USER MOD reduce.3.24.130724 H: found=0, std=0, add=705, rem=0, adj=31 USER MOD reduce.3.24.130724 removed 703 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 87 THR OG1 : rot 111:sc= -2.88! USER MOD Set 1.2: A 88 HIS : no HD1:sc= 0.88 K(o=-2,f=-11!) USER MOD Set 2.1: A 53 THR OG1 : rot 106:sc= 2.47 USER MOD Set 2.2: A 80 THR OG1 : rot 180:sc= 1.09 USER MOD Set 2.3: A 81 SER OG : rot 81:sc= 1.24 USER MOD Set 3.1: A 66 GLN : amide:sc= -2.05! K(o=-2!,f=-2.8) USER MOD Set 3.2: A 69 ASN : amide:sc= 0.00472 K(o=-2,f=-2.8!) USER MOD Set 4.1: A 2 LYS NZ :NH3+ 143:sc= 0.475 (180deg=-1.08) USER MOD Set 4.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 4.3: A 13 THR OG1 : rot 150:sc= 0.443 USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ -144:sc= 1.38 (180deg=-1) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.099) USER MOD Single : A 7 THR OG1 : rot -93:sc= 2.18 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot -80:sc= -4.86! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.812 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 179:sc= 1.26 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -138:sc= -0.969 (180deg=-3.74!) USER MOD Single : A 56 GLN : amide:sc= -2.06 K(o=-2.1,f=-5.5!) USER MOD Single : A 57 SER OG : rot 96:sc= 0.00374 USER MOD Single : A 59 GLN : amide:sc= -3.91! C(o=-3.9!,f=-12!) USER MOD Single : A 60 SER OG : rot 180:sc= -0.342 USER MOD Single : A 67 MET CE :methyl -136:sc= 0 (180deg=-0.858) USER MOD Single : A 74 THR OG1 : rot 102:sc= 1.43 USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 CYS SG : rot 180:sc= -5.86! USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.296 USER MOD Single : A 86 GLN :FLIP amide:sc= -0.34 F(o=-2.7,f=-0.34) USER MOD Single : A 89 GLN : amide:sc= -2.02 X(o=-2,f=-1.7!) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 96 ASN :FLIP amide:sc= 0 F(o=-1.6,f=0) USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 GLN : amide:sc= 0.964 K(o=0.96,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -14.975 4.001 6.898 1.00 0.00 N ATOM 2 CA MET A 0 -13.623 3.702 6.454 1.00 0.00 C ATOM 3 C MET A 0 -12.830 4.988 6.343 1.00 0.00 C ATOM 4 O MET A 0 -13.320 6.067 6.683 1.00 0.00 O ATOM 5 CB MET A 0 -13.608 3.015 5.080 1.00 0.00 C ATOM 6 CG MET A 0 -14.769 2.074 4.792 1.00 0.00 C ATOM 7 SD MET A 0 -16.321 2.934 4.454 1.00 0.00 S ATOM 8 CE MET A 0 -17.395 1.546 4.090 1.00 0.00 C ATOM 0 H1 MET A 0 -15.309 3.244 7.528 1.00 0.00 H new ATOM 0 H2 MET A 0 -14.980 4.906 7.411 1.00 0.00 H new ATOM 0 H3 MET A 0 -15.605 4.067 6.073 1.00 0.00 H new ATOM 0 HA MET A 0 -13.183 3.028 7.189 1.00 0.00 H new ATOM 0 HB2 MET A 0 -13.592 3.787 4.310 1.00 0.00 H new ATOM 0 HB3 MET A 0 -12.679 2.453 4.987 1.00 0.00 H new ATOM 0 HG2 MET A 0 -14.516 1.447 3.937 1.00 0.00 H new ATOM 0 HG3 MET A 0 -14.909 1.409 5.644 1.00 0.00 H new ATOM 0 HE1 MET A 0 -18.396 1.911 3.860 1.00 0.00 H new ATOM 0 HE2 MET A 0 -17.003 0.997 3.234 1.00 0.00 H new ATOM 0 HE3 MET A 0 -17.440 0.884 4.955 1.00 0.00 H new ATOM 18 N TYR A 1 -11.604 4.868 5.873 1.00 0.00 N ATOM 19 CA TYR A 1 -10.795 6.028 5.561 1.00 0.00 C ATOM 20 C TYR A 1 -10.684 6.169 4.055 1.00 0.00 C ATOM 21 O TYR A 1 -10.624 5.170 3.333 1.00 0.00 O ATOM 22 CB TYR A 1 -9.402 5.906 6.168 1.00 0.00 C ATOM 23 CG TYR A 1 -9.400 5.743 7.672 1.00 0.00 C ATOM 24 CD1 TYR A 1 -9.475 4.485 8.252 1.00 0.00 C ATOM 25 CD2 TYR A 1 -9.331 6.850 8.509 1.00 0.00 C ATOM 26 CE1 TYR A 1 -9.472 4.335 9.624 1.00 0.00 C ATOM 27 CE2 TYR A 1 -9.333 6.705 9.883 1.00 0.00 C ATOM 28 CZ TYR A 1 -9.401 5.444 10.434 1.00 0.00 C ATOM 29 OH TYR A 1 -9.409 5.293 11.802 1.00 0.00 O ATOM 0 H TYR A 1 -11.145 3.974 5.698 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.274 6.910 5.986 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.895 5.052 5.719 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.824 6.793 5.908 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -9.537 3.611 7.621 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.275 7.839 8.079 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -9.525 3.349 10.061 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.282 7.575 10.521 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.352 6.173 12.229 1.00 0.00 H new ATOM 39 N LYS A 2 -10.662 7.400 3.587 1.00 0.00 N ATOM 40 CA LYS A 2 -10.558 7.672 2.169 1.00 0.00 C ATOM 41 C LYS A 2 -9.102 7.675 1.752 1.00 0.00 C ATOM 42 O LYS A 2 -8.330 8.548 2.141 1.00 0.00 O ATOM 43 CB LYS A 2 -11.209 9.016 1.840 1.00 0.00 C ATOM 44 CG LYS A 2 -10.841 9.563 0.477 1.00 0.00 C ATOM 45 CD LYS A 2 -11.065 11.059 0.410 1.00 0.00 C ATOM 46 CE LYS A 2 -10.340 11.673 -0.772 1.00 0.00 C ATOM 47 NZ LYS A 2 -11.010 11.378 -2.068 1.00 0.00 N ATOM 0 H LYS A 2 -10.715 8.233 4.173 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.081 6.891 1.618 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.292 8.906 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.923 9.742 2.601 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.796 9.339 0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.437 9.068 -0.290 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.132 11.266 0.332 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.717 11.523 1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.279 12.753 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.317 11.297 -0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.939 12.207 -2.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.548 10.563 -2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.012 11.158 -1.898 1.00 0.00 H new ATOM 61 N VAL A 3 -8.729 6.684 0.978 1.00 0.00 N ATOM 62 CA VAL A 3 -7.373 6.558 0.517 1.00 0.00 C ATOM 63 C VAL A 3 -7.330 6.663 -1.000 1.00 0.00 C ATOM 64 O VAL A 3 -8.024 5.938 -1.716 1.00 0.00 O ATOM 65 CB VAL A 3 -6.720 5.247 1.036 1.00 0.00 C ATOM 66 CG1 VAL A 3 -7.741 4.372 1.743 1.00 0.00 C ATOM 67 CG2 VAL A 3 -6.015 4.472 -0.063 1.00 0.00 C ATOM 0 H VAL A 3 -9.355 5.947 0.653 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.783 7.378 0.926 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.957 5.542 1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.257 3.461 2.096 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.159 4.914 2.592 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.541 4.113 1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.577 3.566 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.733 4.204 -0.838 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.228 5.089 -0.496 1.00 0.00 H new ATOM 77 N THR A 4 -6.557 7.617 -1.470 1.00 0.00 N ATOM 78 CA THR A 4 -6.395 7.852 -2.885 1.00 0.00 C ATOM 79 C THR A 4 -5.215 7.050 -3.388 1.00 0.00 C ATOM 80 O THR A 4 -4.068 7.417 -3.161 1.00 0.00 O ATOM 81 CB THR A 4 -6.139 9.344 -3.165 1.00 0.00 C ATOM 82 OG1 THR A 4 -7.086 10.149 -2.447 1.00 0.00 O ATOM 83 CG2 THR A 4 -6.237 9.647 -4.653 1.00 0.00 C ATOM 0 H THR A 4 -6.022 8.253 -0.878 1.00 0.00 H new ATOM 0 HA THR A 4 -7.309 7.549 -3.396 1.00 0.00 H new ATOM 0 HB THR A 4 -5.129 9.581 -2.830 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.915 11.097 -2.630 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.052 10.708 -4.821 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.495 9.059 -5.194 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.234 9.392 -5.011 1.00 0.00 H new ATOM 91 N LEU A 5 -5.480 5.957 -4.058 1.00 0.00 N ATOM 92 CA LEU A 5 -4.415 5.114 -4.515 1.00 0.00 C ATOM 93 C LEU A 5 -3.889 5.590 -5.840 1.00 0.00 C ATOM 94 O LEU A 5 -4.642 5.844 -6.776 1.00 0.00 O ATOM 95 CB LEU A 5 -4.843 3.656 -4.581 1.00 0.00 C ATOM 96 CG LEU A 5 -4.769 2.936 -3.233 1.00 0.00 C ATOM 97 CD1 LEU A 5 -6.085 2.270 -2.914 1.00 0.00 C ATOM 98 CD2 LEU A 5 -3.645 1.912 -3.231 1.00 0.00 C ATOM 0 H LEU A 5 -6.418 5.635 -4.296 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.606 5.178 -3.788 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.865 3.602 -4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.211 3.132 -5.299 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.560 3.678 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.013 1.763 -1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.872 3.023 -2.869 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.322 1.542 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.610 1.412 -2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.823 1.175 -4.014 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.695 2.414 -3.414 1.00 0.00 H new ATOM 110 N LYS A 6 -2.587 5.714 -5.900 1.00 0.00 N ATOM 111 CA LYS A 6 -1.918 6.129 -7.096 1.00 0.00 C ATOM 112 C LYS A 6 -1.463 4.902 -7.853 1.00 0.00 C ATOM 113 O LYS A 6 -0.510 4.214 -7.466 1.00 0.00 O ATOM 114 CB LYS A 6 -0.727 6.994 -6.705 1.00 0.00 C ATOM 115 CG LYS A 6 -0.933 8.469 -6.881 1.00 0.00 C ATOM 116 CD LYS A 6 -2.293 8.912 -6.403 1.00 0.00 C ATOM 117 CE LYS A 6 -2.255 10.369 -6.026 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.854 11.237 -7.166 1.00 0.00 N ATOM 0 H LYS A 6 -1.963 5.528 -5.115 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.585 6.707 -7.736 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.481 6.798 -5.661 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.135 6.689 -7.298 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.162 9.010 -6.333 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.817 8.728 -7.933 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.034 8.749 -7.186 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.599 8.313 -5.545 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.238 10.675 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.557 10.511 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.159 12.214 -6.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.820 11.212 -7.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.302 10.893 -8.039 1.00 0.00 H new ATOM 132 N THR A 7 -2.166 4.625 -8.925 1.00 0.00 N ATOM 133 CA THR A 7 -1.874 3.477 -9.741 1.00 0.00 C ATOM 134 C THR A 7 -1.055 3.918 -10.939 1.00 0.00 C ATOM 135 O THR A 7 -0.989 5.111 -11.241 1.00 0.00 O ATOM 136 CB THR A 7 -3.172 2.773 -10.218 1.00 0.00 C ATOM 137 OG1 THR A 7 -3.777 3.519 -11.274 1.00 0.00 O ATOM 138 CG2 THR A 7 -4.178 2.620 -9.078 1.00 0.00 C ATOM 0 H THR A 7 -2.952 5.187 -9.253 1.00 0.00 H new ATOM 0 HA THR A 7 -1.311 2.761 -9.143 1.00 0.00 H new ATOM 0 HB THR A 7 -2.894 1.781 -10.573 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.442 4.135 -10.900 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.075 2.123 -9.448 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.736 2.023 -8.280 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.442 3.604 -8.691 1.00 0.00 H new ATOM 146 N PRO A 8 -0.400 2.972 -11.619 1.00 0.00 N ATOM 147 CA PRO A 8 0.333 3.253 -12.854 1.00 0.00 C ATOM 148 C PRO A 8 -0.590 3.759 -13.963 1.00 0.00 C ATOM 149 O PRO A 8 -0.133 4.191 -15.021 1.00 0.00 O ATOM 150 CB PRO A 8 0.943 1.904 -13.237 1.00 0.00 C ATOM 151 CG PRO A 8 0.872 1.063 -12.005 1.00 0.00 C ATOM 152 CD PRO A 8 -0.298 1.564 -11.220 1.00 0.00 C ATOM 0 HA PRO A 8 1.077 4.037 -12.715 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.392 1.444 -14.057 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.974 2.021 -13.572 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.747 0.011 -12.260 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.792 1.144 -11.426 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.207 1.012 -11.458 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.135 1.462 -10.147 1.00 0.00 H new ATOM 160 N SER A 9 -1.895 3.688 -13.715 1.00 0.00 N ATOM 161 CA SER A 9 -2.887 4.184 -14.641 1.00 0.00 C ATOM 162 C SER A 9 -3.436 5.538 -14.180 1.00 0.00 C ATOM 163 O SER A 9 -3.809 6.378 -15.000 1.00 0.00 O ATOM 164 CB SER A 9 -4.016 3.165 -14.755 1.00 0.00 C ATOM 165 OG SER A 9 -3.512 1.890 -15.124 1.00 0.00 O ATOM 0 H SER A 9 -2.286 3.284 -12.864 1.00 0.00 H new ATOM 0 HA SER A 9 -2.423 4.328 -15.617 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.542 3.091 -13.803 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.742 3.502 -15.495 1.00 0.00 H new ATOM 0 HG SER A 9 -4.253 1.252 -15.190 1.00 0.00 H new ATOM 171 N GLY A 10 -3.491 5.743 -12.867 1.00 0.00 N ATOM 172 CA GLY A 10 -3.985 6.998 -12.325 1.00 0.00 C ATOM 173 C GLY A 10 -4.527 6.854 -10.911 1.00 0.00 C ATOM 174 O GLY A 10 -4.782 5.743 -10.446 1.00 0.00 O ATOM 0 H GLY A 10 -3.201 5.061 -12.166 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.180 7.732 -12.328 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.771 7.385 -12.973 1.00 0.00 H new ATOM 178 N ASP A 11 -4.684 7.979 -10.224 1.00 0.00 N ATOM 179 CA ASP A 11 -5.226 8.008 -8.864 1.00 0.00 C ATOM 180 C ASP A 11 -6.674 7.541 -8.821 1.00 0.00 C ATOM 181 O ASP A 11 -7.438 7.740 -9.769 1.00 0.00 O ATOM 182 CB ASP A 11 -5.148 9.428 -8.293 1.00 0.00 C ATOM 183 CG ASP A 11 -6.142 10.373 -8.942 1.00 0.00 C ATOM 184 OD1 ASP A 11 -5.882 10.835 -10.072 1.00 0.00 O ATOM 185 OD2 ASP A 11 -7.194 10.653 -8.327 1.00 0.00 O ATOM 0 H ASP A 11 -4.440 8.899 -10.591 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.623 7.326 -8.264 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.332 9.394 -7.219 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.139 9.817 -8.432 1.00 0.00 H new ATOM 190 N LYS A 12 -7.033 6.900 -7.721 1.00 0.00 N ATOM 191 CA LYS A 12 -8.408 6.506 -7.470 1.00 0.00 C ATOM 192 C LYS A 12 -8.666 6.394 -5.978 1.00 0.00 C ATOM 193 O LYS A 12 -7.834 5.882 -5.234 1.00 0.00 O ATOM 194 CB LYS A 12 -8.701 5.192 -8.132 1.00 0.00 C ATOM 195 CG LYS A 12 -10.188 4.926 -8.243 1.00 0.00 C ATOM 196 CD LYS A 12 -10.474 3.795 -9.196 1.00 0.00 C ATOM 197 CE LYS A 12 -9.992 4.097 -10.608 1.00 0.00 C ATOM 198 NZ LYS A 12 -10.339 3.011 -11.566 1.00 0.00 N ATOM 0 H LYS A 12 -6.382 6.639 -6.980 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.064 7.271 -7.886 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.257 5.181 -9.127 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.231 4.389 -7.565 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.591 4.685 -7.259 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.696 5.828 -8.584 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.990 2.887 -8.835 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.546 3.600 -9.214 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.434 5.034 -10.948 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.911 4.239 -10.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.991 3.260 -12.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.897 2.122 -11.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.372 2.892 -11.596 1.00 0.00 H new ATOM 212 N THR A 13 -9.815 6.867 -5.549 1.00 0.00 N ATOM 213 CA THR A 13 -10.174 6.843 -4.144 1.00 0.00 C ATOM 214 C THR A 13 -10.895 5.561 -3.775 1.00 0.00 C ATOM 215 O THR A 13 -11.859 5.159 -4.429 1.00 0.00 O ATOM 216 CB THR A 13 -11.080 8.029 -3.803 1.00 0.00 C ATOM 217 OG1 THR A 13 -10.395 9.264 -4.060 1.00 0.00 O ATOM 218 CG2 THR A 13 -11.523 7.979 -2.346 1.00 0.00 C ATOM 0 H THR A 13 -10.524 7.277 -6.157 1.00 0.00 H new ATOM 0 HA THR A 13 -9.246 6.904 -3.575 1.00 0.00 H new ATOM 0 HB THR A 13 -11.966 7.969 -4.434 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.045 9.953 -4.310 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.165 8.833 -2.131 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.074 7.056 -2.165 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.647 8.012 -1.698 1.00 0.00 H new ATOM 226 N ILE A 14 -10.410 4.925 -2.731 1.00 0.00 N ATOM 227 CA ILE A 14 -11.066 3.788 -2.155 1.00 0.00 C ATOM 228 C ILE A 14 -11.491 4.118 -0.727 1.00 0.00 C ATOM 229 O ILE A 14 -11.063 5.131 -0.162 1.00 0.00 O ATOM 230 CB ILE A 14 -10.130 2.574 -2.110 1.00 0.00 C ATOM 231 CG1 ILE A 14 -9.005 2.811 -1.121 1.00 0.00 C ATOM 232 CG2 ILE A 14 -9.547 2.271 -3.468 1.00 0.00 C ATOM 233 CD1 ILE A 14 -8.448 1.539 -0.532 1.00 0.00 C ATOM 0 H ILE A 14 -9.544 5.189 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 14 -11.932 3.549 -2.773 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.724 1.717 -1.792 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.202 3.354 -1.619 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.368 3.448 -0.314 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -8.889 1.405 -3.397 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.353 2.058 -4.171 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -8.977 3.131 -3.820 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.647 1.782 0.167 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.239 1.005 -0.006 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.055 0.910 -1.331 1.00 0.00 H new ATOM 245 N GLU A 15 -12.312 3.263 -0.146 1.00 0.00 N ATOM 246 CA GLU A 15 -12.705 3.407 1.247 1.00 0.00 C ATOM 247 C GLU A 15 -12.358 2.138 2.002 1.00 0.00 C ATOM 248 O GLU A 15 -13.082 1.144 1.933 1.00 0.00 O ATOM 249 CB GLU A 15 -14.198 3.703 1.358 1.00 0.00 C ATOM 250 CG GLU A 15 -14.604 5.015 0.707 1.00 0.00 C ATOM 251 CD GLU A 15 -16.087 5.274 0.811 1.00 0.00 C ATOM 252 OE1 GLU A 15 -16.859 4.615 0.085 1.00 0.00 O ATOM 253 OE2 GLU A 15 -16.490 6.141 1.612 1.00 0.00 O ATOM 0 H GLU A 15 -12.722 2.457 -0.618 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.163 4.245 1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -14.757 2.889 0.897 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.479 3.726 2.411 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.061 5.834 1.178 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.313 5.002 -0.343 1.00 0.00 H new ATOM 260 N CYS A 16 -11.251 2.174 2.725 1.00 0.00 N ATOM 261 CA CYS A 16 -10.755 0.988 3.391 1.00 0.00 C ATOM 262 C CYS A 16 -10.948 1.094 4.894 1.00 0.00 C ATOM 263 O CYS A 16 -10.499 2.055 5.524 1.00 0.00 O ATOM 264 CB CYS A 16 -9.284 0.766 3.070 1.00 0.00 C ATOM 265 SG CYS A 16 -8.880 -0.966 2.802 1.00 0.00 S ATOM 0 H CYS A 16 -10.683 3.010 2.864 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.326 0.134 3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.021 1.337 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.676 1.153 3.888 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.747 -1.563 3.949 1.00 0.00 H new ATOM 271 N PRO A 17 -11.669 0.125 5.469 1.00 0.00 N ATOM 272 CA PRO A 17 -11.900 0.043 6.914 1.00 0.00 C ATOM 273 C PRO A 17 -10.611 -0.102 7.717 1.00 0.00 C ATOM 274 O PRO A 17 -9.579 -0.521 7.197 1.00 0.00 O ATOM 275 CB PRO A 17 -12.738 -1.225 7.073 1.00 0.00 C ATOM 276 CG PRO A 17 -13.364 -1.440 5.745 1.00 0.00 C ATOM 277 CD PRO A 17 -12.356 -0.960 4.746 1.00 0.00 C ATOM 0 HA PRO A 17 -12.375 0.951 7.286 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.118 -2.075 7.359 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.493 -1.105 7.850 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.601 -2.492 5.589 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -14.299 -0.886 5.657 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.666 -1.752 4.455 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -12.831 -0.600 3.833 1.00 0.00 H new ATOM 285 N ALA A 18 -10.712 0.202 9.003 1.00 0.00 N ATOM 286 CA ALA A 18 -9.575 0.147 9.918 1.00 0.00 C ATOM 287 C ALA A 18 -9.248 -1.286 10.330 1.00 0.00 C ATOM 288 O ALA A 18 -8.454 -1.512 11.242 1.00 0.00 O ATOM 289 CB ALA A 18 -9.861 0.988 11.152 1.00 0.00 C ATOM 0 H ALA A 18 -11.584 0.494 9.444 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.708 0.548 9.394 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.008 0.942 11.829 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.033 2.023 10.855 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.747 0.603 11.657 1.00 0.00 H new ATOM 295 N ASP A 19 -9.898 -2.248 9.692 1.00 0.00 N ATOM 296 CA ASP A 19 -9.655 -3.659 9.980 1.00 0.00 C ATOM 297 C ASP A 19 -9.500 -4.466 8.693 1.00 0.00 C ATOM 298 O ASP A 19 -9.251 -5.670 8.734 1.00 0.00 O ATOM 299 CB ASP A 19 -10.792 -4.248 10.820 1.00 0.00 C ATOM 300 CG ASP A 19 -12.051 -4.500 10.013 1.00 0.00 C ATOM 301 OD1 ASP A 19 -12.798 -3.535 9.747 1.00 0.00 O ATOM 302 OD2 ASP A 19 -12.306 -5.667 9.648 1.00 0.00 O ATOM 0 H ASP A 19 -10.599 -2.080 8.970 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.725 -3.720 10.546 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.459 -5.185 11.267 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.022 -3.567 11.640 1.00 0.00 H new ATOM 307 N THR A 20 -9.646 -3.803 7.556 1.00 0.00 N ATOM 308 CA THR A 20 -9.631 -4.473 6.267 1.00 0.00 C ATOM 309 C THR A 20 -8.548 -3.889 5.368 1.00 0.00 C ATOM 310 O THR A 20 -8.498 -2.680 5.162 1.00 0.00 O ATOM 311 CB THR A 20 -11.010 -4.348 5.591 1.00 0.00 C ATOM 312 OG1 THR A 20 -11.978 -5.121 6.316 1.00 0.00 O ATOM 313 CG2 THR A 20 -10.962 -4.793 4.138 1.00 0.00 C ATOM 0 H THR A 20 -9.777 -2.793 7.502 1.00 0.00 H new ATOM 0 HA THR A 20 -9.409 -5.528 6.428 1.00 0.00 H new ATOM 0 HB THR A 20 -11.300 -3.297 5.605 1.00 0.00 H new ATOM 0 HG1 THR A 20 -12.854 -5.037 5.884 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.952 -4.691 3.693 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.253 -4.172 3.591 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.647 -5.835 4.087 1.00 0.00 H new ATOM 321 N TYR A 21 -7.712 -4.762 4.814 1.00 0.00 N ATOM 322 CA TYR A 21 -6.524 -4.340 4.073 1.00 0.00 C ATOM 323 C TYR A 21 -6.871 -3.613 2.772 1.00 0.00 C ATOM 324 O TYR A 21 -7.858 -3.937 2.109 1.00 0.00 O ATOM 325 CB TYR A 21 -5.614 -5.543 3.794 1.00 0.00 C ATOM 326 CG TYR A 21 -6.345 -6.812 3.401 1.00 0.00 C ATOM 327 CD1 TYR A 21 -7.201 -6.841 2.308 1.00 0.00 C ATOM 328 CD2 TYR A 21 -6.178 -7.982 4.130 1.00 0.00 C ATOM 329 CE1 TYR A 21 -7.867 -7.995 1.953 1.00 0.00 C ATOM 330 CE2 TYR A 21 -6.840 -9.142 3.778 1.00 0.00 C ATOM 331 CZ TYR A 21 -7.683 -9.142 2.689 1.00 0.00 C ATOM 332 OH TYR A 21 -8.345 -10.294 2.331 1.00 0.00 O ATOM 0 H TYR A 21 -7.835 -5.773 4.864 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.991 -3.626 4.701 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.919 -5.279 2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.017 -5.744 4.684 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.348 -5.944 1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.520 -7.985 4.986 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.530 -7.998 1.101 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.697 -10.044 4.354 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.492 -10.299 1.362 1.00 0.00 H new ATOM 342 N ILE A 22 -6.035 -2.626 2.433 1.00 0.00 N ATOM 343 CA ILE A 22 -6.284 -1.686 1.334 1.00 0.00 C ATOM 344 C ILE A 22 -6.796 -2.372 0.072 1.00 0.00 C ATOM 345 O ILE A 22 -7.762 -1.911 -0.516 1.00 0.00 O ATOM 346 CB ILE A 22 -5.006 -0.877 1.001 1.00 0.00 C ATOM 347 CG1 ILE A 22 -4.586 -0.079 2.243 1.00 0.00 C ATOM 348 CG2 ILE A 22 -5.261 0.048 -0.185 1.00 0.00 C ATOM 349 CD1 ILE A 22 -3.241 0.623 2.168 1.00 0.00 C ATOM 0 H ILE A 22 -5.155 -2.455 2.920 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.066 -1.012 1.683 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.199 -1.555 0.724 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.352 0.670 2.444 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.571 -0.757 3.096 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.355 0.611 -0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.544 -0.545 -1.055 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.067 0.740 0.060 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.054 1.153 3.102 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.455 -0.114 2.005 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.248 1.335 1.343 1.00 0.00 H new ATOM 361 N LEU A 23 -6.179 -3.492 -0.313 1.00 0.00 N ATOM 362 CA LEU A 23 -6.464 -4.121 -1.608 1.00 0.00 C ATOM 363 C LEU A 23 -7.940 -4.478 -1.792 1.00 0.00 C ATOM 364 O LEU A 23 -8.423 -4.512 -2.918 1.00 0.00 O ATOM 365 CB LEU A 23 -5.586 -5.357 -1.846 1.00 0.00 C ATOM 366 CG LEU A 23 -5.708 -6.492 -0.826 1.00 0.00 C ATOM 367 CD1 LEU A 23 -6.822 -7.452 -1.217 1.00 0.00 C ATOM 368 CD2 LEU A 23 -4.386 -7.231 -0.702 1.00 0.00 C ATOM 0 H LEU A 23 -5.482 -3.981 0.249 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.219 -3.368 -2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.822 -5.758 -2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.545 -5.035 -1.874 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.958 -6.060 0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.890 -8.250 -0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.769 -6.913 -1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.606 -7.881 -2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.486 -8.036 0.026 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.111 -7.650 -1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.611 -6.538 -0.373 1.00 0.00 H new ATOM 380 N ASP A 24 -8.652 -4.725 -0.697 1.00 0.00 N ATOM 381 CA ASP A 24 -10.071 -5.088 -0.777 1.00 0.00 C ATOM 382 C ASP A 24 -10.872 -3.917 -1.319 1.00 0.00 C ATOM 383 O ASP A 24 -11.632 -4.042 -2.278 1.00 0.00 O ATOM 384 CB ASP A 24 -10.595 -5.477 0.604 1.00 0.00 C ATOM 385 CG ASP A 24 -12.033 -5.963 0.576 1.00 0.00 C ATOM 386 OD1 ASP A 24 -12.257 -7.156 0.287 1.00 0.00 O ATOM 387 OD2 ASP A 24 -12.943 -5.160 0.864 1.00 0.00 O ATOM 0 H ASP A 24 -8.278 -4.682 0.251 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.179 -5.940 -1.448 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.961 -6.259 1.020 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.520 -4.618 1.270 1.00 0.00 H new ATOM 392 N ALA A 25 -10.666 -2.772 -0.705 1.00 0.00 N ATOM 393 CA ALA A 25 -11.282 -1.534 -1.145 1.00 0.00 C ATOM 394 C ALA A 25 -10.631 -1.055 -2.435 1.00 0.00 C ATOM 395 O ALA A 25 -11.267 -0.408 -3.266 1.00 0.00 O ATOM 396 CB ALA A 25 -11.160 -0.497 -0.049 1.00 0.00 C ATOM 0 H ALA A 25 -10.067 -2.671 0.114 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.340 -1.700 -1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.622 0.434 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.663 -0.856 0.849 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.107 -0.322 0.171 1.00 0.00 H new ATOM 402 N ALA A 26 -9.361 -1.391 -2.590 1.00 0.00 N ATOM 403 CA ALA A 26 -8.591 -1.029 -3.765 1.00 0.00 C ATOM 404 C ALA A 26 -9.248 -1.572 -5.031 1.00 0.00 C ATOM 405 O ALA A 26 -9.509 -0.831 -5.982 1.00 0.00 O ATOM 406 CB ALA A 26 -7.179 -1.563 -3.646 1.00 0.00 C ATOM 0 H ALA A 26 -8.834 -1.925 -1.900 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.558 0.058 -3.832 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.609 -1.286 -4.533 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.703 -1.139 -2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.207 -2.649 -3.557 1.00 0.00 H new ATOM 412 N GLU A 27 -9.536 -2.870 -5.034 1.00 0.00 N ATOM 413 CA GLU A 27 -10.160 -3.505 -6.177 1.00 0.00 C ATOM 414 C GLU A 27 -11.610 -3.057 -6.312 1.00 0.00 C ATOM 415 O GLU A 27 -12.141 -2.973 -7.420 1.00 0.00 O ATOM 416 CB GLU A 27 -10.075 -5.020 -6.064 1.00 0.00 C ATOM 417 CG GLU A 27 -10.535 -5.574 -4.729 1.00 0.00 C ATOM 418 CD GLU A 27 -11.197 -6.925 -4.876 1.00 0.00 C ATOM 419 OE1 GLU A 27 -10.482 -7.948 -4.865 1.00 0.00 O ATOM 420 OE2 GLU A 27 -12.435 -6.973 -5.038 1.00 0.00 O ATOM 0 H GLU A 27 -9.345 -3.499 -4.254 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.621 -3.200 -7.074 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.677 -5.466 -6.856 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.044 -5.328 -6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.680 -5.660 -4.058 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.234 -4.876 -4.268 1.00 0.00 H new ATOM 427 N GLU A 28 -12.241 -2.773 -5.176 1.00 0.00 N ATOM 428 CA GLU A 28 -13.590 -2.219 -5.156 1.00 0.00 C ATOM 429 C GLU A 28 -13.636 -0.959 -6.003 1.00 0.00 C ATOM 430 O GLU A 28 -14.534 -0.764 -6.827 1.00 0.00 O ATOM 431 CB GLU A 28 -13.982 -1.868 -3.725 1.00 0.00 C ATOM 432 CG GLU A 28 -15.472 -1.973 -3.448 1.00 0.00 C ATOM 433 CD GLU A 28 -15.997 -3.385 -3.601 1.00 0.00 C ATOM 434 OE1 GLU A 28 -16.365 -3.769 -4.731 1.00 0.00 O ATOM 435 OE2 GLU A 28 -16.060 -4.113 -2.590 1.00 0.00 O ATOM 0 H GLU A 28 -11.835 -2.919 -4.252 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.284 -2.959 -5.556 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -13.449 -2.528 -3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -13.654 -0.852 -3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -15.675 -1.622 -2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -16.011 -1.314 -4.128 1.00 0.00 H new ATOM 442 N ALA A 29 -12.645 -0.111 -5.780 1.00 0.00 N ATOM 443 CA ALA A 29 -12.498 1.134 -6.538 1.00 0.00 C ATOM 444 C ALA A 29 -12.182 0.868 -8.005 1.00 0.00 C ATOM 445 O ALA A 29 -12.540 1.660 -8.876 1.00 0.00 O ATOM 446 CB ALA A 29 -11.413 1.988 -5.926 1.00 0.00 C ATOM 0 H ALA A 29 -11.922 -0.259 -5.076 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.450 1.663 -6.492 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.311 2.911 -6.497 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.675 2.226 -4.895 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.468 1.444 -5.944 1.00 0.00 H new ATOM 452 N GLY A 30 -11.525 -0.249 -8.283 1.00 0.00 N ATOM 453 CA GLY A 30 -11.248 -0.608 -9.658 1.00 0.00 C ATOM 454 C GLY A 30 -9.775 -0.567 -10.007 1.00 0.00 C ATOM 455 O GLY A 30 -9.419 -0.405 -11.173 1.00 0.00 O ATOM 0 H GLY A 30 -11.181 -0.909 -7.586 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.631 -1.611 -9.848 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.789 0.070 -10.318 1.00 0.00 H new ATOM 459 N LEU A 31 -8.913 -0.687 -9.011 1.00 0.00 N ATOM 460 CA LEU A 31 -7.479 -0.671 -9.260 1.00 0.00 C ATOM 461 C LEU A 31 -6.988 -2.056 -9.649 1.00 0.00 C ATOM 462 O LEU A 31 -7.460 -3.062 -9.117 1.00 0.00 O ATOM 463 CB LEU A 31 -6.739 -0.216 -8.014 1.00 0.00 C ATOM 464 CG LEU A 31 -7.440 0.866 -7.208 1.00 0.00 C ATOM 465 CD1 LEU A 31 -6.581 1.250 -6.038 1.00 0.00 C ATOM 466 CD2 LEU A 31 -7.755 2.083 -8.059 1.00 0.00 C ATOM 0 H LEU A 31 -9.176 -0.796 -8.032 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.284 0.022 -10.079 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.578 -1.080 -7.370 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.755 0.151 -8.308 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.390 0.468 -6.850 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.081 2.026 -5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.414 0.377 -5.407 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.623 1.627 -6.398 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.256 2.834 -7.448 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.829 2.498 -8.458 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.407 1.792 -8.883 1.00 0.00 H new ATOM 478 N ASP A 32 -6.035 -2.102 -10.561 1.00 0.00 N ATOM 479 CA ASP A 32 -5.418 -3.357 -10.972 1.00 0.00 C ATOM 480 C ASP A 32 -4.303 -3.716 -9.996 1.00 0.00 C ATOM 481 O ASP A 32 -3.136 -3.836 -10.360 1.00 0.00 O ATOM 482 CB ASP A 32 -4.883 -3.227 -12.402 1.00 0.00 C ATOM 483 CG ASP A 32 -4.308 -4.516 -12.957 1.00 0.00 C ATOM 484 OD1 ASP A 32 -5.093 -5.397 -13.366 1.00 0.00 O ATOM 485 OD2 ASP A 32 -3.064 -4.641 -13.021 1.00 0.00 O ATOM 0 H ASP A 32 -5.666 -1.279 -11.037 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.158 -4.157 -10.959 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.689 -2.889 -13.053 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.112 -2.457 -12.424 1.00 0.00 H new ATOM 490 N LEU A 33 -4.672 -3.836 -8.733 1.00 0.00 N ATOM 491 CA LEU A 33 -3.728 -4.162 -7.684 1.00 0.00 C ATOM 492 C LEU A 33 -3.639 -5.675 -7.510 1.00 0.00 C ATOM 493 O LEU A 33 -4.654 -6.341 -7.298 1.00 0.00 O ATOM 494 CB LEU A 33 -4.168 -3.490 -6.386 1.00 0.00 C ATOM 495 CG LEU A 33 -3.044 -3.061 -5.446 1.00 0.00 C ATOM 496 CD1 LEU A 33 -3.582 -2.063 -4.444 1.00 0.00 C ATOM 497 CD2 LEU A 33 -2.436 -4.260 -4.730 1.00 0.00 C ATOM 0 H LEU A 33 -5.631 -3.710 -8.409 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.738 -3.795 -7.954 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.762 -2.611 -6.637 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.824 -4.175 -5.849 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.254 -2.595 -6.035 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.781 -1.755 -3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.969 -1.191 -4.971 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.384 -2.523 -3.867 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.639 -3.922 -4.068 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.206 -4.763 -4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.028 -4.954 -5.465 1.00 0.00 H new ATOM 509 N PRO A 34 -2.425 -6.230 -7.624 1.00 0.00 N ATOM 510 CA PRO A 34 -2.189 -7.677 -7.512 1.00 0.00 C ATOM 511 C PRO A 34 -2.472 -8.229 -6.113 1.00 0.00 C ATOM 512 O PRO A 34 -2.064 -7.650 -5.108 1.00 0.00 O ATOM 513 CB PRO A 34 -0.698 -7.817 -7.839 1.00 0.00 C ATOM 514 CG PRO A 34 -0.119 -6.485 -7.515 1.00 0.00 C ATOM 515 CD PRO A 34 -1.175 -5.492 -7.881 1.00 0.00 C ATOM 0 HA PRO A 34 -2.851 -8.239 -8.171 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.234 -8.606 -7.247 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.544 -8.072 -8.887 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.137 -6.415 -6.458 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.798 -6.308 -8.077 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.107 -4.589 -7.275 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.095 -5.183 -8.923 1.00 0.00 H new ATOM 523 N TYR A 35 -3.163 -9.357 -6.068 1.00 0.00 N ATOM 524 CA TYR A 35 -3.463 -10.040 -4.818 1.00 0.00 C ATOM 525 C TYR A 35 -3.120 -11.520 -4.947 1.00 0.00 C ATOM 526 O TYR A 35 -3.345 -12.119 -6.001 1.00 0.00 O ATOM 527 CB TYR A 35 -4.947 -9.859 -4.474 1.00 0.00 C ATOM 528 CG TYR A 35 -5.451 -10.772 -3.379 1.00 0.00 C ATOM 529 CD1 TYR A 35 -5.166 -10.518 -2.044 1.00 0.00 C ATOM 530 CD2 TYR A 35 -6.219 -11.889 -3.684 1.00 0.00 C ATOM 531 CE1 TYR A 35 -5.628 -11.352 -1.046 1.00 0.00 C ATOM 532 CE2 TYR A 35 -6.685 -12.726 -2.692 1.00 0.00 C ATOM 533 CZ TYR A 35 -6.388 -12.455 -1.376 1.00 0.00 C ATOM 534 OH TYR A 35 -6.850 -13.290 -0.386 1.00 0.00 O ATOM 0 H TYR A 35 -3.532 -9.825 -6.896 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.864 -9.612 -4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.114 -8.825 -4.173 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.539 -10.029 -5.373 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.573 -9.654 -1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.455 -12.105 -4.715 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.396 -11.142 -0.012 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.280 -13.590 -2.947 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.369 -14.018 -0.788 1.00 0.00 H new ATOM 544 N SER A 36 -2.582 -12.112 -3.885 1.00 0.00 N ATOM 545 CA SER A 36 -2.189 -13.511 -3.935 1.00 0.00 C ATOM 546 C SER A 36 -2.303 -14.192 -2.566 1.00 0.00 C ATOM 547 O SER A 36 -3.275 -14.900 -2.300 1.00 0.00 O ATOM 548 CB SER A 36 -0.760 -13.631 -4.481 1.00 0.00 C ATOM 549 OG SER A 36 -0.368 -14.985 -4.623 1.00 0.00 O ATOM 0 H SER A 36 -2.411 -11.650 -2.992 1.00 0.00 H new ATOM 0 HA SER A 36 -2.877 -14.027 -4.605 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.696 -13.130 -5.447 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.069 -13.120 -3.810 1.00 0.00 H new ATOM 0 HG SER A 36 0.546 -15.026 -4.974 1.00 0.00 H new ATOM 555 N CYS A 37 -1.330 -13.961 -1.691 1.00 0.00 N ATOM 556 CA CYS A 37 -1.210 -14.743 -0.465 1.00 0.00 C ATOM 557 C CYS A 37 -2.134 -14.249 0.640 1.00 0.00 C ATOM 558 O CYS A 37 -2.651 -15.053 1.417 1.00 0.00 O ATOM 559 CB CYS A 37 0.231 -14.718 0.037 1.00 0.00 C ATOM 560 SG CYS A 37 0.827 -13.057 0.438 1.00 0.00 S ATOM 0 H CYS A 37 -0.616 -13.242 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.507 -15.762 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.310 -15.347 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.880 -15.155 -0.722 1.00 0.00 H new ATOM 565 N ARG A 38 -2.301 -12.920 0.723 1.00 0.00 N ATOM 566 CA ARG A 38 -3.122 -12.287 1.762 1.00 0.00 C ATOM 567 C ARG A 38 -2.396 -12.325 3.113 1.00 0.00 C ATOM 568 O ARG A 38 -2.890 -11.813 4.119 1.00 0.00 O ATOM 569 CB ARG A 38 -4.494 -12.979 1.854 1.00 0.00 C ATOM 570 CG ARG A 38 -5.456 -12.377 2.867 1.00 0.00 C ATOM 571 CD ARG A 38 -6.740 -13.186 2.936 1.00 0.00 C ATOM 572 NE ARG A 38 -7.618 -12.756 4.025 1.00 0.00 N ATOM 573 CZ ARG A 38 -8.899 -13.102 4.120 1.00 0.00 C ATOM 574 NH1 ARG A 38 -9.460 -13.841 3.174 1.00 0.00 N ATOM 575 NH2 ARG A 38 -9.620 -12.702 5.159 1.00 0.00 N ATOM 0 H ARG A 38 -1.873 -12.259 0.075 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.285 -11.243 1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -4.963 -12.952 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.338 -14.028 2.104 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.986 -12.348 3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.684 -11.347 2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.272 -13.098 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.495 -14.240 3.067 1.00 0.00 H new ATOM 0 HE ARG A 38 -7.226 -12.157 4.752 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.909 -14.146 2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.442 -14.105 3.249 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.192 -12.129 5.886 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -10.602 -12.968 5.231 1.00 0.00 H new ATOM 589 N ALA A 39 -1.204 -12.911 3.126 1.00 0.00 N ATOM 590 CA ALA A 39 -0.458 -13.098 4.364 1.00 0.00 C ATOM 591 C ALA A 39 0.865 -12.340 4.349 1.00 0.00 C ATOM 592 O ALA A 39 1.519 -12.198 5.382 1.00 0.00 O ATOM 593 CB ALA A 39 -0.217 -14.579 4.616 1.00 0.00 C ATOM 0 H ALA A 39 -0.734 -13.265 2.293 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.060 -12.691 5.176 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.341 -14.704 5.544 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.174 -15.095 4.696 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.355 -15.000 3.789 1.00 0.00 H new ATOM 599 N GLY A 40 1.261 -11.863 3.177 1.00 0.00 N ATOM 600 CA GLY A 40 2.489 -11.101 3.068 1.00 0.00 C ATOM 601 C GLY A 40 3.684 -11.973 2.739 1.00 0.00 C ATOM 602 O GLY A 40 4.749 -11.834 3.339 1.00 0.00 O ATOM 0 H GLY A 40 0.755 -11.990 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.374 -10.341 2.295 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.673 -10.577 4.006 1.00 0.00 H new ATOM 606 N ALA A 41 3.509 -12.878 1.786 1.00 0.00 N ATOM 607 CA ALA A 41 4.575 -13.794 1.399 1.00 0.00 C ATOM 608 C ALA A 41 5.491 -13.162 0.359 1.00 0.00 C ATOM 609 O ALA A 41 6.549 -13.705 0.033 1.00 0.00 O ATOM 610 CB ALA A 41 3.987 -15.092 0.869 1.00 0.00 C ATOM 0 H ALA A 41 2.640 -12.998 1.266 1.00 0.00 H new ATOM 0 HA ALA A 41 5.172 -14.013 2.284 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.794 -15.767 0.584 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.380 -15.560 1.644 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.365 -14.881 -0.001 1.00 0.00 H new ATOM 616 N CYS A 42 5.080 -12.013 -0.152 1.00 0.00 N ATOM 617 CA CYS A 42 5.850 -11.292 -1.149 1.00 0.00 C ATOM 618 C CYS A 42 5.738 -9.792 -0.905 1.00 0.00 C ATOM 619 O CYS A 42 5.131 -9.361 0.078 1.00 0.00 O ATOM 620 CB CYS A 42 5.340 -11.646 -2.544 1.00 0.00 C ATOM 621 SG CYS A 42 3.568 -11.359 -2.766 1.00 0.00 S ATOM 0 H CYS A 42 4.207 -11.556 0.112 1.00 0.00 H new ATOM 0 HA CYS A 42 6.899 -11.578 -1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.889 -11.060 -3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.557 -12.695 -2.745 1.00 0.00 H new ATOM 626 N SER A 43 6.348 -9.001 -1.776 1.00 0.00 N ATOM 627 CA SER A 43 6.289 -7.553 -1.659 1.00 0.00 C ATOM 628 C SER A 43 6.088 -6.898 -3.020 1.00 0.00 C ATOM 629 O SER A 43 6.225 -5.684 -3.156 1.00 0.00 O ATOM 630 CB SER A 43 7.565 -7.024 -1.008 1.00 0.00 C ATOM 631 OG SER A 43 7.717 -7.547 0.298 1.00 0.00 O ATOM 0 H SER A 43 6.890 -9.339 -2.572 1.00 0.00 H new ATOM 0 HA SER A 43 5.435 -7.301 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.428 -7.295 -1.616 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.533 -5.935 -0.967 1.00 0.00 H new ATOM 0 HG SER A 43 8.551 -7.213 0.689 1.00 0.00 H new ATOM 637 N SER A 44 5.752 -7.704 -4.019 1.00 0.00 N ATOM 638 CA SER A 44 5.501 -7.195 -5.362 1.00 0.00 C ATOM 639 C SER A 44 4.193 -6.412 -5.389 1.00 0.00 C ATOM 640 O SER A 44 4.009 -5.485 -6.177 1.00 0.00 O ATOM 641 CB SER A 44 5.440 -8.359 -6.348 1.00 0.00 C ATOM 642 OG SER A 44 6.557 -9.218 -6.178 1.00 0.00 O ATOM 0 H SER A 44 5.647 -8.714 -3.925 1.00 0.00 H new ATOM 0 HA SER A 44 6.312 -6.526 -5.650 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.517 -8.920 -6.200 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.420 -7.977 -7.369 1.00 0.00 H new ATOM 0 HG SER A 44 6.500 -9.959 -6.817 1.00 0.00 H new ATOM 648 N CYS A 45 3.305 -6.790 -4.496 1.00 0.00 N ATOM 649 CA CYS A 45 1.998 -6.176 -4.368 1.00 0.00 C ATOM 650 C CYS A 45 2.016 -5.059 -3.330 1.00 0.00 C ATOM 651 O CYS A 45 0.969 -4.602 -2.875 1.00 0.00 O ATOM 652 CB CYS A 45 1.042 -7.274 -3.943 1.00 0.00 C ATOM 653 SG CYS A 45 1.938 -8.717 -3.321 1.00 0.00 S ATOM 0 H CYS A 45 3.471 -7.543 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 45 1.692 -5.727 -5.313 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.372 -6.897 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.420 -7.566 -4.789 1.00 0.00 H new ATOM 658 N ALA A 46 3.208 -4.620 -2.959 1.00 0.00 N ATOM 659 CA ALA A 46 3.348 -3.664 -1.877 1.00 0.00 C ATOM 660 C ALA A 46 3.103 -2.237 -2.342 1.00 0.00 C ATOM 661 O ALA A 46 3.903 -1.675 -3.097 1.00 0.00 O ATOM 662 CB ALA A 46 4.732 -3.785 -1.255 1.00 0.00 C ATOM 0 H ALA A 46 4.086 -4.909 -3.389 1.00 0.00 H new ATOM 0 HA ALA A 46 2.590 -3.896 -1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.830 -3.064 -0.443 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.868 -4.793 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.490 -3.584 -2.012 1.00 0.00 H new ATOM 668 N GLY A 47 2.016 -1.646 -1.847 1.00 0.00 N ATOM 669 CA GLY A 47 1.716 -0.258 -2.131 1.00 0.00 C ATOM 670 C GLY A 47 2.689 0.670 -1.444 1.00 0.00 C ATOM 671 O GLY A 47 3.527 0.225 -0.673 1.00 0.00 O ATOM 0 H GLY A 47 1.334 -2.113 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.750 -0.090 -3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.701 -0.030 -1.804 1.00 0.00 H new ATOM 675 N LYS A 48 2.607 1.956 -1.726 1.00 0.00 N ATOM 676 CA LYS A 48 3.511 2.925 -1.132 1.00 0.00 C ATOM 677 C LYS A 48 2.756 4.094 -0.503 1.00 0.00 C ATOM 678 O LYS A 48 1.979 4.772 -1.164 1.00 0.00 O ATOM 679 CB LYS A 48 4.502 3.402 -2.194 1.00 0.00 C ATOM 680 CG LYS A 48 5.801 2.683 -2.144 1.00 0.00 C ATOM 681 CD LYS A 48 5.600 1.234 -2.453 1.00 0.00 C ATOM 682 CE LYS A 48 6.363 0.413 -1.477 1.00 0.00 C ATOM 683 NZ LYS A 48 6.442 -1.004 -1.912 1.00 0.00 N ATOM 0 H LYS A 48 1.921 2.356 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 48 4.060 2.445 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.059 3.271 -3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.679 4.470 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.496 3.122 -2.860 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.248 2.793 -1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.540 0.984 -2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.934 1.017 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.369 0.818 -1.365 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.886 0.470 -0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.291 -1.627 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.710 -1.189 -2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.380 -1.190 -2.321 1.00 0.00 H new ATOM 697 N VAL A 49 2.998 4.313 0.787 1.00 0.00 N ATOM 698 CA VAL A 49 2.337 5.378 1.535 1.00 0.00 C ATOM 699 C VAL A 49 2.767 6.749 1.015 1.00 0.00 C ATOM 700 O VAL A 49 3.805 7.283 1.393 1.00 0.00 O ATOM 701 CB VAL A 49 2.612 5.266 3.072 1.00 0.00 C ATOM 702 CG1 VAL A 49 2.189 6.532 3.808 1.00 0.00 C ATOM 703 CG2 VAL A 49 1.875 4.083 3.649 1.00 0.00 C ATOM 0 H VAL A 49 3.654 3.761 1.340 1.00 0.00 H new ATOM 0 HA VAL A 49 1.264 5.265 1.383 1.00 0.00 H new ATOM 0 HB VAL A 49 3.686 5.132 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.394 6.420 4.873 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.748 7.383 3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.122 6.700 3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.075 4.016 4.718 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.804 4.207 3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.213 3.170 3.159 1.00 0.00 H new ATOM 713 N ALA A 50 1.959 7.302 0.129 1.00 0.00 N ATOM 714 CA ALA A 50 2.243 8.592 -0.466 1.00 0.00 C ATOM 715 C ALA A 50 1.793 9.709 0.459 1.00 0.00 C ATOM 716 O ALA A 50 2.411 10.772 0.530 1.00 0.00 O ATOM 717 CB ALA A 50 1.524 8.695 -1.793 1.00 0.00 C ATOM 0 H ALA A 50 1.093 6.872 -0.196 1.00 0.00 H new ATOM 0 HA ALA A 50 3.317 8.688 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.734 9.664 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.869 7.902 -2.456 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.450 8.594 -1.634 1.00 0.00 H new ATOM 723 N ALA A 51 0.702 9.454 1.157 1.00 0.00 N ATOM 724 CA ALA A 51 0.126 10.404 2.076 1.00 0.00 C ATOM 725 C ALA A 51 -0.572 9.665 3.194 1.00 0.00 C ATOM 726 O ALA A 51 -0.721 8.444 3.125 1.00 0.00 O ATOM 727 CB ALA A 51 -0.871 11.279 1.349 1.00 0.00 C ATOM 0 H ALA A 51 0.191 8.573 1.098 1.00 0.00 H new ATOM 0 HA ALA A 51 0.917 11.029 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.304 11.995 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.366 11.815 0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.662 10.658 0.930 1.00 0.00 H new ATOM 733 N GLY A 52 -1.013 10.405 4.196 1.00 0.00 N ATOM 734 CA GLY A 52 -1.768 9.825 5.286 1.00 0.00 C ATOM 735 C GLY A 52 -1.020 8.716 5.985 1.00 0.00 C ATOM 736 O GLY A 52 0.212 8.696 5.990 1.00 0.00 O ATOM 0 H GLY A 52 -0.860 11.410 4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.013 10.604 6.008 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.712 9.437 4.903 1.00 0.00 H new ATOM 740 N THR A 53 -1.751 7.784 6.575 1.00 0.00 N ATOM 741 CA THR A 53 -1.129 6.656 7.236 1.00 0.00 C ATOM 742 C THR A 53 -1.909 5.374 7.002 1.00 0.00 C ATOM 743 O THR A 53 -3.088 5.394 6.638 1.00 0.00 O ATOM 744 CB THR A 53 -0.996 6.860 8.754 1.00 0.00 C ATOM 745 OG1 THR A 53 -2.292 7.030 9.341 1.00 0.00 O ATOM 746 CG2 THR A 53 -0.127 8.065 9.082 1.00 0.00 C ATOM 0 H THR A 53 -2.770 7.789 6.608 1.00 0.00 H new ATOM 0 HA THR A 53 -0.134 6.577 6.798 1.00 0.00 H new ATOM 0 HB THR A 53 -0.517 5.972 9.167 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.542 6.214 9.823 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.055 8.178 10.164 1.00 0.00 H new ATOM 0 HG22 THR A 53 0.870 7.919 8.666 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.572 8.962 8.652 1.00 0.00 H new ATOM 754 N VAL A 54 -1.230 4.269 7.234 1.00 0.00 N ATOM 755 CA VAL A 54 -1.792 2.939 7.102 1.00 0.00 C ATOM 756 C VAL A 54 -1.227 2.071 8.225 1.00 0.00 C ATOM 757 O VAL A 54 -0.321 2.506 8.935 1.00 0.00 O ATOM 758 CB VAL A 54 -1.402 2.305 5.765 1.00 0.00 C ATOM 759 CG1 VAL A 54 -1.939 3.109 4.587 1.00 0.00 C ATOM 760 CG2 VAL A 54 0.106 2.185 5.704 1.00 0.00 C ATOM 0 H VAL A 54 -0.253 4.270 7.525 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.879 3.009 7.153 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.849 1.313 5.696 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.643 2.629 3.654 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.027 3.154 4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.532 4.120 4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.397 1.734 4.755 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.553 3.175 5.788 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.455 1.559 6.525 1.00 0.00 H new ATOM 770 N ASP A 55 -1.742 0.864 8.392 1.00 0.00 N ATOM 771 CA ASP A 55 -1.166 -0.060 9.361 1.00 0.00 C ATOM 772 C ASP A 55 -0.406 -1.182 8.665 1.00 0.00 C ATOM 773 O ASP A 55 -0.998 -2.162 8.218 1.00 0.00 O ATOM 774 CB ASP A 55 -2.244 -0.652 10.267 1.00 0.00 C ATOM 775 CG ASP A 55 -1.671 -1.658 11.246 1.00 0.00 C ATOM 776 OD1 ASP A 55 -0.944 -1.244 12.176 1.00 0.00 O ATOM 777 OD2 ASP A 55 -1.928 -2.870 11.081 1.00 0.00 O ATOM 0 H ASP A 55 -2.546 0.503 7.879 1.00 0.00 H new ATOM 0 HA ASP A 55 -0.467 0.509 9.974 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.736 0.150 10.817 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.007 -1.134 9.656 1.00 0.00 H new ATOM 782 N GLN A 56 0.902 -1.007 8.549 1.00 0.00 N ATOM 783 CA GLN A 56 1.786 -2.043 8.029 1.00 0.00 C ATOM 784 C GLN A 56 2.999 -2.201 8.936 1.00 0.00 C ATOM 785 O GLN A 56 4.141 -2.215 8.486 1.00 0.00 O ATOM 786 CB GLN A 56 2.194 -1.727 6.590 1.00 0.00 C ATOM 787 CG GLN A 56 2.148 -0.252 6.259 1.00 0.00 C ATOM 788 CD GLN A 56 3.193 0.589 6.938 1.00 0.00 C ATOM 789 OE1 GLN A 56 3.027 1.029 8.078 1.00 0.00 O ATOM 790 NE2 GLN A 56 4.238 0.877 6.203 1.00 0.00 N ATOM 0 H GLN A 56 1.381 -0.146 8.812 1.00 0.00 H new ATOM 0 HA GLN A 56 1.252 -2.993 8.016 1.00 0.00 H new ATOM 0 HB2 GLN A 56 3.204 -2.098 6.417 1.00 0.00 H new ATOM 0 HB3 GLN A 56 1.536 -2.265 5.908 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.254 -0.134 5.181 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.164 0.134 6.526 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.326 0.485 5.265 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.964 1.493 6.568 1.00 0.00 H new ATOM 799 N SER A 57 2.722 -2.322 10.224 1.00 0.00 N ATOM 800 CA SER A 57 3.755 -2.442 11.235 1.00 0.00 C ATOM 801 C SER A 57 4.410 -3.824 11.187 1.00 0.00 C ATOM 802 O SER A 57 5.638 -3.942 11.210 1.00 0.00 O ATOM 803 CB SER A 57 3.139 -2.186 12.610 1.00 0.00 C ATOM 804 OG SER A 57 2.347 -1.004 12.595 1.00 0.00 O ATOM 0 H SER A 57 1.773 -2.340 10.597 1.00 0.00 H new ATOM 0 HA SER A 57 4.533 -1.703 11.041 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.525 -3.037 12.903 1.00 0.00 H new ATOM 0 HB3 SER A 57 3.928 -2.091 13.356 1.00 0.00 H new ATOM 0 HG SER A 57 1.408 -1.241 12.446 1.00 0.00 H new ATOM 810 N ASP A 58 3.586 -4.865 11.109 1.00 0.00 N ATOM 811 CA ASP A 58 4.083 -6.237 11.018 1.00 0.00 C ATOM 812 C ASP A 58 4.050 -6.702 9.564 1.00 0.00 C ATOM 813 O ASP A 58 3.486 -7.746 9.226 1.00 0.00 O ATOM 814 CB ASP A 58 3.271 -7.181 11.925 1.00 0.00 C ATOM 815 CG ASP A 58 1.803 -7.296 11.542 1.00 0.00 C ATOM 816 OD1 ASP A 58 1.072 -6.290 11.646 1.00 0.00 O ATOM 817 OD2 ASP A 58 1.369 -8.401 11.155 1.00 0.00 O ATOM 0 H ASP A 58 2.569 -4.786 11.107 1.00 0.00 H new ATOM 0 HA ASP A 58 5.115 -6.261 11.368 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.722 -8.173 11.896 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.341 -6.829 12.954 1.00 0.00 H new ATOM 822 N GLN A 59 4.686 -5.910 8.714 1.00 0.00 N ATOM 823 CA GLN A 59 4.647 -6.122 7.276 1.00 0.00 C ATOM 824 C GLN A 59 5.490 -7.335 6.852 1.00 0.00 C ATOM 825 O GLN A 59 4.971 -8.448 6.735 1.00 0.00 O ATOM 826 CB GLN A 59 5.104 -4.845 6.560 1.00 0.00 C ATOM 827 CG GLN A 59 5.067 -4.949 5.051 1.00 0.00 C ATOM 828 CD GLN A 59 5.192 -3.606 4.352 1.00 0.00 C ATOM 829 OE1 GLN A 59 4.767 -2.577 4.870 1.00 0.00 O ATOM 830 NE2 GLN A 59 5.767 -3.612 3.159 1.00 0.00 N ATOM 0 H GLN A 59 5.242 -5.105 9.001 1.00 0.00 H new ATOM 0 HA GLN A 59 3.620 -6.344 6.986 1.00 0.00 H new ATOM 0 HB2 GLN A 59 4.470 -4.016 6.874 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.120 -4.606 6.874 1.00 0.00 H new ATOM 0 HG2 GLN A 59 5.876 -5.600 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 59 4.132 -5.422 4.749 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.108 -4.487 2.762 1.00 0.00 H new ATOM 0 HE22 GLN A 59 5.869 -2.741 2.638 1.00 0.00 H new ATOM 839 N SER A 60 6.784 -7.123 6.630 1.00 0.00 N ATOM 840 CA SER A 60 7.678 -8.190 6.183 1.00 0.00 C ATOM 841 C SER A 60 9.131 -7.826 6.486 1.00 0.00 C ATOM 842 O SER A 60 9.684 -8.231 7.507 1.00 0.00 O ATOM 843 CB SER A 60 7.518 -8.446 4.677 1.00 0.00 C ATOM 844 OG SER A 60 6.164 -8.674 4.323 1.00 0.00 O ATOM 0 H SER A 60 7.240 -6.219 6.753 1.00 0.00 H new ATOM 0 HA SER A 60 7.411 -9.098 6.723 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.900 -7.590 4.120 1.00 0.00 H new ATOM 0 HB3 SER A 60 8.119 -9.308 4.389 1.00 0.00 H new ATOM 0 HG SER A 60 6.100 -8.831 3.358 1.00 0.00 H new ATOM 850 N PHE A 61 9.744 -7.056 5.591 1.00 0.00 N ATOM 851 CA PHE A 61 11.099 -6.566 5.800 1.00 0.00 C ATOM 852 C PHE A 61 11.108 -5.048 5.727 1.00 0.00 C ATOM 853 O PHE A 61 12.131 -4.419 5.462 1.00 0.00 O ATOM 854 CB PHE A 61 12.086 -7.176 4.789 1.00 0.00 C ATOM 855 CG PHE A 61 11.732 -6.986 3.334 1.00 0.00 C ATOM 856 CD1 PHE A 61 10.844 -7.844 2.709 1.00 0.00 C ATOM 857 CD2 PHE A 61 12.311 -5.968 2.586 1.00 0.00 C ATOM 858 CE1 PHE A 61 10.535 -7.692 1.371 1.00 0.00 C ATOM 859 CE2 PHE A 61 12.002 -5.810 1.244 1.00 0.00 C ATOM 860 CZ PHE A 61 11.112 -6.674 0.639 1.00 0.00 C ATOM 0 H PHE A 61 9.320 -6.758 4.712 1.00 0.00 H new ATOM 0 HA PHE A 61 11.430 -6.877 6.791 1.00 0.00 H new ATOM 0 HB2 PHE A 61 13.071 -6.743 4.964 1.00 0.00 H new ATOM 0 HB3 PHE A 61 12.167 -8.245 4.988 1.00 0.00 H new ATOM 0 HD1 PHE A 61 10.387 -8.643 3.274 1.00 0.00 H new ATOM 0 HD2 PHE A 61 13.010 -5.292 3.056 1.00 0.00 H new ATOM 0 HE1 PHE A 61 9.841 -8.371 0.897 1.00 0.00 H new ATOM 0 HE2 PHE A 61 12.456 -5.013 0.674 1.00 0.00 H new ATOM 0 HZ PHE A 61 10.867 -6.554 -0.406 1.00 0.00 H new ATOM 870 N LEU A 62 9.944 -4.472 5.972 1.00 0.00 N ATOM 871 CA LEU A 62 9.781 -3.032 5.976 1.00 0.00 C ATOM 872 C LEU A 62 10.098 -2.475 7.356 1.00 0.00 C ATOM 873 O LEU A 62 9.634 -3.003 8.366 1.00 0.00 O ATOM 874 CB LEU A 62 8.351 -2.660 5.579 1.00 0.00 C ATOM 875 CG LEU A 62 7.925 -1.238 5.954 1.00 0.00 C ATOM 876 CD1 LEU A 62 7.308 -0.535 4.764 1.00 0.00 C ATOM 877 CD2 LEU A 62 6.950 -1.249 7.120 1.00 0.00 C ATOM 0 H LEU A 62 9.088 -4.989 6.173 1.00 0.00 H new ATOM 0 HA LEU A 62 10.471 -2.600 5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.246 -2.782 4.501 1.00 0.00 H new ATOM 0 HB3 LEU A 62 7.665 -3.365 6.048 1.00 0.00 H new ATOM 0 HG LEU A 62 8.818 -0.692 6.260 1.00 0.00 H new ATOM 0 HD11 LEU A 62 7.012 0.474 5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.036 -0.483 3.954 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.431 -1.089 4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.664 -0.226 7.365 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.062 -1.818 6.846 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.424 -1.711 7.986 1.00 0.00 H new ATOM 889 N ASP A 63 10.893 -1.425 7.403 1.00 0.00 N ATOM 890 CA ASP A 63 11.182 -0.765 8.665 1.00 0.00 C ATOM 891 C ASP A 63 10.268 0.435 8.842 1.00 0.00 C ATOM 892 O ASP A 63 9.501 0.784 7.942 1.00 0.00 O ATOM 893 CB ASP A 63 12.630 -0.288 8.715 1.00 0.00 C ATOM 894 CG ASP A 63 13.127 -0.045 10.124 1.00 0.00 C ATOM 895 OD1 ASP A 63 13.420 -1.026 10.834 1.00 0.00 O ATOM 896 OD2 ASP A 63 13.220 1.138 10.524 1.00 0.00 O ATOM 0 H ASP A 63 11.349 -1.011 6.590 1.00 0.00 H new ATOM 0 HA ASP A 63 11.017 -1.487 9.465 1.00 0.00 H new ATOM 0 HB2 ASP A 63 13.267 -1.030 8.234 1.00 0.00 H new ATOM 0 HB3 ASP A 63 12.723 0.633 8.139 1.00 0.00 H new ATOM 901 N ASP A 64 10.388 1.089 9.977 1.00 0.00 N ATOM 902 CA ASP A 64 9.669 2.329 10.232 1.00 0.00 C ATOM 903 C ASP A 64 10.178 3.382 9.266 1.00 0.00 C ATOM 904 O ASP A 64 9.441 4.262 8.808 1.00 0.00 O ATOM 905 CB ASP A 64 9.889 2.788 11.673 1.00 0.00 C ATOM 906 CG ASP A 64 9.230 4.119 11.965 1.00 0.00 C ATOM 907 OD1 ASP A 64 8.015 4.141 12.244 1.00 0.00 O ATOM 908 OD2 ASP A 64 9.928 5.153 11.930 1.00 0.00 O ATOM 0 H ASP A 64 10.982 0.783 10.748 1.00 0.00 H new ATOM 0 HA ASP A 64 8.600 2.172 10.088 1.00 0.00 H new ATOM 0 HB2 ASP A 64 9.496 2.034 12.355 1.00 0.00 H new ATOM 0 HB3 ASP A 64 10.959 2.866 11.867 1.00 0.00 H new ATOM 913 N ALA A 65 11.457 3.241 8.941 1.00 0.00 N ATOM 914 CA ALA A 65 12.122 4.093 7.973 1.00 0.00 C ATOM 915 C ALA A 65 11.406 4.042 6.642 1.00 0.00 C ATOM 916 O ALA A 65 11.215 5.061 5.987 1.00 0.00 O ATOM 917 CB ALA A 65 13.557 3.634 7.794 1.00 0.00 C ATOM 0 H ALA A 65 12.062 2.527 9.346 1.00 0.00 H new ATOM 0 HA ALA A 65 12.106 5.119 8.341 1.00 0.00 H new ATOM 0 HB1 ALA A 65 14.056 4.275 7.067 1.00 0.00 H new ATOM 0 HB2 ALA A 65 14.080 3.693 8.749 1.00 0.00 H new ATOM 0 HB3 ALA A 65 13.568 2.604 7.438 1.00 0.00 H new ATOM 923 N GLN A 66 11.009 2.842 6.255 1.00 0.00 N ATOM 924 CA GLN A 66 10.340 2.625 4.995 1.00 0.00 C ATOM 925 C GLN A 66 8.963 3.263 4.973 1.00 0.00 C ATOM 926 O GLN A 66 8.576 3.854 3.976 1.00 0.00 O ATOM 927 CB GLN A 66 10.248 1.138 4.744 1.00 0.00 C ATOM 928 CG GLN A 66 11.610 0.487 4.696 1.00 0.00 C ATOM 929 CD GLN A 66 12.389 0.935 3.487 1.00 0.00 C ATOM 930 OE1 GLN A 66 13.090 1.946 3.511 1.00 0.00 O ATOM 931 NE2 GLN A 66 12.273 0.168 2.430 1.00 0.00 N ATOM 0 H GLN A 66 11.144 1.996 6.808 1.00 0.00 H new ATOM 0 HA GLN A 66 10.918 3.099 4.202 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.652 0.674 5.530 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.728 0.961 3.803 1.00 0.00 H new ATOM 0 HG2 GLN A 66 12.165 0.734 5.601 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.497 -0.597 4.677 1.00 0.00 H new ATOM 0 HE21 GLN A 66 11.678 -0.660 2.463 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.778 0.399 1.574 1.00 0.00 H new ATOM 940 N MET A 67 8.214 3.147 6.063 1.00 0.00 N ATOM 941 CA MET A 67 6.933 3.825 6.152 1.00 0.00 C ATOM 942 C MET A 67 7.132 5.338 6.104 1.00 0.00 C ATOM 943 O MET A 67 6.349 6.051 5.475 1.00 0.00 O ATOM 944 CB MET A 67 6.192 3.415 7.421 1.00 0.00 C ATOM 945 CG MET A 67 4.739 3.849 7.429 1.00 0.00 C ATOM 946 SD MET A 67 4.507 5.544 8.000 1.00 0.00 S ATOM 947 CE MET A 67 2.724 5.674 7.940 1.00 0.00 C ATOM 0 H MET A 67 8.469 2.598 6.884 1.00 0.00 H new ATOM 0 HA MET A 67 6.324 3.530 5.298 1.00 0.00 H new ATOM 0 HB2 MET A 67 6.242 2.332 7.529 1.00 0.00 H new ATOM 0 HB3 MET A 67 6.698 3.845 8.285 1.00 0.00 H new ATOM 0 HG2 MET A 67 4.332 3.753 6.422 1.00 0.00 H new ATOM 0 HG3 MET A 67 4.169 3.176 8.069 1.00 0.00 H new ATOM 0 HE1 MET A 67 2.444 6.630 7.497 1.00 0.00 H new ATOM 0 HE2 MET A 67 2.320 4.861 7.336 1.00 0.00 H new ATOM 0 HE3 MET A 67 2.320 5.610 8.950 1.00 0.00 H new ATOM 957 N GLY A 68 8.196 5.820 6.746 1.00 0.00 N ATOM 958 CA GLY A 68 8.531 7.233 6.669 1.00 0.00 C ATOM 959 C GLY A 68 8.969 7.617 5.271 1.00 0.00 C ATOM 960 O GLY A 68 8.786 8.753 4.834 1.00 0.00 O ATOM 0 H GLY A 68 8.829 5.259 7.316 1.00 0.00 H new ATOM 0 HA2 GLY A 68 7.667 7.831 6.959 1.00 0.00 H new ATOM 0 HA3 GLY A 68 9.328 7.460 7.378 1.00 0.00 H new ATOM 964 N ASN A 69 9.554 6.652 4.576 1.00 0.00 N ATOM 965 CA ASN A 69 9.933 6.809 3.181 1.00 0.00 C ATOM 966 C ASN A 69 8.704 6.747 2.286 1.00 0.00 C ATOM 967 O ASN A 69 8.749 7.127 1.120 1.00 0.00 O ATOM 968 CB ASN A 69 10.915 5.712 2.775 1.00 0.00 C ATOM 969 CG ASN A 69 12.363 6.071 3.050 1.00 0.00 C ATOM 970 OD1 ASN A 69 12.725 7.244 3.091 1.00 0.00 O ATOM 971 ND2 ASN A 69 13.205 5.063 3.229 1.00 0.00 N ATOM 0 H ASN A 69 9.779 5.737 4.965 1.00 0.00 H new ATOM 0 HA ASN A 69 10.410 7.782 3.063 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.667 4.796 3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.795 5.502 1.712 1.00 0.00 H new ATOM 0 HD21 ASN A 69 14.192 5.249 3.408 1.00 0.00 H new ATOM 0 HD22 ASN A 69 12.866 4.102 3.188 1.00 0.00 H new ATOM 978 N GLY A 70 7.610 6.252 2.843 1.00 0.00 N ATOM 979 CA GLY A 70 6.369 6.194 2.108 1.00 0.00 C ATOM 980 C GLY A 70 6.111 4.832 1.507 1.00 0.00 C ATOM 981 O GLY A 70 5.591 4.731 0.403 1.00 0.00 O ATOM 0 H GLY A 70 7.562 5.889 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 70 5.545 6.455 2.772 1.00 0.00 H new ATOM 0 HA3 GLY A 70 6.387 6.940 1.313 1.00 0.00 H new ATOM 985 N PHE A 71 6.518 3.776 2.201 1.00 0.00 N ATOM 986 CA PHE A 71 6.401 2.429 1.672 1.00 0.00 C ATOM 987 C PHE A 71 5.494 1.558 2.567 1.00 0.00 C ATOM 988 O PHE A 71 5.440 1.758 3.777 1.00 0.00 O ATOM 989 CB PHE A 71 7.806 1.819 1.528 1.00 0.00 C ATOM 990 CG PHE A 71 8.804 2.704 0.802 1.00 0.00 C ATOM 991 CD1 PHE A 71 8.391 3.582 -0.186 1.00 0.00 C ATOM 992 CD2 PHE A 71 10.155 2.635 1.090 1.00 0.00 C ATOM 993 CE1 PHE A 71 9.285 4.370 -0.870 1.00 0.00 C ATOM 994 CE2 PHE A 71 11.064 3.428 0.412 1.00 0.00 C ATOM 995 CZ PHE A 71 10.628 4.296 -0.570 1.00 0.00 C ATOM 0 H PHE A 71 6.932 3.830 3.132 1.00 0.00 H new ATOM 0 HA PHE A 71 5.932 2.467 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 71 8.194 1.594 2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 71 7.724 0.872 0.995 1.00 0.00 H new ATOM 0 HD1 PHE A 71 7.340 3.649 -0.425 1.00 0.00 H new ATOM 0 HD2 PHE A 71 10.504 1.955 1.853 1.00 0.00 H new ATOM 0 HE1 PHE A 71 8.937 5.044 -1.639 1.00 0.00 H new ATOM 0 HE2 PHE A 71 12.116 3.368 0.651 1.00 0.00 H new ATOM 0 HZ PHE A 71 11.337 4.914 -1.101 1.00 0.00 H new ATOM 1005 N VAL A 72 4.765 0.616 1.949 1.00 0.00 N ATOM 1006 CA VAL A 72 3.786 -0.245 2.648 1.00 0.00 C ATOM 1007 C VAL A 72 3.598 -1.579 1.872 1.00 0.00 C ATOM 1008 O VAL A 72 4.173 -1.744 0.802 1.00 0.00 O ATOM 1009 CB VAL A 72 2.432 0.532 2.822 1.00 0.00 C ATOM 1010 CG1 VAL A 72 2.149 1.396 1.614 1.00 0.00 C ATOM 1011 CG2 VAL A 72 1.234 -0.375 3.048 1.00 0.00 C ATOM 0 H VAL A 72 4.834 0.426 0.949 1.00 0.00 H new ATOM 0 HA VAL A 72 4.157 -0.497 3.642 1.00 0.00 H new ATOM 0 HB VAL A 72 2.565 1.142 3.715 1.00 0.00 H new ATOM 0 HG11 VAL A 72 1.206 1.924 1.757 1.00 0.00 H new ATOM 0 HG12 VAL A 72 2.955 2.119 1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 72 2.082 0.768 0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.335 0.231 3.160 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.118 -1.043 2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.389 -0.964 3.952 1.00 0.00 H new ATOM 1021 N LEU A 73 2.879 -2.556 2.450 1.00 0.00 N ATOM 1022 CA LEU A 73 2.467 -3.771 1.732 1.00 0.00 C ATOM 1023 C LEU A 73 0.952 -3.910 1.779 1.00 0.00 C ATOM 1024 O LEU A 73 0.367 -3.968 2.854 1.00 0.00 O ATOM 1025 CB LEU A 73 3.101 -5.021 2.342 1.00 0.00 C ATOM 1026 CG LEU A 73 2.617 -6.363 1.780 1.00 0.00 C ATOM 1027 CD1 LEU A 73 2.959 -6.494 0.305 1.00 0.00 C ATOM 1028 CD2 LEU A 73 3.219 -7.512 2.567 1.00 0.00 C ATOM 0 H LEU A 73 2.569 -2.525 3.421 1.00 0.00 H new ATOM 0 HA LEU A 73 2.805 -3.678 0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 73 4.181 -4.960 2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.915 -5.011 3.416 1.00 0.00 H new ATOM 0 HG LEU A 73 1.532 -6.400 1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.604 -7.455 -0.067 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.479 -5.690 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.039 -6.431 0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 73 2.866 -8.458 2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.306 -7.470 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 73 2.918 -7.435 3.612 1.00 0.00 H new ATOM 1040 N THR A 74 0.330 -3.998 0.616 1.00 0.00 N ATOM 1041 CA THR A 74 -1.120 -3.940 0.512 1.00 0.00 C ATOM 1042 C THR A 74 -1.804 -5.178 1.103 1.00 0.00 C ATOM 1043 O THR A 74 -2.922 -5.085 1.611 1.00 0.00 O ATOM 1044 CB THR A 74 -1.540 -3.770 -0.954 1.00 0.00 C ATOM 1045 OG1 THR A 74 -0.593 -2.929 -1.622 1.00 0.00 O ATOM 1046 CG2 THR A 74 -2.919 -3.145 -1.051 1.00 0.00 C ATOM 0 H THR A 74 0.810 -4.111 -0.277 1.00 0.00 H new ATOM 0 HA THR A 74 -1.444 -3.078 1.095 1.00 0.00 H new ATOM 0 HB THR A 74 -1.569 -4.753 -1.424 1.00 0.00 H new ATOM 0 HG1 THR A 74 0.012 -3.481 -2.161 1.00 0.00 H new ATOM 0 HG21 THR A 74 -3.195 -3.034 -2.100 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.645 -3.786 -0.550 1.00 0.00 H new ATOM 0 HG23 THR A 74 -2.909 -2.165 -0.573 1.00 0.00 H new ATOM 1054 N CYS A 75 -1.136 -6.329 1.038 1.00 0.00 N ATOM 1055 CA CYS A 75 -1.693 -7.569 1.581 1.00 0.00 C ATOM 1056 C CYS A 75 -1.794 -7.527 3.107 1.00 0.00 C ATOM 1057 O CYS A 75 -2.584 -8.259 3.701 1.00 0.00 O ATOM 1058 CB CYS A 75 -0.857 -8.781 1.144 1.00 0.00 C ATOM 1059 SG CYS A 75 -1.217 -9.372 -0.532 1.00 0.00 S ATOM 0 H CYS A 75 -0.212 -6.430 0.617 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.701 -7.669 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 75 0.199 -8.520 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.025 -9.596 1.848 1.00 0.00 H new ATOM 1064 N VAL A 76 -1.002 -6.666 3.738 1.00 0.00 N ATOM 1065 CA VAL A 76 -0.970 -6.590 5.195 1.00 0.00 C ATOM 1066 C VAL A 76 -1.013 -5.131 5.654 1.00 0.00 C ATOM 1067 O VAL A 76 -0.224 -4.707 6.498 1.00 0.00 O ATOM 1068 CB VAL A 76 0.301 -7.271 5.774 1.00 0.00 C ATOM 1069 CG1 VAL A 76 0.179 -7.464 7.280 1.00 0.00 C ATOM 1070 CG2 VAL A 76 0.575 -8.603 5.091 1.00 0.00 C ATOM 0 H VAL A 76 -0.376 -6.013 3.266 1.00 0.00 H new ATOM 0 HA VAL A 76 -1.847 -7.119 5.567 1.00 0.00 H new ATOM 0 HB VAL A 76 1.144 -6.609 5.578 1.00 0.00 H new ATOM 0 HG11 VAL A 76 1.082 -7.943 7.660 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.052 -6.495 7.762 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.684 -8.093 7.497 1.00 0.00 H new ATOM 0 HG21 VAL A 76 1.471 -9.054 5.519 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -0.274 -9.270 5.241 1.00 0.00 H new ATOM 0 HG23 VAL A 76 0.725 -8.441 4.024 1.00 0.00 H new ATOM 1080 N ALA A 77 -1.919 -4.345 5.082 1.00 0.00 N ATOM 1081 CA ALA A 77 -2.019 -2.947 5.465 1.00 0.00 C ATOM 1082 C ALA A 77 -3.366 -2.347 5.131 1.00 0.00 C ATOM 1083 O ALA A 77 -3.948 -2.639 4.089 1.00 0.00 O ATOM 1084 CB ALA A 77 -0.933 -2.130 4.801 1.00 0.00 C ATOM 0 H ALA A 77 -2.581 -4.646 4.367 1.00 0.00 H new ATOM 0 HA ALA A 77 -1.897 -2.917 6.548 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -1.027 -1.087 5.102 1.00 0.00 H new ATOM 0 HB2 ALA A 77 0.043 -2.508 5.104 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -1.032 -2.206 3.718 1.00 0.00 H new ATOM 1090 N TYR A 78 -3.842 -1.504 6.023 1.00 0.00 N ATOM 1091 CA TYR A 78 -5.016 -0.687 5.779 1.00 0.00 C ATOM 1092 C TYR A 78 -4.815 0.698 6.357 1.00 0.00 C ATOM 1093 O TYR A 78 -4.043 0.872 7.286 1.00 0.00 O ATOM 1094 CB TYR A 78 -6.268 -1.321 6.359 1.00 0.00 C ATOM 1095 CG TYR A 78 -6.108 -1.969 7.714 1.00 0.00 C ATOM 1096 CD1 TYR A 78 -5.930 -1.210 8.857 1.00 0.00 C ATOM 1097 CD2 TYR A 78 -6.149 -3.349 7.842 1.00 0.00 C ATOM 1098 CE1 TYR A 78 -5.794 -1.807 10.095 1.00 0.00 C ATOM 1099 CE2 TYR A 78 -6.019 -3.957 9.072 1.00 0.00 C ATOM 1100 CZ TYR A 78 -5.842 -3.182 10.198 1.00 0.00 C ATOM 1101 OH TYR A 78 -5.708 -3.780 11.433 1.00 0.00 O ATOM 0 H TYR A 78 -3.424 -1.364 6.943 1.00 0.00 H new ATOM 0 HA TYR A 78 -5.152 -0.611 4.700 1.00 0.00 H new ATOM 0 HB2 TYR A 78 -7.040 -0.555 6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 78 -6.630 -2.073 5.658 1.00 0.00 H new ATOM 0 HD1 TYR A 78 -5.897 -0.133 8.780 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -6.285 -3.959 6.961 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -5.651 -1.201 10.977 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -6.056 -5.033 9.153 1.00 0.00 H new ATOM 0 HH TYR A 78 -5.766 -4.753 11.333 1.00 0.00 H new ATOM 1111 N PRO A 79 -5.515 1.695 5.817 1.00 0.00 N ATOM 1112 CA PRO A 79 -5.343 3.083 6.218 1.00 0.00 C ATOM 1113 C PRO A 79 -5.828 3.324 7.634 1.00 0.00 C ATOM 1114 O PRO A 79 -6.966 3.015 7.973 1.00 0.00 O ATOM 1115 CB PRO A 79 -6.203 3.854 5.219 1.00 0.00 C ATOM 1116 CG PRO A 79 -7.235 2.881 4.789 1.00 0.00 C ATOM 1117 CD PRO A 79 -6.566 1.542 4.806 1.00 0.00 C ATOM 0 HA PRO A 79 -4.296 3.386 6.214 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -6.654 4.733 5.679 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -5.611 4.205 4.373 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -8.093 2.898 5.461 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -7.606 3.120 3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -7.264 0.748 5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -6.150 1.289 3.831 1.00 0.00 H new ATOM 1125 N THR A 80 -4.950 3.843 8.465 1.00 0.00 N ATOM 1126 CA THR A 80 -5.340 4.247 9.805 1.00 0.00 C ATOM 1127 C THR A 80 -5.825 5.688 9.785 1.00 0.00 C ATOM 1128 O THR A 80 -6.324 6.213 10.779 1.00 0.00 O ATOM 1129 CB THR A 80 -4.177 4.089 10.800 1.00 0.00 C ATOM 1130 OG1 THR A 80 -2.961 4.572 10.210 1.00 0.00 O ATOM 1131 CG2 THR A 80 -4.005 2.633 11.206 1.00 0.00 C ATOM 0 H THR A 80 -3.967 3.996 8.242 1.00 0.00 H new ATOM 0 HA THR A 80 -6.149 3.596 10.136 1.00 0.00 H new ATOM 0 HB THR A 80 -4.407 4.673 11.691 1.00 0.00 H new ATOM 0 HG1 THR A 80 -2.225 4.470 10.849 1.00 0.00 H new ATOM 0 HG21 THR A 80 -3.177 2.547 11.910 1.00 0.00 H new ATOM 0 HG22 THR A 80 -4.921 2.276 11.678 1.00 0.00 H new ATOM 0 HG23 THR A 80 -3.794 2.031 10.322 1.00 0.00 H new ATOM 1139 N SER A 81 -5.668 6.314 8.627 1.00 0.00 N ATOM 1140 CA SER A 81 -6.183 7.651 8.379 1.00 0.00 C ATOM 1141 C SER A 81 -6.518 7.779 6.901 1.00 0.00 C ATOM 1142 O SER A 81 -6.231 6.868 6.120 1.00 0.00 O ATOM 1143 CB SER A 81 -5.147 8.706 8.740 1.00 0.00 C ATOM 1144 OG SER A 81 -4.484 8.400 9.956 1.00 0.00 O ATOM 0 H SER A 81 -5.178 5.906 7.831 1.00 0.00 H new ATOM 0 HA SER A 81 -7.070 7.806 8.993 1.00 0.00 H new ATOM 0 HB2 SER A 81 -4.414 8.786 7.937 1.00 0.00 H new ATOM 0 HB3 SER A 81 -5.633 9.678 8.826 1.00 0.00 H new ATOM 0 HG SER A 81 -3.772 7.749 9.785 1.00 0.00 H new ATOM 1150 N ASP A 82 -7.107 8.899 6.510 1.00 0.00 N ATOM 1151 CA ASP A 82 -7.382 9.146 5.109 1.00 0.00 C ATOM 1152 C ASP A 82 -6.069 9.532 4.437 1.00 0.00 C ATOM 1153 O ASP A 82 -5.304 10.334 4.977 1.00 0.00 O ATOM 1154 CB ASP A 82 -8.460 10.229 4.945 1.00 0.00 C ATOM 1155 CG ASP A 82 -7.920 11.644 4.861 1.00 0.00 C ATOM 1156 OD1 ASP A 82 -7.611 12.101 3.745 1.00 0.00 O ATOM 1157 OD2 ASP A 82 -7.832 12.316 5.909 1.00 0.00 O ATOM 0 H ASP A 82 -7.401 9.645 7.141 1.00 0.00 H new ATOM 0 HA ASP A 82 -7.780 8.250 4.632 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -9.035 10.018 4.043 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.151 10.166 5.785 1.00 0.00 H new ATOM 1162 N CYS A 83 -5.782 8.935 3.295 1.00 0.00 N ATOM 1163 CA CYS A 83 -4.438 9.008 2.739 1.00 0.00 C ATOM 1164 C CYS A 83 -4.424 8.909 1.225 1.00 0.00 C ATOM 1165 O CYS A 83 -5.460 8.878 0.570 1.00 0.00 O ATOM 1166 CB CYS A 83 -3.622 7.866 3.343 1.00 0.00 C ATOM 1167 SG CYS A 83 -4.315 6.223 3.059 1.00 0.00 S ATOM 0 H CYS A 83 -6.449 8.400 2.739 1.00 0.00 H new ATOM 0 HA CYS A 83 -4.011 9.979 2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -2.614 7.898 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.532 8.028 4.417 1.00 0.00 H new ATOM 0 HG CYS A 83 -3.549 5.328 3.608 1.00 0.00 H new ATOM 1173 N THR A 84 -3.219 8.897 0.697 1.00 0.00 N ATOM 1174 CA THR A 84 -2.962 8.642 -0.702 1.00 0.00 C ATOM 1175 C THR A 84 -1.903 7.575 -0.778 1.00 0.00 C ATOM 1176 O THR A 84 -0.824 7.750 -0.229 1.00 0.00 O ATOM 1177 CB THR A 84 -2.443 9.884 -1.438 1.00 0.00 C ATOM 1178 OG1 THR A 84 -3.498 10.839 -1.619 1.00 0.00 O ATOM 1179 CG2 THR A 84 -1.839 9.498 -2.787 1.00 0.00 C ATOM 0 H THR A 84 -2.373 9.068 1.241 1.00 0.00 H new ATOM 0 HA THR A 84 -3.897 8.342 -1.176 1.00 0.00 H new ATOM 0 HB THR A 84 -1.663 10.340 -0.829 1.00 0.00 H new ATOM 0 HG1 THR A 84 -3.150 11.626 -2.088 1.00 0.00 H new ATOM 0 HG21 THR A 84 -1.477 10.393 -3.293 1.00 0.00 H new ATOM 0 HG22 THR A 84 -1.009 8.809 -2.630 1.00 0.00 H new ATOM 0 HG23 THR A 84 -2.599 9.016 -3.402 1.00 0.00 H new ATOM 1187 N ILE A 85 -2.186 6.482 -1.440 1.00 0.00 N ATOM 1188 CA ILE A 85 -1.284 5.368 -1.414 1.00 0.00 C ATOM 1189 C ILE A 85 -0.957 4.914 -2.822 1.00 0.00 C ATOM 1190 O ILE A 85 -1.819 4.530 -3.596 1.00 0.00 O ATOM 1191 CB ILE A 85 -1.834 4.182 -0.592 1.00 0.00 C ATOM 1192 CG1 ILE A 85 -2.158 4.595 0.866 1.00 0.00 C ATOM 1193 CG2 ILE A 85 -0.844 3.028 -0.619 1.00 0.00 C ATOM 1194 CD1 ILE A 85 -1.144 5.504 1.537 1.00 0.00 C ATOM 0 H ILE A 85 -3.028 6.343 -1.999 1.00 0.00 H new ATOM 0 HA ILE A 85 -0.374 5.712 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 85 -2.769 3.859 -1.050 1.00 0.00 H new ATOM 0 HG12 ILE A 85 -3.127 5.094 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 85 -2.260 3.690 1.466 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -1.240 2.196 -0.037 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -0.686 2.708 -1.649 1.00 0.00 H new ATOM 0 HG23 ILE A 85 0.104 3.352 -0.190 1.00 0.00 H new ATOM 0 HD11 ILE A 85 -1.472 5.728 2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 85 -0.175 5.006 1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 85 -1.056 6.431 0.971 1.00 0.00 H new ATOM 1206 N GLN A 86 0.306 4.994 -3.133 1.00 0.00 N ATOM 1207 CA GLN A 86 0.849 4.540 -4.391 1.00 0.00 C ATOM 1208 C GLN A 86 0.737 3.013 -4.437 1.00 0.00 C ATOM 1209 O GLN A 86 0.743 2.372 -3.403 1.00 0.00 O ATOM 1210 CB GLN A 86 2.300 4.996 -4.398 1.00 0.00 C ATOM 1211 CG GLN A 86 2.725 5.853 -5.578 1.00 0.00 C ATOM 1212 CD GLN A 86 4.079 6.518 -5.344 1.00 0.00 C ATOM 1213 OE1 GLN A 86 4.889 5.938 -4.461 1.00 0.00 O flip ATOM 1214 NE2 GLN A 86 4.376 7.563 -5.922 1.00 0.00 N flip ATOM 0 H GLN A 86 1.008 5.386 -2.505 1.00 0.00 H new ATOM 0 HA GLN A 86 0.325 4.937 -5.260 1.00 0.00 H new ATOM 0 HB2 GLN A 86 2.488 5.556 -3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 86 2.938 4.112 -4.368 1.00 0.00 H new ATOM 0 HG2 GLN A 86 2.775 5.236 -6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 86 1.971 6.619 -5.760 1.00 0.00 H new ATOM 0 HE21 GLN A 86 3.728 7.977 -6.592 1.00 0.00 H new ATOM 0 HE22 GLN A 86 5.270 8.015 -5.731 1.00 0.00 H new ATOM 1223 N THR A 87 0.590 2.429 -5.614 1.00 0.00 N ATOM 1224 CA THR A 87 0.351 0.991 -5.691 1.00 0.00 C ATOM 1225 C THR A 87 1.599 0.166 -6.024 1.00 0.00 C ATOM 1226 O THR A 87 2.249 -0.390 -5.151 1.00 0.00 O ATOM 1227 CB THR A 87 -0.734 0.696 -6.736 1.00 0.00 C ATOM 1228 OG1 THR A 87 -0.397 1.338 -7.974 1.00 0.00 O ATOM 1229 CG2 THR A 87 -2.079 1.200 -6.264 1.00 0.00 C ATOM 0 H THR A 87 0.630 2.911 -6.512 1.00 0.00 H new ATOM 0 HA THR A 87 0.031 0.690 -4.693 1.00 0.00 H new ATOM 0 HB THR A 87 -0.792 -0.383 -6.880 1.00 0.00 H new ATOM 0 HG1 THR A 87 -0.166 0.659 -8.642 1.00 0.00 H new ATOM 0 HG21 THR A 87 -2.835 0.981 -7.019 1.00 0.00 H new ATOM 0 HG22 THR A 87 -2.345 0.706 -5.330 1.00 0.00 H new ATOM 0 HG23 THR A 87 -2.028 2.277 -6.103 1.00 0.00 H new ATOM 1237 N HIS A 88 1.930 0.135 -7.299 1.00 0.00 N ATOM 1238 CA HIS A 88 2.856 -0.855 -7.868 1.00 0.00 C ATOM 1239 C HIS A 88 4.337 -0.569 -7.605 1.00 0.00 C ATOM 1240 O HIS A 88 5.207 -1.117 -8.279 1.00 0.00 O ATOM 1241 CB HIS A 88 2.607 -0.953 -9.366 1.00 0.00 C ATOM 1242 CG HIS A 88 1.314 -1.637 -9.707 1.00 0.00 C ATOM 1243 ND1 HIS A 88 0.075 -1.132 -9.360 1.00 0.00 N ATOM 1244 CD2 HIS A 88 1.072 -2.807 -10.341 1.00 0.00 C ATOM 1245 CE1 HIS A 88 -0.864 -1.966 -9.763 1.00 0.00 C ATOM 1246 NE2 HIS A 88 -0.287 -2.988 -10.360 1.00 0.00 N ATOM 0 H HIS A 88 1.567 0.797 -7.985 1.00 0.00 H new ATOM 0 HA HIS A 88 2.650 -1.799 -7.363 1.00 0.00 H new ATOM 0 HB2 HIS A 88 2.604 0.050 -9.794 1.00 0.00 H new ATOM 0 HB3 HIS A 88 3.431 -1.495 -9.830 1.00 0.00 H new ATOM 0 HD2 HIS A 88 1.812 -3.475 -10.756 1.00 0.00 H new ATOM 0 HE1 HIS A 88 -1.927 -1.833 -9.626 1.00 0.00 H new ATOM 0 HE2 HIS A 88 -0.773 -3.786 -10.770 1.00 0.00 H new ATOM 1255 N GLN A 89 4.625 0.267 -6.627 1.00 0.00 N ATOM 1256 CA GLN A 89 6.000 0.679 -6.344 1.00 0.00 C ATOM 1257 C GLN A 89 6.690 -0.308 -5.400 1.00 0.00 C ATOM 1258 O GLN A 89 7.434 0.083 -4.504 1.00 0.00 O ATOM 1259 CB GLN A 89 6.040 2.110 -5.796 1.00 0.00 C ATOM 1260 CG GLN A 89 4.703 2.817 -5.897 1.00 0.00 C ATOM 1261 CD GLN A 89 4.360 3.216 -7.320 1.00 0.00 C ATOM 1262 OE1 GLN A 89 5.235 3.538 -8.120 1.00 0.00 O ATOM 1263 NE2 GLN A 89 3.085 3.165 -7.649 1.00 0.00 N ATOM 0 H GLN A 89 3.927 0.680 -6.008 1.00 0.00 H new ATOM 0 HA GLN A 89 6.556 0.671 -7.282 1.00 0.00 H new ATOM 0 HB2 GLN A 89 6.355 2.086 -4.753 1.00 0.00 H new ATOM 0 HB3 GLN A 89 6.790 2.682 -6.342 1.00 0.00 H new ATOM 0 HG2 GLN A 89 3.921 2.165 -5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 89 4.718 3.707 -5.268 1.00 0.00 H new ATOM 0 HE21 GLN A 89 2.390 2.893 -6.954 1.00 0.00 H new ATOM 0 HE22 GLN A 89 2.794 3.398 -8.598 1.00 0.00 H new ATOM 1272 N GLU A 90 6.393 -1.590 -5.592 1.00 0.00 N ATOM 1273 CA GLU A 90 6.986 -2.687 -4.819 1.00 0.00 C ATOM 1274 C GLU A 90 8.483 -2.491 -4.559 1.00 0.00 C ATOM 1275 O GLU A 90 8.938 -2.600 -3.415 1.00 0.00 O ATOM 1276 CB GLU A 90 6.793 -3.998 -5.572 1.00 0.00 C ATOM 1277 CG GLU A 90 7.254 -3.944 -7.022 1.00 0.00 C ATOM 1278 CD GLU A 90 7.149 -5.272 -7.740 1.00 0.00 C ATOM 1279 OE1 GLU A 90 7.929 -6.190 -7.407 1.00 0.00 O ATOM 1280 OE2 GLU A 90 6.315 -5.390 -8.661 1.00 0.00 O ATOM 0 H GLU A 90 5.726 -1.905 -6.297 1.00 0.00 H new ATOM 0 HA GLU A 90 6.480 -2.705 -3.854 1.00 0.00 H new ATOM 0 HB2 GLU A 90 7.339 -4.787 -5.055 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.738 -4.270 -5.545 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.659 -3.203 -7.556 1.00 0.00 H new ATOM 0 HG3 GLU A 90 8.289 -3.604 -7.053 1.00 0.00 H new ATOM 1287 N GLU A 91 9.217 -2.160 -5.620 1.00 0.00 N ATOM 1288 CA GLU A 91 10.669 -1.982 -5.582 1.00 0.00 C ATOM 1289 C GLU A 91 11.096 -1.050 -4.450 1.00 0.00 C ATOM 1290 O GLU A 91 12.205 -1.152 -3.933 1.00 0.00 O ATOM 1291 CB GLU A 91 11.159 -1.462 -6.940 1.00 0.00 C ATOM 1292 CG GLU A 91 12.640 -1.117 -6.991 1.00 0.00 C ATOM 1293 CD GLU A 91 13.146 -0.976 -8.410 1.00 0.00 C ATOM 1294 OE1 GLU A 91 13.177 -1.993 -9.135 1.00 0.00 O ATOM 1295 OE2 GLU A 91 13.520 0.146 -8.809 1.00 0.00 O ATOM 0 H GLU A 91 8.814 -2.005 -6.544 1.00 0.00 H new ATOM 0 HA GLU A 91 11.129 -2.950 -5.383 1.00 0.00 H new ATOM 0 HB2 GLU A 91 10.949 -2.215 -7.700 1.00 0.00 H new ATOM 0 HB3 GLU A 91 10.584 -0.574 -7.203 1.00 0.00 H new ATOM 0 HG2 GLU A 91 12.813 -0.186 -6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 91 13.210 -1.893 -6.479 1.00 0.00 H new ATOM 1302 N ALA A 92 10.201 -0.148 -4.068 1.00 0.00 N ATOM 1303 CA ALA A 92 10.533 0.944 -3.169 1.00 0.00 C ATOM 1304 C ALA A 92 11.038 0.444 -1.815 1.00 0.00 C ATOM 1305 O ALA A 92 11.907 1.063 -1.217 1.00 0.00 O ATOM 1306 CB ALA A 92 9.335 1.851 -2.993 1.00 0.00 C ATOM 0 H ALA A 92 9.228 -0.155 -4.373 1.00 0.00 H new ATOM 0 HA ALA A 92 11.348 1.510 -3.621 1.00 0.00 H new ATOM 0 HB1 ALA A 92 9.592 2.667 -2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 92 9.043 2.259 -3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 92 8.506 1.281 -2.574 1.00 0.00 H new ATOM 1312 N LEU A 93 10.511 -0.677 -1.326 1.00 0.00 N ATOM 1313 CA LEU A 93 10.978 -1.222 -0.065 1.00 0.00 C ATOM 1314 C LEU A 93 12.353 -1.830 -0.256 1.00 0.00 C ATOM 1315 O LEU A 93 13.211 -1.771 0.621 1.00 0.00 O ATOM 1316 CB LEU A 93 10.053 -2.317 0.434 1.00 0.00 C ATOM 1317 CG LEU A 93 8.570 -2.035 0.327 1.00 0.00 C ATOM 1318 CD1 LEU A 93 7.829 -3.316 -0.006 1.00 0.00 C ATOM 1319 CD2 LEU A 93 8.052 -1.462 1.627 1.00 0.00 C ATOM 0 H LEU A 93 9.772 -1.214 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 93 11.004 -0.409 0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 93 10.270 -3.229 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 93 10.290 -2.517 1.479 1.00 0.00 H new ATOM 0 HG LEU A 93 8.404 -1.307 -0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 93 6.761 -3.109 -0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 93 8.191 -3.710 -0.956 1.00 0.00 H new ATOM 0 HD13 LEU A 93 8.001 -4.051 0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 93 6.984 -1.263 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 93 8.222 -2.176 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 93 8.576 -0.533 1.850 1.00 0.00 H new ATOM 1331 N TYR A 94 12.547 -2.412 -1.426 1.00 0.00 N ATOM 1332 CA TYR A 94 13.761 -3.154 -1.713 1.00 0.00 C ATOM 1333 C TYR A 94 14.921 -2.201 -1.982 1.00 0.00 C ATOM 1334 O TYR A 94 16.059 -2.462 -1.591 1.00 0.00 O ATOM 1335 CB TYR A 94 13.508 -4.102 -2.882 1.00 0.00 C ATOM 1336 CG TYR A 94 14.720 -4.876 -3.343 1.00 0.00 C ATOM 1337 CD1 TYR A 94 15.357 -5.779 -2.501 1.00 0.00 C ATOM 1338 CD2 TYR A 94 15.226 -4.701 -4.624 1.00 0.00 C ATOM 1339 CE1 TYR A 94 16.464 -6.488 -2.924 1.00 0.00 C ATOM 1340 CE2 TYR A 94 16.333 -5.407 -5.055 1.00 0.00 C ATOM 1341 CZ TYR A 94 16.947 -6.299 -4.202 1.00 0.00 C ATOM 1342 OH TYR A 94 18.051 -7.005 -4.626 1.00 0.00 O ATOM 0 H TYR A 94 11.877 -2.385 -2.195 1.00 0.00 H new ATOM 0 HA TYR A 94 14.042 -3.753 -0.847 1.00 0.00 H new ATOM 0 HB2 TYR A 94 12.730 -4.809 -2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 94 13.121 -3.525 -3.722 1.00 0.00 H new ATOM 0 HD1 TYR A 94 14.981 -5.929 -1.500 1.00 0.00 H new ATOM 0 HD2 TYR A 94 14.747 -4.002 -5.294 1.00 0.00 H new ATOM 0 HE1 TYR A 94 16.949 -7.186 -2.258 1.00 0.00 H new ATOM 0 HE2 TYR A 94 16.715 -5.261 -6.055 1.00 0.00 H new ATOM 0 HH TYR A 94 18.262 -6.757 -5.550 1.00 0.00 H new ATOM 1352 N GLU A 95 14.621 -1.092 -2.634 1.00 0.00 N ATOM 1353 CA GLU A 95 15.592 -0.028 -2.825 1.00 0.00 C ATOM 1354 C GLU A 95 15.044 1.285 -2.282 1.00 0.00 C ATOM 1355 O GLU A 95 15.365 1.679 -1.159 1.00 0.00 O ATOM 1356 CB GLU A 95 15.954 0.127 -4.300 1.00 0.00 C ATOM 1357 CG GLU A 95 16.597 -1.104 -4.908 1.00 0.00 C ATOM 1358 CD GLU A 95 17.108 -0.846 -6.305 1.00 0.00 C ATOM 1359 OE1 GLU A 95 18.136 -0.149 -6.445 1.00 0.00 O ATOM 1360 OE2 GLU A 95 16.484 -1.320 -7.270 1.00 0.00 O ATOM 0 H GLU A 95 13.706 -0.904 -3.043 1.00 0.00 H new ATOM 0 HA GLU A 95 16.497 -0.293 -2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 95 15.052 0.368 -4.862 1.00 0.00 H new ATOM 0 HB3 GLU A 95 16.634 0.972 -4.410 1.00 0.00 H new ATOM 0 HG2 GLU A 95 17.422 -1.432 -4.275 1.00 0.00 H new ATOM 0 HG3 GLU A 95 15.871 -1.917 -4.932 1.00 0.00 H new ATOM 1367 N ASN A 96 14.195 1.938 -3.076 1.00 0.00 N ATOM 1368 CA ASN A 96 13.546 3.188 -2.663 1.00 0.00 C ATOM 1369 C ASN A 96 12.646 3.735 -3.759 1.00 0.00 C ATOM 1370 O ASN A 96 11.695 4.471 -3.494 1.00 0.00 O ATOM 1371 CB ASN A 96 14.577 4.256 -2.256 1.00 0.00 C ATOM 1372 CG ASN A 96 13.954 5.436 -1.527 1.00 0.00 C ATOM 1373 OD1 ASN A 96 13.677 6.509 -2.253 1.00 0.00 O flip ATOM 1374 ND2 ASN A 96 13.753 5.395 -0.312 1.00 0.00 N flip ATOM 0 H ASN A 96 13.939 1.623 -4.012 1.00 0.00 H new ATOM 0 HA ASN A 96 12.933 2.950 -1.793 1.00 0.00 H new ATOM 0 HB2 ASN A 96 15.332 3.799 -1.617 1.00 0.00 H new ATOM 0 HB3 ASN A 96 15.090 4.617 -3.148 1.00 0.00 H new ATOM 0 HD21 ASN A 96 13.979 4.551 0.214 1.00 0.00 H new ATOM 0 HD22 ASN A 96 13.361 6.205 0.168 1.00 0.00 H new ATOM 1381 N LEU A 97 12.957 3.359 -4.989 1.00 0.00 N ATOM 1382 CA LEU A 97 12.252 3.831 -6.177 1.00 0.00 C ATOM 1383 C LEU A 97 12.263 5.345 -6.292 1.00 0.00 C ATOM 1384 O LEU A 97 11.527 5.925 -7.089 1.00 0.00 O ATOM 1385 CB LEU A 97 10.830 3.303 -6.198 1.00 0.00 C ATOM 1386 CG LEU A 97 10.685 2.041 -7.015 1.00 0.00 C ATOM 1387 CD1 LEU A 97 9.290 1.474 -6.869 1.00 0.00 C ATOM 1388 CD2 LEU A 97 10.992 2.308 -8.482 1.00 0.00 C ATOM 0 H LEU A 97 13.715 2.709 -5.196 1.00 0.00 H new ATOM 0 HA LEU A 97 12.787 3.441 -7.043 1.00 0.00 H new ATOM 0 HB2 LEU A 97 10.505 3.108 -5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.169 4.070 -6.602 1.00 0.00 H new ATOM 0 HG LEU A 97 11.402 1.310 -6.640 1.00 0.00 H new ATOM 0 HD11 LEU A 97 9.203 0.565 -7.464 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.100 1.242 -5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 97 8.561 2.206 -7.216 1.00 0.00 H new ATOM 0 HD21 LEU A 97 10.881 1.385 -9.051 1.00 0.00 H new ATOM 0 HD22 LEU A 97 10.301 3.057 -8.868 1.00 0.00 H new ATOM 0 HD23 LEU A 97 12.014 2.673 -8.579 1.00 0.00 H new ATOM 1400 N TYR A 98 13.127 5.962 -5.502 1.00 0.00 N ATOM 1401 CA TYR A 98 13.246 7.419 -5.419 1.00 0.00 C ATOM 1402 C TYR A 98 11.903 8.076 -5.091 1.00 0.00 C ATOM 1403 O TYR A 98 11.678 9.245 -5.407 1.00 0.00 O ATOM 1404 CB TYR A 98 13.807 7.991 -6.723 1.00 0.00 C ATOM 1405 CG TYR A 98 15.143 7.405 -7.109 1.00 0.00 C ATOM 1406 CD1 TYR A 98 16.317 7.869 -6.535 1.00 0.00 C ATOM 1407 CD2 TYR A 98 15.228 6.386 -8.046 1.00 0.00 C ATOM 1408 CE1 TYR A 98 17.542 7.333 -6.884 1.00 0.00 C ATOM 1409 CE2 TYR A 98 16.448 5.844 -8.402 1.00 0.00 C ATOM 1410 CZ TYR A 98 17.602 6.322 -7.820 1.00 0.00 C ATOM 1411 OH TYR A 98 18.821 5.783 -8.170 1.00 0.00 O ATOM 0 H TYR A 98 13.775 5.465 -4.891 1.00 0.00 H new ATOM 0 HA TYR A 98 13.938 7.644 -4.607 1.00 0.00 H new ATOM 0 HB2 TYR A 98 13.093 7.810 -7.527 1.00 0.00 H new ATOM 0 HB3 TYR A 98 13.908 9.072 -6.623 1.00 0.00 H new ATOM 0 HD1 TYR A 98 16.273 8.662 -5.803 1.00 0.00 H new ATOM 0 HD2 TYR A 98 14.326 6.010 -8.505 1.00 0.00 H new ATOM 0 HE1 TYR A 98 18.447 7.704 -6.426 1.00 0.00 H new ATOM 0 HE2 TYR A 98 16.497 5.050 -9.132 1.00 0.00 H new ATOM 0 HH TYR A 98 18.688 5.081 -8.840 1.00 0.00 H new ATOM 1421 N PHE A 99 11.019 7.323 -4.451 1.00 0.00 N ATOM 1422 CA PHE A 99 9.705 7.841 -4.086 1.00 0.00 C ATOM 1423 C PHE A 99 9.656 8.223 -2.614 1.00 0.00 C ATOM 1424 O PHE A 99 10.323 7.615 -1.778 1.00 0.00 O ATOM 1425 CB PHE A 99 8.600 6.824 -4.391 1.00 0.00 C ATOM 1426 CG PHE A 99 8.363 6.590 -5.858 1.00 0.00 C ATOM 1427 CD1 PHE A 99 8.403 7.644 -6.760 1.00 0.00 C ATOM 1428 CD2 PHE A 99 8.091 5.319 -6.336 1.00 0.00 C ATOM 1429 CE1 PHE A 99 8.181 7.431 -8.106 1.00 0.00 C ATOM 1430 CE2 PHE A 99 7.868 5.101 -7.681 1.00 0.00 C ATOM 1431 CZ PHE A 99 7.914 6.158 -8.568 1.00 0.00 C ATOM 0 H PHE A 99 11.185 6.355 -4.174 1.00 0.00 H new ATOM 0 HA PHE A 99 9.534 8.733 -4.688 1.00 0.00 H new ATOM 0 HB2 PHE A 99 8.856 5.875 -3.920 1.00 0.00 H new ATOM 0 HB3 PHE A 99 7.671 7.166 -3.935 1.00 0.00 H new ATOM 0 HD1 PHE A 99 8.610 8.643 -6.405 1.00 0.00 H new ATOM 0 HD2 PHE A 99 8.053 4.488 -5.648 1.00 0.00 H new ATOM 0 HE1 PHE A 99 8.216 8.260 -8.797 1.00 0.00 H new ATOM 0 HE2 PHE A 99 7.658 4.104 -8.039 1.00 0.00 H new ATOM 0 HZ PHE A 99 7.742 5.989 -9.621 1.00 0.00 H new ATOM 1441 N GLN A 100 8.866 9.241 -2.321 1.00 0.00 N ATOM 1442 CA GLN A 100 8.676 9.724 -0.964 1.00 0.00 C ATOM 1443 C GLN A 100 7.273 10.300 -0.831 1.00 0.00 C ATOM 1444 O GLN A 100 6.408 9.633 -0.237 1.00 0.00 O ATOM 1445 CB GLN A 100 9.732 10.784 -0.620 1.00 0.00 C ATOM 1446 CG GLN A 100 9.499 11.501 0.707 1.00 0.00 C ATOM 1447 CD GLN A 100 9.584 10.588 1.917 1.00 0.00 C ATOM 1448 OE1 GLN A 100 10.659 10.396 2.489 1.00 0.00 O ATOM 1449 NE2 GLN A 100 8.454 10.032 2.322 1.00 0.00 N ATOM 1450 OXT GLN A 100 7.029 11.401 -1.363 1.00 0.00 O ATOM 0 H GLN A 100 8.335 9.759 -3.021 1.00 0.00 H new ATOM 0 HA GLN A 100 8.792 8.896 -0.264 1.00 0.00 H new ATOM 0 HB2 GLN A 100 10.712 10.307 -0.594 1.00 0.00 H new ATOM 0 HB3 GLN A 100 9.759 11.525 -1.419 1.00 0.00 H new ATOM 0 HG2 GLN A 100 10.234 12.299 0.813 1.00 0.00 H new ATOM 0 HG3 GLN A 100 8.517 11.973 0.687 1.00 0.00 H new ATOM 0 HE21 GLN A 100 7.586 10.217 1.820 1.00 0.00 H new ATOM 0 HE22 GLN A 100 8.451 9.418 3.136 1.00 0.00 H new TER 1459 GLN A 100 HETATM 1460 FE1 FES A 201 2.393 -12.432 -1.113 1.00 0.00 FE HETATM 1461 FE2 FES A 201 0.736 -9.779 -1.680 1.00 0.00 FE HETATM 1462 S1 FES A 201 0.627 -11.883 -2.303 1.00 0.00 S HETATM 1463 S2 FES A 201 2.202 -10.443 -0.184 1.00 0.00 S