USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 470 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 52 GLN : amide:sc= -5.88! C(o=-5.9!,f=-7.8!) USER MOD Set 1.2: A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00581 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 26:sc= 0.069 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 166:sc=-0.00273 (180deg=-0.117) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc=-0.00164 K(o=-0.0016,f=1.2) USER MOD Single : A 28 HIS : no HE2:sc= -6.23! C(o=-6.2!,f=-7.1!) USER MOD Single : A 36 THR OG1 : rot 125:sc= -0.48 USER MOD Single : A 38 SER OG : rot -59:sc= 0.0599 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 156:sc= -0.0978 (180deg=-0.526) USER MOD Single : A 44 GLN : amide:sc= -1.7 K(o=-1.7,f=-3!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.0455 K(o=-0.046,f=-0.55) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= -0.0869 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.957 -26.097 -1.277 1.00 0.00 N ATOM 2 CA GLY A 1 10.332 -25.858 0.011 1.00 0.00 C ATOM 3 C GLY A 1 8.841 -25.611 -0.105 1.00 0.00 C ATOM 4 O GLY A 1 8.414 -24.563 -0.590 1.00 0.00 O ATOM 0 H1 GLY A 1 11.975 -26.260 -1.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.528 -26.933 -1.721 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.816 -25.269 -1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.506 -26.716 0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.804 -24.998 0.486 1.00 0.00 H new ATOM 8 N SER A 2 8.046 -26.579 0.339 1.00 0.00 N ATOM 9 CA SER A 2 6.594 -26.464 0.278 1.00 0.00 C ATOM 10 C SER A 2 6.093 -25.385 1.233 1.00 0.00 C ATOM 11 O SER A 2 5.253 -24.562 0.872 1.00 0.00 O ATOM 12 CB SER A 2 5.940 -27.805 0.618 1.00 0.00 C ATOM 13 OG SER A 2 6.341 -28.257 1.900 1.00 0.00 O ATOM 0 H SER A 2 8.383 -27.452 0.745 1.00 0.00 H new ATOM 0 HA SER A 2 6.320 -26.181 -0.738 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.855 -27.702 0.588 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.211 -28.546 -0.134 1.00 0.00 H new ATOM 0 HG SER A 2 5.908 -29.115 2.095 1.00 0.00 H new ATOM 19 N SER A 3 6.616 -25.396 2.455 1.00 0.00 N ATOM 20 CA SER A 3 6.221 -24.422 3.465 1.00 0.00 C ATOM 21 C SER A 3 7.417 -23.586 3.911 1.00 0.00 C ATOM 22 O SER A 3 8.406 -24.116 4.415 1.00 0.00 O ATOM 23 CB SER A 3 5.600 -25.129 4.671 1.00 0.00 C ATOM 24 OG SER A 3 4.282 -25.564 4.385 1.00 0.00 O ATOM 0 H SER A 3 7.315 -26.069 2.769 1.00 0.00 H new ATOM 0 HA SER A 3 5.480 -23.757 3.022 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.215 -25.984 4.952 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.585 -24.452 5.525 1.00 0.00 H new ATOM 0 HG SER A 3 3.908 -26.014 5.171 1.00 0.00 H new ATOM 30 N GLY A 4 7.317 -22.274 3.721 1.00 0.00 N ATOM 31 CA GLY A 4 8.397 -21.384 4.109 1.00 0.00 C ATOM 32 C GLY A 4 8.027 -19.922 3.954 1.00 0.00 C ATOM 33 O GLY A 4 6.886 -19.534 4.202 1.00 0.00 O ATOM 0 H GLY A 4 6.508 -21.811 3.306 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.669 -21.579 5.146 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.277 -21.599 3.503 1.00 0.00 H new ATOM 37 N SER A 5 8.995 -19.109 3.545 1.00 0.00 N ATOM 38 CA SER A 5 8.768 -17.680 3.363 1.00 0.00 C ATOM 39 C SER A 5 8.635 -17.336 1.883 1.00 0.00 C ATOM 40 O SER A 5 9.466 -17.730 1.065 1.00 0.00 O ATOM 41 CB SER A 5 9.911 -16.877 3.985 1.00 0.00 C ATOM 42 OG SER A 5 11.156 -17.233 3.409 1.00 0.00 O ATOM 0 H SER A 5 9.945 -19.415 3.333 1.00 0.00 H new ATOM 0 HA SER A 5 7.836 -17.418 3.864 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.732 -15.812 3.841 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.940 -17.053 5.060 1.00 0.00 H new ATOM 0 HG SER A 5 11.010 -17.583 2.505 1.00 0.00 H new ATOM 48 N SER A 6 7.582 -16.597 1.546 1.00 0.00 N ATOM 49 CA SER A 6 7.337 -16.202 0.164 1.00 0.00 C ATOM 50 C SER A 6 7.489 -14.693 -0.005 1.00 0.00 C ATOM 51 O SER A 6 6.584 -13.926 0.319 1.00 0.00 O ATOM 52 CB SER A 6 5.936 -16.636 -0.272 1.00 0.00 C ATOM 53 OG SER A 6 5.753 -18.029 -0.088 1.00 0.00 O ATOM 0 H SER A 6 6.886 -16.260 2.211 1.00 0.00 H new ATOM 0 HA SER A 6 8.076 -16.697 -0.466 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.188 -16.089 0.301 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.783 -16.381 -1.321 1.00 0.00 H new ATOM 0 HG SER A 6 4.850 -18.281 -0.372 1.00 0.00 H new ATOM 59 N GLY A 7 8.644 -14.275 -0.515 1.00 0.00 N ATOM 60 CA GLY A 7 8.896 -12.860 -0.718 1.00 0.00 C ATOM 61 C GLY A 7 8.038 -12.271 -1.820 1.00 0.00 C ATOM 62 O GLY A 7 7.878 -12.874 -2.882 1.00 0.00 O ATOM 0 H GLY A 7 9.409 -14.891 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.707 -12.323 0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.948 -12.713 -0.963 1.00 0.00 H new ATOM 66 N CYS A 8 7.484 -11.090 -1.569 1.00 0.00 N ATOM 67 CA CYS A 8 6.635 -10.419 -2.546 1.00 0.00 C ATOM 68 C CYS A 8 7.349 -10.292 -3.889 1.00 0.00 C ATOM 69 O CYS A 8 8.482 -10.745 -4.048 1.00 0.00 O ATOM 70 CB CYS A 8 6.232 -9.033 -2.037 1.00 0.00 C ATOM 71 SG CYS A 8 7.563 -7.792 -2.126 1.00 0.00 S ATOM 0 H CYS A 8 7.608 -10.577 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 8 5.738 -11.022 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.380 -8.678 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.900 -9.120 -1.003 1.00 0.00 H new ATOM 76 N VAL A 9 6.677 -9.671 -4.854 1.00 0.00 N ATOM 77 CA VAL A 9 7.246 -9.482 -6.183 1.00 0.00 C ATOM 78 C VAL A 9 7.712 -8.044 -6.382 1.00 0.00 C ATOM 79 O VAL A 9 8.456 -7.744 -7.316 1.00 0.00 O ATOM 80 CB VAL A 9 6.230 -9.839 -7.284 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.856 -11.311 -7.209 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.994 -8.959 -7.173 1.00 0.00 C ATOM 0 H VAL A 9 5.738 -9.290 -4.740 1.00 0.00 H new ATOM 0 HA VAL A 9 8.103 -10.152 -6.259 1.00 0.00 H new ATOM 0 HB VAL A 9 6.692 -9.656 -8.254 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.137 -11.544 -7.995 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.750 -11.921 -7.342 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.412 -11.525 -6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.287 -9.225 -7.959 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.528 -9.108 -6.199 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.281 -7.913 -7.282 1.00 0.00 H new ATOM 92 N LYS A 10 7.268 -7.157 -5.498 1.00 0.00 N ATOM 93 CA LYS A 10 7.640 -5.749 -5.574 1.00 0.00 C ATOM 94 C LYS A 10 9.066 -5.535 -5.076 1.00 0.00 C ATOM 95 O LYS A 10 9.988 -5.338 -5.868 1.00 0.00 O ATOM 96 CB LYS A 10 6.668 -4.898 -4.753 1.00 0.00 C ATOM 97 CG LYS A 10 7.015 -3.420 -4.740 1.00 0.00 C ATOM 98 CD LYS A 10 6.640 -2.748 -6.051 1.00 0.00 C ATOM 99 CE LYS A 10 7.320 -1.396 -6.199 1.00 0.00 C ATOM 100 NZ LYS A 10 8.775 -1.536 -6.483 1.00 0.00 N ATOM 0 H LYS A 10 6.650 -7.388 -4.720 1.00 0.00 H new ATOM 0 HA LYS A 10 7.589 -5.442 -6.619 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.662 -5.023 -5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.651 -5.268 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.494 -2.930 -3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.083 -3.298 -4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.922 -3.391 -6.884 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.559 -2.620 -6.099 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.845 -0.837 -7.005 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.182 -0.818 -5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.154 -0.624 -6.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.271 -1.828 -5.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.917 -2.254 -7.222 1.00 0.00 H new ATOM 114 N CYS A 11 9.240 -5.576 -3.760 1.00 0.00 N ATOM 115 CA CYS A 11 10.553 -5.388 -3.156 1.00 0.00 C ATOM 116 C CYS A 11 11.291 -6.718 -3.033 1.00 0.00 C ATOM 117 O CYS A 11 12.481 -6.753 -2.722 1.00 0.00 O ATOM 118 CB CYS A 11 10.415 -4.740 -1.777 1.00 0.00 C ATOM 119 SG CYS A 11 9.625 -5.806 -0.529 1.00 0.00 S ATOM 0 H CYS A 11 8.487 -5.738 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 11 11.132 -4.730 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.405 -4.455 -1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.835 -3.823 -1.875 1.00 0.00 H new ATOM 124 N ASN A 12 10.576 -7.810 -3.279 1.00 0.00 N ATOM 125 CA ASN A 12 11.162 -9.143 -3.196 1.00 0.00 C ATOM 126 C ASN A 12 11.674 -9.426 -1.787 1.00 0.00 C ATOM 127 O ASN A 12 12.839 -9.775 -1.595 1.00 0.00 O ATOM 128 CB ASN A 12 12.305 -9.284 -4.203 1.00 0.00 C ATOM 129 CG ASN A 12 11.806 -9.519 -5.616 1.00 0.00 C ATOM 130 OD1 ASN A 12 11.558 -10.656 -6.017 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.655 -8.441 -6.377 1.00 0.00 N ATOM 0 H ASN A 12 9.589 -7.799 -3.538 1.00 0.00 H new ATOM 0 HA ASN A 12 10.385 -9.869 -3.434 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.917 -8.382 -4.182 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.948 -10.112 -3.905 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.321 -8.536 -7.336 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.873 -7.518 -6.002 1.00 0.00 H new ATOM 138 N LYS A 13 10.794 -9.273 -0.803 1.00 0.00 N ATOM 139 CA LYS A 13 11.154 -9.513 0.590 1.00 0.00 C ATOM 140 C LYS A 13 10.110 -10.385 1.279 1.00 0.00 C ATOM 141 O LYS A 13 8.911 -10.233 1.049 1.00 0.00 O ATOM 142 CB LYS A 13 11.299 -8.185 1.337 1.00 0.00 C ATOM 143 CG LYS A 13 12.503 -7.369 0.899 1.00 0.00 C ATOM 144 CD LYS A 13 12.916 -6.369 1.966 1.00 0.00 C ATOM 145 CE LYS A 13 14.297 -5.796 1.687 1.00 0.00 C ATOM 146 NZ LYS A 13 15.380 -6.689 2.184 1.00 0.00 N ATOM 0 H LYS A 13 9.826 -8.984 -0.944 1.00 0.00 H new ATOM 0 HA LYS A 13 12.109 -10.038 0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.396 -7.593 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.376 -8.385 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.337 -8.037 0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.269 -6.841 -0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.187 -5.560 2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.912 -6.854 2.942 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.416 -5.643 0.614 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.387 -4.818 2.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.305 -6.263 1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.282 -6.815 3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.311 -7.614 1.714 1.00 0.00 H new ATOM 160 N ALA A 14 10.574 -11.298 2.127 1.00 0.00 N ATOM 161 CA ALA A 14 9.679 -12.191 2.852 1.00 0.00 C ATOM 162 C ALA A 14 8.486 -11.431 3.420 1.00 0.00 C ATOM 163 O ALA A 14 8.626 -10.306 3.900 1.00 0.00 O ATOM 164 CB ALA A 14 10.433 -12.902 3.966 1.00 0.00 C ATOM 0 H ALA A 14 11.564 -11.438 2.328 1.00 0.00 H new ATOM 0 HA ALA A 14 9.301 -12.935 2.150 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.753 -13.566 4.500 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.249 -13.485 3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.839 -12.165 4.659 1.00 0.00 H new ATOM 170 N ILE A 15 7.313 -12.052 3.362 1.00 0.00 N ATOM 171 CA ILE A 15 6.095 -11.433 3.871 1.00 0.00 C ATOM 172 C ILE A 15 5.852 -11.815 5.327 1.00 0.00 C ATOM 173 O ILE A 15 6.004 -12.975 5.710 1.00 0.00 O ATOM 174 CB ILE A 15 4.866 -11.835 3.034 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.002 -11.308 1.604 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.592 -11.311 3.679 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.005 -11.913 0.640 1.00 0.00 C ATOM 0 H ILE A 15 7.180 -12.983 2.968 1.00 0.00 H new ATOM 0 HA ILE A 15 6.235 -10.354 3.799 1.00 0.00 H new ATOM 0 HB ILE A 15 4.810 -12.923 2.996 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.877 -10.225 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.011 -11.510 1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.732 -11.603 3.076 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.492 -11.730 4.680 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.637 -10.224 3.744 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.160 -11.494 -0.354 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.144 -12.994 0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.992 -11.688 0.975 1.00 0.00 H new ATOM 189 N THR A 16 5.470 -10.831 6.136 1.00 0.00 N ATOM 190 CA THR A 16 5.204 -11.064 7.550 1.00 0.00 C ATOM 191 C THR A 16 3.916 -11.856 7.744 1.00 0.00 C ATOM 192 O THR A 16 3.244 -12.213 6.777 1.00 0.00 O ATOM 193 CB THR A 16 5.101 -9.738 8.327 1.00 0.00 C ATOM 194 OG1 THR A 16 4.038 -8.940 7.795 1.00 0.00 O ATOM 195 CG2 THR A 16 6.408 -8.965 8.255 1.00 0.00 C ATOM 0 H THR A 16 5.338 -9.865 5.836 1.00 0.00 H new ATOM 0 HA THR A 16 6.043 -11.641 7.939 1.00 0.00 H new ATOM 0 HB THR A 16 4.893 -9.970 9.371 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.978 -8.100 8.295 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.310 -8.033 8.811 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.209 -9.564 8.688 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.643 -8.744 7.214 1.00 0.00 H new ATOM 203 N SER A 17 3.577 -12.127 9.000 1.00 0.00 N ATOM 204 CA SER A 17 2.370 -12.880 9.321 1.00 0.00 C ATOM 205 C SER A 17 1.144 -11.972 9.306 1.00 0.00 C ATOM 206 O SER A 17 0.250 -12.103 10.141 1.00 0.00 O ATOM 207 CB SER A 17 2.508 -13.546 10.691 1.00 0.00 C ATOM 208 OG SER A 17 3.376 -14.664 10.629 1.00 0.00 O ATOM 0 H SER A 17 4.121 -11.836 9.812 1.00 0.00 H new ATOM 0 HA SER A 17 2.240 -13.651 8.562 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.890 -12.824 11.413 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.527 -13.862 11.046 1.00 0.00 H new ATOM 0 HG SER A 17 3.449 -15.071 11.517 1.00 0.00 H new ATOM 214 N GLY A 18 1.109 -11.051 8.347 1.00 0.00 N ATOM 215 CA GLY A 18 -0.011 -10.135 8.240 1.00 0.00 C ATOM 216 C GLY A 18 0.045 -9.296 6.978 1.00 0.00 C ATOM 217 O GLY A 18 -0.278 -8.109 6.999 1.00 0.00 O ATOM 0 H GLY A 18 1.836 -10.923 7.643 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.942 -10.701 8.255 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.023 -9.478 9.109 1.00 0.00 H new ATOM 221 N GLY A 19 0.458 -9.915 5.876 1.00 0.00 N ATOM 222 CA GLY A 19 0.549 -9.201 4.615 1.00 0.00 C ATOM 223 C GLY A 19 -0.716 -9.319 3.789 1.00 0.00 C ATOM 224 O GLY A 19 -1.789 -9.604 4.322 1.00 0.00 O ATOM 0 H GLY A 19 0.731 -10.897 5.834 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.754 -8.149 4.811 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.391 -9.589 4.042 1.00 0.00 H new ATOM 228 N ILE A 20 -0.592 -9.099 2.485 1.00 0.00 N ATOM 229 CA ILE A 20 -1.735 -9.182 1.584 1.00 0.00 C ATOM 230 C ILE A 20 -1.362 -9.889 0.286 1.00 0.00 C ATOM 231 O ILE A 20 -0.246 -9.746 -0.215 1.00 0.00 O ATOM 232 CB ILE A 20 -2.293 -7.785 1.253 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.225 -6.937 0.560 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.785 -7.098 2.518 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.794 -5.797 -0.256 1.00 0.00 C ATOM 0 H ILE A 20 0.289 -8.862 2.028 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.503 -9.758 2.100 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.137 -7.898 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.549 -6.532 1.313 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.630 -7.578 -0.091 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.176 -6.112 2.268 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.574 -7.696 2.974 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.958 -6.993 3.220 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.980 -5.239 -0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.447 -6.196 -1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.365 -5.134 0.394 1.00 0.00 H new ATOM 247 N THR A 21 -2.304 -10.653 -0.258 1.00 0.00 N ATOM 248 CA THR A 21 -2.076 -11.383 -1.499 1.00 0.00 C ATOM 249 C THR A 21 -2.986 -10.874 -2.611 1.00 0.00 C ATOM 250 O THR A 21 -4.210 -10.904 -2.486 1.00 0.00 O ATOM 251 CB THR A 21 -2.306 -12.894 -1.313 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.518 -13.379 -0.220 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.949 -13.656 -2.580 1.00 0.00 C ATOM 0 H THR A 21 -3.233 -10.782 0.142 1.00 0.00 H new ATOM 0 HA THR A 21 -1.036 -11.214 -1.779 1.00 0.00 H new ATOM 0 HB THR A 21 -3.362 -13.054 -1.098 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.671 -14.340 -0.107 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.120 -14.721 -2.424 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.572 -13.305 -3.403 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.899 -13.488 -2.822 1.00 0.00 H new ATOM 261 N TYR A 22 -2.381 -10.409 -3.698 1.00 0.00 N ATOM 262 CA TYR A 22 -3.137 -9.893 -4.832 1.00 0.00 C ATOM 263 C TYR A 22 -2.974 -10.794 -6.052 1.00 0.00 C ATOM 264 O TYR A 22 -1.881 -11.287 -6.330 1.00 0.00 O ATOM 265 CB TYR A 22 -2.684 -8.471 -5.170 1.00 0.00 C ATOM 266 CG TYR A 22 -3.478 -7.831 -6.286 1.00 0.00 C ATOM 267 CD1 TYR A 22 -3.183 -8.098 -7.617 1.00 0.00 C ATOM 268 CD2 TYR A 22 -4.525 -6.961 -6.009 1.00 0.00 C ATOM 269 CE1 TYR A 22 -3.905 -7.515 -8.640 1.00 0.00 C ATOM 270 CE2 TYR A 22 -5.254 -6.374 -7.026 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.940 -6.654 -8.339 1.00 0.00 C ATOM 272 OH TYR A 22 -5.663 -6.072 -9.355 1.00 0.00 O ATOM 0 H TYR A 22 -1.368 -10.379 -3.818 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.191 -9.875 -4.555 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.764 -7.851 -4.277 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.631 -8.491 -5.450 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.375 -8.773 -7.856 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.774 -6.740 -4.982 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.661 -7.732 -9.669 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.065 -5.700 -6.793 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.356 -5.494 -8.974 1.00 0.00 H new ATOM 282 N GLN A 23 -4.068 -11.003 -6.776 1.00 0.00 N ATOM 283 CA GLN A 23 -4.047 -11.845 -7.967 1.00 0.00 C ATOM 284 C GLN A 23 -3.243 -13.117 -7.720 1.00 0.00 C ATOM 285 O GLN A 23 -2.451 -13.536 -8.564 1.00 0.00 O ATOM 286 CB GLN A 23 -3.457 -11.076 -9.150 1.00 0.00 C ATOM 287 CG GLN A 23 -3.978 -11.543 -10.500 1.00 0.00 C ATOM 288 CD GLN A 23 -3.706 -10.545 -11.608 1.00 0.00 C ATOM 289 OE1 GLN A 23 -2.556 -10.201 -11.882 1.00 0.00 O ATOM 290 NE2 GLN A 23 -4.767 -10.073 -12.253 1.00 0.00 N ATOM 0 H GLN A 23 -4.980 -10.601 -6.559 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.074 -12.126 -8.201 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.680 -10.016 -9.031 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.372 -11.177 -9.134 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.515 -12.497 -10.754 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.051 -11.718 -10.430 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.703 -10.385 -11.993 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.646 -9.398 -13.008 1.00 0.00 H new ATOM 299 N ASP A 24 -3.451 -13.726 -6.558 1.00 0.00 N ATOM 300 CA ASP A 24 -2.745 -14.951 -6.199 1.00 0.00 C ATOM 301 C ASP A 24 -1.238 -14.718 -6.160 1.00 0.00 C ATOM 302 O ASP A 24 -0.455 -15.608 -6.491 1.00 0.00 O ATOM 303 CB ASP A 24 -3.076 -16.064 -7.194 1.00 0.00 C ATOM 304 CG ASP A 24 -4.374 -16.772 -6.861 1.00 0.00 C ATOM 305 OD1 ASP A 24 -5.448 -16.223 -7.185 1.00 0.00 O ATOM 306 OD2 ASP A 24 -4.317 -17.874 -6.276 1.00 0.00 O ATOM 0 H ASP A 24 -4.103 -13.392 -5.848 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.073 -15.253 -5.204 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.143 -15.642 -8.197 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.263 -16.790 -7.207 1.00 0.00 H new ATOM 311 N GLN A 25 -0.840 -13.517 -5.753 1.00 0.00 N ATOM 312 CA GLN A 25 0.573 -13.167 -5.672 1.00 0.00 C ATOM 313 C GLN A 25 0.883 -12.455 -4.360 1.00 0.00 C ATOM 314 O GLN A 25 0.085 -11.669 -3.848 1.00 0.00 O ATOM 315 CB GLN A 25 0.969 -12.281 -6.854 1.00 0.00 C ATOM 316 CG GLN A 25 0.739 -12.932 -8.208 1.00 0.00 C ATOM 317 CD GLN A 25 1.807 -13.950 -8.556 1.00 0.00 C ATOM 318 OE1 GLN A 25 1.746 -15.103 -8.128 1.00 0.00 O ATOM 319 NE2 GLN A 25 2.795 -13.528 -9.336 1.00 0.00 N ATOM 0 H GLN A 25 -1.476 -12.770 -5.474 1.00 0.00 H new ATOM 0 HA GLN A 25 1.153 -14.089 -5.709 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.402 -11.352 -6.806 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.022 -12.017 -6.762 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.236 -13.419 -8.212 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.713 -12.161 -8.978 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.806 -12.564 -9.668 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.543 -14.168 -9.603 1.00 0.00 H new ATOM 328 N PRO A 26 2.070 -12.733 -3.801 1.00 0.00 N ATOM 329 CA PRO A 26 2.513 -12.129 -2.541 1.00 0.00 C ATOM 330 C PRO A 26 2.821 -10.643 -2.688 1.00 0.00 C ATOM 331 O PRO A 26 3.725 -10.257 -3.429 1.00 0.00 O ATOM 332 CB PRO A 26 3.786 -12.908 -2.202 1.00 0.00 C ATOM 333 CG PRO A 26 4.291 -13.399 -3.515 1.00 0.00 C ATOM 334 CD PRO A 26 3.071 -13.660 -4.356 1.00 0.00 C ATOM 0 HA PRO A 26 1.745 -12.185 -1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.520 -12.271 -1.709 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.575 -13.735 -1.524 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.939 -12.659 -3.986 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.881 -14.307 -3.391 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.260 -13.462 -5.411 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.744 -14.697 -4.280 1.00 0.00 H new ATOM 342 N TRP A 27 2.064 -9.814 -1.977 1.00 0.00 N ATOM 343 CA TRP A 27 2.258 -8.369 -2.029 1.00 0.00 C ATOM 344 C TRP A 27 2.260 -7.770 -0.627 1.00 0.00 C ATOM 345 O TRP A 27 1.624 -8.298 0.286 1.00 0.00 O ATOM 346 CB TRP A 27 1.161 -7.717 -2.873 1.00 0.00 C ATOM 347 CG TRP A 27 1.425 -7.789 -4.347 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.053 -8.791 -5.198 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.119 -6.821 -5.142 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.474 -8.504 -6.474 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.130 -7.301 -6.466 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.730 -5.596 -4.864 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.729 -6.597 -7.508 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.324 -4.898 -5.899 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.320 -5.400 -7.207 1.00 0.00 C ATOM 0 H TRP A 27 1.311 -10.117 -1.359 1.00 0.00 H new ATOM 0 HA TRP A 27 3.226 -8.173 -2.490 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.209 -8.203 -2.657 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.059 -6.672 -2.580 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.508 -9.678 -4.910 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.323 -9.091 -7.294 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.738 -5.201 -3.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.727 -6.982 -8.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.799 -3.950 -5.696 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.793 -4.831 -7.994 1.00 0.00 H new ATOM 366 N HIS A 28 2.980 -6.665 -0.462 1.00 0.00 N ATOM 367 CA HIS A 28 3.065 -5.993 0.831 1.00 0.00 C ATOM 368 C HIS A 28 2.129 -4.790 0.880 1.00 0.00 C ATOM 369 O HIS A 28 1.694 -4.287 -0.156 1.00 0.00 O ATOM 370 CB HIS A 28 4.502 -5.549 1.105 1.00 0.00 C ATOM 371 CG HIS A 28 5.473 -6.685 1.200 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.799 -6.515 1.535 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.303 -8.013 1.002 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.404 -7.690 1.538 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.518 -8.615 1.218 1.00 0.00 N ATOM 0 H HIS A 28 3.513 -6.216 -1.207 1.00 0.00 H new ATOM 0 HA HIS A 28 2.759 -6.700 1.602 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.822 -4.874 0.312 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.527 -4.982 2.036 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.244 -5.622 1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.383 -8.507 0.726 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.446 -7.864 1.764 1.00 0.00 H new ATOM 383 N ALA A 29 1.822 -4.333 2.089 1.00 0.00 N ATOM 384 CA ALA A 29 0.939 -3.188 2.273 1.00 0.00 C ATOM 385 C ALA A 29 1.545 -1.926 1.669 1.00 0.00 C ATOM 386 O ALA A 29 0.830 -1.077 1.135 1.00 0.00 O ATOM 387 CB ALA A 29 0.645 -2.980 3.751 1.00 0.00 C ATOM 0 H ALA A 29 2.172 -4.739 2.957 1.00 0.00 H new ATOM 0 HA ALA A 29 0.003 -3.395 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.016 -2.122 3.873 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.162 -3.870 4.155 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.578 -2.799 4.286 1.00 0.00 H new ATOM 393 N ASP A 30 2.865 -1.808 1.758 1.00 0.00 N ATOM 394 CA ASP A 30 3.567 -0.648 1.219 1.00 0.00 C ATOM 395 C ASP A 30 3.870 -0.837 -0.264 1.00 0.00 C ATOM 396 O ASP A 30 3.913 0.128 -1.027 1.00 0.00 O ATOM 397 CB ASP A 30 4.865 -0.407 1.992 1.00 0.00 C ATOM 398 CG ASP A 30 6.019 -1.230 1.455 1.00 0.00 C ATOM 399 OD1 ASP A 30 6.381 -1.044 0.275 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.560 -2.061 2.215 1.00 0.00 O ATOM 0 H ASP A 30 3.471 -2.501 2.198 1.00 0.00 H new ATOM 0 HA ASP A 30 2.920 0.222 1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.123 0.651 1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.709 -0.648 3.043 1.00 0.00 H new ATOM 405 N CYS A 31 4.081 -2.086 -0.665 1.00 0.00 N ATOM 406 CA CYS A 31 4.383 -2.403 -2.056 1.00 0.00 C ATOM 407 C CYS A 31 3.126 -2.318 -2.917 1.00 0.00 C ATOM 408 O CYS A 31 3.204 -2.109 -4.128 1.00 0.00 O ATOM 409 CB CYS A 31 4.994 -3.801 -2.161 1.00 0.00 C ATOM 410 SG CYS A 31 6.689 -3.924 -1.506 1.00 0.00 S ATOM 0 H CYS A 31 4.048 -2.896 -0.046 1.00 0.00 H new ATOM 0 HA CYS A 31 5.103 -1.672 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.357 -4.505 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.997 -4.107 -3.207 1.00 0.00 H new ATOM 415 N PHE A 32 1.969 -2.481 -2.284 1.00 0.00 N ATOM 416 CA PHE A 32 0.696 -2.424 -2.992 1.00 0.00 C ATOM 417 C PHE A 32 0.217 -0.982 -3.134 1.00 0.00 C ATOM 418 O PHE A 32 -0.985 -0.717 -3.177 1.00 0.00 O ATOM 419 CB PHE A 32 -0.359 -3.254 -2.257 1.00 0.00 C ATOM 420 CG PHE A 32 -1.599 -3.501 -3.067 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.549 -4.270 -4.218 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.815 -2.963 -2.677 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.689 -4.500 -4.965 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.958 -3.190 -3.420 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.895 -3.959 -4.566 1.00 0.00 C ATOM 0 H PHE A 32 1.887 -2.654 -1.282 1.00 0.00 H new ATOM 0 HA PHE A 32 0.844 -2.839 -3.989 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.077 -4.212 -1.974 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.633 -2.743 -1.334 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.608 -4.695 -4.535 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.870 -2.360 -1.783 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.636 -5.102 -5.860 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.900 -2.766 -3.105 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.787 -4.137 -5.148 1.00 0.00 H new ATOM 435 N VAL A 33 1.165 -0.054 -3.206 1.00 0.00 N ATOM 436 CA VAL A 33 0.842 1.361 -3.343 1.00 0.00 C ATOM 437 C VAL A 33 1.042 1.833 -4.779 1.00 0.00 C ATOM 438 O VAL A 33 1.810 1.242 -5.538 1.00 0.00 O ATOM 439 CB VAL A 33 1.702 2.227 -2.405 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.446 1.857 -0.952 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.177 2.081 -2.749 1.00 0.00 C ATOM 0 H VAL A 33 2.164 -0.257 -3.172 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.207 1.474 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 33 1.421 3.271 -2.544 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.063 2.480 -0.304 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.394 2.018 -0.716 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.697 0.808 -0.794 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.771 2.700 -2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.475 1.038 -2.640 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.344 2.400 -3.778 1.00 0.00 H new ATOM 451 N CYS A 34 0.346 2.904 -5.146 1.00 0.00 N ATOM 452 CA CYS A 34 0.446 3.458 -6.491 1.00 0.00 C ATOM 453 C CYS A 34 1.880 3.878 -6.801 1.00 0.00 C ATOM 454 O CYS A 34 2.686 4.091 -5.895 1.00 0.00 O ATOM 455 CB CYS A 34 -0.493 4.657 -6.642 1.00 0.00 C ATOM 456 SG CYS A 34 0.100 6.173 -5.825 1.00 0.00 S ATOM 0 H CYS A 34 -0.294 3.406 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 34 0.152 2.683 -7.199 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.636 4.861 -7.703 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.469 4.395 -6.233 1.00 0.00 H new ATOM 461 N VAL A 35 2.191 3.997 -8.088 1.00 0.00 N ATOM 462 CA VAL A 35 3.526 4.393 -8.518 1.00 0.00 C ATOM 463 C VAL A 35 3.595 5.892 -8.788 1.00 0.00 C ATOM 464 O VAL A 35 4.281 6.338 -9.707 1.00 0.00 O ATOM 465 CB VAL A 35 3.955 3.634 -9.788 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.981 2.135 -9.531 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.027 3.968 -10.947 1.00 0.00 C ATOM 0 H VAL A 35 1.536 3.825 -8.851 1.00 0.00 H new ATOM 0 HA VAL A 35 4.207 4.141 -7.705 1.00 0.00 H new ATOM 0 HB VAL A 35 4.963 3.950 -10.056 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.286 1.615 -10.439 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.689 1.915 -8.732 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.987 1.799 -9.237 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.345 3.423 -11.836 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.007 3.681 -10.691 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.064 5.039 -11.145 1.00 0.00 H new ATOM 477 N THR A 36 2.878 6.666 -7.979 1.00 0.00 N ATOM 478 CA THR A 36 2.857 8.116 -8.130 1.00 0.00 C ATOM 479 C THR A 36 3.127 8.811 -6.800 1.00 0.00 C ATOM 480 O THR A 36 4.199 9.379 -6.591 1.00 0.00 O ATOM 481 CB THR A 36 1.505 8.603 -8.686 1.00 0.00 C ATOM 482 OG1 THR A 36 1.174 7.876 -9.874 1.00 0.00 O ATOM 483 CG2 THR A 36 1.551 10.092 -8.992 1.00 0.00 C ATOM 0 H THR A 36 2.304 6.313 -7.213 1.00 0.00 H new ATOM 0 HA THR A 36 3.646 8.372 -8.837 1.00 0.00 H new ATOM 0 HB THR A 36 0.741 8.428 -7.929 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.288 7.469 -9.772 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.586 10.413 -9.383 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.774 10.644 -8.079 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.326 10.287 -9.733 1.00 0.00 H new ATOM 491 N CYS A 37 2.148 8.762 -5.903 1.00 0.00 N ATOM 492 CA CYS A 37 2.279 9.387 -4.593 1.00 0.00 C ATOM 493 C CYS A 37 2.522 8.338 -3.511 1.00 0.00 C ATOM 494 O CYS A 37 2.756 8.671 -2.350 1.00 0.00 O ATOM 495 CB CYS A 37 1.023 10.195 -4.261 1.00 0.00 C ATOM 496 SG CYS A 37 -0.432 9.176 -3.859 1.00 0.00 S ATOM 0 H CYS A 37 1.255 8.295 -6.060 1.00 0.00 H new ATOM 0 HA CYS A 37 3.137 10.058 -4.624 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.238 10.851 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.781 10.836 -5.109 1.00 0.00 H new ATOM 501 N SER A 38 2.465 7.069 -3.903 1.00 0.00 N ATOM 502 CA SER A 38 2.676 5.970 -2.967 1.00 0.00 C ATOM 503 C SER A 38 1.559 5.920 -1.929 1.00 0.00 C ATOM 504 O SER A 38 1.813 5.944 -0.724 1.00 0.00 O ATOM 505 CB SER A 38 4.029 6.118 -2.270 1.00 0.00 C ATOM 506 OG SER A 38 4.316 4.986 -1.467 1.00 0.00 O ATOM 0 H SER A 38 2.275 6.776 -4.861 1.00 0.00 H new ATOM 0 HA SER A 38 2.667 5.037 -3.531 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.813 6.247 -3.016 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.027 7.015 -1.651 1.00 0.00 H new ATOM 0 HG SER A 38 3.616 4.879 -0.790 1.00 0.00 H new ATOM 512 N LYS A 39 0.320 5.850 -2.404 1.00 0.00 N ATOM 513 CA LYS A 39 -0.837 5.795 -1.520 1.00 0.00 C ATOM 514 C LYS A 39 -1.253 4.352 -1.257 1.00 0.00 C ATOM 515 O LYS A 39 -1.083 3.480 -2.110 1.00 0.00 O ATOM 516 CB LYS A 39 -2.008 6.572 -2.128 1.00 0.00 C ATOM 517 CG LYS A 39 -3.256 6.567 -1.263 1.00 0.00 C ATOM 518 CD LYS A 39 -4.063 7.843 -1.442 1.00 0.00 C ATOM 519 CE LYS A 39 -4.796 8.222 -0.164 1.00 0.00 C ATOM 520 NZ LYS A 39 -5.183 9.660 -0.153 1.00 0.00 N ATOM 0 H LYS A 39 0.092 5.830 -3.398 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.559 6.253 -0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.699 7.603 -2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.249 6.146 -3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.874 5.706 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.974 6.458 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.400 8.656 -1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.783 7.710 -2.250 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.688 7.605 -0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.160 8.010 0.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.680 9.879 0.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.330 10.250 -0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.810 9.857 -0.959 1.00 0.00 H new ATOM 534 N LYS A 40 -1.801 4.105 -0.072 1.00 0.00 N ATOM 535 CA LYS A 40 -2.244 2.767 0.303 1.00 0.00 C ATOM 536 C LYS A 40 -3.458 2.346 -0.519 1.00 0.00 C ATOM 537 O LYS A 40 -4.567 2.836 -0.303 1.00 0.00 O ATOM 538 CB LYS A 40 -2.583 2.719 1.794 1.00 0.00 C ATOM 539 CG LYS A 40 -1.361 2.713 2.696 1.00 0.00 C ATOM 540 CD LYS A 40 -1.740 2.462 4.147 1.00 0.00 C ATOM 541 CE LYS A 40 -0.727 3.076 5.101 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.721 4.563 5.021 1.00 0.00 N ATOM 0 H LYS A 40 -1.949 4.814 0.646 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.430 2.071 0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.205 3.579 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.177 1.827 1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.665 1.943 2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.843 3.668 2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.727 2.880 4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.807 1.389 4.327 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.956 2.768 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.268 2.696 4.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.357 4.957 5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.112 4.866 4.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.690 4.906 4.861 1.00 0.00 H new ATOM 556 N LEU A 41 -3.241 1.435 -1.461 1.00 0.00 N ATOM 557 CA LEU A 41 -4.319 0.946 -2.315 1.00 0.00 C ATOM 558 C LEU A 41 -5.116 -0.149 -1.613 1.00 0.00 C ATOM 559 O LEU A 41 -6.332 -0.244 -1.773 1.00 0.00 O ATOM 560 CB LEU A 41 -3.751 0.415 -3.632 1.00 0.00 C ATOM 561 CG LEU A 41 -2.851 1.375 -4.411 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.192 0.660 -5.580 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.648 2.576 -4.899 1.00 0.00 C ATOM 0 H LEU A 41 -2.329 1.020 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.990 1.779 -2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.184 -0.492 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.584 0.128 -4.274 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.068 1.731 -3.742 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.556 1.359 -6.122 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.587 -0.167 -5.207 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.960 0.274 -6.250 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.991 3.248 -5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.453 2.238 -5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.071 3.103 -4.044 1.00 0.00 H new ATOM 575 N ALA A 42 -4.421 -0.972 -0.835 1.00 0.00 N ATOM 576 CA ALA A 42 -5.065 -2.058 -0.105 1.00 0.00 C ATOM 577 C ALA A 42 -6.412 -1.618 0.458 1.00 0.00 C ATOM 578 O ALA A 42 -6.476 -0.788 1.364 1.00 0.00 O ATOM 579 CB ALA A 42 -4.159 -2.552 1.013 1.00 0.00 C ATOM 0 H ALA A 42 -3.413 -0.908 -0.694 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.243 -2.877 -0.802 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.652 -3.363 1.550 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.223 -2.914 0.589 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.952 -1.733 1.702 1.00 0.00 H new ATOM 585 N GLY A 43 -7.488 -2.180 -0.085 1.00 0.00 N ATOM 586 CA GLY A 43 -8.819 -1.832 0.376 1.00 0.00 C ATOM 587 C GLY A 43 -9.333 -0.550 -0.250 1.00 0.00 C ATOM 588 O GLY A 43 -10.524 -0.425 -0.532 1.00 0.00 O ATOM 0 H GLY A 43 -7.461 -2.870 -0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.505 -2.647 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.808 -1.724 1.461 1.00 0.00 H new ATOM 592 N GLN A 44 -8.432 0.403 -0.465 1.00 0.00 N ATOM 593 CA GLN A 44 -8.802 1.683 -1.059 1.00 0.00 C ATOM 594 C GLN A 44 -9.008 1.545 -2.564 1.00 0.00 C ATOM 595 O GLN A 44 -8.349 0.737 -3.219 1.00 0.00 O ATOM 596 CB GLN A 44 -7.727 2.732 -0.772 1.00 0.00 C ATOM 597 CG GLN A 44 -7.683 3.854 -1.797 1.00 0.00 C ATOM 598 CD GLN A 44 -7.195 5.163 -1.209 1.00 0.00 C ATOM 599 OE1 GLN A 44 -7.226 5.360 0.006 1.00 0.00 O ATOM 600 NE2 GLN A 44 -6.741 6.067 -2.069 1.00 0.00 N ATOM 0 H GLN A 44 -7.442 0.314 -0.237 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.742 2.005 -0.611 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.903 3.160 0.215 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.753 2.243 -0.739 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.030 3.564 -2.620 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.679 3.997 -2.216 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.733 5.862 -3.068 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.400 6.967 -1.731 1.00 0.00 H new ATOM 609 N ARG A 45 -9.925 2.340 -3.106 1.00 0.00 N ATOM 610 CA ARG A 45 -10.218 2.305 -4.533 1.00 0.00 C ATOM 611 C ARG A 45 -8.979 2.658 -5.351 1.00 0.00 C ATOM 612 O ARG A 45 -8.311 3.657 -5.086 1.00 0.00 O ATOM 613 CB ARG A 45 -11.354 3.274 -4.866 1.00 0.00 C ATOM 614 CG ARG A 45 -12.635 2.997 -4.096 1.00 0.00 C ATOM 615 CD ARG A 45 -13.841 3.625 -4.777 1.00 0.00 C ATOM 616 NE ARG A 45 -15.090 2.976 -4.386 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.770 3.293 -3.289 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.325 4.245 -2.481 1.00 0.00 N ATOM 619 NH2 ARG A 45 -16.899 2.658 -3.000 1.00 0.00 N ATOM 0 H ARG A 45 -10.477 3.016 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.526 1.292 -4.790 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.026 4.292 -4.655 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.564 3.222 -5.934 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.784 1.921 -4.010 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.543 3.388 -3.083 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.889 4.684 -4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -13.722 3.560 -5.858 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.460 2.240 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -14.459 4.736 -2.701 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.849 4.486 -1.640 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -17.245 1.926 -3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.420 2.902 -2.158 1.00 0.00 H new ATOM 633 N PHE A 46 -8.678 1.830 -6.346 1.00 0.00 N ATOM 634 CA PHE A 46 -7.519 2.053 -7.202 1.00 0.00 C ATOM 635 C PHE A 46 -7.832 1.683 -8.649 1.00 0.00 C ATOM 636 O PHE A 46 -8.823 1.009 -8.930 1.00 0.00 O ATOM 637 CB PHE A 46 -6.325 1.237 -6.702 1.00 0.00 C ATOM 638 CG PHE A 46 -6.460 -0.238 -6.951 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.346 -0.751 -8.233 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.700 -1.112 -5.903 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.471 -2.108 -8.464 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.826 -2.470 -6.128 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.710 -2.968 -7.411 1.00 0.00 C ATOM 0 H PHE A 46 -9.221 0.999 -6.579 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.268 3.113 -7.163 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.419 1.598 -7.189 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.201 1.407 -5.632 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.157 -0.083 -9.061 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.790 -0.727 -4.898 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.382 -2.495 -9.468 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.015 -3.140 -5.302 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.806 -4.029 -7.590 1.00 0.00 H new ATOM 653 N THR A 47 -6.978 2.129 -9.566 1.00 0.00 N ATOM 654 CA THR A 47 -7.163 1.848 -10.984 1.00 0.00 C ATOM 655 C THR A 47 -5.887 1.293 -11.605 1.00 0.00 C ATOM 656 O THR A 47 -4.806 1.856 -11.434 1.00 0.00 O ATOM 657 CB THR A 47 -7.590 3.110 -11.756 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.748 3.691 -11.144 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.891 2.779 -13.210 1.00 0.00 C ATOM 0 H THR A 47 -6.151 2.686 -9.351 1.00 0.00 H new ATOM 0 HA THR A 47 -7.954 1.102 -11.058 1.00 0.00 H new ATOM 0 HB THR A 47 -6.767 3.824 -11.725 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.012 4.494 -11.640 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.191 3.686 -13.735 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.000 2.365 -13.681 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.699 2.049 -13.257 1.00 0.00 H new ATOM 667 N ALA A 48 -6.019 0.185 -12.328 1.00 0.00 N ATOM 668 CA ALA A 48 -4.876 -0.444 -12.978 1.00 0.00 C ATOM 669 C ALA A 48 -4.785 -0.037 -14.444 1.00 0.00 C ATOM 670 O ALA A 48 -5.756 -0.152 -15.192 1.00 0.00 O ATOM 671 CB ALA A 48 -4.965 -1.958 -12.853 1.00 0.00 C ATOM 0 H ALA A 48 -6.906 -0.295 -12.478 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.971 -0.101 -12.477 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.105 -2.415 -13.343 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.972 -2.236 -11.799 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.881 -2.309 -13.327 1.00 0.00 H new ATOM 677 N VAL A 49 -3.613 0.441 -14.850 1.00 0.00 N ATOM 678 CA VAL A 49 -3.395 0.865 -16.228 1.00 0.00 C ATOM 679 C VAL A 49 -2.362 -0.018 -16.918 1.00 0.00 C ATOM 680 O VAL A 49 -1.404 -0.472 -16.294 1.00 0.00 O ATOM 681 CB VAL A 49 -2.929 2.332 -16.296 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.734 2.763 -17.742 1.00 0.00 C ATOM 683 CG2 VAL A 49 -3.924 3.240 -15.590 1.00 0.00 C ATOM 0 H VAL A 49 -2.799 0.544 -14.244 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.351 0.771 -16.744 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.970 2.415 -15.784 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.405 3.802 -17.771 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.981 2.130 -18.212 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.677 2.666 -18.281 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.579 4.272 -15.648 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.898 3.156 -16.071 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.009 2.944 -14.544 1.00 0.00 H new ATOM 693 N GLU A 50 -2.564 -0.257 -18.210 1.00 0.00 N ATOM 694 CA GLU A 50 -1.649 -1.086 -18.985 1.00 0.00 C ATOM 695 C GLU A 50 -0.207 -0.875 -18.533 1.00 0.00 C ATOM 696 O GLU A 50 0.616 -1.788 -18.598 1.00 0.00 O ATOM 697 CB GLU A 50 -1.779 -0.771 -20.477 1.00 0.00 C ATOM 698 CG GLU A 50 -1.044 0.490 -20.898 1.00 0.00 C ATOM 699 CD GLU A 50 -1.892 1.738 -20.745 1.00 0.00 C ATOM 700 OE1 GLU A 50 -3.070 1.611 -20.350 1.00 0.00 O ATOM 701 OE2 GLU A 50 -1.377 2.842 -21.019 1.00 0.00 O ATOM 0 H GLU A 50 -3.353 0.112 -18.742 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.915 -2.130 -18.817 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.396 -1.614 -21.053 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.835 -0.667 -20.727 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.139 0.595 -20.300 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.730 0.393 -21.937 1.00 0.00 H new ATOM 708 N ASP A 51 0.091 0.336 -18.075 1.00 0.00 N ATOM 709 CA ASP A 51 1.433 0.669 -17.612 1.00 0.00 C ATOM 710 C ASP A 51 1.611 0.290 -16.145 1.00 0.00 C ATOM 711 O ASP A 51 2.383 -0.611 -15.817 1.00 0.00 O ATOM 712 CB ASP A 51 1.706 2.162 -17.802 1.00 0.00 C ATOM 713 CG ASP A 51 2.254 2.479 -19.179 1.00 0.00 C ATOM 714 OD1 ASP A 51 1.445 2.650 -20.116 1.00 0.00 O ATOM 715 OD2 ASP A 51 3.492 2.558 -19.321 1.00 0.00 O ATOM 0 H ASP A 51 -0.579 1.103 -18.014 1.00 0.00 H new ATOM 0 HA ASP A 51 2.147 0.099 -18.206 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.783 2.720 -17.644 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.415 2.498 -17.046 1.00 0.00 H new ATOM 720 N GLN A 52 0.893 0.984 -15.268 1.00 0.00 N ATOM 721 CA GLN A 52 0.973 0.720 -13.836 1.00 0.00 C ATOM 722 C GLN A 52 -0.334 1.086 -13.141 1.00 0.00 C ATOM 723 O GLN A 52 -1.312 1.455 -13.791 1.00 0.00 O ATOM 724 CB GLN A 52 2.131 1.504 -13.216 1.00 0.00 C ATOM 725 CG GLN A 52 3.484 1.176 -13.826 1.00 0.00 C ATOM 726 CD GLN A 52 4.608 2.002 -13.232 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.478 3.214 -13.057 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.720 1.349 -12.917 1.00 0.00 N ATOM 0 H GLN A 52 0.250 1.733 -15.524 1.00 0.00 H new ATOM 0 HA GLN A 52 1.150 -0.347 -13.698 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.939 2.571 -13.331 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.165 1.300 -12.146 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.698 0.118 -13.677 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.444 1.345 -14.902 1.00 0.00 H new ATOM 0 HE21 GLN A 52 5.785 0.344 -13.079 1.00 0.00 H new ATOM 0 HE22 GLN A 52 6.510 1.852 -12.513 1.00 0.00 H new ATOM 737 N TYR A 53 -0.344 0.980 -11.817 1.00 0.00 N ATOM 738 CA TYR A 53 -1.532 1.297 -11.034 1.00 0.00 C ATOM 739 C TYR A 53 -1.463 2.721 -10.491 1.00 0.00 C ATOM 740 O TYR A 53 -0.385 3.227 -10.178 1.00 0.00 O ATOM 741 CB TYR A 53 -1.686 0.306 -9.879 1.00 0.00 C ATOM 742 CG TYR A 53 -1.228 -1.095 -10.217 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.574 -1.686 -11.426 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.451 -1.826 -9.329 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.158 -2.966 -11.740 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.029 -3.106 -9.634 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.386 -3.671 -10.841 1.00 0.00 C ATOM 748 OH TYR A 53 0.031 -4.946 -11.148 1.00 0.00 O ATOM 0 H TYR A 53 0.457 0.677 -11.264 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.399 1.219 -11.689 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.117 0.668 -9.023 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.733 0.274 -9.576 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.178 -1.136 -12.132 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.171 -1.387 -8.383 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -1.436 -3.411 -12.684 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.576 -3.660 -8.932 1.00 0.00 H new ATOM 0 HH TYR A 53 0.567 -5.302 -10.409 1.00 0.00 H new ATOM 758 N TYR A 54 -2.621 3.362 -10.382 1.00 0.00 N ATOM 759 CA TYR A 54 -2.694 4.729 -9.879 1.00 0.00 C ATOM 760 C TYR A 54 -3.925 4.920 -8.999 1.00 0.00 C ATOM 761 O TYR A 54 -5.058 4.734 -9.445 1.00 0.00 O ATOM 762 CB TYR A 54 -2.726 5.722 -11.042 1.00 0.00 C ATOM 763 CG TYR A 54 -1.454 5.737 -11.859 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.118 4.666 -12.678 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.588 6.823 -11.813 1.00 0.00 C ATOM 766 CE1 TYR A 54 0.044 4.675 -13.426 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.574 6.842 -12.559 1.00 0.00 C ATOM 768 CZ TYR A 54 0.886 5.766 -13.364 1.00 0.00 C ATOM 769 OH TYR A 54 2.044 5.780 -14.107 1.00 0.00 O ATOM 0 H TYR A 54 -3.522 2.957 -10.635 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.805 4.915 -9.276 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.564 5.478 -11.694 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.908 6.723 -10.650 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.776 3.812 -12.731 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.828 7.667 -11.183 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.291 3.833 -14.055 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.235 7.695 -12.512 1.00 0.00 H new ATOM 0 HH TYR A 54 2.523 6.621 -13.951 1.00 0.00 H new ATOM 779 N CYS A 55 -3.695 5.294 -7.744 1.00 0.00 N ATOM 780 CA CYS A 55 -4.783 5.512 -6.799 1.00 0.00 C ATOM 781 C CYS A 55 -5.752 6.571 -7.319 1.00 0.00 C ATOM 782 O CYS A 55 -5.341 7.558 -7.929 1.00 0.00 O ATOM 783 CB CYS A 55 -4.228 5.938 -5.439 1.00 0.00 C ATOM 784 SG CYS A 55 -3.613 7.652 -5.389 1.00 0.00 S ATOM 0 H CYS A 55 -2.764 5.452 -7.359 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.325 4.573 -6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.009 5.822 -4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.417 5.264 -5.163 1.00 0.00 H new ATOM 789 N VAL A 56 -7.041 6.358 -7.072 1.00 0.00 N ATOM 790 CA VAL A 56 -8.068 7.294 -7.514 1.00 0.00 C ATOM 791 C VAL A 56 -7.615 8.737 -7.323 1.00 0.00 C ATOM 792 O VAL A 56 -7.889 9.600 -8.158 1.00 0.00 O ATOM 793 CB VAL A 56 -9.389 7.077 -6.752 1.00 0.00 C ATOM 794 CG1 VAL A 56 -10.388 8.172 -7.093 1.00 0.00 C ATOM 795 CG2 VAL A 56 -9.964 5.704 -7.064 1.00 0.00 C ATOM 0 H VAL A 56 -7.398 5.546 -6.569 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.233 7.106 -8.575 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.184 7.126 -5.683 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.315 8.002 -6.545 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.975 9.141 -6.815 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -10.591 8.158 -8.164 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.897 5.567 -6.517 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.155 5.624 -8.134 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -9.252 4.935 -6.764 1.00 0.00 H new ATOM 805 N ASP A 57 -6.921 8.992 -6.220 1.00 0.00 N ATOM 806 CA ASP A 57 -6.428 10.332 -5.919 1.00 0.00 C ATOM 807 C ASP A 57 -5.514 10.836 -7.031 1.00 0.00 C ATOM 808 O ASP A 57 -5.584 12.000 -7.427 1.00 0.00 O ATOM 809 CB ASP A 57 -5.679 10.336 -4.586 1.00 0.00 C ATOM 810 CG ASP A 57 -5.577 11.723 -3.983 1.00 0.00 C ATOM 811 OD1 ASP A 57 -6.624 12.273 -3.582 1.00 0.00 O ATOM 812 OD2 ASP A 57 -4.451 12.259 -3.913 1.00 0.00 O ATOM 0 H ASP A 57 -6.687 8.289 -5.519 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.286 11.000 -5.846 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.188 9.675 -3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.677 9.933 -4.734 1.00 0.00 H new ATOM 817 N CYS A 58 -4.655 9.953 -7.531 1.00 0.00 N ATOM 818 CA CYS A 58 -3.726 10.309 -8.596 1.00 0.00 C ATOM 819 C CYS A 58 -4.408 10.238 -9.960 1.00 0.00 C ATOM 820 O CYS A 58 -4.306 11.164 -10.765 1.00 0.00 O ATOM 821 CB CYS A 58 -2.511 9.379 -8.573 1.00 0.00 C ATOM 822 SG CYS A 58 -1.393 9.651 -7.160 1.00 0.00 S ATOM 0 H CYS A 58 -4.584 8.986 -7.215 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.395 11.334 -8.428 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.858 8.346 -8.554 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.949 9.510 -9.498 1.00 0.00 H new ATOM 827 N TYR A 59 -5.102 9.134 -10.210 1.00 0.00 N ATOM 828 CA TYR A 59 -5.799 8.941 -11.476 1.00 0.00 C ATOM 829 C TYR A 59 -6.765 10.090 -11.748 1.00 0.00 C ATOM 830 O TYR A 59 -6.783 10.658 -12.840 1.00 0.00 O ATOM 831 CB TYR A 59 -6.559 7.613 -11.467 1.00 0.00 C ATOM 832 CG TYR A 59 -6.869 7.083 -12.849 1.00 0.00 C ATOM 833 CD1 TYR A 59 -7.995 7.508 -13.542 1.00 0.00 C ATOM 834 CD2 TYR A 59 -6.033 6.157 -13.461 1.00 0.00 C ATOM 835 CE1 TYR A 59 -8.282 7.025 -14.804 1.00 0.00 C ATOM 836 CE2 TYR A 59 -6.312 5.669 -14.724 1.00 0.00 C ATOM 837 CZ TYR A 59 -7.437 6.106 -15.391 1.00 0.00 C ATOM 838 OH TYR A 59 -7.719 5.624 -16.648 1.00 0.00 O ATOM 0 H TYR A 59 -5.197 8.359 -9.553 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.054 8.921 -12.271 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -5.971 6.871 -10.926 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.492 7.742 -10.919 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.658 8.229 -13.086 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.151 5.813 -12.941 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -9.163 7.365 -15.328 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -5.652 4.949 -15.186 1.00 0.00 H new ATOM 0 HH TYR A 59 -7.025 4.986 -16.917 1.00 0.00 H new ATOM 848 N LYS A 60 -7.567 10.429 -10.744 1.00 0.00 N ATOM 849 CA LYS A 60 -8.535 11.512 -10.871 1.00 0.00 C ATOM 850 C LYS A 60 -7.840 12.827 -11.212 1.00 0.00 C ATOM 851 O LYS A 60 -8.346 13.619 -12.005 1.00 0.00 O ATOM 852 CB LYS A 60 -9.331 11.666 -9.573 1.00 0.00 C ATOM 853 CG LYS A 60 -10.618 12.457 -9.739 1.00 0.00 C ATOM 854 CD LYS A 60 -11.376 12.570 -8.426 1.00 0.00 C ATOM 855 CE LYS A 60 -12.025 11.250 -8.042 1.00 0.00 C ATOM 856 NZ LYS A 60 -13.034 11.422 -6.961 1.00 0.00 N ATOM 0 H LYS A 60 -7.566 9.969 -9.833 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.218 11.262 -11.683 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.570 10.676 -9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.705 12.159 -8.829 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.388 13.454 -10.114 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.250 11.974 -10.485 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.693 12.884 -7.636 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.141 13.342 -8.512 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.503 10.812 -8.918 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.257 10.550 -7.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.454 10.499 -6.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.574 11.817 -6.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.781 12.070 -7.283 1.00 0.00 H new ATOM 870 N ASN A 61 -6.677 13.050 -10.609 1.00 0.00 N ATOM 871 CA ASN A 61 -5.912 14.268 -10.850 1.00 0.00 C ATOM 872 C ASN A 61 -5.279 14.246 -12.238 1.00 0.00 C ATOM 873 O ASN A 61 -5.215 15.270 -12.919 1.00 0.00 O ATOM 874 CB ASN A 61 -4.827 14.433 -9.784 1.00 0.00 C ATOM 875 CG ASN A 61 -3.704 15.344 -10.239 1.00 0.00 C ATOM 876 OD1 ASN A 61 -3.945 16.434 -10.758 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.467 14.900 -10.047 1.00 0.00 N ATOM 0 H ASN A 61 -6.244 12.403 -9.950 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.596 15.115 -10.795 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -5.273 14.837 -8.875 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -4.418 13.455 -9.531 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.671 15.469 -10.334 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.313 13.990 -9.613 1.00 0.00 H new ATOM 884 N PHE A 62 -4.812 13.073 -12.651 1.00 0.00 N ATOM 885 CA PHE A 62 -4.183 12.917 -13.957 1.00 0.00 C ATOM 886 C PHE A 62 -5.204 13.093 -15.077 1.00 0.00 C ATOM 887 O PHE A 62 -4.974 13.837 -16.031 1.00 0.00 O ATOM 888 CB PHE A 62 -3.520 11.542 -14.067 1.00 0.00 C ATOM 889 CG PHE A 62 -3.354 11.069 -15.483 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.323 11.551 -16.272 1.00 0.00 C ATOM 891 CD2 PHE A 62 -4.229 10.141 -16.024 1.00 0.00 C ATOM 892 CE1 PHE A 62 -2.167 11.117 -17.575 1.00 0.00 C ATOM 893 CE2 PHE A 62 -4.078 9.703 -17.327 1.00 0.00 C ATOM 894 CZ PHE A 62 -3.046 10.193 -18.103 1.00 0.00 C ATOM 0 H PHE A 62 -4.857 12.216 -12.100 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.421 13.689 -14.060 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.542 11.580 -13.588 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.117 10.815 -13.517 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.633 12.275 -15.864 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -5.038 9.755 -15.421 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.358 11.500 -18.179 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -4.766 8.979 -17.737 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.927 9.854 -19.121 1.00 0.00 H new ATOM 904 N VAL A 63 -6.333 12.403 -14.954 1.00 0.00 N ATOM 905 CA VAL A 63 -7.391 12.483 -15.955 1.00 0.00 C ATOM 906 C VAL A 63 -8.113 13.823 -15.886 1.00 0.00 C ATOM 907 O VAL A 63 -8.751 14.247 -16.849 1.00 0.00 O ATOM 908 CB VAL A 63 -8.418 11.349 -15.777 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.751 9.992 -15.945 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.097 11.454 -14.420 1.00 0.00 C ATOM 0 H VAL A 63 -6.539 11.782 -14.171 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.913 12.381 -16.929 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.181 11.449 -16.549 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.493 9.204 -15.816 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.316 9.921 -16.942 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.966 9.878 -15.198 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.819 10.645 -14.311 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.348 11.380 -13.632 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.611 12.412 -14.343 1.00 0.00 H new ATOM 920 N SER A 64 -8.007 14.488 -14.739 1.00 0.00 N ATOM 921 CA SER A 64 -8.653 15.780 -14.543 1.00 0.00 C ATOM 922 C SER A 64 -7.618 16.899 -14.467 1.00 0.00 C ATOM 923 O SER A 64 -7.137 17.243 -13.388 1.00 0.00 O ATOM 924 CB SER A 64 -9.497 15.763 -13.266 1.00 0.00 C ATOM 925 OG SER A 64 -10.350 16.893 -13.204 1.00 0.00 O ATOM 0 H SER A 64 -7.480 14.153 -13.932 1.00 0.00 H new ATOM 0 HA SER A 64 -9.303 15.967 -15.398 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.093 14.851 -13.232 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.843 15.749 -12.394 1.00 0.00 H new ATOM 0 HG SER A 64 -10.880 16.858 -12.380 1.00 0.00 H new ATOM 931 N GLY A 65 -7.279 17.462 -15.623 1.00 0.00 N ATOM 932 CA GLY A 65 -6.304 18.536 -15.667 1.00 0.00 C ATOM 933 C GLY A 65 -6.719 19.659 -16.596 1.00 0.00 C ATOM 934 O GLY A 65 -7.383 19.441 -17.610 1.00 0.00 O ATOM 0 H GLY A 65 -7.662 17.193 -16.529 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -6.161 18.934 -14.662 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -5.343 18.137 -15.991 1.00 0.00 H new ATOM 938 N PRO A 66 -6.324 20.894 -16.252 1.00 0.00 N ATOM 939 CA PRO A 66 -6.649 22.080 -17.050 1.00 0.00 C ATOM 940 C PRO A 66 -5.904 22.106 -18.380 1.00 0.00 C ATOM 941 O PRO A 66 -4.841 22.717 -18.495 1.00 0.00 O ATOM 942 CB PRO A 66 -6.197 23.240 -16.160 1.00 0.00 C ATOM 943 CG PRO A 66 -5.137 22.660 -15.290 1.00 0.00 C ATOM 944 CD PRO A 66 -5.530 21.227 -15.058 1.00 0.00 C ATOM 0 HA PRO A 66 -7.705 22.116 -17.316 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.812 24.068 -16.755 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -7.025 23.631 -15.568 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -4.160 22.724 -15.769 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.066 23.203 -14.347 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.657 20.581 -14.963 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -6.112 21.113 -14.144 1.00 0.00 H new ATOM 952 N SER A 67 -6.468 21.440 -19.383 1.00 0.00 N ATOM 953 CA SER A 67 -5.854 21.385 -20.704 1.00 0.00 C ATOM 954 C SER A 67 -5.925 22.744 -21.394 1.00 0.00 C ATOM 955 O SER A 67 -6.897 23.483 -21.235 1.00 0.00 O ATOM 956 CB SER A 67 -6.544 20.326 -21.566 1.00 0.00 C ATOM 957 OG SER A 67 -5.692 19.880 -22.607 1.00 0.00 O ATOM 0 H SER A 67 -7.349 20.931 -19.306 1.00 0.00 H new ATOM 0 HA SER A 67 -4.805 21.115 -20.579 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.836 19.480 -20.944 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.458 20.739 -21.992 1.00 0.00 H new ATOM 0 HG SER A 67 -6.156 19.203 -23.142 1.00 0.00 H new ATOM 963 N SER A 68 -4.888 23.067 -22.160 1.00 0.00 N ATOM 964 CA SER A 68 -4.829 24.338 -22.871 1.00 0.00 C ATOM 965 C SER A 68 -5.915 24.413 -23.940 1.00 0.00 C ATOM 966 O SER A 68 -6.697 25.362 -23.982 1.00 0.00 O ATOM 967 CB SER A 68 -3.453 24.526 -23.512 1.00 0.00 C ATOM 968 OG SER A 68 -3.139 23.444 -24.372 1.00 0.00 O ATOM 0 H SER A 68 -4.077 22.465 -22.304 1.00 0.00 H new ATOM 0 HA SER A 68 -4.997 25.137 -22.149 1.00 0.00 H new ATOM 0 HB2 SER A 68 -3.435 25.459 -24.075 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.694 24.608 -22.734 1.00 0.00 H new ATOM 0 HG SER A 68 -2.256 23.589 -24.771 1.00 0.00 H new ATOM 974 N GLY A 69 -5.956 23.404 -24.805 1.00 0.00 N ATOM 975 CA GLY A 69 -6.948 23.373 -25.863 1.00 0.00 C ATOM 976 C GLY A 69 -6.411 23.904 -27.177 1.00 0.00 C ATOM 977 O GLY A 69 -5.779 24.959 -27.183 1.00 0.00 O ATOM 0 H GLY A 69 -5.319 22.607 -24.792 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -7.294 22.349 -26.003 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -7.814 23.963 -25.563 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.313 -5.992 -0.675 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.333 7.936 -5.600 1.00 0.00 ZN