USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 427 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 49 THR OG1 : rot 88:sc= 0.936 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 1.03 USER MOD Set 2.1: A 3 TYR OH : rot 165:sc= 0.00625 USER MOD Set 2.2: A 45 TYR OH : rot -142:sc= 1.67 USER MOD Set 3.1: A 14 TYR OH : rot -120:sc= 0.278 USER MOD Set 3.2: A 16 THR OG1 : rot -118:sc= 1.56 USER MOD Single : A 1 MET CE :methyl -151:sc= -0.143 (180deg=-0.772) USER MOD Single : A 1 MET N :NH3+ 166:sc= -3.18! (180deg=-3.86!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -8.14! C(o=-8.1!,f=-13!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 11 ASN : amide:sc= -0.244 X(o=-0.24,f=-0.015) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -140:sc= -0.0579 (180deg=-1.54!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.014) USER MOD Single : A 32 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.57) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0778) USER MOD Single : A 40 GLN : amide:sc= -0.559 K(o=-0.56,f=-2) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -118:sc= 0.0638 (180deg=-0.0732) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.72 USER MOD Single : A 55 GLN : amide:sc= -0.0739 X(o=-0.074,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.780 2.279 4.260 1.00 0.00 N ATOM 2 CA MET A 1 12.169 3.570 3.637 1.00 0.00 C ATOM 3 C MET A 1 11.012 4.157 2.832 1.00 0.00 C ATOM 4 O MET A 1 9.861 3.763 3.010 1.00 0.00 O ATOM 5 CB MET A 1 13.381 3.326 2.732 1.00 0.00 C ATOM 6 CG MET A 1 14.592 4.171 3.098 1.00 0.00 C ATOM 7 SD MET A 1 15.163 5.198 1.734 1.00 0.00 S ATOM 8 CE MET A 1 15.454 3.955 0.477 1.00 0.00 C ATOM 0 H1 MET A 1 12.631 1.786 4.597 1.00 0.00 H new ATOM 0 H2 MET A 1 11.143 2.459 5.062 1.00 0.00 H new ATOM 0 H3 MET A 1 11.293 1.687 3.557 1.00 0.00 H new ATOM 0 HA MET A 1 12.424 4.288 4.416 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.655 2.272 2.781 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.101 3.534 1.699 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.342 4.808 3.947 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.403 3.517 3.418 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.245 4.293 -0.193 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.755 3.021 0.952 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.540 3.794 -0.094 1.00 0.00 H new ATOM 20 N TYR A 2 11.324 5.097 1.947 1.00 0.00 N ATOM 21 CA TYR A 2 10.307 5.726 1.121 1.00 0.00 C ATOM 22 C TYR A 2 9.887 4.791 0.003 1.00 0.00 C ATOM 23 O TYR A 2 10.435 4.828 -1.099 1.00 0.00 O ATOM 24 CB TYR A 2 10.814 7.043 0.551 1.00 0.00 C ATOM 25 CG TYR A 2 10.480 8.238 1.413 1.00 0.00 C ATOM 26 CD1 TYR A 2 9.226 8.355 2.000 1.00 0.00 C ATOM 27 CD2 TYR A 2 11.412 9.235 1.654 1.00 0.00 C ATOM 28 CE1 TYR A 2 8.910 9.435 2.799 1.00 0.00 C ATOM 29 CE2 TYR A 2 11.106 10.321 2.452 1.00 0.00 C ATOM 30 CZ TYR A 2 9.853 10.415 3.023 1.00 0.00 C ATOM 31 OH TYR A 2 9.542 11.490 3.822 1.00 0.00 O ATOM 0 H TYR A 2 12.272 5.438 1.785 1.00 0.00 H new ATOM 0 HA TYR A 2 9.439 5.937 1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 2 11.895 6.984 0.427 1.00 0.00 H new ATOM 0 HB3 TYR A 2 10.387 7.189 -0.441 1.00 0.00 H new ATOM 0 HD1 TYR A 2 8.486 7.588 1.828 1.00 0.00 H new ATOM 0 HD2 TYR A 2 12.394 9.162 1.211 1.00 0.00 H new ATOM 0 HE1 TYR A 2 7.930 9.512 3.246 1.00 0.00 H new ATOM 0 HE2 TYR A 2 11.843 11.091 2.628 1.00 0.00 H new ATOM 0 HH TYR A 2 10.315 12.089 3.880 1.00 0.00 H new ATOM 41 N TYR A 3 8.915 3.944 0.303 1.00 0.00 N ATOM 42 CA TYR A 3 8.414 2.978 -0.659 1.00 0.00 C ATOM 43 C TYR A 3 7.092 3.453 -1.246 1.00 0.00 C ATOM 44 O TYR A 3 6.345 4.189 -0.597 1.00 0.00 O ATOM 45 CB TYR A 3 8.256 1.615 0.010 1.00 0.00 C ATOM 46 CG TYR A 3 9.566 0.880 0.234 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.791 1.516 0.062 1.00 0.00 C ATOM 48 CD2 TYR A 3 9.574 -0.452 0.627 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.983 0.847 0.272 1.00 0.00 C ATOM 50 CE2 TYR A 3 10.761 -1.128 0.841 1.00 0.00 C ATOM 51 CZ TYR A 3 11.961 -0.474 0.662 1.00 0.00 C ATOM 52 OH TYR A 3 13.144 -1.143 0.874 1.00 0.00 O ATOM 0 H TYR A 3 8.455 3.907 1.213 1.00 0.00 H new ATOM 0 HA TYR A 3 9.130 2.882 -1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.758 1.749 0.970 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.603 0.994 -0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.812 2.552 -0.241 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.636 -0.969 0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.925 1.357 0.131 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.748 -2.164 1.147 1.00 0.00 H new ATOM 0 HH TYR A 3 12.968 -1.971 1.367 1.00 0.00 H new ATOM 62 N LEU A 4 6.809 3.044 -2.477 1.00 0.00 N ATOM 63 CA LEU A 4 5.578 3.451 -3.143 1.00 0.00 C ATOM 64 C LEU A 4 4.592 2.303 -3.200 1.00 0.00 C ATOM 65 O LEU A 4 4.941 1.197 -3.611 1.00 0.00 O ATOM 66 CB LEU A 4 5.877 3.959 -4.558 1.00 0.00 C ATOM 67 CG LEU A 4 6.121 5.462 -4.671 1.00 0.00 C ATOM 68 CD1 LEU A 4 7.157 5.900 -3.652 1.00 0.00 C ATOM 69 CD2 LEU A 4 6.563 5.827 -6.080 1.00 0.00 C ATOM 0 H LEU A 4 7.411 2.435 -3.031 1.00 0.00 H new ATOM 0 HA LEU A 4 5.132 4.261 -2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.755 3.435 -4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.042 3.693 -5.206 1.00 0.00 H new ATOM 0 HG LEU A 4 5.188 5.985 -4.463 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.324 6.973 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.800 5.670 -2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.093 5.371 -3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.732 6.902 -6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.487 5.300 -6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.787 5.541 -6.790 1.00 0.00 H new ATOM 81 N VAL A 5 3.357 2.564 -2.791 1.00 0.00 N ATOM 82 CA VAL A 5 2.347 1.513 -2.817 1.00 0.00 C ATOM 83 C VAL A 5 1.149 1.884 -3.680 1.00 0.00 C ATOM 84 O VAL A 5 0.711 3.033 -3.694 1.00 0.00 O ATOM 85 CB VAL A 5 1.849 1.116 -1.412 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.796 2.063 -0.890 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.282 -0.278 -1.463 1.00 0.00 C ATOM 0 H VAL A 5 3.036 3.468 -2.446 1.00 0.00 H new ATOM 0 HA VAL A 5 2.854 0.654 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 5 2.701 1.162 -0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.477 1.742 0.102 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.210 3.070 -0.830 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.060 2.062 -1.564 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.929 -0.563 -0.472 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.451 -0.307 -2.167 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.056 -0.974 -1.787 1.00 0.00 H new ATOM 97 N VAL A 6 0.622 0.889 -4.389 1.00 0.00 N ATOM 98 CA VAL A 6 -0.531 1.072 -5.253 1.00 0.00 C ATOM 99 C VAL A 6 -1.542 -0.063 -5.073 1.00 0.00 C ATOM 100 O VAL A 6 -1.266 -1.217 -5.394 1.00 0.00 O ATOM 101 CB VAL A 6 -0.093 1.132 -6.731 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.986 2.184 -6.928 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.414 -0.225 -7.184 1.00 0.00 C ATOM 0 H VAL A 6 0.985 -0.064 -4.378 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.005 2.013 -4.974 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.958 1.406 -7.334 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.281 2.210 -7.977 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.600 3.160 -6.635 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.852 1.937 -6.314 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.720 -0.169 -8.229 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.267 -0.518 -6.571 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.380 -0.964 -7.078 1.00 0.00 H new ATOM 113 N ASN A 7 -2.716 0.279 -4.564 1.00 0.00 N ATOM 114 CA ASN A 7 -3.771 -0.702 -4.346 1.00 0.00 C ATOM 115 C ASN A 7 -4.551 -0.955 -5.632 1.00 0.00 C ATOM 116 O ASN A 7 -5.012 -0.017 -6.281 1.00 0.00 O ATOM 117 CB ASN A 7 -4.727 -0.225 -3.240 1.00 0.00 C ATOM 118 CG ASN A 7 -6.095 -0.897 -3.293 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.402 -1.785 -2.499 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.930 -0.470 -4.233 1.00 0.00 N ATOM 0 H ASN A 7 -2.963 1.231 -4.293 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.304 -1.636 -4.034 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.272 -0.418 -2.268 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.857 0.854 -3.322 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.860 -0.881 -4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.641 0.269 -4.874 1.00 0.00 H new ATOM 127 N LYS A 8 -4.710 -2.226 -5.990 1.00 0.00 N ATOM 128 CA LYS A 8 -5.458 -2.575 -7.195 1.00 0.00 C ATOM 129 C LYS A 8 -6.394 -3.755 -6.932 1.00 0.00 C ATOM 130 O LYS A 8 -5.949 -4.872 -6.681 1.00 0.00 O ATOM 131 CB LYS A 8 -4.487 -2.904 -8.339 1.00 0.00 C ATOM 132 CG LYS A 8 -5.136 -3.554 -9.555 1.00 0.00 C ATOM 133 CD LYS A 8 -4.099 -4.167 -10.480 1.00 0.00 C ATOM 134 CE LYS A 8 -4.745 -5.040 -11.544 1.00 0.00 C ATOM 135 NZ LYS A 8 -3.762 -5.485 -12.560 1.00 0.00 N ATOM 0 H LYS A 8 -4.337 -3.022 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.068 -1.719 -7.484 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.994 -1.985 -8.655 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.711 -3.568 -7.959 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.834 -4.325 -9.228 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.716 -2.810 -10.100 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.524 -3.375 -10.959 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.397 -4.763 -9.897 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.201 -5.911 -11.073 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.547 -4.486 -12.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.239 -6.078 -13.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.346 -4.654 -13.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.010 -6.035 -12.098 1.00 0.00 H new ATOM 149 N GLY A 9 -7.687 -3.501 -7.008 1.00 0.00 N ATOM 150 CA GLY A 9 -8.673 -4.546 -6.794 1.00 0.00 C ATOM 151 C GLY A 9 -9.627 -4.689 -7.956 1.00 0.00 C ATOM 152 O GLY A 9 -9.208 -4.937 -9.086 1.00 0.00 O ATOM 0 H GLY A 9 -8.079 -2.583 -7.216 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.162 -5.495 -6.629 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.239 -4.327 -5.889 1.00 0.00 H new ATOM 156 N GLN A 10 -10.918 -4.527 -7.681 1.00 0.00 N ATOM 157 CA GLN A 10 -11.936 -4.639 -8.718 1.00 0.00 C ATOM 158 C GLN A 10 -12.707 -3.328 -8.884 1.00 0.00 C ATOM 159 O GLN A 10 -13.181 -3.009 -9.972 1.00 0.00 O ATOM 160 CB GLN A 10 -12.908 -5.774 -8.387 1.00 0.00 C ATOM 161 CG GLN A 10 -12.537 -7.098 -9.029 1.00 0.00 C ATOM 162 CD GLN A 10 -11.889 -8.053 -8.047 1.00 0.00 C ATOM 163 OE1 GLN A 10 -10.767 -7.824 -7.579 1.00 0.00 O ATOM 164 NE2 GLN A 10 -12.585 -9.136 -7.722 1.00 0.00 N ATOM 0 H GLN A 10 -11.282 -4.318 -6.751 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.430 -4.860 -9.658 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.948 -5.903 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.909 -5.490 -8.712 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.432 -7.561 -9.445 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.855 -6.918 -9.860 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.507 -9.290 -8.129 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -12.197 -9.813 -7.065 1.00 0.00 H new ATOM 173 N ASN A 11 -12.826 -2.578 -7.790 1.00 0.00 N ATOM 174 CA ASN A 11 -13.548 -1.306 -7.820 1.00 0.00 C ATOM 175 C ASN A 11 -12.942 -0.315 -6.826 1.00 0.00 C ATOM 176 O ASN A 11 -13.670 0.370 -6.104 1.00 0.00 O ATOM 177 CB ASN A 11 -15.016 -1.542 -7.489 1.00 0.00 C ATOM 178 CG ASN A 11 -15.917 -0.463 -8.058 1.00 0.00 C ATOM 179 OD1 ASN A 11 -16.688 0.163 -7.331 1.00 0.00 O ATOM 180 ND2 ASN A 11 -15.823 -0.240 -9.364 1.00 0.00 N ATOM 0 H ASN A 11 -12.436 -2.825 -6.880 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.465 -0.882 -8.821 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.323 -2.512 -7.881 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.140 -1.582 -6.407 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -16.404 0.474 -9.803 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.170 -0.783 -9.928 1.00 0.00 H new ATOM 187 N ALA A 12 -11.617 -0.234 -6.791 1.00 0.00 N ATOM 188 CA ALA A 12 -10.942 0.683 -5.882 1.00 0.00 C ATOM 189 C ALA A 12 -9.441 0.738 -6.151 1.00 0.00 C ATOM 190 O ALA A 12 -8.754 -0.282 -6.113 1.00 0.00 O ATOM 191 CB ALA A 12 -11.204 0.278 -4.439 1.00 0.00 C ATOM 0 H ALA A 12 -10.993 -0.788 -7.377 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.346 1.681 -6.054 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.695 0.970 -3.769 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.276 0.305 -4.242 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.829 -0.732 -4.271 1.00 0.00 H new ATOM 197 N PHE A 13 -8.938 1.941 -6.412 1.00 0.00 N ATOM 198 CA PHE A 13 -7.516 2.141 -6.675 1.00 0.00 C ATOM 199 C PHE A 13 -6.955 3.255 -5.794 1.00 0.00 C ATOM 200 O PHE A 13 -7.345 4.416 -5.916 1.00 0.00 O ATOM 201 CB PHE A 13 -7.294 2.484 -8.151 1.00 0.00 C ATOM 202 CG PHE A 13 -7.965 1.529 -9.100 1.00 0.00 C ATOM 203 CD1 PHE A 13 -7.827 0.160 -8.932 1.00 0.00 C ATOM 204 CD2 PHE A 13 -8.722 1.997 -10.152 1.00 0.00 C ATOM 205 CE1 PHE A 13 -8.437 -0.724 -9.800 1.00 0.00 C ATOM 206 CE2 PHE A 13 -9.339 1.119 -11.026 1.00 0.00 C ATOM 207 CZ PHE A 13 -9.192 -0.243 -10.847 1.00 0.00 C ATOM 0 H PHE A 13 -9.496 2.794 -6.447 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.992 1.214 -6.440 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.664 3.491 -8.341 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.223 2.494 -8.356 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.235 -0.220 -8.112 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.835 3.061 -10.296 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.323 -1.789 -9.659 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.933 1.497 -11.845 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.670 -0.931 -11.529 1.00 0.00 H new ATOM 217 N TYR A 14 -6.032 2.886 -4.904 1.00 0.00 N ATOM 218 CA TYR A 14 -5.410 3.842 -4.000 1.00 0.00 C ATOM 219 C TYR A 14 -3.912 3.558 -3.897 1.00 0.00 C ATOM 220 O TYR A 14 -3.513 2.427 -3.641 1.00 0.00 O ATOM 221 CB TYR A 14 -6.077 3.763 -2.620 1.00 0.00 C ATOM 222 CG TYR A 14 -5.157 4.105 -1.469 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.223 3.187 -1.009 1.00 0.00 C ATOM 224 CD2 TYR A 14 -5.214 5.350 -0.857 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.375 3.499 0.029 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.368 5.667 0.186 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.450 4.739 0.627 1.00 0.00 C ATOM 228 OH TYR A 14 -2.605 5.051 1.666 1.00 0.00 O ATOM 0 H TYR A 14 -5.701 1.928 -4.794 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.543 4.851 -4.390 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.931 4.440 -2.602 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.466 2.755 -2.473 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.161 2.214 -1.473 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.931 6.081 -1.202 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.653 2.774 0.374 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.425 6.638 0.655 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.132 5.261 2.465 1.00 0.00 H new ATOM 238 N GLU A 15 -3.084 4.575 -4.096 1.00 0.00 N ATOM 239 CA GLU A 15 -1.641 4.389 -4.021 1.00 0.00 C ATOM 240 C GLU A 15 -0.972 5.528 -3.273 1.00 0.00 C ATOM 241 O GLU A 15 -1.131 6.698 -3.618 1.00 0.00 O ATOM 242 CB GLU A 15 -1.044 4.260 -5.421 1.00 0.00 C ATOM 243 CG GLU A 15 -2.031 3.741 -6.450 1.00 0.00 C ATOM 244 CD GLU A 15 -2.836 4.851 -7.099 1.00 0.00 C ATOM 245 OE1 GLU A 15 -2.240 5.648 -7.851 1.00 0.00 O ATOM 246 OE2 GLU A 15 -4.057 4.920 -6.849 1.00 0.00 O ATOM 0 H GLU A 15 -3.382 5.527 -4.308 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.456 3.467 -3.469 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.674 5.234 -5.742 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.185 3.590 -5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.491 3.191 -7.221 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.711 3.036 -5.972 1.00 0.00 H new ATOM 253 N THR A 16 -0.224 5.165 -2.245 1.00 0.00 N ATOM 254 CA THR A 16 0.480 6.135 -1.433 1.00 0.00 C ATOM 255 C THR A 16 1.884 5.654 -1.091 1.00 0.00 C ATOM 256 O THR A 16 2.150 4.458 -1.000 1.00 0.00 O ATOM 257 CB THR A 16 -0.300 6.418 -0.152 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.387 5.255 0.650 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.706 6.907 -0.414 1.00 0.00 C ATOM 0 H THR A 16 -0.090 4.197 -1.954 1.00 0.00 H new ATOM 0 HA THR A 16 0.567 7.055 -2.011 1.00 0.00 H new ATOM 0 HB THR A 16 0.253 7.205 0.361 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.327 4.998 0.752 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.210 7.091 0.535 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.668 7.832 -0.990 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.255 6.152 -0.976 1.00 0.00 H new ATOM 267 N LEU A 17 2.762 6.616 -0.904 1.00 0.00 N ATOM 268 CA LEU A 17 4.155 6.365 -0.561 1.00 0.00 C ATOM 269 C LEU A 17 4.540 7.120 0.713 1.00 0.00 C ATOM 270 O LEU A 17 4.341 8.331 0.811 1.00 0.00 O ATOM 271 CB LEU A 17 5.075 6.775 -1.717 1.00 0.00 C ATOM 272 CG LEU A 17 4.604 7.952 -2.583 1.00 0.00 C ATOM 273 CD1 LEU A 17 3.360 7.581 -3.376 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.356 9.189 -1.733 1.00 0.00 C ATOM 0 H LEU A 17 2.531 7.606 -0.985 1.00 0.00 H new ATOM 0 HA LEU A 17 4.275 5.297 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.052 7.025 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.215 5.910 -2.365 1.00 0.00 H new ATOM 0 HG LEU A 17 5.399 8.185 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.047 8.432 -3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.582 6.735 -4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.558 7.310 -2.689 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.023 10.008 -2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.588 8.972 -0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.279 9.474 -1.228 1.00 0.00 H new ATOM 286 N THR A 18 5.076 6.401 1.697 1.00 0.00 N ATOM 287 CA THR A 18 5.465 7.020 2.966 1.00 0.00 C ATOM 288 C THR A 18 6.804 6.487 3.478 1.00 0.00 C ATOM 289 O THR A 18 7.185 5.351 3.194 1.00 0.00 O ATOM 290 CB THR A 18 4.378 6.801 4.023 1.00 0.00 C ATOM 291 OG1 THR A 18 4.517 7.732 5.082 1.00 0.00 O ATOM 292 CG2 THR A 18 4.386 5.412 4.630 1.00 0.00 C ATOM 0 H THR A 18 5.251 5.397 1.643 1.00 0.00 H new ATOM 0 HA THR A 18 5.581 8.088 2.781 1.00 0.00 H new ATOM 0 HB THR A 18 3.436 6.936 3.492 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.814 7.579 5.747 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.589 5.333 5.369 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.228 4.671 3.846 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.347 5.231 5.112 1.00 0.00 H new ATOM 300 N LYS A 19 7.502 7.319 4.251 1.00 0.00 N ATOM 301 CA LYS A 19 8.786 6.935 4.827 1.00 0.00 C ATOM 302 C LYS A 19 8.579 5.853 5.879 1.00 0.00 C ATOM 303 O LYS A 19 7.842 6.049 6.846 1.00 0.00 O ATOM 304 CB LYS A 19 9.478 8.149 5.456 1.00 0.00 C ATOM 305 CG LYS A 19 10.907 8.338 4.985 1.00 0.00 C ATOM 306 CD LYS A 19 11.828 7.262 5.532 1.00 0.00 C ATOM 307 CE LYS A 19 13.204 7.808 5.858 1.00 0.00 C ATOM 308 NZ LYS A 19 13.765 7.204 7.099 1.00 0.00 N ATOM 0 H LYS A 19 7.198 8.263 4.491 1.00 0.00 H new ATOM 0 HA LYS A 19 9.422 6.546 4.032 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.905 9.046 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.472 8.040 6.541 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.936 8.322 3.896 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.266 9.318 5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.387 6.829 6.430 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.920 6.458 4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.878 7.614 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.146 8.890 5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.253 7.937 7.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.994 6.798 7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.440 6.454 6.846 1.00 0.00 H new ATOM 322 N ALA A 20 9.209 4.705 5.677 1.00 0.00 N ATOM 323 CA ALA A 20 9.066 3.588 6.602 1.00 0.00 C ATOM 324 C ALA A 20 10.398 3.160 7.209 1.00 0.00 C ATOM 325 O ALA A 20 10.494 2.106 7.835 1.00 0.00 O ATOM 326 CB ALA A 20 8.414 2.429 5.889 1.00 0.00 C ATOM 0 H ALA A 20 9.823 4.522 4.883 1.00 0.00 H new ATOM 0 HA ALA A 20 8.437 3.917 7.429 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.306 1.592 6.579 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.431 2.731 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.034 2.126 5.045 1.00 0.00 H new ATOM 332 N VAL A 21 11.416 3.982 7.028 1.00 0.00 N ATOM 333 CA VAL A 21 12.742 3.695 7.571 1.00 0.00 C ATOM 334 C VAL A 21 13.398 2.484 6.906 1.00 0.00 C ATOM 335 O VAL A 21 14.393 2.625 6.196 1.00 0.00 O ATOM 336 CB VAL A 21 12.684 3.454 9.092 1.00 0.00 C ATOM 337 CG1 VAL A 21 14.087 3.367 9.675 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.881 4.549 9.777 1.00 0.00 C ATOM 0 H VAL A 21 11.355 4.858 6.508 1.00 0.00 H new ATOM 0 HA VAL A 21 13.347 4.577 7.359 1.00 0.00 H new ATOM 0 HB VAL A 21 12.183 2.503 9.270 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.024 3.197 10.750 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.625 2.542 9.208 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.618 4.300 9.486 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.851 4.361 10.850 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.350 5.515 9.590 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.865 4.557 9.382 1.00 0.00 H new ATOM 348 N ASP A 22 12.857 1.290 7.153 1.00 0.00 N ATOM 349 CA ASP A 22 13.418 0.070 6.589 1.00 0.00 C ATOM 350 C ASP A 22 12.422 -0.638 5.672 1.00 0.00 C ATOM 351 O ASP A 22 11.456 -0.039 5.201 1.00 0.00 O ATOM 352 CB ASP A 22 13.858 -0.868 7.717 1.00 0.00 C ATOM 353 CG ASP A 22 15.197 -1.522 7.434 1.00 0.00 C ATOM 354 OD1 ASP A 22 16.223 -0.810 7.460 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.219 -2.746 7.189 1.00 0.00 O ATOM 0 H ASP A 22 12.034 1.146 7.738 1.00 0.00 H new ATOM 0 HA ASP A 22 14.283 0.345 5.985 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.920 -0.307 8.649 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.102 -1.640 7.860 1.00 0.00 H new ATOM 360 N ALA A 23 12.680 -1.916 5.418 1.00 0.00 N ATOM 361 CA ALA A 23 11.826 -2.721 4.549 1.00 0.00 C ATOM 362 C ALA A 23 10.647 -3.316 5.311 1.00 0.00 C ATOM 363 O ALA A 23 9.506 -2.897 5.125 1.00 0.00 O ATOM 364 CB ALA A 23 12.640 -3.825 3.891 1.00 0.00 C ATOM 0 H ALA A 23 13.478 -2.420 5.804 1.00 0.00 H new ATOM 0 HA ALA A 23 11.423 -2.064 3.778 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.993 -4.419 3.245 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.439 -3.383 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.072 -4.466 4.660 1.00 0.00 H new ATOM 370 N GLU A 24 10.925 -4.296 6.171 1.00 0.00 N ATOM 371 CA GLU A 24 9.874 -4.939 6.955 1.00 0.00 C ATOM 372 C GLU A 24 9.107 -3.911 7.775 1.00 0.00 C ATOM 373 O GLU A 24 7.954 -4.124 8.146 1.00 0.00 O ATOM 374 CB GLU A 24 10.453 -6.009 7.873 1.00 0.00 C ATOM 375 CG GLU A 24 11.445 -6.934 7.186 1.00 0.00 C ATOM 376 CD GLU A 24 12.756 -7.051 7.939 1.00 0.00 C ATOM 377 OE1 GLU A 24 12.766 -7.676 9.020 1.00 0.00 O ATOM 378 OE2 GLU A 24 13.772 -6.518 7.446 1.00 0.00 O ATOM 0 H GLU A 24 11.863 -4.659 6.341 1.00 0.00 H new ATOM 0 HA GLU A 24 9.186 -5.417 6.257 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.946 -5.524 8.716 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.637 -6.605 8.281 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.001 -7.924 7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.641 -6.566 6.179 1.00 0.00 H new ATOM 385 N THR A 25 9.750 -2.778 8.013 1.00 0.00 N ATOM 386 CA THR A 25 9.137 -1.682 8.738 1.00 0.00 C ATOM 387 C THR A 25 8.119 -1.048 7.820 1.00 0.00 C ATOM 388 O THR A 25 7.021 -0.688 8.232 1.00 0.00 O ATOM 389 CB THR A 25 10.187 -0.658 9.169 1.00 0.00 C ATOM 390 OG1 THR A 25 11.333 -1.303 9.697 1.00 0.00 O ATOM 391 CG2 THR A 25 9.684 0.310 10.218 1.00 0.00 C ATOM 0 H THR A 25 10.707 -2.595 7.710 1.00 0.00 H new ATOM 0 HA THR A 25 8.658 -2.049 9.646 1.00 0.00 H new ATOM 0 HB THR A 25 10.430 -0.098 8.266 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.993 -0.630 9.965 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.479 1.009 10.479 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.830 0.862 9.825 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.380 -0.243 11.107 1.00 0.00 H new ATOM 399 N ALA A 26 8.479 -0.985 6.544 1.00 0.00 N ATOM 400 CA ALA A 26 7.585 -0.474 5.531 1.00 0.00 C ATOM 401 C ALA A 26 6.591 -1.571 5.197 1.00 0.00 C ATOM 402 O ALA A 26 5.496 -1.320 4.707 1.00 0.00 O ATOM 403 CB ALA A 26 8.358 -0.047 4.292 1.00 0.00 C ATOM 0 H ALA A 26 9.389 -1.284 6.193 1.00 0.00 H new ATOM 0 HA ALA A 26 7.062 0.408 5.900 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.664 0.334 3.543 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.069 0.735 4.558 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.896 -0.904 3.885 1.00 0.00 H new ATOM 409 N ARG A 27 6.991 -2.801 5.499 1.00 0.00 N ATOM 410 CA ARG A 27 6.146 -3.954 5.266 1.00 0.00 C ATOM 411 C ARG A 27 5.070 -4.025 6.331 1.00 0.00 C ATOM 412 O ARG A 27 3.913 -4.286 6.025 1.00 0.00 O ATOM 413 CB ARG A 27 6.981 -5.236 5.276 1.00 0.00 C ATOM 414 CG ARG A 27 6.262 -6.431 4.675 1.00 0.00 C ATOM 415 CD ARG A 27 6.123 -6.289 3.168 1.00 0.00 C ATOM 416 NE ARG A 27 5.618 -7.511 2.547 1.00 0.00 N ATOM 417 CZ ARG A 27 5.820 -7.837 1.273 1.00 0.00 C ATOM 418 NH1 ARG A 27 6.519 -7.037 0.476 1.00 0.00 N ATOM 419 NH2 ARG A 27 5.322 -8.969 0.791 1.00 0.00 N ATOM 0 H ARG A 27 7.900 -3.020 5.907 1.00 0.00 H new ATOM 0 HA ARG A 27 5.675 -3.854 4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.905 -5.063 4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.262 -5.470 6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.811 -7.344 4.908 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.275 -6.529 5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.449 -5.463 2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.092 -6.037 2.737 1.00 0.00 H new ATOM 0 HE ARG A 27 5.077 -8.154 3.126 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.905 -6.166 0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.670 -7.294 -0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.785 -9.589 1.397 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.477 -9.219 -0.186 1.00 0.00 H new ATOM 433 N ASN A 28 5.463 -3.789 7.578 1.00 0.00 N ATOM 434 CA ASN A 28 4.523 -3.840 8.696 1.00 0.00 C ATOM 435 C ASN A 28 3.920 -2.468 9.007 1.00 0.00 C ATOM 436 O ASN A 28 2.708 -2.342 9.159 1.00 0.00 O ATOM 437 CB ASN A 28 5.218 -4.393 9.942 1.00 0.00 C ATOM 438 CG ASN A 28 5.316 -5.905 9.925 1.00 0.00 C ATOM 439 OD1 ASN A 28 6.405 -6.469 10.047 1.00 0.00 O ATOM 440 ND2 ASN A 28 4.177 -6.571 9.773 1.00 0.00 N ATOM 0 H ASN A 28 6.422 -3.561 7.841 1.00 0.00 H new ATOM 0 HA ASN A 28 3.707 -4.501 8.403 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.219 -3.967 10.016 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.671 -4.077 10.830 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.181 -7.591 9.754 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.298 -6.063 9.676 1.00 0.00 H new ATOM 447 N ALA A 29 4.766 -1.452 9.123 1.00 0.00 N ATOM 448 CA ALA A 29 4.302 -0.105 9.442 1.00 0.00 C ATOM 449 C ALA A 29 3.467 0.502 8.318 1.00 0.00 C ATOM 450 O ALA A 29 2.378 1.024 8.555 1.00 0.00 O ATOM 451 CB ALA A 29 5.483 0.801 9.756 1.00 0.00 C ATOM 0 H ALA A 29 5.775 -1.533 9.001 1.00 0.00 H new ATOM 0 HA ALA A 29 3.661 -0.188 10.320 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.121 1.802 9.992 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.030 0.402 10.610 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.145 0.849 8.891 1.00 0.00 H new ATOM 457 N PHE A 30 3.988 0.452 7.097 1.00 0.00 N ATOM 458 CA PHE A 30 3.291 1.020 5.948 1.00 0.00 C ATOM 459 C PHE A 30 2.011 0.254 5.626 1.00 0.00 C ATOM 460 O PHE A 30 0.953 0.856 5.449 1.00 0.00 O ATOM 461 CB PHE A 30 4.214 1.034 4.727 1.00 0.00 C ATOM 462 CG PHE A 30 3.850 2.036 3.664 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.864 2.990 3.867 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.509 2.009 2.448 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.550 3.899 2.874 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.202 2.913 1.453 1.00 0.00 C ATOM 467 CZ PHE A 30 3.220 3.860 1.667 1.00 0.00 C ATOM 0 H PHE A 30 4.888 0.025 6.877 1.00 0.00 H new ATOM 0 HA PHE A 30 3.011 2.042 6.204 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.231 1.236 5.062 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.217 0.039 4.281 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.337 3.023 4.809 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.276 1.268 2.275 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.781 4.639 3.042 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.728 2.881 0.510 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.976 4.570 0.891 1.00 0.00 H new ATOM 477 N ILE A 31 2.108 -1.072 5.531 1.00 0.00 N ATOM 478 CA ILE A 31 0.962 -1.894 5.208 1.00 0.00 C ATOM 479 C ILE A 31 -0.272 -1.548 6.037 1.00 0.00 C ATOM 480 O ILE A 31 -1.395 -1.648 5.553 1.00 0.00 O ATOM 481 CB ILE A 31 1.317 -3.368 5.387 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.295 -4.252 4.710 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.464 -3.732 6.844 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.944 -5.377 3.951 1.00 0.00 C ATOM 0 H ILE A 31 2.974 -1.592 5.675 1.00 0.00 H new ATOM 0 HA ILE A 31 0.707 -1.693 4.167 1.00 0.00 H new ATOM 0 HB ILE A 31 2.283 -3.534 4.910 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.383 -4.662 5.458 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.308 -3.653 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.717 -4.789 6.931 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.256 -3.131 7.291 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.525 -3.539 7.364 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.175 -5.989 3.479 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.602 -4.967 3.185 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.526 -5.992 4.638 1.00 0.00 H new ATOM 496 N GLN A 32 -0.065 -1.139 7.282 1.00 0.00 N ATOM 497 CA GLN A 32 -1.183 -0.783 8.154 1.00 0.00 C ATOM 498 C GLN A 32 -1.803 0.538 7.728 1.00 0.00 C ATOM 499 O GLN A 32 -3.024 0.693 7.721 1.00 0.00 O ATOM 500 CB GLN A 32 -0.730 -0.687 9.612 1.00 0.00 C ATOM 501 CG GLN A 32 0.244 -1.776 10.023 1.00 0.00 C ATOM 502 CD GLN A 32 -0.300 -2.663 11.127 1.00 0.00 C ATOM 503 OE1 GLN A 32 -0.965 -2.189 12.047 1.00 0.00 O ATOM 504 NE2 GLN A 32 -0.017 -3.957 11.040 1.00 0.00 N ATOM 0 H GLN A 32 0.856 -1.045 7.710 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.931 -1.571 8.067 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.264 0.285 9.775 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.606 -0.733 10.259 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.484 -2.390 9.155 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.175 -1.318 10.356 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.538 -4.306 10.259 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.355 -4.602 11.754 1.00 0.00 H new ATOM 513 N SER A 33 -0.951 1.491 7.377 1.00 0.00 N ATOM 514 CA SER A 33 -1.406 2.807 6.954 1.00 0.00 C ATOM 515 C SER A 33 -1.923 2.767 5.525 1.00 0.00 C ATOM 516 O SER A 33 -2.968 3.342 5.219 1.00 0.00 O ATOM 517 CB SER A 33 -0.276 3.829 7.077 1.00 0.00 C ATOM 518 OG SER A 33 -0.630 5.058 6.466 1.00 0.00 O ATOM 0 H SER A 33 0.063 1.376 7.377 1.00 0.00 H new ATOM 0 HA SER A 33 -2.224 3.108 7.608 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.045 3.996 8.129 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.627 3.435 6.611 1.00 0.00 H new ATOM 0 HG SER A 33 0.109 5.695 6.560 1.00 0.00 H new ATOM 524 N LEU A 34 -1.205 2.070 4.655 1.00 0.00 N ATOM 525 CA LEU A 34 -1.624 1.952 3.269 1.00 0.00 C ATOM 526 C LEU A 34 -2.950 1.223 3.211 1.00 0.00 C ATOM 527 O LEU A 34 -3.824 1.554 2.412 1.00 0.00 O ATOM 528 CB LEU A 34 -0.537 1.253 2.437 1.00 0.00 C ATOM 529 CG LEU A 34 -0.945 0.046 1.576 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.319 -1.154 2.430 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.081 0.393 0.655 1.00 0.00 C ATOM 0 H LEU A 34 -0.338 1.583 4.883 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.763 2.942 2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.092 1.998 1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.246 0.925 3.121 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.076 -0.221 0.975 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.601 -1.986 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.466 -1.444 3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.158 -0.894 3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.347 -0.481 0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.943 0.707 1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.778 1.205 -0.007 1.00 0.00 H new ATOM 543 N LYS A 35 -3.108 0.258 4.100 1.00 0.00 N ATOM 544 CA LYS A 35 -4.345 -0.487 4.182 1.00 0.00 C ATOM 545 C LYS A 35 -5.370 0.357 4.905 1.00 0.00 C ATOM 546 O LYS A 35 -6.567 0.274 4.640 1.00 0.00 O ATOM 547 CB LYS A 35 -4.130 -1.802 4.905 1.00 0.00 C ATOM 548 CG LYS A 35 -3.537 -2.881 4.014 1.00 0.00 C ATOM 549 CD LYS A 35 -4.147 -4.243 4.305 1.00 0.00 C ATOM 550 CE LYS A 35 -3.559 -4.860 5.561 1.00 0.00 C ATOM 551 NZ LYS A 35 -4.473 -4.723 6.728 1.00 0.00 N ATOM 0 H LYS A 35 -2.395 -0.025 4.772 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.702 -0.717 3.178 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.469 -1.638 5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.083 -2.151 5.303 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.704 -2.623 2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.458 -2.925 4.163 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.226 -4.142 4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.976 -4.908 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.352 -5.915 5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.606 -4.382 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.988 -5.049 7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.745 -3.726 6.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.325 -5.299 6.571 1.00 0.00 H new ATOM 565 N ASP A 36 -4.886 1.209 5.803 1.00 0.00 N ATOM 566 CA ASP A 36 -5.770 2.107 6.530 1.00 0.00 C ATOM 567 C ASP A 36 -6.675 2.831 5.538 1.00 0.00 C ATOM 568 O ASP A 36 -7.801 3.208 5.862 1.00 0.00 O ATOM 569 CB ASP A 36 -4.963 3.119 7.345 1.00 0.00 C ATOM 570 CG ASP A 36 -5.798 3.799 8.412 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.337 3.088 9.286 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.912 5.043 8.375 1.00 0.00 O ATOM 0 H ASP A 36 -3.898 1.295 6.042 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.378 1.525 7.222 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.120 2.613 7.815 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.549 3.873 6.676 1.00 0.00 H new ATOM 577 N ASP A 37 -6.170 3.000 4.311 1.00 0.00 N ATOM 578 CA ASP A 37 -6.931 3.656 3.255 1.00 0.00 C ATOM 579 C ASP A 37 -7.680 2.624 2.411 1.00 0.00 C ATOM 580 O ASP A 37 -8.879 2.763 2.164 1.00 0.00 O ATOM 581 CB ASP A 37 -6.002 4.486 2.368 1.00 0.00 C ATOM 582 CG ASP A 37 -5.964 5.944 2.777 1.00 0.00 C ATOM 583 OD1 ASP A 37 -6.823 6.716 2.301 1.00 0.00 O ATOM 584 OD2 ASP A 37 -5.077 6.314 3.573 1.00 0.00 O ATOM 0 H ASP A 37 -5.239 2.691 4.030 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.660 4.320 3.719 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.995 4.072 2.414 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.331 4.411 1.331 1.00 0.00 H new ATOM 589 N GLY A 38 -6.964 1.591 1.971 1.00 0.00 N ATOM 590 CA GLY A 38 -7.572 0.549 1.159 1.00 0.00 C ATOM 591 C GLY A 38 -7.219 -0.847 1.643 1.00 0.00 C ATOM 592 O GLY A 38 -6.723 -1.672 0.877 1.00 0.00 O ATOM 0 H GLY A 38 -5.971 1.457 2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.655 0.670 1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.248 0.664 0.125 1.00 0.00 H new ATOM 596 N VAL A 39 -7.469 -1.098 2.922 1.00 0.00 N ATOM 597 CA VAL A 39 -7.175 -2.396 3.537 1.00 0.00 C ATOM 598 C VAL A 39 -7.750 -3.552 2.725 1.00 0.00 C ATOM 599 O VAL A 39 -7.107 -4.591 2.573 1.00 0.00 O ATOM 600 CB VAL A 39 -7.725 -2.475 4.982 1.00 0.00 C ATOM 601 CG1 VAL A 39 -9.049 -1.734 5.112 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.885 -3.926 5.415 1.00 0.00 C ATOM 0 H VAL A 39 -7.878 -0.417 3.562 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.089 -2.485 3.559 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.003 -1.991 5.639 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.408 -1.808 6.138 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.906 -0.685 4.853 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.782 -2.177 4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.273 -3.961 6.433 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.580 -4.431 4.744 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.917 -4.426 5.378 1.00 0.00 H new ATOM 612 N GLN A 40 -8.975 -3.369 2.242 1.00 0.00 N ATOM 613 CA GLN A 40 -9.694 -4.389 1.461 1.00 0.00 C ATOM 614 C GLN A 40 -8.756 -5.260 0.629 1.00 0.00 C ATOM 615 O GLN A 40 -9.045 -6.429 0.370 1.00 0.00 O ATOM 616 CB GLN A 40 -10.710 -3.730 0.524 1.00 0.00 C ATOM 617 CG GLN A 40 -11.322 -2.449 1.068 1.00 0.00 C ATOM 618 CD GLN A 40 -11.912 -2.627 2.453 1.00 0.00 C ATOM 619 OE1 GLN A 40 -12.217 -3.743 2.872 1.00 0.00 O ATOM 620 NE2 GLN A 40 -12.077 -1.522 3.173 1.00 0.00 N ATOM 0 H GLN A 40 -9.505 -2.508 2.378 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.201 -5.027 2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.222 -3.511 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.509 -4.441 0.316 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.559 -1.671 1.099 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -12.100 -2.105 0.387 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -11.810 -0.617 2.786 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -12.470 -1.579 4.112 1.00 0.00 H new ATOM 629 N GLY A 41 -7.641 -4.683 0.208 1.00 0.00 N ATOM 630 CA GLY A 41 -6.685 -5.419 -0.598 1.00 0.00 C ATOM 631 C GLY A 41 -5.394 -5.730 0.133 1.00 0.00 C ATOM 632 O GLY A 41 -5.068 -5.098 1.138 1.00 0.00 O ATOM 0 H GLY A 41 -7.379 -3.718 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.141 -6.353 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.456 -4.842 -1.494 1.00 0.00 H new ATOM 636 N VAL A 42 -4.650 -6.696 -0.396 1.00 0.00 N ATOM 637 CA VAL A 42 -3.366 -7.091 0.179 1.00 0.00 C ATOM 638 C VAL A 42 -2.260 -6.810 -0.827 1.00 0.00 C ATOM 639 O VAL A 42 -2.431 -7.074 -2.017 1.00 0.00 O ATOM 640 CB VAL A 42 -3.348 -8.585 0.566 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.467 -9.464 -0.668 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.086 -8.918 1.348 1.00 0.00 C ATOM 0 H VAL A 42 -4.915 -7.224 -1.228 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.208 -6.511 1.088 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.209 -8.784 1.205 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.452 -10.513 -0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.403 -9.246 -1.181 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.631 -9.265 -1.338 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.090 -9.975 1.613 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.211 -8.701 0.736 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.052 -8.317 2.257 1.00 0.00 H new ATOM 652 N TRP A 43 -1.148 -6.232 -0.381 1.00 0.00 N ATOM 653 CA TRP A 43 -0.091 -5.898 -1.323 1.00 0.00 C ATOM 654 C TRP A 43 0.996 -6.946 -1.469 1.00 0.00 C ATOM 655 O TRP A 43 1.230 -7.779 -0.594 1.00 0.00 O ATOM 656 CB TRP A 43 0.545 -4.542 -0.997 1.00 0.00 C ATOM 657 CG TRP A 43 1.508 -4.519 0.168 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.284 -5.536 0.662 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.805 -3.379 0.968 1.00 0.00 C ATOM 660 NE1 TRP A 43 3.037 -5.082 1.716 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.760 -3.760 1.921 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.351 -2.069 0.964 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.268 -2.868 2.859 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.850 -1.183 1.893 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.799 -1.580 2.826 1.00 0.00 C ATOM 0 H TRP A 43 -0.960 -5.993 0.593 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.601 -5.853 -2.285 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.071 -4.189 -1.884 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.254 -3.829 -0.795 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.300 -6.545 0.278 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.696 -5.641 2.258 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.615 -1.747 0.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.004 -3.178 3.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.497 -0.162 1.896 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.175 -0.861 3.539 1.00 0.00 H new ATOM 676 N THR A 44 1.680 -6.831 -2.599 1.00 0.00 N ATOM 677 CA THR A 44 2.807 -7.671 -2.947 1.00 0.00 C ATOM 678 C THR A 44 3.939 -6.758 -3.395 1.00 0.00 C ATOM 679 O THR A 44 3.941 -6.275 -4.527 1.00 0.00 O ATOM 680 CB THR A 44 2.436 -8.658 -4.050 1.00 0.00 C ATOM 681 OG1 THR A 44 1.298 -8.212 -4.766 1.00 0.00 O ATOM 682 CG2 THR A 44 2.135 -10.033 -3.508 1.00 0.00 C ATOM 0 H THR A 44 1.459 -6.135 -3.311 1.00 0.00 H new ATOM 0 HA THR A 44 3.115 -8.263 -2.085 1.00 0.00 H new ATOM 0 HB THR A 44 3.303 -8.715 -4.708 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.079 -8.859 -5.469 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.876 -10.700 -4.331 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.012 -10.420 -2.990 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.299 -9.974 -2.812 1.00 0.00 H new ATOM 690 N TYR A 45 4.868 -6.476 -2.495 1.00 0.00 N ATOM 691 CA TYR A 45 5.964 -5.567 -2.811 1.00 0.00 C ATOM 692 C TYR A 45 7.203 -6.302 -3.300 1.00 0.00 C ATOM 693 O TYR A 45 7.550 -7.374 -2.807 1.00 0.00 O ATOM 694 CB TYR A 45 6.286 -4.671 -1.605 1.00 0.00 C ATOM 695 CG TYR A 45 7.751 -4.344 -1.400 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.686 -5.326 -1.073 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.194 -3.036 -1.529 1.00 0.00 C ATOM 698 CE1 TYR A 45 10.016 -5.007 -0.884 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.522 -2.712 -1.339 1.00 0.00 C ATOM 700 CZ TYR A 45 10.430 -3.699 -1.017 1.00 0.00 C ATOM 701 OH TYR A 45 11.757 -3.379 -0.825 1.00 0.00 O ATOM 0 H TYR A 45 4.888 -6.857 -1.549 1.00 0.00 H new ATOM 0 HA TYR A 45 5.634 -4.934 -3.634 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.736 -3.736 -1.714 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.912 -5.158 -0.704 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.365 -6.352 -0.966 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.488 -2.259 -1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.729 -5.779 -0.633 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.849 -1.688 -1.442 1.00 0.00 H new ATOM 0 HH TYR A 45 11.822 -2.516 -0.366 1.00 0.00 H new ATOM 711 N ASP A 46 7.866 -5.690 -4.274 1.00 0.00 N ATOM 712 CA ASP A 46 9.080 -6.241 -4.848 1.00 0.00 C ATOM 713 C ASP A 46 10.295 -5.477 -4.342 1.00 0.00 C ATOM 714 O ASP A 46 10.175 -4.347 -3.864 1.00 0.00 O ATOM 715 CB ASP A 46 9.016 -6.160 -6.367 1.00 0.00 C ATOM 716 CG ASP A 46 9.382 -7.472 -7.029 1.00 0.00 C ATOM 717 OD1 ASP A 46 10.395 -8.087 -6.624 1.00 0.00 O ATOM 718 OD2 ASP A 46 8.663 -7.894 -7.965 1.00 0.00 O ATOM 0 H ASP A 46 7.576 -4.802 -4.684 1.00 0.00 H new ATOM 0 HA ASP A 46 9.169 -7.285 -4.547 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.010 -5.871 -6.671 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.692 -5.379 -6.716 1.00 0.00 H new ATOM 723 N ASP A 47 11.462 -6.090 -4.474 1.00 0.00 N ATOM 724 CA ASP A 47 12.706 -5.470 -4.056 1.00 0.00 C ATOM 725 C ASP A 47 13.329 -4.772 -5.243 1.00 0.00 C ATOM 726 O ASP A 47 13.948 -3.717 -5.131 1.00 0.00 O ATOM 727 CB ASP A 47 13.652 -6.535 -3.513 1.00 0.00 C ATOM 728 CG ASP A 47 14.056 -6.281 -2.073 1.00 0.00 C ATOM 729 OD1 ASP A 47 14.496 -5.152 -1.771 1.00 0.00 O ATOM 730 OD2 ASP A 47 13.929 -7.210 -1.249 1.00 0.00 O ATOM 0 H ASP A 47 11.571 -7.023 -4.871 1.00 0.00 H new ATOM 0 HA ASP A 47 12.513 -4.741 -3.269 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.173 -7.511 -3.585 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.546 -6.572 -4.136 1.00 0.00 H new ATOM 735 N ALA A 48 13.132 -5.390 -6.398 1.00 0.00 N ATOM 736 CA ALA A 48 13.630 -4.872 -7.656 1.00 0.00 C ATOM 737 C ALA A 48 13.061 -3.481 -7.908 1.00 0.00 C ATOM 738 O ALA A 48 13.740 -2.601 -8.440 1.00 0.00 O ATOM 739 CB ALA A 48 13.220 -5.816 -8.763 1.00 0.00 C ATOM 0 H ALA A 48 12.620 -6.268 -6.486 1.00 0.00 H new ATOM 0 HA ALA A 48 14.717 -4.796 -7.624 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.588 -5.439 -9.717 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.643 -6.803 -8.575 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.133 -5.888 -8.796 1.00 0.00 H new ATOM 745 N THR A 49 11.804 -3.309 -7.525 1.00 0.00 N ATOM 746 CA THR A 49 11.109 -2.048 -7.705 1.00 0.00 C ATOM 747 C THR A 49 11.028 -1.291 -6.383 1.00 0.00 C ATOM 748 O THR A 49 11.174 -0.069 -6.347 1.00 0.00 O ATOM 749 CB THR A 49 9.703 -2.300 -8.251 1.00 0.00 C ATOM 750 OG1 THR A 49 8.834 -2.726 -7.215 1.00 0.00 O ATOM 751 CG2 THR A 49 9.663 -3.344 -9.333 1.00 0.00 C ATOM 0 H THR A 49 11.242 -4.037 -7.083 1.00 0.00 H new ATOM 0 HA THR A 49 11.666 -1.442 -8.420 1.00 0.00 H new ATOM 0 HB THR A 49 9.382 -1.348 -8.674 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.435 -1.944 -6.780 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.636 -3.474 -9.676 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.287 -3.026 -10.168 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.036 -4.290 -8.940 1.00 0.00 H new ATOM 759 N LYS A 50 10.784 -2.031 -5.303 1.00 0.00 N ATOM 760 CA LYS A 50 10.671 -1.449 -3.967 1.00 0.00 C ATOM 761 C LYS A 50 9.306 -0.802 -3.800 1.00 0.00 C ATOM 762 O LYS A 50 9.166 0.265 -3.196 1.00 0.00 O ATOM 763 CB LYS A 50 11.764 -0.413 -3.728 1.00 0.00 C ATOM 764 CG LYS A 50 13.137 -0.852 -4.211 1.00 0.00 C ATOM 765 CD LYS A 50 13.850 0.265 -4.959 1.00 0.00 C ATOM 766 CE LYS A 50 15.233 -0.170 -5.403 1.00 0.00 C ATOM 767 NZ LYS A 50 15.184 -1.128 -6.539 1.00 0.00 N ATOM 0 H LYS A 50 10.660 -3.043 -5.328 1.00 0.00 H new ATOM 0 HA LYS A 50 10.789 -2.248 -3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.490 0.514 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.817 -0.193 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.741 -1.164 -3.359 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.034 -1.720 -4.863 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.261 0.558 -5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.930 1.143 -4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 50 15.811 0.707 -5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.754 -0.631 -4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 15.604 -2.034 -6.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 14.195 -1.280 -6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.719 -0.741 -7.343 1.00 0.00 H new ATOM 781 N THR A 51 8.309 -1.453 -4.368 1.00 0.00 N ATOM 782 CA THR A 51 6.944 -0.952 -4.321 1.00 0.00 C ATOM 783 C THR A 51 5.949 -2.071 -4.045 1.00 0.00 C ATOM 784 O THR A 51 6.067 -3.160 -4.603 1.00 0.00 O ATOM 785 CB THR A 51 6.607 -0.281 -5.651 1.00 0.00 C ATOM 786 OG1 THR A 51 7.445 -0.766 -6.685 1.00 0.00 O ATOM 787 CG2 THR A 51 6.754 1.222 -5.616 1.00 0.00 C ATOM 0 H THR A 51 8.417 -2.334 -4.870 1.00 0.00 H new ATOM 0 HA THR A 51 6.872 -0.230 -3.507 1.00 0.00 H new ATOM 0 HB THR A 51 5.562 -0.526 -5.840 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.212 -0.325 -7.529 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.500 1.635 -6.592 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.085 1.636 -4.861 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.784 1.481 -5.369 1.00 0.00 H new ATOM 795 N PHE A 52 4.947 -1.790 -3.212 1.00 0.00 N ATOM 796 CA PHE A 52 3.924 -2.784 -2.912 1.00 0.00 C ATOM 797 C PHE A 52 2.614 -2.412 -3.590 1.00 0.00 C ATOM 798 O PHE A 52 2.342 -1.239 -3.833 1.00 0.00 O ATOM 799 CB PHE A 52 3.691 -2.963 -1.397 1.00 0.00 C ATOM 800 CG PHE A 52 4.583 -2.150 -0.492 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.632 -0.769 -0.581 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.375 -2.783 0.457 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.457 -0.039 0.252 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.195 -2.059 1.291 1.00 0.00 C ATOM 805 CZ PHE A 52 6.239 -0.688 1.189 1.00 0.00 C ATOM 0 H PHE A 52 4.825 -0.894 -2.740 1.00 0.00 H new ATOM 0 HA PHE A 52 4.288 -3.735 -3.300 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.654 -2.709 -1.176 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.821 -4.017 -1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.019 -0.258 -1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.347 -3.859 0.541 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.491 1.037 0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.803 -2.566 2.025 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.885 -0.119 1.841 1.00 0.00 H new ATOM 815 N THR A 53 1.808 -3.415 -3.904 1.00 0.00 N ATOM 816 CA THR A 53 0.528 -3.182 -4.553 1.00 0.00 C ATOM 817 C THR A 53 -0.592 -3.848 -3.756 1.00 0.00 C ATOM 818 O THR A 53 -0.783 -5.058 -3.853 1.00 0.00 O ATOM 819 CB THR A 53 0.570 -3.726 -5.986 1.00 0.00 C ATOM 820 OG1 THR A 53 1.228 -2.819 -6.851 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.797 -4.006 -6.572 1.00 0.00 C ATOM 0 H THR A 53 2.018 -4.396 -3.720 1.00 0.00 H new ATOM 0 HA THR A 53 0.331 -2.111 -4.591 1.00 0.00 H new ATOM 0 HB THR A 53 1.112 -4.669 -5.912 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.245 -3.187 -7.759 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.687 -4.388 -7.587 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.311 -4.747 -5.959 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.380 -3.085 -6.592 1.00 0.00 H new ATOM 829 N VAL A 54 -1.332 -3.062 -2.968 1.00 0.00 N ATOM 830 CA VAL A 54 -2.418 -3.618 -2.160 1.00 0.00 C ATOM 831 C VAL A 54 -3.623 -3.944 -3.035 1.00 0.00 C ATOM 832 O VAL A 54 -4.468 -3.096 -3.312 1.00 0.00 O ATOM 833 CB VAL A 54 -2.820 -2.669 -0.994 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.319 -2.682 -0.721 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.072 -3.048 0.271 1.00 0.00 C ATOM 0 H VAL A 54 -1.201 -2.055 -2.874 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.053 -4.542 -1.711 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.549 -1.659 -1.301 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.545 -2.003 0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.854 -2.361 -1.614 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.632 -3.692 -0.454 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.362 -2.377 1.080 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.317 -4.074 0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.999 -2.966 0.098 1.00 0.00 H new ATOM 845 N GLN A 55 -3.672 -5.187 -3.479 1.00 0.00 N ATOM 846 CA GLN A 55 -4.737 -5.651 -4.340 1.00 0.00 C ATOM 847 C GLN A 55 -5.718 -6.539 -3.582 1.00 0.00 C ATOM 848 O GLN A 55 -5.319 -7.449 -2.853 1.00 0.00 O ATOM 849 CB GLN A 55 -4.120 -6.401 -5.521 1.00 0.00 C ATOM 850 CG GLN A 55 -5.022 -7.459 -6.130 1.00 0.00 C ATOM 851 CD GLN A 55 -4.570 -7.889 -7.511 1.00 0.00 C ATOM 852 OE1 GLN A 55 -5.375 -7.994 -8.436 1.00 0.00 O ATOM 853 NE2 GLN A 55 -3.274 -8.138 -7.659 1.00 0.00 N ATOM 0 H GLN A 55 -2.977 -5.898 -3.252 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.303 -4.794 -4.705 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.852 -5.680 -6.294 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.195 -6.875 -5.192 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.049 -8.329 -5.474 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.040 -7.073 -6.189 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.642 -8.038 -6.865 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.911 -8.429 -8.567 1.00 0.00 H new ATOM 862 N ALA A 56 -7.003 -6.270 -3.770 1.00 0.00 N ATOM 863 CA ALA A 56 -8.055 -7.040 -3.118 1.00 0.00 C ATOM 864 C ALA A 56 -8.690 -8.029 -4.090 1.00 0.00 C ATOM 865 O ALA A 56 -8.408 -9.240 -3.970 1.00 0.00 O ATOM 866 CB ALA A 56 -9.114 -6.110 -2.543 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.465 -7.585 -4.963 1.00 0.00 O ATOM 0 H ALA A 56 -7.344 -5.520 -4.372 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.605 -7.606 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.893 -6.700 -2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.656 -5.445 -1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.553 -5.518 -3.346 1.00 0.00 H new TER 873 ALA A 56