USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 557 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 33 TYR OH : rot 12:sc= 2.33 USER MOD Set 1.2: A 70 LYS NZ :NH3+ 177:sc= 2.24 (180deg=1.03) USER MOD Set 2.1: A 24 CYS SG : rot -49:sc= 1.23 USER MOD Set 2.2: A 26 HIS : no HE2:sc= 0.668 K(o=1.9,f=-8.1!) USER MOD Single : A 1 ALA N :NH3+ 160:sc= 1.26 (180deg=0.997) USER MOD Single : A 2 TYR OH : rot 154:sc= 1.28 USER MOD Single : A 5 THR OG1 : rot -74:sc= 1.15 USER MOD Single : A 11 THR OG1 : rot -135:sc= 0.838 USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= 0.0566! (180deg=-0.71) USER MOD Single : A 15 SER OG : rot -38:sc= 1.19 USER MOD Single : A 31 GLN : amide:sc= 0.9 K(o=0.9,f=-7.5!) USER MOD Single : A 32 TYR OH : rot -44:sc= 1.3 USER MOD Single : A 52 SER OG : rot -43:sc= 0.953 USER MOD Single : A 55 TYR OH : rot 89:sc= 1.2 USER MOD Single : A 56 HIS : no HD1:sc= -0.602 X(o=-0.6,f=-0.21) USER MOD Single : A 65 LYS NZ :NH3+ -172:sc= 2.65 (180deg=2.48) USER MOD Single : A 66 SER OG : rot 110:sc= 1.23 USER MOD Single : A 67 TYR OH : rot -175:sc= 1.18 USER MOD Single : A 69 GLN : amide:sc= 2.68 K(o=2.7,f=-8.5!) USER MOD Single : A 71 ASN : amide:sc= -1.22! C(o=-1.2!,f=-4.3!) USER MOD Single : A 76 LYS NZ :NH3+ -169:sc= 0.231 (180deg=0.16) USER MOD Single : A 77 LYS NZ :NH3+ 149:sc= 1.65 (180deg=1.25) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.609 -3.742 9.489 1.00 0.00 N ATOM 2 CA ALA A 1 -0.841 -2.955 8.511 1.00 0.00 C ATOM 3 C ALA A 1 -1.839 -2.430 7.490 1.00 0.00 C ATOM 4 O ALA A 1 -2.999 -2.811 7.601 1.00 0.00 O ATOM 5 CB ALA A 1 0.237 -3.824 7.867 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.969 -4.387 9.995 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.064 -3.101 10.170 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.337 -4.295 8.994 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.322 -2.120 8.982 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.799 -3.231 7.145 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.913 -4.195 8.637 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.231 -4.667 7.358 1.00 0.00 H new ATOM 12 N TYR A 2 -1.434 -1.621 6.509 1.00 0.00 N ATOM 13 CA TYR A 2 -2.289 -1.287 5.375 1.00 0.00 C ATOM 14 C TYR A 2 -1.466 -1.482 4.105 1.00 0.00 C ATOM 15 O TYR A 2 -0.272 -1.189 4.095 1.00 0.00 O ATOM 16 CB TYR A 2 -2.884 0.118 5.509 1.00 0.00 C ATOM 17 CG TYR A 2 -3.745 0.302 6.743 1.00 0.00 C ATOM 18 CD1 TYR A 2 -5.098 -0.090 6.731 1.00 0.00 C ATOM 19 CD2 TYR A 2 -3.176 0.786 7.931 1.00 0.00 C ATOM 20 CE1 TYR A 2 -5.841 -0.091 7.926 1.00 0.00 C ATOM 21 CE2 TYR A 2 -3.941 0.855 9.104 1.00 0.00 C ATOM 22 CZ TYR A 2 -5.250 0.352 9.119 1.00 0.00 C ATOM 23 OH TYR A 2 -5.888 0.169 10.309 1.00 0.00 O ATOM 0 H TYR A 2 -0.513 -1.184 6.480 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.156 -1.947 5.337 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.073 0.846 5.532 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -3.482 0.335 4.624 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.565 -0.390 5.805 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.145 1.107 7.942 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.866 -0.433 7.925 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -3.522 1.296 9.996 1.00 0.00 H new ATOM 0 HH TYR A 2 -5.228 0.137 11.033 1.00 0.00 H new ATOM 33 N VAL A 3 -2.082 -2.082 3.088 1.00 0.00 N ATOM 34 CA VAL A 3 -1.398 -2.736 1.984 1.00 0.00 C ATOM 35 C VAL A 3 -1.978 -2.238 0.667 1.00 0.00 C ATOM 36 O VAL A 3 -3.085 -1.711 0.611 1.00 0.00 O ATOM 37 CB VAL A 3 -1.566 -4.260 2.115 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.407 -4.977 1.412 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.640 -4.770 3.565 1.00 0.00 C ATOM 0 H VAL A 3 -3.098 -2.125 3.011 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.334 -2.499 2.007 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.525 -4.485 1.647 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.534 -6.055 1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.399 -4.707 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.536 -4.680 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.758 -5.854 3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.723 -4.506 4.091 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.492 -4.313 4.069 1.00 0.00 H new ATOM 49 N ILE A 4 -1.209 -2.385 -0.405 1.00 0.00 N ATOM 50 CA ILE A 4 -1.612 -1.895 -1.704 1.00 0.00 C ATOM 51 C ILE A 4 -2.821 -2.665 -2.241 1.00 0.00 C ATOM 52 O ILE A 4 -3.046 -3.816 -1.875 1.00 0.00 O ATOM 53 CB ILE A 4 -0.399 -2.016 -2.650 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.365 -0.863 -3.660 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.358 -3.361 -3.368 1.00 0.00 C ATOM 56 CD1 ILE A 4 0.160 0.402 -2.977 1.00 0.00 C ATOM 0 H ILE A 4 -0.298 -2.844 -0.393 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.923 -0.853 -1.630 1.00 0.00 H new ATOM 0 HB ILE A 4 0.492 -1.954 -2.026 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.273 -1.124 -4.504 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.364 -0.686 -4.058 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.513 -3.398 -4.022 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.295 -4.164 -2.633 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.263 -3.484 -3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.184 1.221 -3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.496 0.666 -2.147 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.167 0.221 -2.600 1.00 0.00 H new ATOM 68 N THR A 5 -3.540 -2.060 -3.185 1.00 0.00 N ATOM 69 CA THR A 5 -4.357 -2.791 -4.137 1.00 0.00 C ATOM 70 C THR A 5 -4.031 -2.277 -5.542 1.00 0.00 C ATOM 71 O THR A 5 -2.939 -1.780 -5.808 1.00 0.00 O ATOM 72 CB THR A 5 -5.847 -2.655 -3.784 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.241 -1.304 -3.743 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.214 -3.332 -2.482 1.00 0.00 C ATOM 0 H THR A 5 -3.569 -1.048 -3.307 1.00 0.00 H new ATOM 0 HA THR A 5 -4.134 -3.857 -4.100 1.00 0.00 H new ATOM 0 HB THR A 5 -6.386 -3.166 -4.581 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.885 -0.884 -2.933 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.279 -3.199 -2.290 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.987 -4.396 -2.549 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.641 -2.889 -1.667 1.00 0.00 H new ATOM 82 N GLU A 6 -5.001 -2.403 -6.436 1.00 0.00 N ATOM 83 CA GLU A 6 -4.961 -2.155 -7.852 1.00 0.00 C ATOM 84 C GLU A 6 -4.920 -0.649 -8.184 1.00 0.00 C ATOM 85 O GLU A 6 -4.002 -0.226 -8.884 1.00 0.00 O ATOM 86 CB GLU A 6 -6.150 -2.949 -8.386 1.00 0.00 C ATOM 87 CG GLU A 6 -6.456 -2.868 -9.874 1.00 0.00 C ATOM 88 CD GLU A 6 -5.501 -3.706 -10.725 1.00 0.00 C ATOM 89 OE1 GLU A 6 -4.717 -4.487 -10.137 1.00 0.00 O ATOM 90 OE2 GLU A 6 -5.565 -3.537 -11.960 1.00 0.00 O ATOM 0 H GLU A 6 -5.928 -2.715 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.047 -2.487 -8.344 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.990 -3.998 -8.135 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.038 -2.623 -7.845 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.479 -3.203 -10.048 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.402 -1.828 -10.195 1.00 0.00 H new ATOM 97 N PRO A 7 -5.854 0.199 -7.702 1.00 0.00 N ATOM 98 CA PRO A 7 -5.927 1.597 -8.131 1.00 0.00 C ATOM 99 C PRO A 7 -4.615 2.401 -8.051 1.00 0.00 C ATOM 100 O PRO A 7 -4.413 3.330 -8.839 1.00 0.00 O ATOM 101 CB PRO A 7 -7.064 2.251 -7.334 1.00 0.00 C ATOM 102 CG PRO A 7 -7.641 1.157 -6.433 1.00 0.00 C ATOM 103 CD PRO A 7 -7.045 -0.154 -6.936 1.00 0.00 C ATOM 0 HA PRO A 7 -6.126 1.606 -9.203 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.693 3.087 -6.741 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.828 2.648 -8.002 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.378 1.331 -5.390 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.729 1.138 -6.489 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.790 -0.809 -6.103 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.761 -0.692 -7.558 1.00 0.00 H new ATOM 111 N CYS A 8 -3.710 2.062 -7.125 1.00 0.00 N ATOM 112 CA CYS A 8 -2.424 2.740 -7.017 1.00 0.00 C ATOM 113 C CYS A 8 -1.628 2.687 -8.323 1.00 0.00 C ATOM 114 O CYS A 8 -0.986 3.675 -8.681 1.00 0.00 O ATOM 115 CB CYS A 8 -1.587 2.146 -5.916 1.00 0.00 C ATOM 116 SG CYS A 8 0.091 2.847 -5.853 1.00 0.00 S ATOM 0 H CYS A 8 -3.851 1.319 -6.440 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.650 3.782 -6.789 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.082 2.312 -4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.521 1.067 -6.057 1.00 0.00 H new ATOM 121 N ILE A 9 -1.703 1.566 -9.051 1.00 0.00 N ATOM 122 CA ILE A 9 -0.747 1.150 -10.073 1.00 0.00 C ATOM 123 C ILE A 9 -0.162 2.309 -10.878 1.00 0.00 C ATOM 124 O ILE A 9 -0.897 3.093 -11.490 1.00 0.00 O ATOM 125 CB ILE A 9 -1.367 0.045 -10.939 1.00 0.00 C ATOM 126 CG1 ILE A 9 -1.356 -1.222 -10.078 1.00 0.00 C ATOM 127 CG2 ILE A 9 -0.604 -0.225 -12.248 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.228 -2.342 -10.617 1.00 0.00 C ATOM 0 H ILE A 9 -2.466 0.899 -8.935 1.00 0.00 H new ATOM 0 HA ILE A 9 0.124 0.733 -9.569 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.366 0.356 -11.243 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.331 -1.582 -9.993 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.689 -0.968 -9.072 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.104 -1.018 -12.804 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.583 0.683 -12.851 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.417 -0.531 -12.018 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.166 -3.203 -9.952 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.262 -2.002 -10.676 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.883 -2.626 -11.611 1.00 0.00 H new ATOM 140 N GLY A 10 1.165 2.431 -10.827 1.00 0.00 N ATOM 141 CA GLY A 10 1.888 3.458 -11.561 1.00 0.00 C ATOM 142 C GLY A 10 1.902 4.799 -10.831 1.00 0.00 C ATOM 143 O GLY A 10 2.308 5.799 -11.417 1.00 0.00 O ATOM 0 H GLY A 10 1.765 1.818 -10.274 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.913 3.128 -11.727 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.432 3.587 -12.543 1.00 0.00 H new ATOM 147 N THR A 11 1.503 4.826 -9.552 1.00 0.00 N ATOM 148 CA THR A 11 1.555 6.001 -8.683 1.00 0.00 C ATOM 149 C THR A 11 0.423 6.976 -9.039 1.00 0.00 C ATOM 150 O THR A 11 -0.229 6.824 -10.077 1.00 0.00 O ATOM 151 CB THR A 11 2.972 6.623 -8.692 1.00 0.00 C ATOM 152 OG1 THR A 11 3.915 5.589 -8.510 1.00 0.00 O ATOM 153 CG2 THR A 11 3.212 7.647 -7.579 1.00 0.00 C ATOM 0 H THR A 11 1.124 4.003 -9.083 1.00 0.00 H new ATOM 0 HA THR A 11 1.377 5.711 -7.648 1.00 0.00 H new ATOM 0 HB THR A 11 3.073 7.139 -9.647 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.582 5.867 -7.848 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.228 8.036 -7.655 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.501 8.467 -7.680 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.078 7.168 -6.609 1.00 0.00 H new ATOM 161 N LYS A 12 0.134 7.929 -8.146 1.00 0.00 N ATOM 162 CA LYS A 12 -0.732 9.078 -8.385 1.00 0.00 C ATOM 163 C LYS A 12 -0.048 10.311 -7.790 1.00 0.00 C ATOM 164 O LYS A 12 0.888 10.183 -7.003 1.00 0.00 O ATOM 165 CB LYS A 12 -2.136 8.890 -7.773 1.00 0.00 C ATOM 166 CG LYS A 12 -3.154 8.264 -8.741 1.00 0.00 C ATOM 167 CD LYS A 12 -3.049 6.733 -8.792 1.00 0.00 C ATOM 168 CE LYS A 12 -3.213 6.182 -10.222 1.00 0.00 C ATOM 169 NZ LYS A 12 -2.272 5.076 -10.450 1.00 0.00 N ATOM 0 H LYS A 12 0.515 7.916 -7.200 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.880 9.196 -9.458 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.055 8.260 -6.887 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.511 9.858 -7.442 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.162 8.546 -8.436 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.998 8.670 -9.741 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.082 6.424 -8.395 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.812 6.297 -8.147 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.236 5.836 -10.371 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.036 6.976 -10.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.591 4.510 -11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.326 5.460 -10.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.232 4.474 -9.603 1.00 0.00 H new ATOM 183 N ASP A 13 -0.523 11.489 -8.203 1.00 0.00 N ATOM 184 CA ASP A 13 -0.019 12.809 -7.843 1.00 0.00 C ATOM 185 C ASP A 13 0.272 12.957 -6.345 1.00 0.00 C ATOM 186 O ASP A 13 1.424 13.143 -5.955 1.00 0.00 O ATOM 187 CB ASP A 13 -0.979 13.893 -8.372 1.00 0.00 C ATOM 188 CG ASP A 13 -2.464 13.579 -8.183 1.00 0.00 C ATOM 189 OD1 ASP A 13 -2.861 13.298 -7.033 1.00 0.00 O ATOM 190 OD2 ASP A 13 -3.167 13.567 -9.214 1.00 0.00 O ATOM 0 H ASP A 13 -1.320 11.545 -8.837 1.00 0.00 H new ATOM 0 HA ASP A 13 0.950 12.940 -8.325 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.754 14.834 -7.871 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.786 14.043 -9.434 1.00 0.00 H new ATOM 195 N ALA A 14 -0.756 12.891 -5.502 1.00 0.00 N ATOM 196 CA ALA A 14 -0.640 13.014 -4.057 1.00 0.00 C ATOM 197 C ALA A 14 -0.076 11.720 -3.466 1.00 0.00 C ATOM 198 O ALA A 14 -0.762 11.028 -2.719 1.00 0.00 O ATOM 199 CB ALA A 14 -2.016 13.362 -3.478 1.00 0.00 C ATOM 0 H ALA A 14 -1.716 12.747 -5.816 1.00 0.00 H new ATOM 0 HA ALA A 14 0.053 13.814 -3.796 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.942 13.457 -2.395 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.361 14.305 -3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.725 12.572 -3.725 1.00 0.00 H new ATOM 205 N SER A 15 1.167 11.389 -3.824 1.00 0.00 N ATOM 206 CA SER A 15 1.809 10.142 -3.450 1.00 0.00 C ATOM 207 C SER A 15 1.962 10.005 -1.930 1.00 0.00 C ATOM 208 O SER A 15 2.058 10.998 -1.211 1.00 0.00 O ATOM 209 CB SER A 15 3.177 10.063 -4.134 1.00 0.00 C ATOM 210 OG SER A 15 3.122 10.604 -5.441 1.00 0.00 O ATOM 0 H SER A 15 1.759 11.995 -4.391 1.00 0.00 H new ATOM 0 HA SER A 15 1.177 9.317 -3.779 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.915 10.605 -3.543 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.505 9.025 -4.180 1.00 0.00 H new ATOM 0 HG SER A 15 2.269 10.364 -5.859 1.00 0.00 H new ATOM 216 N CYS A 16 2.044 8.759 -1.464 1.00 0.00 N ATOM 217 CA CYS A 16 2.151 8.407 -0.056 1.00 0.00 C ATOM 218 C CYS A 16 3.597 8.600 0.420 1.00 0.00 C ATOM 219 O CYS A 16 3.873 9.459 1.258 1.00 0.00 O ATOM 220 CB CYS A 16 1.618 7.005 0.187 1.00 0.00 C ATOM 221 SG CYS A 16 2.058 5.664 -0.961 1.00 0.00 S ATOM 0 H CYS A 16 2.037 7.945 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 16 1.529 9.074 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.942 6.701 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.530 7.069 0.211 1.00 0.00 H new ATOM 226 N VAL A 17 4.515 7.808 -0.143 1.00 0.00 N ATOM 227 CA VAL A 17 5.956 7.784 0.104 1.00 0.00 C ATOM 228 C VAL A 17 6.417 8.364 1.454 1.00 0.00 C ATOM 229 O VAL A 17 6.600 7.622 2.418 1.00 0.00 O ATOM 230 CB VAL A 17 6.741 8.306 -1.124 1.00 0.00 C ATOM 231 CG1 VAL A 17 6.636 7.292 -2.271 1.00 0.00 C ATOM 232 CG2 VAL A 17 6.291 9.675 -1.666 1.00 0.00 C ATOM 0 H VAL A 17 4.246 7.112 -0.839 1.00 0.00 H new ATOM 0 HA VAL A 17 6.214 6.732 0.227 1.00 0.00 H new ATOM 0 HB VAL A 17 7.762 8.434 -0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.189 7.661 -3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.055 6.338 -1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.589 7.156 -2.542 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.905 9.946 -2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.246 9.620 -1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.403 10.429 -0.887 1.00 0.00 H new ATOM 242 N GLU A 18 6.652 9.675 1.528 1.00 0.00 N ATOM 243 CA GLU A 18 7.362 10.314 2.623 1.00 0.00 C ATOM 244 C GLU A 18 6.556 10.352 3.923 1.00 0.00 C ATOM 245 O GLU A 18 7.136 10.529 4.992 1.00 0.00 O ATOM 246 CB GLU A 18 7.820 11.716 2.192 1.00 0.00 C ATOM 247 CG GLU A 18 6.680 12.642 1.743 1.00 0.00 C ATOM 248 CD GLU A 18 7.211 14.031 1.413 1.00 0.00 C ATOM 249 OE1 GLU A 18 8.067 14.104 0.505 1.00 0.00 O ATOM 250 OE2 GLU A 18 6.763 14.988 2.080 1.00 0.00 O ATOM 0 H GLU A 18 6.345 10.331 0.810 1.00 0.00 H new ATOM 0 HA GLU A 18 8.238 9.706 2.848 1.00 0.00 H new ATOM 0 HB2 GLU A 18 8.348 12.185 3.023 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.535 11.617 1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.185 12.220 0.869 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.930 12.712 2.531 1.00 0.00 H new ATOM 257 N VAL A 19 5.227 10.214 3.860 1.00 0.00 N ATOM 258 CA VAL A 19 4.400 10.403 5.049 1.00 0.00 C ATOM 259 C VAL A 19 4.614 9.306 6.099 1.00 0.00 C ATOM 260 O VAL A 19 4.289 9.514 7.268 1.00 0.00 O ATOM 261 CB VAL A 19 2.912 10.547 4.680 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.701 11.695 3.683 1.00 0.00 C ATOM 263 CG2 VAL A 19 2.303 9.236 4.163 1.00 0.00 C ATOM 0 H VAL A 19 4.711 9.976 3.013 1.00 0.00 H new ATOM 0 HA VAL A 19 4.724 11.337 5.508 1.00 0.00 H new ATOM 0 HB VAL A 19 2.380 10.793 5.599 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.642 11.775 3.439 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.043 12.630 4.127 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.269 11.496 2.774 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.253 9.394 3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.839 8.913 3.271 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.384 8.469 4.933 1.00 0.00 H new ATOM 273 N CYS A 20 5.094 8.124 5.699 1.00 0.00 N ATOM 274 CA CYS A 20 5.066 6.949 6.560 1.00 0.00 C ATOM 275 C CYS A 20 6.074 7.038 7.715 1.00 0.00 C ATOM 276 O CYS A 20 7.279 7.093 7.466 1.00 0.00 O ATOM 277 CB CYS A 20 5.264 5.714 5.729 1.00 0.00 C ATOM 278 SG CYS A 20 5.355 4.138 6.613 1.00 0.00 S ATOM 0 H CYS A 20 5.507 7.961 4.781 1.00 0.00 H new ATOM 0 HA CYS A 20 4.087 6.898 7.036 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.446 5.653 5.011 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.183 5.835 5.156 1.00 0.00 H new ATOM 283 N PRO A 21 5.611 6.998 8.980 1.00 0.00 N ATOM 284 CA PRO A 21 6.465 7.022 10.165 1.00 0.00 C ATOM 285 C PRO A 21 7.612 6.010 10.155 1.00 0.00 C ATOM 286 O PRO A 21 8.599 6.218 10.856 1.00 0.00 O ATOM 287 CB PRO A 21 5.534 6.740 11.348 1.00 0.00 C ATOM 288 CG PRO A 21 4.198 7.303 10.878 1.00 0.00 C ATOM 289 CD PRO A 21 4.212 6.970 9.389 1.00 0.00 C ATOM 0 HA PRO A 21 6.962 7.991 10.216 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.468 5.674 11.564 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.880 7.229 12.259 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.357 6.837 11.391 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.124 8.376 11.054 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.772 5.990 9.205 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.626 7.694 8.823 1.00 0.00 H new ATOM 297 N VAL A 22 7.458 4.900 9.426 1.00 0.00 N ATOM 298 CA VAL A 22 8.457 3.844 9.336 1.00 0.00 C ATOM 299 C VAL A 22 8.920 3.645 7.888 1.00 0.00 C ATOM 300 O VAL A 22 9.359 2.548 7.548 1.00 0.00 O ATOM 301 CB VAL A 22 7.906 2.550 9.972 1.00 0.00 C ATOM 302 CG1 VAL A 22 7.699 2.734 11.480 1.00 0.00 C ATOM 303 CG2 VAL A 22 6.585 2.096 9.338 1.00 0.00 C ATOM 0 H VAL A 22 6.620 4.712 8.875 1.00 0.00 H new ATOM 0 HA VAL A 22 9.344 4.135 9.899 1.00 0.00 H new ATOM 0 HB VAL A 22 8.652 1.777 9.787 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.310 1.811 11.909 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.651 2.980 11.951 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.989 3.542 11.654 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.244 1.182 9.824 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.834 2.876 9.464 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.737 1.907 8.275 1.00 0.00 H new ATOM 313 N ASP A 23 8.804 4.671 7.031 1.00 0.00 N ATOM 314 CA ASP A 23 9.464 4.782 5.725 1.00 0.00 C ATOM 315 C ASP A 23 8.961 3.826 4.632 1.00 0.00 C ATOM 316 O ASP A 23 9.125 4.124 3.451 1.00 0.00 O ATOM 317 CB ASP A 23 10.992 4.642 5.855 1.00 0.00 C ATOM 318 CG ASP A 23 11.627 5.716 6.726 1.00 0.00 C ATOM 319 OD1 ASP A 23 11.710 5.479 7.950 1.00 0.00 O ATOM 320 OD2 ASP A 23 12.044 6.743 6.147 1.00 0.00 O ATOM 0 H ASP A 23 8.221 5.481 7.241 1.00 0.00 H new ATOM 0 HA ASP A 23 9.191 5.783 5.391 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.225 3.662 6.272 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.438 4.680 4.861 1.00 0.00 H new ATOM 325 N CYS A 24 8.445 2.647 4.988 1.00 0.00 N ATOM 326 CA CYS A 24 8.594 1.424 4.196 1.00 0.00 C ATOM 327 C CYS A 24 7.594 1.277 3.038 1.00 0.00 C ATOM 328 O CYS A 24 7.086 0.180 2.787 1.00 0.00 O ATOM 329 CB CYS A 24 8.567 0.218 5.153 1.00 0.00 C ATOM 330 SG CYS A 24 9.897 -0.940 4.756 1.00 0.00 S ATOM 0 H CYS A 24 7.906 2.513 5.844 1.00 0.00 H new ATOM 0 HA CYS A 24 9.555 1.479 3.685 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.672 0.561 6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.604 -0.288 5.082 1.00 0.00 H new ATOM 0 HG CYS A 24 9.895 -1.182 3.479 1.00 0.00 H new ATOM 336 N ILE A 25 7.350 2.367 2.303 1.00 0.00 N ATOM 337 CA ILE A 25 6.753 2.352 0.977 1.00 0.00 C ATOM 338 C ILE A 25 7.907 2.080 0.016 1.00 0.00 C ATOM 339 O ILE A 25 8.978 2.672 0.144 1.00 0.00 O ATOM 340 CB ILE A 25 6.067 3.695 0.635 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.765 3.938 1.414 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.667 3.733 -0.852 1.00 0.00 C ATOM 343 CD1 ILE A 25 4.950 4.249 2.891 1.00 0.00 C ATOM 0 H ILE A 25 7.571 3.308 2.630 1.00 0.00 H new ATOM 0 HA ILE A 25 5.972 1.595 0.911 1.00 0.00 H new ATOM 0 HB ILE A 25 6.803 4.455 0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.229 4.765 0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.133 3.055 1.320 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.186 4.685 -1.075 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.557 3.623 -1.471 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.975 2.918 -1.063 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.976 4.405 3.355 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.454 3.415 3.378 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.552 5.151 3.000 1.00 0.00 H new ATOM 355 N HIS A 26 7.699 1.181 -0.941 1.00 0.00 N ATOM 356 CA HIS A 26 8.669 0.806 -1.941 1.00 0.00 C ATOM 357 C HIS A 26 8.015 0.851 -3.314 1.00 0.00 C ATOM 358 O HIS A 26 6.794 0.936 -3.425 1.00 0.00 O ATOM 359 CB HIS A 26 9.108 -0.610 -1.610 1.00 0.00 C ATOM 360 CG HIS A 26 9.933 -0.686 -0.354 1.00 0.00 C ATOM 361 ND1 HIS A 26 11.188 -0.148 -0.181 1.00 0.00 N ATOM 362 CD2 HIS A 26 9.532 -1.210 0.844 1.00 0.00 C ATOM 363 CE1 HIS A 26 11.545 -0.367 1.096 1.00 0.00 C ATOM 364 NE2 HIS A 26 10.573 -1.018 1.753 1.00 0.00 N ATOM 0 H HIS A 26 6.815 0.681 -1.037 1.00 0.00 H new ATOM 0 HA HIS A 26 9.524 1.482 -1.950 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.227 -1.242 -1.499 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.685 -1.011 -2.443 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.744 0.329 -0.891 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.584 -1.685 1.049 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.484 -0.061 1.533 1.00 0.00 H new ATOM 372 N GLU A 27 8.830 0.747 -4.360 1.00 0.00 N ATOM 373 CA GLU A 27 8.369 0.636 -5.729 1.00 0.00 C ATOM 374 C GLU A 27 8.511 -0.824 -6.161 1.00 0.00 C ATOM 375 O GLU A 27 9.373 -1.529 -5.637 1.00 0.00 O ATOM 376 CB GLU A 27 9.228 1.538 -6.625 1.00 0.00 C ATOM 377 CG GLU A 27 9.485 2.923 -6.015 1.00 0.00 C ATOM 378 CD GLU A 27 10.278 3.790 -6.984 1.00 0.00 C ATOM 379 OE1 GLU A 27 11.515 3.622 -7.004 1.00 0.00 O ATOM 380 OE2 GLU A 27 9.629 4.586 -7.697 1.00 0.00 O ATOM 0 H GLU A 27 9.846 0.738 -4.272 1.00 0.00 H new ATOM 0 HA GLU A 27 7.328 0.947 -5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.183 1.048 -6.815 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.734 1.658 -7.589 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.536 3.405 -5.778 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.032 2.819 -5.078 1.00 0.00 H new ATOM 387 N GLY A 28 7.697 -1.277 -7.116 1.00 0.00 N ATOM 388 CA GLY A 28 7.977 -2.510 -7.842 1.00 0.00 C ATOM 389 C GLY A 28 8.063 -2.231 -9.335 1.00 0.00 C ATOM 390 O GLY A 28 8.774 -1.322 -9.752 1.00 0.00 O ATOM 0 H GLY A 28 6.839 -0.806 -7.402 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.914 -2.943 -7.491 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.194 -3.242 -7.646 1.00 0.00 H new ATOM 394 N GLU A 29 7.370 -3.039 -10.137 1.00 0.00 N ATOM 395 CA GLU A 29 7.469 -3.040 -11.579 1.00 0.00 C ATOM 396 C GLU A 29 7.038 -1.685 -12.145 1.00 0.00 C ATOM 397 O GLU A 29 7.806 -0.979 -12.793 1.00 0.00 O ATOM 398 CB GLU A 29 6.583 -4.186 -12.100 1.00 0.00 C ATOM 399 CG GLU A 29 6.916 -5.549 -11.466 1.00 0.00 C ATOM 400 CD GLU A 29 5.966 -5.928 -10.336 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.712 -5.067 -9.463 1.00 0.00 O ATOM 402 OE2 GLU A 29 5.464 -7.072 -10.351 1.00 0.00 O ATOM 0 H GLU A 29 6.707 -3.728 -9.781 1.00 0.00 H new ATOM 0 HA GLU A 29 8.498 -3.198 -11.901 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.538 -3.947 -11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.694 -4.259 -13.182 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.882 -6.320 -12.236 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.936 -5.526 -11.083 1.00 0.00 H new ATOM 409 N ASP A 30 5.771 -1.373 -11.890 1.00 0.00 N ATOM 410 CA ASP A 30 5.057 -0.155 -12.228 1.00 0.00 C ATOM 411 C ASP A 30 4.292 0.269 -10.972 1.00 0.00 C ATOM 412 O ASP A 30 4.454 1.361 -10.429 1.00 0.00 O ATOM 413 CB ASP A 30 4.107 -0.507 -13.374 1.00 0.00 C ATOM 414 CG ASP A 30 3.290 0.694 -13.812 1.00 0.00 C ATOM 415 OD1 ASP A 30 2.284 0.952 -13.121 1.00 0.00 O ATOM 416 OD2 ASP A 30 3.673 1.315 -14.824 1.00 0.00 O ATOM 0 H ASP A 30 5.166 -2.029 -11.396 1.00 0.00 H new ATOM 0 HA ASP A 30 5.706 0.662 -12.542 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.681 -0.885 -14.220 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.438 -1.308 -13.059 1.00 0.00 H new ATOM 421 N GLN A 31 3.508 -0.688 -10.477 1.00 0.00 N ATOM 422 CA GLN A 31 2.931 -0.739 -9.152 1.00 0.00 C ATOM 423 C GLN A 31 3.946 -0.368 -8.056 1.00 0.00 C ATOM 424 O GLN A 31 5.131 -0.695 -8.157 1.00 0.00 O ATOM 425 CB GLN A 31 2.399 -2.169 -8.982 1.00 0.00 C ATOM 426 CG GLN A 31 1.804 -2.463 -7.608 1.00 0.00 C ATOM 427 CD GLN A 31 0.576 -1.631 -7.268 1.00 0.00 C ATOM 428 OE1 GLN A 31 0.659 -0.411 -7.180 1.00 0.00 O ATOM 429 NE2 GLN A 31 -0.558 -2.293 -7.064 1.00 0.00 N ATOM 0 H GLN A 31 3.247 -1.500 -11.037 1.00 0.00 H new ATOM 0 HA GLN A 31 2.133 -0.004 -9.047 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.638 -2.353 -9.740 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.212 -2.870 -9.170 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.539 -3.519 -7.558 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.567 -2.290 -6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.578 -3.309 -7.149 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.409 -1.785 -6.823 1.00 0.00 H new ATOM 438 N TYR A 32 3.458 0.265 -6.981 1.00 0.00 N ATOM 439 CA TYR A 32 4.215 0.497 -5.753 1.00 0.00 C ATOM 440 C TYR A 32 3.720 -0.470 -4.673 1.00 0.00 C ATOM 441 O TYR A 32 2.659 -1.071 -4.809 1.00 0.00 O ATOM 442 CB TYR A 32 4.048 1.951 -5.280 1.00 0.00 C ATOM 443 CG TYR A 32 4.902 3.020 -5.945 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.509 2.825 -7.203 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.111 4.232 -5.259 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.360 3.808 -7.736 1.00 0.00 C ATOM 447 CE2 TYR A 32 5.930 5.229 -5.812 1.00 0.00 C ATOM 448 CZ TYR A 32 6.558 5.017 -7.048 1.00 0.00 C ATOM 449 OH TYR A 32 7.428 5.949 -7.525 1.00 0.00 O ATOM 0 H TYR A 32 2.508 0.635 -6.944 1.00 0.00 H new ATOM 0 HA TYR A 32 5.274 0.324 -5.945 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.002 2.228 -5.414 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.251 1.979 -4.209 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.319 1.918 -7.758 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.638 4.395 -4.302 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.863 3.634 -8.676 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.077 6.160 -5.285 1.00 0.00 H new ATOM 0 HH TYR A 32 8.254 5.508 -7.814 1.00 0.00 H new ATOM 459 N TYR A 33 4.511 -0.667 -3.617 1.00 0.00 N ATOM 460 CA TYR A 33 4.233 -1.624 -2.556 1.00 0.00 C ATOM 461 C TYR A 33 4.549 -0.998 -1.198 1.00 0.00 C ATOM 462 O TYR A 33 5.118 0.086 -1.114 1.00 0.00 O ATOM 463 CB TYR A 33 5.078 -2.890 -2.750 1.00 0.00 C ATOM 464 CG TYR A 33 4.866 -3.641 -4.053 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.277 -3.091 -5.281 1.00 0.00 C ATOM 466 CD2 TYR A 33 4.220 -4.889 -4.046 1.00 0.00 C ATOM 467 CE1 TYR A 33 4.875 -3.689 -6.486 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.866 -5.516 -5.249 1.00 0.00 C ATOM 469 CZ TYR A 33 4.197 -4.914 -6.473 1.00 0.00 C ATOM 470 OH TYR A 33 3.900 -5.536 -7.649 1.00 0.00 O ATOM 0 H TYR A 33 5.380 -0.152 -3.477 1.00 0.00 H new ATOM 0 HA TYR A 33 3.177 -1.893 -2.593 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.130 -2.614 -2.680 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.871 -3.571 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.901 -2.210 -5.297 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.994 -5.369 -3.105 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.089 -3.202 -7.426 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.340 -6.459 -5.234 1.00 0.00 H new ATOM 0 HH TYR A 33 4.386 -5.101 -8.381 1.00 0.00 H new ATOM 480 N ILE A 34 4.191 -1.712 -0.134 1.00 0.00 N ATOM 481 CA ILE A 34 4.419 -1.360 1.261 1.00 0.00 C ATOM 482 C ILE A 34 4.891 -2.641 1.934 1.00 0.00 C ATOM 483 O ILE A 34 4.355 -3.700 1.617 1.00 0.00 O ATOM 484 CB ILE A 34 3.097 -0.882 1.903 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.678 0.468 1.305 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.210 -0.742 3.433 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.199 0.804 1.505 1.00 0.00 C ATOM 0 H ILE A 34 3.706 -2.604 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 34 5.148 -0.556 1.365 1.00 0.00 H new ATOM 0 HB ILE A 34 2.345 -1.641 1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.283 1.256 1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.898 0.465 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.257 -0.404 3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.468 -1.707 3.869 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.986 -0.016 3.676 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.982 1.773 1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.585 0.038 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.975 0.841 2.571 1.00 0.00 H new ATOM 499 N ASP A 35 5.855 -2.576 2.855 1.00 0.00 N ATOM 500 CA ASP A 35 6.133 -3.714 3.715 1.00 0.00 C ATOM 501 C ASP A 35 5.073 -3.786 4.824 1.00 0.00 C ATOM 502 O ASP A 35 5.023 -2.889 5.669 1.00 0.00 O ATOM 503 CB ASP A 35 7.547 -3.657 4.287 1.00 0.00 C ATOM 504 CG ASP A 35 7.821 -4.911 5.107 1.00 0.00 C ATOM 505 OD1 ASP A 35 7.043 -5.145 6.060 1.00 0.00 O ATOM 506 OD2 ASP A 35 8.764 -5.641 4.745 1.00 0.00 O ATOM 0 H ASP A 35 6.444 -1.759 3.019 1.00 0.00 H new ATOM 0 HA ASP A 35 6.080 -4.626 3.120 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.273 -3.574 3.479 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.662 -2.771 4.911 1.00 0.00 H new ATOM 511 N PRO A 36 4.209 -4.818 4.842 1.00 0.00 N ATOM 512 CA PRO A 36 3.095 -4.862 5.769 1.00 0.00 C ATOM 513 C PRO A 36 3.480 -5.526 7.094 1.00 0.00 C ATOM 514 O PRO A 36 2.603 -5.742 7.927 1.00 0.00 O ATOM 515 CB PRO A 36 2.043 -5.695 5.038 1.00 0.00 C ATOM 516 CG PRO A 36 2.901 -6.750 4.337 1.00 0.00 C ATOM 517 CD PRO A 36 4.188 -5.998 3.983 1.00 0.00 C ATOM 0 HA PRO A 36 2.746 -3.864 6.035 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.327 -6.144 5.727 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.471 -5.098 4.328 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.101 -7.600 4.989 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.408 -7.140 3.447 1.00 0.00 H new ATOM 0 HD2 PRO A 36 5.065 -6.622 4.154 1.00 0.00 H new ATOM 0 HD3 PRO A 36 4.199 -5.715 2.930 1.00 0.00 H new ATOM 525 N ASP A 37 4.751 -5.893 7.285 1.00 0.00 N ATOM 526 CA ASP A 37 5.255 -6.394 8.555 1.00 0.00 C ATOM 527 C ASP A 37 5.855 -5.214 9.325 1.00 0.00 C ATOM 528 O ASP A 37 5.639 -5.063 10.526 1.00 0.00 O ATOM 529 CB ASP A 37 6.279 -7.502 8.287 1.00 0.00 C ATOM 530 CG ASP A 37 6.518 -8.340 9.533 1.00 0.00 C ATOM 531 OD1 ASP A 37 5.658 -9.211 9.792 1.00 0.00 O ATOM 532 OD2 ASP A 37 7.554 -8.112 10.192 1.00 0.00 O ATOM 0 H ASP A 37 5.460 -5.848 6.553 1.00 0.00 H new ATOM 0 HA ASP A 37 4.461 -6.830 9.161 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.925 -8.141 7.478 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.219 -7.060 7.956 1.00 0.00 H new ATOM 537 N VAL A 38 6.555 -4.331 8.606 1.00 0.00 N ATOM 538 CA VAL A 38 7.096 -3.093 9.136 1.00 0.00 C ATOM 539 C VAL A 38 5.959 -2.132 9.471 1.00 0.00 C ATOM 540 O VAL A 38 5.993 -1.494 10.523 1.00 0.00 O ATOM 541 CB VAL A 38 8.063 -2.474 8.115 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.416 -1.033 8.500 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.342 -3.313 8.005 1.00 0.00 C ATOM 0 H VAL A 38 6.762 -4.468 7.617 1.00 0.00 H new ATOM 0 HA VAL A 38 7.649 -3.296 10.053 1.00 0.00 H new ATOM 0 HB VAL A 38 7.564 -2.463 7.146 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.102 -0.617 7.762 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.507 -0.432 8.531 1.00 0.00 H new ATOM 0 HG13 VAL A 38 8.890 -1.024 9.481 1.00 0.00 H new ATOM 0 HG21 VAL A 38 10.014 -2.858 7.277 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.834 -3.355 8.977 1.00 0.00 H new ATOM 0 HG23 VAL A 38 9.088 -4.323 7.683 1.00 0.00 H new ATOM 553 N CYS A 39 4.988 -1.975 8.563 1.00 0.00 N ATOM 554 CA CYS A 39 3.888 -1.039 8.776 1.00 0.00 C ATOM 555 C CYS A 39 3.219 -1.276 10.138 1.00 0.00 C ATOM 556 O CYS A 39 2.617 -2.320 10.386 1.00 0.00 O ATOM 557 CB CYS A 39 2.886 -1.154 7.665 1.00 0.00 C ATOM 558 SG CYS A 39 1.382 -0.168 7.924 1.00 0.00 S ATOM 0 H CYS A 39 4.945 -2.483 7.680 1.00 0.00 H new ATOM 0 HA CYS A 39 4.294 -0.027 8.775 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.356 -0.843 6.732 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.606 -2.201 7.548 1.00 0.00 H new ATOM 563 N ILE A 40 3.317 -0.281 11.024 1.00 0.00 N ATOM 564 CA ILE A 40 2.837 -0.362 12.400 1.00 0.00 C ATOM 565 C ILE A 40 1.307 -0.415 12.507 1.00 0.00 C ATOM 566 O ILE A 40 0.797 -0.665 13.595 1.00 0.00 O ATOM 567 CB ILE A 40 3.406 0.807 13.214 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.131 2.160 12.535 1.00 0.00 C ATOM 569 CG2 ILE A 40 4.911 0.619 13.456 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.960 3.273 13.569 1.00 0.00 C ATOM 0 H ILE A 40 3.741 0.619 10.798 1.00 0.00 H new ATOM 0 HA ILE A 40 3.195 -1.305 12.812 1.00 0.00 H new ATOM 0 HB ILE A 40 2.897 0.813 14.178 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.954 2.407 11.864 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.232 2.087 11.923 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.294 1.459 14.035 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.078 -0.307 14.006 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.430 0.571 12.499 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.767 4.217 13.059 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.121 3.036 14.223 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.870 3.361 14.163 1.00 0.00 H new ATOM 582 N ASP A 41 0.598 -0.158 11.398 1.00 0.00 N ATOM 583 CA ASP A 41 -0.847 0.022 11.312 1.00 0.00 C ATOM 584 C ASP A 41 -1.196 1.415 11.837 1.00 0.00 C ATOM 585 O ASP A 41 -1.284 1.626 13.045 1.00 0.00 O ATOM 586 CB ASP A 41 -1.623 -1.101 12.019 1.00 0.00 C ATOM 587 CG ASP A 41 -3.042 -1.184 11.495 1.00 0.00 C ATOM 588 OD1 ASP A 41 -3.899 -0.392 11.937 1.00 0.00 O ATOM 589 OD2 ASP A 41 -3.235 -2.040 10.602 1.00 0.00 O ATOM 0 H ASP A 41 1.050 -0.066 10.488 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.158 -0.047 10.270 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.116 -2.053 11.863 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.637 -0.919 13.094 1.00 0.00 H new ATOM 594 N CYS A 42 -1.311 2.388 10.926 1.00 0.00 N ATOM 595 CA CYS A 42 -1.511 3.787 11.272 1.00 0.00 C ATOM 596 C CYS A 42 -2.358 4.468 10.196 1.00 0.00 C ATOM 597 O CYS A 42 -2.315 4.064 9.039 1.00 0.00 O ATOM 598 CB CYS A 42 -0.175 4.463 11.455 1.00 0.00 C ATOM 599 SG CYS A 42 0.548 5.291 10.018 1.00 0.00 S ATOM 0 H CYS A 42 -1.267 2.218 9.921 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.051 3.865 12.216 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.278 5.200 12.251 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.536 3.714 11.804 1.00 0.00 H new ATOM 604 N GLY A 43 -3.139 5.485 10.562 1.00 0.00 N ATOM 605 CA GLY A 43 -4.111 6.087 9.656 1.00 0.00 C ATOM 606 C GLY A 43 -3.593 7.377 9.028 1.00 0.00 C ATOM 607 O GLY A 43 -4.294 8.387 9.031 1.00 0.00 O ATOM 0 H GLY A 43 -3.114 5.910 11.489 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.360 5.376 8.868 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.032 6.295 10.200 1.00 0.00 H new ATOM 611 N ALA A 44 -2.363 7.357 8.502 1.00 0.00 N ATOM 612 CA ALA A 44 -1.768 8.508 7.829 1.00 0.00 C ATOM 613 C ALA A 44 -1.865 8.334 6.314 1.00 0.00 C ATOM 614 O ALA A 44 -2.549 9.096 5.633 1.00 0.00 O ATOM 615 CB ALA A 44 -0.319 8.696 8.293 1.00 0.00 C ATOM 0 H ALA A 44 -1.754 6.539 8.533 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.318 9.412 8.093 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.117 9.557 7.786 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.300 8.862 9.370 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.258 7.803 8.053 1.00 0.00 H new ATOM 621 N CYS A 45 -1.175 7.321 5.787 1.00 0.00 N ATOM 622 CA CYS A 45 -1.078 7.073 4.358 1.00 0.00 C ATOM 623 C CYS A 45 -2.466 6.899 3.716 1.00 0.00 C ATOM 624 O CYS A 45 -2.757 7.562 2.718 1.00 0.00 O ATOM 625 CB CYS A 45 -0.105 5.946 4.101 1.00 0.00 C ATOM 626 SG CYS A 45 -0.558 4.327 4.769 1.00 0.00 S ATOM 0 H CYS A 45 -0.663 6.644 6.353 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.666 7.948 3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.027 5.847 3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.863 6.228 4.516 1.00 0.00 H new ATOM 631 N GLU A 46 -3.354 6.089 4.314 1.00 0.00 N ATOM 632 CA GLU A 46 -4.714 5.900 3.799 1.00 0.00 C ATOM 633 C GLU A 46 -5.402 7.242 3.532 1.00 0.00 C ATOM 634 O GLU A 46 -6.095 7.413 2.533 1.00 0.00 O ATOM 635 CB GLU A 46 -5.637 5.122 4.758 1.00 0.00 C ATOM 636 CG GLU A 46 -5.046 4.160 5.794 1.00 0.00 C ATOM 637 CD GLU A 46 -6.149 3.807 6.790 1.00 0.00 C ATOM 638 OE1 GLU A 46 -6.391 4.655 7.675 1.00 0.00 O ATOM 639 OE2 GLU A 46 -6.771 2.739 6.612 1.00 0.00 O ATOM 0 H GLU A 46 -3.150 5.554 5.158 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.576 5.326 2.883 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.229 5.858 5.302 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.330 4.547 4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.669 3.260 5.308 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.203 4.623 6.307 1.00 0.00 H new ATOM 646 N ALA A 47 -5.263 8.174 4.483 1.00 0.00 N ATOM 647 CA ALA A 47 -6.000 9.427 4.473 1.00 0.00 C ATOM 648 C ALA A 47 -5.658 10.245 3.231 1.00 0.00 C ATOM 649 O ALA A 47 -6.537 10.886 2.658 1.00 0.00 O ATOM 650 CB ALA A 47 -5.717 10.220 5.752 1.00 0.00 C ATOM 0 H ALA A 47 -4.633 8.073 5.279 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.066 9.203 4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.275 11.156 5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.023 9.634 6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.651 10.435 5.818 1.00 0.00 H new ATOM 656 N VAL A 48 -4.381 10.244 2.833 1.00 0.00 N ATOM 657 CA VAL A 48 -3.943 10.980 1.655 1.00 0.00 C ATOM 658 C VAL A 48 -4.137 10.163 0.376 1.00 0.00 C ATOM 659 O VAL A 48 -4.436 10.746 -0.665 1.00 0.00 O ATOM 660 CB VAL A 48 -2.509 11.514 1.819 1.00 0.00 C ATOM 661 CG1 VAL A 48 -2.414 12.413 3.059 1.00 0.00 C ATOM 662 CG2 VAL A 48 -1.439 10.419 1.905 1.00 0.00 C ATOM 0 H VAL A 48 -3.636 9.739 3.314 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.582 11.857 1.554 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.303 12.083 0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.394 12.784 3.163 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -3.097 13.256 2.951 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.683 11.839 3.946 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.457 10.878 2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.642 9.778 2.763 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.456 9.821 0.994 1.00 0.00 H new ATOM 672 N CYS A 49 -3.964 8.836 0.435 1.00 0.00 N ATOM 673 CA CYS A 49 -4.018 7.998 -0.757 1.00 0.00 C ATOM 674 C CYS A 49 -5.344 8.202 -1.515 1.00 0.00 C ATOM 675 O CYS A 49 -6.415 8.036 -0.921 1.00 0.00 O ATOM 676 CB CYS A 49 -3.842 6.546 -0.398 1.00 0.00 C ATOM 677 SG CYS A 49 -3.787 5.472 -1.842 1.00 0.00 S ATOM 0 H CYS A 49 -3.786 8.325 1.299 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.199 8.296 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.921 6.427 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.662 6.235 0.250 1.00 0.00 H new ATOM 682 N PRO A 50 -5.322 8.576 -2.807 1.00 0.00 N ATOM 683 CA PRO A 50 -6.540 8.785 -3.568 1.00 0.00 C ATOM 684 C PRO A 50 -7.447 7.551 -3.507 1.00 0.00 C ATOM 685 O PRO A 50 -7.054 6.456 -3.908 1.00 0.00 O ATOM 686 CB PRO A 50 -6.126 9.124 -5.003 1.00 0.00 C ATOM 687 CG PRO A 50 -4.607 9.310 -4.977 1.00 0.00 C ATOM 688 CD PRO A 50 -4.136 8.875 -3.589 1.00 0.00 C ATOM 0 HA PRO A 50 -7.123 9.605 -3.148 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.409 8.325 -5.689 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.623 10.031 -5.348 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.130 8.711 -5.753 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.341 10.350 -5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.490 8.000 -3.659 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.552 9.665 -3.116 1.00 0.00 H new ATOM 696 N VAL A 51 -8.668 7.733 -2.992 1.00 0.00 N ATOM 697 CA VAL A 51 -9.671 6.681 -2.851 1.00 0.00 C ATOM 698 C VAL A 51 -9.180 5.558 -1.917 1.00 0.00 C ATOM 699 O VAL A 51 -9.732 4.457 -1.920 1.00 0.00 O ATOM 700 CB VAL A 51 -10.139 6.176 -4.240 1.00 0.00 C ATOM 701 CG1 VAL A 51 -11.533 5.529 -4.167 1.00 0.00 C ATOM 702 CG2 VAL A 51 -10.226 7.312 -5.274 1.00 0.00 C ATOM 0 H VAL A 51 -8.990 8.640 -2.654 1.00 0.00 H new ATOM 0 HA VAL A 51 -10.553 7.100 -2.367 1.00 0.00 H new ATOM 0 HB VAL A 51 -9.390 5.446 -4.548 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -11.828 5.187 -5.159 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.505 4.680 -3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -12.255 6.261 -3.806 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -10.558 6.909 -6.231 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -10.937 8.063 -4.930 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -9.244 7.770 -5.394 1.00 0.00 H new ATOM 712 N SER A 52 -8.167 5.835 -1.084 1.00 0.00 N ATOM 713 CA SER A 52 -7.549 4.868 -0.192 1.00 0.00 C ATOM 714 C SER A 52 -7.220 3.577 -0.939 1.00 0.00 C ATOM 715 O SER A 52 -7.643 2.504 -0.525 1.00 0.00 O ATOM 716 CB SER A 52 -8.440 4.635 1.031 1.00 0.00 C ATOM 717 OG SER A 52 -7.778 3.888 2.034 1.00 0.00 O ATOM 0 H SER A 52 -7.751 6.764 -1.017 1.00 0.00 H new ATOM 0 HA SER A 52 -6.601 5.265 0.172 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.752 5.596 1.441 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.345 4.110 0.726 1.00 0.00 H new ATOM 0 HG SER A 52 -7.284 3.150 1.620 1.00 0.00 H new ATOM 723 N ALA A 53 -6.460 3.664 -2.034 1.00 0.00 N ATOM 724 CA ALA A 53 -5.962 2.468 -2.713 1.00 0.00 C ATOM 725 C ALA A 53 -5.196 1.576 -1.728 1.00 0.00 C ATOM 726 O ALA A 53 -5.213 0.352 -1.843 1.00 0.00 O ATOM 727 CB ALA A 53 -5.088 2.848 -3.912 1.00 0.00 C ATOM 0 H ALA A 53 -6.178 4.544 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.814 1.903 -3.091 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.729 1.943 -4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.675 3.434 -4.619 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.237 3.437 -3.570 1.00 0.00 H new ATOM 733 N ILE A 54 -4.542 2.195 -0.744 1.00 0.00 N ATOM 734 CA ILE A 54 -4.040 1.510 0.432 1.00 0.00 C ATOM 735 C ILE A 54 -5.241 0.990 1.237 1.00 0.00 C ATOM 736 O ILE A 54 -6.032 1.782 1.746 1.00 0.00 O ATOM 737 CB ILE A 54 -3.164 2.475 1.251 1.00 0.00 C ATOM 738 CG1 ILE A 54 -1.973 2.950 0.407 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.674 1.822 2.547 1.00 0.00 C ATOM 740 CD1 ILE A 54 -1.126 4.007 1.122 1.00 0.00 C ATOM 0 H ILE A 54 -4.348 3.196 -0.748 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.416 0.660 0.158 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.774 3.336 1.524 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.345 2.094 0.158 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.340 3.360 -0.534 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.058 2.530 3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.531 1.533 3.155 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.083 0.938 2.308 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -0.298 4.306 0.479 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.743 4.877 1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.733 3.591 2.050 1.00 0.00 H new ATOM 752 N TYR A 55 -5.376 -0.334 1.347 1.00 0.00 N ATOM 753 CA TYR A 55 -6.419 -1.009 2.100 1.00 0.00 C ATOM 754 C TYR A 55 -5.820 -2.130 2.944 1.00 0.00 C ATOM 755 O TYR A 55 -4.773 -2.688 2.628 1.00 0.00 O ATOM 756 CB TYR A 55 -7.459 -1.568 1.133 1.00 0.00 C ATOM 757 CG TYR A 55 -8.364 -0.568 0.439 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.240 0.234 1.194 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.449 -0.556 -0.967 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.165 1.073 0.545 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.388 0.266 -1.614 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.201 1.126 -0.858 1.00 0.00 C ATOM 763 OH TYR A 55 -11.001 2.033 -1.484 1.00 0.00 O ATOM 0 H TYR A 55 -4.734 -0.984 0.894 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.899 -0.296 2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.936 -2.140 0.367 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -8.088 -2.270 1.681 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -9.202 0.206 2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -7.790 -1.181 -1.551 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.847 1.676 1.126 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.484 0.236 -2.689 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.508 2.870 -1.613 1.00 0.00 H new ATOM 773 N HIS A 56 -6.487 -2.467 4.045 1.00 0.00 N ATOM 774 CA HIS A 56 -6.052 -3.550 4.905 1.00 0.00 C ATOM 775 C HIS A 56 -6.348 -4.891 4.240 1.00 0.00 C ATOM 776 O HIS A 56 -7.374 -5.015 3.577 1.00 0.00 O ATOM 777 CB HIS A 56 -6.804 -3.443 6.229 1.00 0.00 C ATOM 778 CG HIS A 56 -6.343 -4.441 7.262 1.00 0.00 C ATOM 779 ND1 HIS A 56 -7.153 -5.141 8.125 1.00 0.00 N ATOM 780 CD2 HIS A 56 -5.075 -4.940 7.399 1.00 0.00 C ATOM 781 CE1 HIS A 56 -6.376 -6.032 8.765 1.00 0.00 C ATOM 782 NE2 HIS A 56 -5.102 -5.954 8.352 1.00 0.00 N ATOM 0 H HIS A 56 -7.337 -1.998 4.359 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.978 -3.483 5.081 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.682 -2.436 6.628 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.869 -3.586 6.046 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.202 -4.604 6.859 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.732 -6.722 9.516 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -4.316 -6.521 8.670 1.00 0.00 H new ATOM 790 N GLU A 57 -5.503 -5.904 4.468 1.00 0.00 N ATOM 791 CA GLU A 57 -5.697 -7.274 4.000 1.00 0.00 C ATOM 792 C GLU A 57 -7.151 -7.739 4.144 1.00 0.00 C ATOM 793 O GLU A 57 -7.707 -8.367 3.245 1.00 0.00 O ATOM 794 CB GLU A 57 -4.748 -8.215 4.750 1.00 0.00 C ATOM 795 CG GLU A 57 -4.870 -9.655 4.250 1.00 0.00 C ATOM 796 CD GLU A 57 -3.645 -10.490 4.572 1.00 0.00 C ATOM 797 OE1 GLU A 57 -3.065 -10.303 5.662 1.00 0.00 O ATOM 798 OE2 GLU A 57 -3.201 -11.275 3.703 1.00 0.00 O ATOM 0 H GLU A 57 -4.641 -5.785 5.000 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.466 -7.298 2.935 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.721 -7.872 4.625 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.968 -8.180 5.817 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -5.749 -10.118 4.698 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -5.028 -9.649 3.172 1.00 0.00 H new ATOM 805 N ASP A 58 -7.764 -7.423 5.283 1.00 0.00 N ATOM 806 CA ASP A 58 -9.124 -7.821 5.599 1.00 0.00 C ATOM 807 C ASP A 58 -10.073 -7.286 4.527 1.00 0.00 C ATOM 808 O ASP A 58 -10.704 -8.058 3.803 1.00 0.00 O ATOM 809 CB ASP A 58 -9.485 -7.292 6.989 1.00 0.00 C ATOM 810 CG ASP A 58 -10.902 -7.694 7.367 1.00 0.00 C ATOM 811 OD1 ASP A 58 -11.136 -8.917 7.449 1.00 0.00 O ATOM 812 OD2 ASP A 58 -11.714 -6.766 7.565 1.00 0.00 O ATOM 0 H ASP A 58 -7.319 -6.875 6.019 1.00 0.00 H new ATOM 0 HA ASP A 58 -9.214 -8.907 5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.783 -7.682 7.726 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.393 -6.206 7.005 1.00 0.00 H new ATOM 817 N PHE A 59 -10.084 -5.954 4.397 1.00 0.00 N ATOM 818 CA PHE A 59 -10.892 -5.164 3.504 1.00 0.00 C ATOM 819 C PHE A 59 -10.573 -5.523 2.057 1.00 0.00 C ATOM 820 O PHE A 59 -11.432 -5.469 1.181 1.00 0.00 O ATOM 821 CB PHE A 59 -10.519 -3.697 3.745 1.00 0.00 C ATOM 822 CG PHE A 59 -10.592 -3.130 5.156 1.00 0.00 C ATOM 823 CD1 PHE A 59 -11.212 -3.832 6.209 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.027 -1.864 5.412 1.00 0.00 C ATOM 825 CE1 PHE A 59 -11.165 -3.330 7.519 1.00 0.00 C ATOM 826 CE2 PHE A 59 -10.004 -1.347 6.719 1.00 0.00 C ATOM 827 CZ PHE A 59 -10.555 -2.090 7.778 1.00 0.00 C ATOM 0 H PHE A 59 -9.473 -5.368 4.966 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.952 -5.345 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.499 -3.556 3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -11.165 -3.087 3.113 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.726 -4.760 6.007 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -9.609 -1.288 4.599 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.598 -3.897 8.329 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -9.563 -0.380 6.910 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.510 -1.709 8.788 1.00 0.00 H new ATOM 837 N VAL A 60 -9.299 -5.828 1.811 1.00 0.00 N ATOM 838 CA VAL A 60 -8.792 -6.124 0.484 1.00 0.00 C ATOM 839 C VAL A 60 -9.538 -7.331 -0.088 1.00 0.00 C ATOM 840 O VAL A 60 -9.574 -8.378 0.560 1.00 0.00 O ATOM 841 CB VAL A 60 -7.275 -6.337 0.571 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.687 -7.251 -0.502 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.650 -4.964 0.415 1.00 0.00 C ATOM 0 H VAL A 60 -8.587 -5.875 2.540 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.966 -5.294 -0.201 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.064 -6.828 1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.610 -7.338 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.144 -8.238 -0.430 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.886 -6.830 -1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.565 -5.050 0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.933 -4.543 -0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -7.002 -4.311 1.214 1.00 0.00 H new ATOM 853 N PRO A 61 -10.128 -7.212 -1.288 1.00 0.00 N ATOM 854 CA PRO A 61 -10.862 -8.310 -1.885 1.00 0.00 C ATOM 855 C PRO A 61 -9.922 -9.490 -2.105 1.00 0.00 C ATOM 856 O PRO A 61 -8.732 -9.304 -2.337 1.00 0.00 O ATOM 857 CB PRO A 61 -11.437 -7.787 -3.206 1.00 0.00 C ATOM 858 CG PRO A 61 -10.698 -6.476 -3.493 1.00 0.00 C ATOM 859 CD PRO A 61 -10.055 -6.057 -2.169 1.00 0.00 C ATOM 0 HA PRO A 61 -11.670 -8.661 -1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.284 -8.506 -4.011 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.511 -7.621 -3.126 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.943 -6.615 -4.267 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.386 -5.711 -3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.020 -5.750 -2.321 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.580 -5.205 -1.736 1.00 0.00 H new ATOM 867 N GLU A 62 -10.455 -10.707 -2.046 1.00 0.00 N ATOM 868 CA GLU A 62 -9.776 -11.959 -2.233 1.00 0.00 C ATOM 869 C GLU A 62 -8.904 -11.936 -3.487 1.00 0.00 C ATOM 870 O GLU A 62 -7.741 -12.330 -3.442 1.00 0.00 O ATOM 871 CB GLU A 62 -10.904 -12.987 -2.271 1.00 0.00 C ATOM 872 CG GLU A 62 -11.287 -13.439 -0.850 1.00 0.00 C ATOM 873 CD GLU A 62 -11.705 -12.271 0.036 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.488 -11.440 -0.473 1.00 0.00 O ATOM 875 OE2 GLU A 62 -11.152 -12.155 1.154 1.00 0.00 O ATOM 0 H GLU A 62 -11.447 -10.839 -1.851 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.066 -12.195 -1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.775 -12.558 -2.767 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.594 -13.850 -2.860 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -12.104 -14.159 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.441 -13.953 -0.394 1.00 0.00 H new ATOM 882 N GLU A 63 -9.453 -11.397 -4.578 1.00 0.00 N ATOM 883 CA GLU A 63 -8.713 -11.085 -5.796 1.00 0.00 C ATOM 884 C GLU A 63 -7.337 -10.475 -5.475 1.00 0.00 C ATOM 885 O GLU A 63 -6.312 -10.901 -6.007 1.00 0.00 O ATOM 886 CB GLU A 63 -9.564 -10.146 -6.663 1.00 0.00 C ATOM 887 CG GLU A 63 -8.960 -9.930 -8.057 1.00 0.00 C ATOM 888 CD GLU A 63 -9.716 -8.899 -8.880 1.00 0.00 C ATOM 889 OE1 GLU A 63 -10.951 -8.822 -8.710 1.00 0.00 O ATOM 890 OE2 GLU A 63 -9.023 -8.201 -9.654 1.00 0.00 O ATOM 0 H GLU A 63 -10.444 -11.162 -4.637 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.519 -12.004 -6.350 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.567 -10.559 -6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.665 -9.184 -6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -7.922 -9.613 -7.952 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.950 -10.879 -8.594 1.00 0.00 H new ATOM 897 N TRP A 64 -7.320 -9.474 -4.591 1.00 0.00 N ATOM 898 CA TRP A 64 -6.166 -8.655 -4.249 1.00 0.00 C ATOM 899 C TRP A 64 -5.496 -9.064 -2.936 1.00 0.00 C ATOM 900 O TRP A 64 -4.386 -8.612 -2.667 1.00 0.00 O ATOM 901 CB TRP A 64 -6.560 -7.171 -4.364 1.00 0.00 C ATOM 902 CG TRP A 64 -6.987 -6.773 -5.756 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.695 -7.467 -6.883 1.00 0.00 C ATOM 904 CD2 TRP A 64 -7.853 -5.678 -6.202 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.389 -6.954 -7.950 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.098 -5.843 -7.597 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.497 -4.585 -5.578 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -8.943 -5.010 -8.330 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.272 -3.679 -6.332 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.520 -3.910 -7.695 1.00 0.00 C ATOM 0 H TRP A 64 -8.155 -9.204 -4.071 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.366 -8.830 -4.968 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.373 -6.963 -3.669 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.715 -6.553 -4.060 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.014 -8.304 -6.934 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.376 -7.353 -8.889 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.395 -4.442 -4.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.147 -5.213 -9.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -9.679 -2.799 -5.856 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.156 -3.237 -8.251 1.00 0.00 H new ATOM 921 N LYS A 65 -6.048 -10.023 -2.191 1.00 0.00 N ATOM 922 CA LYS A 65 -5.283 -10.738 -1.165 1.00 0.00 C ATOM 923 C LYS A 65 -3.979 -11.287 -1.774 1.00 0.00 C ATOM 924 O LYS A 65 -2.939 -11.325 -1.111 1.00 0.00 O ATOM 925 CB LYS A 65 -6.135 -11.822 -0.501 1.00 0.00 C ATOM 926 CG LYS A 65 -7.187 -11.120 0.366 1.00 0.00 C ATOM 927 CD LYS A 65 -7.851 -12.079 1.358 1.00 0.00 C ATOM 928 CE LYS A 65 -8.338 -11.268 2.562 1.00 0.00 C ATOM 929 NZ LYS A 65 -9.508 -10.409 2.258 1.00 0.00 N ATOM 0 H LYS A 65 -7.019 -10.323 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.004 -10.045 -0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.615 -12.447 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.513 -12.478 0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.718 -10.302 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.949 -10.679 -0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.687 -12.595 0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.143 -12.844 1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.598 -11.952 3.370 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.522 -10.643 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.703 -9.789 3.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.304 -9.828 1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.338 -11.007 2.071 1.00 0.00 H new ATOM 943 N SER A 66 -4.022 -11.638 -3.065 1.00 0.00 N ATOM 944 CA SER A 66 -2.863 -11.908 -3.901 1.00 0.00 C ATOM 945 C SER A 66 -1.794 -10.810 -3.799 1.00 0.00 C ATOM 946 O SER A 66 -0.628 -11.104 -3.551 1.00 0.00 O ATOM 947 CB SER A 66 -3.335 -12.067 -5.351 1.00 0.00 C ATOM 948 OG SER A 66 -4.501 -12.869 -5.378 1.00 0.00 O ATOM 0 H SER A 66 -4.903 -11.744 -3.568 1.00 0.00 H new ATOM 0 HA SER A 66 -2.392 -12.826 -3.550 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.542 -11.090 -5.788 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.550 -12.525 -5.953 1.00 0.00 H new ATOM 0 HG SER A 66 -5.275 -12.314 -5.609 1.00 0.00 H new ATOM 954 N TYR A 67 -2.170 -9.538 -3.990 1.00 0.00 N ATOM 955 CA TYR A 67 -1.222 -8.434 -3.889 1.00 0.00 C ATOM 956 C TYR A 67 -0.660 -8.344 -2.488 1.00 0.00 C ATOM 957 O TYR A 67 0.499 -7.983 -2.333 1.00 0.00 O ATOM 958 CB TYR A 67 -1.861 -7.075 -4.199 1.00 0.00 C ATOM 959 CG TYR A 67 -2.005 -6.736 -5.670 1.00 0.00 C ATOM 960 CD1 TYR A 67 -0.863 -6.561 -6.475 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.281 -6.508 -6.217 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.004 -6.203 -7.828 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.420 -6.128 -7.562 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.283 -5.986 -8.372 1.00 0.00 C ATOM 965 OH TYR A 67 -2.407 -5.657 -9.687 1.00 0.00 O ATOM 0 H TYR A 67 -3.124 -9.254 -4.215 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.444 -8.646 -4.622 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.849 -7.046 -3.740 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.265 -6.297 -3.722 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.121 -6.702 -6.054 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.159 -6.626 -5.599 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.128 -6.094 -8.451 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.402 -5.945 -7.973 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.346 -5.464 -9.889 1.00 0.00 H new ATOM 975 N ILE A 68 -1.458 -8.604 -1.458 1.00 0.00 N ATOM 976 CA ILE A 68 -0.964 -8.453 -0.110 1.00 0.00 C ATOM 977 C ILE A 68 0.112 -9.509 0.134 1.00 0.00 C ATOM 978 O ILE A 68 1.205 -9.211 0.616 1.00 0.00 O ATOM 979 CB ILE A 68 -2.149 -8.574 0.854 1.00 0.00 C ATOM 980 CG1 ILE A 68 -3.053 -7.334 0.894 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.658 -8.867 2.269 1.00 0.00 C ATOM 982 CD1 ILE A 68 -3.057 -6.443 -0.352 1.00 0.00 C ATOM 0 H ILE A 68 -2.427 -8.913 -1.534 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.506 -7.477 0.052 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.750 -9.398 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -4.075 -7.664 1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.756 -6.724 1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.512 -8.950 2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -1.100 -9.804 2.274 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -1.010 -8.057 2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.734 -5.603 -0.197 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -2.050 -6.068 -0.534 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.390 -7.023 -1.213 1.00 0.00 H new ATOM 994 N GLN A 69 -0.193 -10.743 -0.258 1.00 0.00 N ATOM 995 CA GLN A 69 0.770 -11.822 -0.304 1.00 0.00 C ATOM 996 C GLN A 69 1.996 -11.398 -1.126 1.00 0.00 C ATOM 997 O GLN A 69 3.120 -11.680 -0.724 1.00 0.00 O ATOM 998 CB GLN A 69 0.058 -13.070 -0.840 1.00 0.00 C ATOM 999 CG GLN A 69 -0.613 -13.913 0.261 1.00 0.00 C ATOM 1000 CD GLN A 69 -1.099 -13.143 1.494 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -0.471 -13.237 2.547 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -2.192 -12.390 1.400 1.00 0.00 N ATOM 0 H GLN A 69 -1.129 -11.018 -0.555 1.00 0.00 H new ATOM 0 HA GLN A 69 1.155 -12.064 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.697 -12.765 -1.565 1.00 0.00 H new ATOM 0 HB3 GLN A 69 0.779 -13.690 -1.373 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -1.465 -14.434 -0.176 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.094 -14.676 0.589 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.695 -12.329 0.515 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.527 -11.874 2.213 1.00 0.00 H new ATOM 1011 N LYS A 70 1.807 -10.678 -2.233 1.00 0.00 N ATOM 1012 CA LYS A 70 2.909 -10.150 -3.030 1.00 0.00 C ATOM 1013 C LYS A 70 3.757 -9.129 -2.259 1.00 0.00 C ATOM 1014 O LYS A 70 4.976 -9.256 -2.237 1.00 0.00 O ATOM 1015 CB LYS A 70 2.368 -9.575 -4.348 1.00 0.00 C ATOM 1016 CG LYS A 70 3.434 -9.524 -5.447 1.00 0.00 C ATOM 1017 CD LYS A 70 2.817 -8.952 -6.732 1.00 0.00 C ATOM 1018 CE LYS A 70 3.883 -8.823 -7.828 1.00 0.00 C ATOM 1019 NZ LYS A 70 3.486 -7.879 -8.887 1.00 0.00 N ATOM 0 H LYS A 70 0.884 -10.446 -2.600 1.00 0.00 H new ATOM 0 HA LYS A 70 3.584 -10.974 -3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.529 -10.182 -4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.984 -8.570 -4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.272 -8.906 -5.127 1.00 0.00 H new ATOM 0 HG3 LYS A 70 3.828 -10.523 -5.633 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.011 -9.600 -7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.377 -7.976 -6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.821 -8.492 -7.382 1.00 0.00 H new ATOM 0 HE3 LYS A 70 4.068 -9.803 -8.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.258 -7.787 -9.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 2.634 -8.233 -9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 3.285 -6.949 -8.466 1.00 0.00 H new ATOM 1033 N ASN A 71 3.148 -8.120 -1.628 1.00 0.00 N ATOM 1034 CA ASN A 71 3.835 -7.180 -0.752 1.00 0.00 C ATOM 1035 C ASN A 71 4.635 -7.918 0.311 1.00 0.00 C ATOM 1036 O ASN A 71 5.797 -7.597 0.536 1.00 0.00 O ATOM 1037 CB ASN A 71 2.823 -6.236 -0.090 1.00 0.00 C ATOM 1038 CG ASN A 71 2.345 -5.117 -1.007 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.596 -3.942 -0.765 1.00 0.00 O ATOM 1040 ND2 ASN A 71 1.652 -5.456 -2.083 1.00 0.00 N ATOM 0 H ASN A 71 2.149 -7.935 -1.716 1.00 0.00 H new ATOM 0 HA ASN A 71 4.526 -6.592 -1.356 1.00 0.00 H new ATOM 0 HB2 ASN A 71 1.962 -6.815 0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.275 -5.798 0.800 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.319 -4.735 -2.723 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.451 -6.438 -2.272 1.00 0.00 H new ATOM 1047 N ARG A 72 4.038 -8.928 0.947 1.00 0.00 N ATOM 1048 CA ARG A 72 4.777 -9.801 1.829 1.00 0.00 C ATOM 1049 C ARG A 72 5.980 -10.384 1.085 1.00 0.00 C ATOM 1050 O ARG A 72 7.112 -10.212 1.529 1.00 0.00 O ATOM 1051 CB ARG A 72 3.830 -10.885 2.354 1.00 0.00 C ATOM 1052 CG ARG A 72 3.215 -10.454 3.686 1.00 0.00 C ATOM 1053 CD ARG A 72 2.097 -11.404 4.117 1.00 0.00 C ATOM 1054 NE ARG A 72 1.368 -10.841 5.266 1.00 0.00 N ATOM 1055 CZ ARG A 72 0.033 -10.840 5.407 1.00 0.00 C ATOM 1056 NH1 ARG A 72 -0.730 -11.608 4.631 1.00 0.00 N ATOM 1057 NH2 ARG A 72 -0.547 -10.055 6.317 1.00 0.00 N ATOM 0 H ARG A 72 3.047 -9.152 0.861 1.00 0.00 H new ATOM 0 HA ARG A 72 5.167 -9.251 2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.041 -11.072 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.374 -11.821 2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.988 -10.427 4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.820 -9.442 3.596 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.410 -11.570 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.516 -12.374 4.383 1.00 0.00 H new ATOM 0 HE ARG A 72 1.920 -10.419 6.013 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.301 -12.203 3.923 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.744 -11.601 4.745 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.024 -9.452 6.909 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -1.562 -10.058 6.420 1.00 0.00 H new ATOM 1071 N ASP A 73 5.746 -11.059 -0.047 1.00 0.00 N ATOM 1072 CA ASP A 73 6.785 -11.777 -0.775 1.00 0.00 C ATOM 1073 C ASP A 73 7.973 -10.889 -1.099 1.00 0.00 C ATOM 1074 O ASP A 73 9.132 -11.253 -0.877 1.00 0.00 O ATOM 1075 CB ASP A 73 6.228 -12.381 -2.063 1.00 0.00 C ATOM 1076 CG ASP A 73 6.944 -13.697 -2.317 1.00 0.00 C ATOM 1077 OD1 ASP A 73 6.594 -14.667 -1.605 1.00 0.00 O ATOM 1078 OD2 ASP A 73 7.901 -13.687 -3.117 1.00 0.00 O ATOM 0 H ASP A 73 4.825 -11.119 -0.481 1.00 0.00 H new ATOM 0 HA ASP A 73 7.131 -12.578 -0.121 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.154 -12.543 -1.973 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.379 -11.698 -2.899 1.00 0.00 H new ATOM 1083 N PHE A 74 7.654 -9.699 -1.602 1.00 0.00 N ATOM 1084 CA PHE A 74 8.607 -8.672 -1.966 1.00 0.00 C ATOM 1085 C PHE A 74 9.707 -8.590 -0.912 1.00 0.00 C ATOM 1086 O PHE A 74 10.881 -8.722 -1.255 1.00 0.00 O ATOM 1087 CB PHE A 74 7.874 -7.338 -2.163 1.00 0.00 C ATOM 1088 CG PHE A 74 7.613 -6.967 -3.610 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.158 -7.935 -4.525 1.00 0.00 C ATOM 1090 CD2 PHE A 74 7.937 -5.676 -4.068 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.110 -7.637 -5.898 1.00 0.00 C ATOM 1092 CE2 PHE A 74 7.829 -5.363 -5.432 1.00 0.00 C ATOM 1093 CZ PHE A 74 7.414 -6.342 -6.350 1.00 0.00 C ATOM 0 H PHE A 74 6.687 -9.420 -1.771 1.00 0.00 H new ATOM 0 HA PHE A 74 9.089 -8.920 -2.912 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.921 -7.381 -1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.460 -6.545 -1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.846 -8.907 -4.172 1.00 0.00 H new ATOM 0 HD2 PHE A 74 8.270 -4.924 -3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 74 6.839 -8.405 -6.607 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.066 -4.367 -5.777 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.329 -6.100 -7.399 1.00 0.00 H new ATOM 1103 N PHE A 75 9.323 -8.492 0.361 1.00 0.00 N ATOM 1104 CA PHE A 75 10.255 -8.299 1.464 1.00 0.00 C ATOM 1105 C PHE A 75 10.432 -9.550 2.330 1.00 0.00 C ATOM 1106 O PHE A 75 10.962 -9.463 3.434 1.00 0.00 O ATOM 1107 CB PHE A 75 9.765 -7.101 2.280 1.00 0.00 C ATOM 1108 CG PHE A 75 9.398 -5.904 1.420 1.00 0.00 C ATOM 1109 CD1 PHE A 75 10.382 -5.271 0.639 1.00 0.00 C ATOM 1110 CD2 PHE A 75 8.045 -5.574 1.235 1.00 0.00 C ATOM 1111 CE1 PHE A 75 10.007 -4.351 -0.356 1.00 0.00 C ATOM 1112 CE2 PHE A 75 7.667 -4.650 0.248 1.00 0.00 C ATOM 1113 CZ PHE A 75 8.647 -4.065 -0.571 1.00 0.00 C ATOM 0 H PHE A 75 8.348 -8.545 0.654 1.00 0.00 H new ATOM 0 HA PHE A 75 11.249 -8.103 1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.896 -7.399 2.866 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.541 -6.809 2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 75 11.426 -5.492 0.804 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.291 -6.034 1.856 1.00 0.00 H new ATOM 0 HE1 PHE A 75 10.763 -3.864 -0.955 1.00 0.00 H new ATOM 0 HE2 PHE A 75 6.627 -4.390 0.119 1.00 0.00 H new ATOM 0 HZ PHE A 75 8.356 -3.395 -1.366 1.00 0.00 H new ATOM 1123 N LYS A 76 10.001 -10.715 1.841 1.00 0.00 N ATOM 1124 CA LYS A 76 10.022 -11.948 2.622 1.00 0.00 C ATOM 1125 C LYS A 76 11.403 -12.596 2.611 1.00 0.00 C ATOM 1126 O LYS A 76 11.766 -13.296 3.554 1.00 0.00 O ATOM 1127 CB LYS A 76 8.993 -12.931 2.049 1.00 0.00 C ATOM 1128 CG LYS A 76 8.657 -14.073 3.019 1.00 0.00 C ATOM 1129 CD LYS A 76 7.136 -14.260 3.188 1.00 0.00 C ATOM 1130 CE LYS A 76 6.338 -14.506 1.894 1.00 0.00 C ATOM 1131 NZ LYS A 76 7.098 -15.226 0.851 1.00 0.00 N ATOM 0 H LYS A 76 9.630 -10.827 0.898 1.00 0.00 H new ATOM 0 HA LYS A 76 9.774 -11.699 3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 76 8.080 -12.390 1.801 1.00 0.00 H new ATOM 0 HB3 LYS A 76 9.377 -13.351 1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 76 9.098 -15.000 2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 76 9.107 -13.868 3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 76 6.966 -15.100 3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.733 -13.373 3.677 1.00 0.00 H new ATOM 0 HE2 LYS A 76 5.441 -15.076 2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.009 -13.547 1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.573 -15.193 -0.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 8.027 -14.776 0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 7.229 -16.217 1.139 1.00 0.00 H new ATOM 1145 N LYS A 77 12.112 -12.449 1.494 1.00 0.00 N ATOM 1146 CA LYS A 77 13.303 -13.148 1.130 1.00 0.00 C ATOM 1147 C LYS A 77 14.150 -12.181 0.308 1.00 0.00 C ATOM 1148 O LYS A 77 13.538 -11.206 -0.193 1.00 0.00 O ATOM 1149 CB LYS A 77 12.876 -14.365 0.303 1.00 0.00 C ATOM 1150 CG LYS A 77 12.542 -14.151 -1.187 1.00 0.00 C ATOM 1151 CD LYS A 77 11.188 -13.499 -1.513 1.00 0.00 C ATOM 1152 CE LYS A 77 11.298 -12.425 -2.609 1.00 0.00 C ATOM 1153 NZ LYS A 77 11.729 -11.122 -2.061 1.00 0.00 N ATOM 1154 OXT LYS A 77 15.348 -12.467 0.117 1.00 0.00 O ATOM 0 H LYS A 77 11.831 -11.781 0.776 1.00 0.00 H new ATOM 0 HA LYS A 77 13.883 -13.490 1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 77 13.674 -15.105 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 77 12.000 -14.802 0.781 1.00 0.00 H new ATOM 0 HG2 LYS A 77 13.328 -13.536 -1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 77 12.580 -15.120 -1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.486 -14.269 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.778 -13.049 -0.609 1.00 0.00 H new ATOM 0 HE2 LYS A 77 12.008 -12.752 -3.368 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.333 -12.310 -3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 12.279 -10.608 -2.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 10.893 -10.562 -1.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 12.319 -11.278 -1.219 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.245 4.502 -4.642 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -1.915 5.568 -2.974 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.564 5.702 -2.497 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.009 5.783 -5.078 1.00 0.00 S HETATM 1173 S2 F3S A 78 1.453 6.059 -4.499 1.00 0.00 S HETATM 1174 S3 F3S A 78 -0.573 3.927 -2.504 1.00 0.00 S HETATM 1175 S4 F3S A 78 -0.737 7.491 -2.383 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.382 3.678 6.916 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.774 1.817 7.473 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.353 4.115 8.401 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 0.966 3.657 5.957 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.175 2.730 7.429 1.00 0.00 S HETATM 1181 S2 SF4 A 79 1.959 5.339 6.859 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.521 2.168 5.448 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.979 2.752 8.945 1.00 0.00 S