00 H new ATOM 0 HA GLU A 95 16.626 -0.194 -2.919 1.00 0.00 H new ATOM 0 HB2 GLU A 95 16.293 -1.207 -5.775 1.00 0.00 H new ATOM 0 HB3 GLU A 95 17.716 -0.375 -5.179 1.00 0.00 H new ATOM 0 HG2 GLU A 95 17.852 -2.247 -3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 95 16.684 -3.104 -4.390 1.00 0.00 H new ATOM 1367 N ASN A 96 15.272 1.116 -5.626 1.00 0.00 N ATOM 1368 CA ASN A 96 15.054 2.378 -6.299 1.00 0.00 C ATOM 1369 C ASN A 96 13.605 2.508 -6.680 1.00 0.00 C ATOM 1370 O ASN A 96 13.124 1.877 -7.615 1.00 0.00 O ATOM 1371 CB ASN A 96 15.922 2.527 -7.554 1.00 0.00 C ATOM 1372 CG ASN A 96 17.405 2.637 -7.250 1.00 0.00 C ATOM 1373 OD1 ASN A 96 17.917 2.015 -6.317 1.00 0.00 O ATOM 1374 ND2 ASN A 96 18.109 3.437 -8.032 1.00 0.00 N ATOM 0 H ASN A 96 15.116 0.297 -6.213 1.00 0.00 H new ATOM 0 HA ASN A 96 15.337 3.168 -5.603 1.00 0.00 H new ATOM 0 HB2 ASN A 96 15.755 1.670 -8.207 1.00 0.00 H new ATOM 0 HB3 ASN A 96 15.604 3.413 -8.104 1.00 0.00 H new ATOM 0 HD21 ASN A 96 19.109 3.555 -7.872 1.00 0.00 H new ATOM 0 HD22 ASN A 96 17.652 3.936 -8.795 1.00 0.00 H new ATOM 1381 N LEU A 97 12.924 3.331 -5.930 1.00 0.00 N ATOM 1382 CA LEU A 97 11.518 3.626 -6.164 1.00 0.00 C ATOM 1383 C LEU A 97 11.330 4.327 -7.497 1.00 0.00 C ATOM 1384 O LEU A 97 10.237 4.327 -8.061 1.00 0.00 O ATOM 1385 CB LEU A 97 10.964 4.532 -5.062 1.00 0.00 C ATOM 1386 CG LEU A 97 12.019 5.168 -4.156 1.00 0.00 C ATOM 1387 CD1 LEU A 97 11.484 6.440 -3.523 1.00 0.00 C ATOM 1388 CD2 LEU A 97 12.442 4.190 -3.077 1.00 0.00 C ATOM 0 H LEU A 97 13.323 3.824 -5.131 1.00 0.00 H new ATOM 0 HA LEU A 97 10.983 2.677 -6.167 1.00 0.00 H new ATOM 0 HB2 LEU A 97 10.379 5.326 -5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.280 3.950 -4.444 1.00 0.00 H new ATOM 0 HG LEU A 97 12.887 5.421 -4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 97 12.250 6.877 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 97 11.216 7.151 -4.305 1.00 0.00 H new ATOM 0 HD13 LEU A 97 10.602 6.207 -2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 97 13.193 4.655 -2.439 1.00 0.00 H new ATOM 0 HD22 LEU A 97 11.576 3.914 -2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 97 12.862 3.297 -3.540 1.00 0.00 H new ATOM 1400 N TYR A 98 12.420 4.941 -7.966 1.00 0.00 N ATOM 1401 CA TYR A 98 12.414 5.832 -9.127 1.00 0.00 C ATOM 1402 C TYR A 98 11.763 7.161 -8.746 1.00 0.00 C ATOM 1403 O TYR A 98 11.762 8.120 -9.515 1.00 0.00 O ATOM 1404 CB TYR A 98 11.703 5.213 -10.339 1.00 0.00 C ATOM 1405 CG TYR A 98 12.314 3.916 -10.829 1.00 0.00 C ATOM 1406 CD1 TYR A 98 13.606 3.541 -10.475 1.00 0.00 C ATOM 1407 CD2 TYR A 98 11.591 3.064 -11.651 1.00 0.00 C ATOM 1408 CE1 TYR A 98 14.155 2.358 -10.926 1.00 0.00 C ATOM 1409 CE2 TYR A 98 12.133 1.879 -12.106 1.00 0.00 C ATOM 1410 CZ TYR A 98 13.415 1.532 -11.741 1.00 0.00 C ATOM 1411 OH TYR A 98 13.957 0.350 -12.193 1.00 0.00 O ATOM 0 H TYR A 98 13.342 4.831 -7.544 1.00 0.00 H new ATOM 0 HA TYR A 98 13.450 5.998 -9.423 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.660 5.034 -10.080 1.00 0.00 H new ATOM 0 HB3 TYR A 98 11.709 5.935 -11.156 1.00 0.00 H new ATOM 0 HD1 TYR A 98 14.190 4.187 -9.836 1.00 0.00 H new ATOM 0 HD2 TYR A 98 10.586 3.333 -11.940 1.00 0.00 H new ATOM 0 HE1 TYR A 98 15.159 2.082 -10.641 1.00 0.00 H new ATOM 0 HE2 TYR A 98 11.555 1.227 -12.745 1.00 0.00 H new ATOM 0 HH TYR A 98 13.304 -0.115 -12.756 1.00 0.00 H new ATOM 1421 N PHE A 99 11.228 7.202 -7.532 1.00 0.00 N ATOM 1422 CA PHE A 99 10.607 8.395 -6.988 1.00 0.00 C ATOM 1423 C PHE A 99 11.563 9.065 -6.011 1.00 0.00 C ATOM 1424 O PHE A 99 11.166 9.544 -4.948 1.00 0.00 O ATOM 1425 CB PHE A 99 9.277 8.040 -6.302 1.00 0.00 C ATOM 1426 CG PHE A 99 8.219 7.567 -7.261 1.00 0.00 C ATOM 1427 CD1 PHE A 99 8.076 8.188 -8.487 1.00 0.00 C ATOM 1428 CD2 PHE A 99 7.362 6.520 -6.939 1.00 0.00 C ATOM 1429 CE1 PHE A 99 7.106 7.782 -9.380 1.00 0.00 C ATOM 1430 CE2 PHE A 99 6.394 6.112 -7.830 1.00 0.00 C ATOM 1431 CZ PHE A 99 6.264 6.741 -9.052 1.00 0.00 C ATOM 0 H PHE A 99 11.215 6.403 -6.897 1.00 0.00 H new ATOM 0 HA PHE A 99 10.390 9.091 -7.798 1.00 0.00 H new ATOM 0 HB2 PHE A 99 9.456 7.264 -5.558 1.00 0.00 H new ATOM 0 HB3 PHE A 99 8.907 8.915 -5.767 1.00 0.00 H new ATOM 0 HD1 PHE A 99 8.733 9.003 -8.750 1.00 0.00 H new ATOM 0 HD2 PHE A 99 7.456 6.024 -5.984 1.00 0.00 H new ATOM 0 HE1 PHE A 99 7.007 8.279 -10.334 1.00 0.00 H new ATOM 0 HE2 PHE A 99 5.734 5.297 -7.572 1.00 0.00 H new ATOM 0 HZ PHE A 99 5.505 6.418 -9.749 1.00 0.00 H new ATOM 1441 N GLN A 100 12.835 9.072 -6.382 1.00 0.00 N ATOM 1442 CA GLN A 100 13.884 9.646 -5.558 1.00 0.00 C ATOM 1443 C GLN A 100 14.945 10.304 -6.438 1.00 0.00 C ATOM 1444 O GLN A 100 14.937 11.544 -6.547 1.00 0.00 O ATOM 1445 CB GLN A 100 14.500 8.572 -4.652 1.00 0.00 C ATOM 1446 CG GLN A 100 14.900 7.299 -5.383 1.00 0.00 C ATOM 1447 CD GLN A 100 15.432 6.223 -4.457 1.00 0.00 C ATOM 1448 OE1 GLN A 100 15.269 5.033 -4.724 1.00 0.00 O ATOM 1449 NE2 GLN A 100 16.072 6.624 -3.370 1.00 0.00 N ATOM 1450 OXT GLN A 100 15.760 9.581 -7.051 1.00 0.00 O ATOM 0 H GLN A 100 13.167 8.680 -7.263 1.00 0.00 H new ATOM 0 HA GLN A 100 13.451 10.415 -4.918 1.00 0.00 H new ATOM 0 HB2 GLN A 100 15.379 8.987 -4.160 1.00 0.00 H new ATOM 0 HB3 GLN A 100 13.786 8.319 -3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 100 14.036 6.911 -5.923 1.00 0.00 H new ATOM 0 HG3 GLN A 100 15.660 7.538 -6.127 1.00 0.00 H new ATOM 0 HE21 GLN A 100 16.186 7.620 -3.184 1.00 0.00 H new ATOM 0 HE22 GLN A 100 16.451 5.937 -2.718 1.00 0.00 H new TER 1459 GLN A 100 HETATM 1460 FE1 FES A 201 1.795 -12.347 -0.888 1.00 0.00 FE HETATM 1461 FE2 FES A 201 0.237 -9.639 -1.462 1.00 0.00 FE HETATM 1462 S1 FES A 201 0.095 -11.727 -2.134 1.00 0.00 S HETATM 1463 S2 FES A 201 1.720 -10.336 0.000 1.00 0.00 S