USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 384 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 18 THR OG1 : rot -86:sc= 2.2 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 158:sc= 1.14 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 147:sc= -1.14 (180deg=-3!) USER MOD Single : A 6 SER OG : rot 160:sc= -0.824 USER MOD Single : A 8 GLN : amide:sc= -0.646 X(o=-0.65,f=-0.45) USER MOD Single : A 13 SER OG : rot 70:sc= -0.0464 USER MOD Single : A 14 GLN : amide:sc= -2.47 K(o=-2.5,f=-1.3) USER MOD Single : A 22 GLN : amide:sc= -0.627 K(o=-0.63,f=0) USER MOD Single : A 24 GLN : amide:sc= -4.51! C(o=-4.5!,f=-6!) USER MOD Single : A 26 ASN : amide:sc= -1.08 K(o=-1.1,f=-2.4!) USER MOD Single : A 27 MET CE :methyl -174:sc= -3.48! (180deg=-3.54!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= -0.897 (180deg=-0.897) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -9.56! C(o=-9.6!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.506 9.726 17.766 1.00 0.00 N ATOM 2 CA GLY A 1 -4.826 9.048 17.652 1.00 0.00 C ATOM 3 C GLY A 1 -4.701 7.607 17.204 1.00 0.00 C ATOM 4 O GLY A 1 -3.616 7.028 17.247 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.610 10.731 17.520 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.156 9.642 18.742 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.829 9.279 17.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.333 9.083 18.616 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.451 9.592 16.944 1.00 0.00 H new ATOM 10 N ARG A 2 -5.816 7.029 16.768 1.00 0.00 N ATOM 11 CA ARG A 2 -5.831 5.645 16.310 1.00 0.00 C ATOM 12 C ARG A 2 -6.785 5.476 15.133 1.00 0.00 C ATOM 13 O ARG A 2 -7.331 4.393 14.912 1.00 0.00 O ATOM 14 CB ARG A 2 -6.243 4.715 17.453 1.00 0.00 C ATOM 15 CG ARG A 2 -7.665 4.946 17.940 1.00 0.00 C ATOM 16 CD ARG A 2 -7.947 4.174 19.218 1.00 0.00 C ATOM 17 NE ARG A 2 -7.121 4.639 20.328 1.00 0.00 N ATOM 18 CZ ARG A 2 -7.165 4.121 21.552 1.00 0.00 C ATOM 19 NH1 ARG A 2 -7.988 3.117 21.824 1.00 0.00 N ATOM 20 NH2 ARG A 2 -6.384 4.608 22.506 1.00 0.00 N ATOM 0 H ARG A 2 -6.721 7.498 16.722 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.825 5.383 15.981 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.144 3.681 17.123 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.555 4.851 18.287 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.823 6.010 18.114 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.370 4.641 17.166 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.000 4.278 19.480 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.764 3.113 19.049 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.472 5.406 20.155 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.591 2.739 21.093 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.018 2.723 22.764 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.749 5.380 22.301 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.418 4.211 23.445 1.00 0.00 H new ATOM 34 N ARG A 3 -6.983 6.553 14.378 1.00 0.00 N ATOM 35 CA ARG A 3 -7.874 6.521 13.226 1.00 0.00 C ATOM 36 C ARG A 3 -7.122 6.103 11.966 1.00 0.00 C ATOM 37 O ARG A 3 -6.811 4.925 11.790 1.00 0.00 O ATOM 38 CB ARG A 3 -8.543 7.884 13.026 1.00 0.00 C ATOM 39 CG ARG A 3 -9.450 8.296 14.177 1.00 0.00 C ATOM 40 CD ARG A 3 -10.655 7.376 14.301 1.00 0.00 C ATOM 41 NE ARG A 3 -11.445 7.663 15.495 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.475 6.922 15.892 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.845 5.863 15.184 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.137 7.239 16.997 1.00 0.00 N ATOM 0 H ARG A 3 -6.539 7.456 14.544 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.650 5.780 13.418 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.771 8.642 12.895 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.127 7.861 12.106 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.884 8.282 15.109 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.789 9.321 14.025 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.284 7.482 13.417 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.318 6.340 14.330 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.193 8.477 16.055 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.339 5.616 14.333 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.635 5.296 15.490 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.856 8.053 17.544 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.927 6.669 17.300 1.00 0.00 H new ATOM 58 N ARG A 4 -6.818 7.066 11.096 1.00 0.00 N ATOM 59 CA ARG A 4 -6.109 6.767 9.858 1.00 0.00 C ATOM 60 C ARG A 4 -4.818 7.571 9.745 1.00 0.00 C ATOM 61 O ARG A 4 -4.082 7.437 8.769 1.00 0.00 O ATOM 62 CB ARG A 4 -7.003 7.041 8.645 1.00 0.00 C ATOM 63 CG ARG A 4 -8.344 6.320 8.684 1.00 0.00 C ATOM 64 CD ARG A 4 -8.190 4.832 8.971 1.00 0.00 C ATOM 65 NE ARG A 4 -7.182 4.194 8.122 1.00 0.00 N ATOM 66 CZ ARG A 4 -7.345 2.997 7.564 1.00 0.00 C ATOM 67 NH1 ARG A 4 -8.474 2.325 7.751 1.00 0.00 N ATOM 68 NH2 ARG A 4 -6.382 2.471 6.821 1.00 0.00 N ATOM 0 H ARG A 4 -7.050 8.051 11.226 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.849 5.709 9.877 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.182 8.114 8.574 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.470 6.746 7.741 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.975 6.772 9.449 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.854 6.453 7.730 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.918 4.694 10.017 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.150 4.337 8.824 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.309 4.693 7.949 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.217 2.726 8.323 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.598 1.408 7.323 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.512 2.984 6.675 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.510 1.553 6.395 1.00 0.00 H new ATOM 82 N ARG A 5 -4.542 8.409 10.740 1.00 0.00 N ATOM 83 CA ARG A 5 -3.321 9.208 10.735 1.00 0.00 C ATOM 84 C ARG A 5 -2.148 8.374 11.232 1.00 0.00 C ATOM 85 O ARG A 5 -1.205 8.892 11.830 1.00 0.00 O ATOM 86 CB ARG A 5 -3.485 10.459 11.598 1.00 0.00 C ATOM 87 CG ARG A 5 -3.904 10.170 13.031 1.00 0.00 C ATOM 88 CD ARG A 5 -2.725 10.225 13.991 1.00 0.00 C ATOM 89 NE ARG A 5 -2.037 11.513 13.945 1.00 0.00 N ATOM 90 CZ ARG A 5 -1.570 12.140 15.020 1.00 0.00 C ATOM 91 NH1 ARG A 5 -1.719 11.603 16.223 1.00 0.00 N ATOM 92 NH2 ARG A 5 -0.953 13.308 14.893 1.00 0.00 N ATOM 0 H ARG A 5 -5.141 8.552 11.553 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.122 9.525 9.711 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.543 11.007 11.609 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.227 11.111 11.138 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.658 10.893 13.341 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.367 9.185 13.082 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.076 10.038 15.006 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.021 9.430 13.746 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.908 11.957 13.036 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.193 10.706 16.326 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.359 12.087 17.046 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.837 13.726 13.970 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.595 13.788 15.719 1.00 0.00 H new ATOM 106 N SER A 6 -2.210 7.077 10.959 1.00 0.00 N ATOM 107 CA SER A 6 -1.172 6.151 11.383 1.00 0.00 C ATOM 108 C SER A 6 -0.788 5.216 10.244 1.00 0.00 C ATOM 109 O SER A 6 0.257 4.568 10.289 1.00 0.00 O ATOM 110 CB SER A 6 -1.646 5.343 12.592 1.00 0.00 C ATOM 111 OG SER A 6 -0.603 4.534 13.105 1.00 0.00 O ATOM 0 H SER A 6 -2.974 6.642 10.442 1.00 0.00 H new ATOM 0 HA SER A 6 -0.292 6.728 11.667 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.001 6.020 13.369 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.490 4.715 12.306 1.00 0.00 H new ATOM 0 HG SER A 6 -0.808 4.283 14.030 1.00 0.00 H new ATOM 117 N VAL A 7 -1.624 5.169 9.211 1.00 0.00 N ATOM 118 CA VAL A 7 -1.355 4.322 8.057 1.00 0.00 C ATOM 119 C VAL A 7 -1.818 4.982 6.763 1.00 0.00 C ATOM 120 O VAL A 7 -1.371 4.634 5.671 1.00 0.00 O ATOM 121 CB VAL A 7 -2.022 2.950 8.192 1.00 0.00 C ATOM 122 CG1 VAL A 7 -3.525 3.073 8.055 1.00 0.00 C ATOM 123 CG2 VAL A 7 -1.459 2.010 7.148 1.00 0.00 C ATOM 0 H VAL A 7 -2.489 5.706 9.151 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.274 4.183 8.020 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.811 2.544 9.182 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.981 2.088 8.154 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.909 3.730 8.835 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.768 3.489 7.077 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.934 1.033 7.244 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.654 2.412 6.154 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.384 1.907 7.293 1.00 0.00 H new ATOM 133 N GLN A 8 -2.714 5.936 6.911 1.00 0.00 N ATOM 134 CA GLN A 8 -3.268 6.674 5.786 1.00 0.00 C ATOM 135 C GLN A 8 -2.812 8.110 5.855 1.00 0.00 C ATOM 136 O GLN A 8 -3.578 9.001 6.221 1.00 0.00 O ATOM 137 CB GLN A 8 -4.771 6.617 5.880 1.00 0.00 C ATOM 138 CG GLN A 8 -5.312 5.207 5.793 1.00 0.00 C ATOM 139 CD GLN A 8 -5.172 4.580 4.412 1.00 0.00 C ATOM 140 OE1 GLN A 8 -4.866 3.394 4.293 1.00 0.00 O ATOM 141 NE2 GLN A 8 -5.424 5.357 3.360 1.00 0.00 N ATOM 0 H GLN A 8 -3.082 6.225 7.817 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.932 6.239 4.845 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.089 7.065 6.821 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.203 7.217 5.079 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.792 4.583 6.520 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.365 5.214 6.074 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.675 6.336 3.498 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.366 4.973 2.417 1.00 0.00 H new ATOM 150 N TRP A 9 -1.563 8.333 5.509 1.00 0.00 N ATOM 151 CA TRP A 9 -1.007 9.660 5.617 1.00 0.00 C ATOM 152 C TRP A 9 0.052 10.013 4.563 1.00 0.00 C ATOM 153 O TRP A 9 -0.263 10.255 3.398 1.00 0.00 O ATOM 154 CB TRP A 9 -0.441 9.793 7.024 1.00 0.00 C ATOM 155 CG TRP A 9 0.154 8.520 7.576 1.00 0.00 C ATOM 156 CD1 TRP A 9 0.156 8.155 8.879 1.00 0.00 C ATOM 157 CD2 TRP A 9 0.800 7.437 6.872 1.00 0.00 C ATOM 158 NE1 TRP A 9 0.776 6.955 9.045 1.00 0.00 N ATOM 159 CE2 TRP A 9 1.182 6.488 7.836 1.00 0.00 C ATOM 160 CE3 TRP A 9 1.100 7.174 5.538 1.00 0.00 C ATOM 161 CZ2 TRP A 9 1.847 5.308 7.509 1.00 0.00 C ATOM 162 CZ3 TRP A 9 1.742 6.004 5.221 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.113 5.084 6.199 1.00 0.00 C ATOM 0 H TRP A 9 -0.922 7.622 5.155 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.808 10.374 5.424 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.325 10.568 7.023 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.234 10.129 7.692 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -0.276 8.737 9.679 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.914 6.481 9.937 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.832 7.880 4.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.139 4.599 8.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.966 5.791 4.186 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.621 4.177 5.908 1.00 0.00 H new ATOM 174 N CYS A 10 1.310 10.033 5.005 1.00 0.00 N ATOM 175 CA CYS A 10 2.449 10.416 4.173 1.00 0.00 C ATOM 176 C CYS A 10 3.059 9.263 3.376 1.00 0.00 C ATOM 177 O CYS A 10 2.964 9.227 2.153 1.00 0.00 O ATOM 178 CB CYS A 10 3.520 11.001 5.090 1.00 0.00 C ATOM 179 SG CYS A 10 5.190 11.057 4.369 1.00 0.00 S ATOM 0 H CYS A 10 1.568 9.781 5.959 1.00 0.00 H new ATOM 0 HA CYS A 10 2.085 11.134 3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.226 12.012 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.554 10.413 6.007 1.00 0.00 H new ATOM 184 N ALA A 11 3.716 8.360 4.093 1.00 0.00 N ATOM 185 CA ALA A 11 4.415 7.209 3.513 1.00 0.00 C ATOM 186 C ALA A 11 3.499 6.239 2.759 1.00 0.00 C ATOM 187 O ALA A 11 3.457 5.052 3.089 1.00 0.00 O ATOM 188 CB ALA A 11 5.115 6.475 4.642 1.00 0.00 C ATOM 0 H ALA A 11 3.782 8.403 5.110 1.00 0.00 H new ATOM 0 HA ALA A 11 5.118 7.589 2.771 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.645 5.611 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.826 7.145 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.377 6.141 5.371 1.00 0.00 H new ATOM 194 N VAL A 12 2.802 6.710 1.728 1.00 0.00 N ATOM 195 CA VAL A 12 1.890 5.846 0.990 1.00 0.00 C ATOM 196 C VAL A 12 2.621 4.656 0.386 1.00 0.00 C ATOM 197 O VAL A 12 3.682 4.796 -0.222 1.00 0.00 O ATOM 198 CB VAL A 12 1.155 6.579 -0.141 1.00 0.00 C ATOM 199 CG1 VAL A 12 -0.269 6.064 -0.270 1.00 0.00 C ATOM 200 CG2 VAL A 12 1.171 8.086 0.068 1.00 0.00 C ATOM 0 H VAL A 12 2.851 7.671 1.390 1.00 0.00 H new ATOM 0 HA VAL A 12 1.157 5.509 1.723 1.00 0.00 H new ATOM 0 HB VAL A 12 1.683 6.374 -1.072 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.776 6.594 -1.076 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.251 4.997 -0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.802 6.231 0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.642 8.573 -0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.681 8.328 1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.202 8.439 0.094 1.00 0.00 H new ATOM 210 N SER A 13 2.033 3.489 0.570 1.00 0.00 N ATOM 211 CA SER A 13 2.592 2.242 0.060 1.00 0.00 C ATOM 212 C SER A 13 1.476 1.269 -0.296 1.00 0.00 C ATOM 213 O SER A 13 0.401 1.303 0.304 1.00 0.00 O ATOM 214 CB SER A 13 3.534 1.619 1.090 1.00 0.00 C ATOM 215 OG SER A 13 4.020 0.364 0.645 1.00 0.00 O ATOM 0 H SER A 13 1.155 3.374 1.076 1.00 0.00 H new ATOM 0 HA SER A 13 3.163 2.461 -0.842 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.371 2.292 1.275 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.010 1.494 2.038 1.00 0.00 H new ATOM 0 HG SER A 13 4.638 0.499 -0.103 1.00 0.00 H new ATOM 221 N GLN A 14 1.733 0.400 -1.267 1.00 0.00 N ATOM 222 CA GLN A 14 0.732 -0.575 -1.694 1.00 0.00 C ATOM 223 C GLN A 14 1.318 -1.987 -1.824 1.00 0.00 C ATOM 224 O GLN A 14 0.765 -2.937 -1.271 1.00 0.00 O ATOM 225 CB GLN A 14 0.100 -0.151 -3.025 1.00 0.00 C ATOM 226 CG GLN A 14 -0.359 1.299 -3.059 1.00 0.00 C ATOM 227 CD GLN A 14 -1.306 1.641 -1.926 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.367 2.786 -1.477 1.00 0.00 O ATOM 229 NE2 GLN A 14 -2.048 0.647 -1.454 1.00 0.00 N ATOM 0 H GLN A 14 2.618 0.349 -1.771 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.035 -0.603 -0.920 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.822 -0.311 -3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.754 -0.796 -3.232 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.512 1.952 -3.009 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.852 1.497 -4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.965 -0.287 -1.856 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.701 0.817 -0.689 1.00 0.00 H new ATOM 238 N PRO A 15 2.443 -2.154 -2.553 1.00 0.00 N ATOM 239 CA PRO A 15 3.069 -3.457 -2.766 1.00 0.00 C ATOM 240 C PRO A 15 4.077 -3.815 -1.679 1.00 0.00 C ATOM 241 O PRO A 15 4.701 -4.873 -1.726 1.00 0.00 O ATOM 242 CB PRO A 15 3.788 -3.280 -4.116 1.00 0.00 C ATOM 243 CG PRO A 15 3.605 -1.838 -4.497 1.00 0.00 C ATOM 244 CD PRO A 15 3.205 -1.119 -3.246 1.00 0.00 C ATOM 0 HA PRO A 15 2.337 -4.265 -2.747 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.846 -3.530 -4.030 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.365 -3.940 -4.873 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.527 -1.424 -4.905 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.840 -1.733 -5.267 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.068 -0.788 -2.668 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.602 -0.235 -3.455 1.00 0.00 H new ATOM 252 N GLU A 16 4.242 -2.921 -0.715 1.00 0.00 N ATOM 253 CA GLU A 16 5.179 -3.151 0.385 1.00 0.00 C ATOM 254 C GLU A 16 4.509 -2.981 1.740 1.00 0.00 C ATOM 255 O GLU A 16 4.969 -3.539 2.737 1.00 0.00 O ATOM 256 CB GLU A 16 6.375 -2.205 0.268 1.00 0.00 C ATOM 257 CG GLU A 16 7.441 -2.433 1.327 1.00 0.00 C ATOM 258 CD GLU A 16 8.595 -1.458 1.211 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.392 -1.593 0.258 1.00 0.00 O ATOM 260 OE2 GLU A 16 8.704 -0.561 2.072 1.00 0.00 O ATOM 0 H GLU A 16 3.744 -2.032 -0.668 1.00 0.00 H new ATOM 0 HA GLU A 16 5.526 -4.182 0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.824 -2.322 -0.718 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.021 -1.176 0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.991 -2.342 2.316 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.820 -3.451 1.242 1.00 0.00 H new ATOM 267 N ALA A 17 3.425 -2.218 1.787 1.00 0.00 N ATOM 268 CA ALA A 17 2.726 -2.009 3.043 1.00 0.00 C ATOM 269 C ALA A 17 1.825 -3.185 3.359 1.00 0.00 C ATOM 270 O ALA A 17 1.818 -3.683 4.486 1.00 0.00 O ATOM 271 CB ALA A 17 1.934 -0.712 3.021 1.00 0.00 C ATOM 0 H ALA A 17 3.017 -1.741 0.983 1.00 0.00 H new ATOM 0 HA ALA A 17 3.473 -1.930 3.833 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.421 -0.582 3.974 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.612 0.126 2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.200 -0.748 2.216 1.00 0.00 H new ATOM 277 N THR A 18 1.057 -3.625 2.369 1.00 0.00 N ATOM 278 CA THR A 18 0.184 -4.768 2.558 1.00 0.00 C ATOM 279 C THR A 18 0.968 -5.914 3.147 1.00 0.00 C ATOM 280 O THR A 18 0.434 -6.736 3.878 1.00 0.00 O ATOM 281 CB THR A 18 -0.431 -5.252 1.250 1.00 0.00 C ATOM 282 OG1 THR A 18 0.543 -5.212 0.201 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.637 -4.419 0.871 1.00 0.00 C ATOM 0 H THR A 18 1.023 -3.210 1.438 1.00 0.00 H new ATOM 0 HA THR A 18 -0.616 -4.446 3.224 1.00 0.00 H new ATOM 0 HB THR A 18 -0.761 -6.281 1.393 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.555 -4.318 -0.200 1.00 0.00 H new ATOM 0 HG21 THR A 18 -2.054 -4.788 -0.066 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.390 -4.490 1.656 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.337 -3.378 0.750 1.00 0.00 H new ATOM 291 N LYS A 19 2.238 -5.974 2.780 1.00 0.00 N ATOM 292 CA LYS A 19 3.127 -7.002 3.289 1.00 0.00 C ATOM 293 C LYS A 19 3.297 -6.827 4.774 1.00 0.00 C ATOM 294 O LYS A 19 2.789 -7.605 5.563 1.00 0.00 O ATOM 295 CB LYS A 19 4.508 -6.934 2.634 1.00 0.00 C ATOM 296 CG LYS A 19 4.576 -7.586 1.274 1.00 0.00 C ATOM 297 CD LYS A 19 3.707 -6.842 0.280 1.00 0.00 C ATOM 298 CE LYS A 19 2.466 -7.644 -0.075 1.00 0.00 C ATOM 299 NZ LYS A 19 1.808 -7.131 -1.307 1.00 0.00 N ATOM 0 H LYS A 19 2.676 -5.321 2.130 1.00 0.00 H new ATOM 0 HA LYS A 19 2.679 -7.968 3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.803 -5.889 2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.234 -7.412 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.608 -7.600 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.249 -8.623 1.346 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.413 -5.880 0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.280 -6.635 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.738 -8.690 -0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.761 -7.608 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.221 -7.881 -1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.209 -6.315 -1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.534 -6.838 -1.992 1.00 0.00 H new ATOM 313 N CYS A 20 3.967 -5.765 5.166 1.00 0.00 N ATOM 314 CA CYS A 20 4.205 -5.542 6.582 1.00 0.00 C ATOM 315 C CYS A 20 2.881 -5.463 7.360 1.00 0.00 C ATOM 316 O CYS A 20 2.866 -5.148 8.548 1.00 0.00 O ATOM 317 CB CYS A 20 5.030 -4.270 6.799 1.00 0.00 C ATOM 318 SG CYS A 20 5.865 -4.185 8.420 1.00 0.00 S ATOM 0 H CYS A 20 4.351 -5.054 4.543 1.00 0.00 H new ATOM 0 HA CYS A 20 4.772 -6.391 6.963 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.781 -4.199 6.012 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.376 -3.404 6.694 1.00 0.00 H new ATOM 323 N PHE A 21 1.771 -5.737 6.668 1.00 0.00 N ATOM 324 CA PHE A 21 0.448 -5.738 7.270 1.00 0.00 C ATOM 325 C PHE A 21 -0.097 -7.165 7.280 1.00 0.00 C ATOM 326 O PHE A 21 -0.676 -7.622 8.265 1.00 0.00 O ATOM 327 CB PHE A 21 -0.481 -4.818 6.476 1.00 0.00 C ATOM 328 CG PHE A 21 -1.521 -4.143 7.318 1.00 0.00 C ATOM 329 CD1 PHE A 21 -2.452 -4.885 8.026 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.564 -2.762 7.401 1.00 0.00 C ATOM 331 CE1 PHE A 21 -3.409 -4.259 8.803 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.519 -2.130 8.174 1.00 0.00 C ATOM 333 CZ PHE A 21 -3.443 -2.879 8.876 1.00 0.00 C ATOM 0 H PHE A 21 1.772 -5.964 5.674 1.00 0.00 H new ATOM 0 HA PHE A 21 0.508 -5.371 8.295 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.117 -4.058 5.974 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.976 -5.399 5.698 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.430 -5.963 7.971 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.843 -2.172 6.855 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.129 -4.847 9.352 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.543 -1.052 8.229 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.191 -2.387 9.481 1.00 0.00 H new ATOM 343 N GLN A 22 0.104 -7.855 6.160 1.00 0.00 N ATOM 344 CA GLN A 22 -0.309 -9.244 6.002 1.00 0.00 C ATOM 345 C GLN A 22 0.890 -10.124 6.320 1.00 0.00 C ATOM 346 O GLN A 22 0.821 -11.027 7.152 1.00 0.00 O ATOM 347 CB GLN A 22 -0.791 -9.493 4.570 1.00 0.00 C ATOM 348 CG GLN A 22 -2.001 -8.657 4.182 1.00 0.00 C ATOM 349 CD GLN A 22 -2.613 -9.083 2.861 1.00 0.00 C ATOM 350 OE1 GLN A 22 -3.818 -8.949 2.650 1.00 0.00 O ATOM 351 NE2 GLN A 22 -1.783 -9.598 1.959 1.00 0.00 N ATOM 0 H GLN A 22 0.559 -7.464 5.335 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.134 -9.475 6.676 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.024 -9.280 3.879 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.037 -10.549 4.457 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.754 -8.731 4.966 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.708 -7.609 4.120 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.790 -9.692 2.174 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.139 -9.899 1.052 1.00 0.00 H new ATOM 360 N TRP A 23 1.987 -9.840 5.626 1.00 0.00 N ATOM 361 CA TRP A 23 3.258 -10.516 5.841 1.00 0.00 C ATOM 362 C TRP A 23 3.620 -10.440 7.315 1.00 0.00 C ATOM 363 O TRP A 23 4.384 -11.255 7.822 1.00 0.00 O ATOM 364 CB TRP A 23 4.337 -9.854 4.986 1.00 0.00 C ATOM 365 CG TRP A 23 5.719 -10.228 5.355 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.392 -11.320 4.960 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.590 -9.497 6.184 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.657 -11.316 5.492 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.798 -10.197 6.251 1.00 0.00 C ATOM 370 CE3 TRP A 23 6.459 -8.314 6.874 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.877 -9.743 6.984 1.00 0.00 C ATOM 372 CZ3 TRP A 23 7.518 -7.863 7.605 1.00 0.00 C ATOM 373 CH2 TRP A 23 8.724 -8.572 7.658 1.00 0.00 C ATOM 0 H TRP A 23 2.018 -9.130 4.895 1.00 0.00 H new ATOM 0 HA TRP A 23 3.179 -11.564 5.551 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.168 -10.116 3.942 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.233 -8.772 5.064 1.00 0.00 H new ATOM 0 HD1 TRP A 23 5.995 -12.091 4.316 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.370 -12.030 5.343 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.536 -7.754 6.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.804 -10.295 7.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 7.424 -6.938 8.155 1.00 0.00 H new ATOM 0 HH2 TRP A 23 9.545 -8.183 8.243 1.00 0.00 H new ATOM 384 N GLN A 24 3.076 -9.432 7.990 1.00 0.00 N ATOM 385 CA GLN A 24 3.295 -9.266 9.415 1.00 0.00 C ATOM 386 C GLN A 24 2.456 -10.315 10.131 1.00 0.00 C ATOM 387 O GLN A 24 2.924 -11.013 11.030 1.00 0.00 O ATOM 388 CB GLN A 24 2.895 -7.848 9.849 1.00 0.00 C ATOM 389 CG GLN A 24 3.339 -7.453 11.257 1.00 0.00 C ATOM 390 CD GLN A 24 2.685 -8.275 12.351 1.00 0.00 C ATOM 391 OE1 GLN A 24 1.574 -7.976 12.787 1.00 0.00 O ATOM 392 NE2 GLN A 24 3.386 -9.300 12.819 1.00 0.00 N ATOM 0 H GLN A 24 2.480 -8.719 7.569 1.00 0.00 H new ATOM 0 HA GLN A 24 4.348 -9.397 9.665 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.314 -7.135 9.139 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.810 -7.758 9.788 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.421 -7.560 11.331 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.111 -6.400 11.419 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.304 -9.511 12.427 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.007 -9.876 13.570 1.00 0.00 H new ATOM 401 N ARG A 25 1.208 -10.422 9.688 1.00 0.00 N ATOM 402 CA ARG A 25 0.268 -11.400 10.215 1.00 0.00 C ATOM 403 C ARG A 25 0.431 -12.704 9.455 1.00 0.00 C ATOM 404 O ARG A 25 -0.530 -13.432 9.206 1.00 0.00 O ATOM 405 CB ARG A 25 -1.164 -10.879 10.079 1.00 0.00 C ATOM 406 CG ARG A 25 -1.631 -10.036 11.255 1.00 0.00 C ATOM 407 CD ARG A 25 -1.039 -8.636 11.213 1.00 0.00 C ATOM 408 NE ARG A 25 -1.525 -7.804 12.311 1.00 0.00 N ATOM 409 CZ ARG A 25 -2.386 -6.802 12.152 1.00 0.00 C ATOM 410 NH1 ARG A 25 -2.854 -6.510 10.947 1.00 0.00 N ATOM 411 NH2 ARG A 25 -2.779 -6.091 13.201 1.00 0.00 N ATOM 0 H ARG A 25 0.821 -9.831 8.952 1.00 0.00 H new ATOM 0 HA ARG A 25 0.471 -11.571 11.272 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.238 -10.286 9.168 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.839 -11.727 9.963 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.719 -9.971 11.247 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.347 -10.523 12.188 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.048 -8.700 11.260 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.289 -8.165 10.263 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.185 -8.002 13.252 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.554 -7.054 10.138 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.514 -5.741 10.829 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.421 -6.312 14.130 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.439 -5.323 13.078 1.00 0.00 H new ATOM 425 N ASN A 26 1.672 -12.969 9.082 1.00 0.00 N ATOM 426 CA ASN A 26 2.040 -14.173 8.365 1.00 0.00 C ATOM 427 C ASN A 26 3.399 -14.632 8.847 1.00 0.00 C ATOM 428 O ASN A 26 3.594 -15.798 9.162 1.00 0.00 O ATOM 429 CB ASN A 26 2.068 -13.915 6.857 1.00 0.00 C ATOM 430 CG ASN A 26 0.680 -13.795 6.260 1.00 0.00 C ATOM 431 OD1 ASN A 26 -0.272 -14.413 6.741 1.00 0.00 O ATOM 432 ND2 ASN A 26 0.556 -12.999 5.205 1.00 0.00 N ATOM 0 H ASN A 26 2.458 -12.347 9.271 1.00 0.00 H new ATOM 0 HA ASN A 26 1.300 -14.950 8.557 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.625 -12.999 6.659 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.603 -14.726 6.363 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.354 -12.880 4.760 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.371 -12.506 4.839 1.00 0.00 H new ATOM 439 N MET A 27 4.323 -13.684 8.936 1.00 0.00 N ATOM 440 CA MET A 27 5.680 -13.960 9.396 1.00 0.00 C ATOM 441 C MET A 27 5.631 -14.862 10.623 1.00 0.00 C ATOM 442 O MET A 27 6.517 -15.685 10.852 1.00 0.00 O ATOM 443 CB MET A 27 6.393 -12.650 9.736 1.00 0.00 C ATOM 444 CG MET A 27 7.908 -12.765 9.754 1.00 0.00 C ATOM 445 SD MET A 27 8.534 -13.635 11.206 1.00 0.00 S ATOM 446 CE MET A 27 7.984 -12.548 12.520 1.00 0.00 C ATOM 0 H MET A 27 4.156 -12.708 8.693 1.00 0.00 H new ATOM 0 HA MET A 27 6.232 -14.465 8.603 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.104 -11.890 9.010 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.052 -12.304 10.712 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.238 -13.286 8.855 1.00 0.00 H new ATOM 0 HG3 MET A 27 8.343 -11.766 9.721 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.387 -12.895 13.472 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.335 -11.535 12.325 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.895 -12.552 12.564 1.00 0.00 H new ATOM 456 N ARG A 28 4.568 -14.694 11.395 1.00 0.00 N ATOM 457 CA ARG A 28 4.342 -15.475 12.600 1.00 0.00 C ATOM 458 C ARG A 28 4.367 -16.972 12.289 1.00 0.00 C ATOM 459 O ARG A 28 5.039 -17.747 12.969 1.00 0.00 O ATOM 460 CB ARG A 28 2.990 -15.085 13.197 1.00 0.00 C ATOM 461 CG ARG A 28 2.801 -13.591 13.350 1.00 0.00 C ATOM 462 CD ARG A 28 1.415 -13.188 12.884 1.00 0.00 C ATOM 463 NE ARG A 28 0.945 -14.037 11.784 1.00 0.00 N ATOM 464 CZ ARG A 28 -0.191 -14.729 11.823 1.00 0.00 C ATOM 465 NH1 ARG A 28 -0.982 -14.655 12.885 1.00 0.00 N ATOM 466 NH2 ARG A 28 -0.537 -15.499 10.800 1.00 0.00 N ATOM 0 H ARG A 28 3.836 -14.010 11.202 1.00 0.00 H new ATOM 0 HA ARG A 28 5.137 -15.267 13.316 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.196 -15.480 12.564 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.884 -15.558 14.173 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.940 -13.304 14.392 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.556 -13.060 12.770 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.717 -13.254 13.719 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.428 -12.147 12.561 1.00 0.00 H new ATOM 0 HE ARG A 28 1.520 -14.100 10.944 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.720 -14.066 13.676 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.852 -15.187 12.911 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.068 -15.562 9.981 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.408 -16.029 10.832 1.00 0.00 H new ATOM 480 N LYS A 29 3.628 -17.364 11.255 1.00 0.00 N ATOM 481 CA LYS A 29 3.552 -18.762 10.838 1.00 0.00 C ATOM 482 C LYS A 29 3.873 -18.913 9.350 1.00 0.00 C ATOM 483 O LYS A 29 3.437 -19.863 8.701 1.00 0.00 O ATOM 484 CB LYS A 29 2.155 -19.319 11.133 1.00 0.00 C ATOM 485 CG LYS A 29 1.032 -18.311 10.941 1.00 0.00 C ATOM 486 CD LYS A 29 0.638 -18.177 9.479 1.00 0.00 C ATOM 487 CE LYS A 29 -0.117 -19.402 8.987 1.00 0.00 C ATOM 488 NZ LYS A 29 -0.517 -19.271 7.559 1.00 0.00 N ATOM 0 H LYS A 29 3.069 -16.728 10.686 1.00 0.00 H new ATOM 0 HA LYS A 29 4.294 -19.327 11.403 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.973 -20.177 10.486 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.130 -19.684 12.160 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.164 -18.618 11.525 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.346 -17.340 11.323 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.018 -17.290 9.349 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.532 -18.032 8.873 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.508 -20.287 9.109 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.005 -19.552 9.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.029 -20.126 7.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.134 -18.441 7.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.332 -19.154 6.970 1.00 0.00 H new ATOM 502 N VAL A 30 4.645 -17.968 8.823 1.00 0.00 N ATOM 503 CA VAL A 30 5.026 -17.967 7.412 1.00 0.00 C ATOM 504 C VAL A 30 6.506 -17.636 7.252 1.00 0.00 C ATOM 505 O VAL A 30 7.363 -18.515 7.348 1.00 0.00 O ATOM 506 CB VAL A 30 4.194 -16.941 6.634 1.00 0.00 C ATOM 507 CG1 VAL A 30 4.595 -16.879 5.174 1.00 0.00 C ATOM 508 CG2 VAL A 30 2.716 -17.240 6.765 1.00 0.00 C ATOM 0 H VAL A 30 5.023 -17.185 9.357 1.00 0.00 H new ATOM 0 HA VAL A 30 4.838 -18.964 7.014 1.00 0.00 H new ATOM 0 HB VAL A 30 4.394 -15.963 7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.981 -16.140 4.659 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.645 -16.596 5.097 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.448 -17.856 4.714 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.144 -16.500 6.205 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.509 -18.234 6.368 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.429 -17.202 7.816 1.00 0.00 H new ATOM 518 N ARG A 31 6.798 -16.358 7.005 1.00 0.00 N ATOM 519 CA ARG A 31 8.172 -15.905 6.858 1.00 0.00 C ATOM 520 C ARG A 31 8.882 -16.044 8.197 1.00 0.00 C ATOM 521 O ARG A 31 8.294 -16.546 9.155 1.00 0.00 O ATOM 522 CB ARG A 31 8.210 -14.461 6.352 1.00 0.00 C ATOM 523 CG ARG A 31 8.025 -14.350 4.844 1.00 0.00 C ATOM 524 CD ARG A 31 9.362 -14.291 4.119 1.00 0.00 C ATOM 525 NE ARG A 31 10.234 -15.407 4.475 1.00 0.00 N ATOM 526 CZ ARG A 31 11.089 -15.974 3.631 1.00 0.00 C ATOM 527 NH1 ARG A 31 11.192 -15.530 2.385 1.00 0.00 N ATOM 528 NH2 ARG A 31 11.846 -16.985 4.033 1.00 0.00 N ATOM 0 H ARG A 31 6.098 -15.623 6.904 1.00 0.00 H new ATOM 0 HA ARG A 31 8.687 -16.519 6.119 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.429 -13.887 6.851 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.163 -14.010 6.629 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.452 -15.204 4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.445 -13.457 4.613 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.190 -14.296 3.043 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.861 -13.352 4.358 1.00 0.00 H new ATOM 0 HE ARG A 31 10.184 -15.772 5.426 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.613 -14.750 2.072 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.850 -15.968 1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.772 -17.328 4.991 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.502 -17.420 3.385 1.00 0.00 H new ATOM 542 N GLY A 32 10.132 -15.608 8.284 1.00 0.00 N ATOM 543 CA GLY A 32 10.839 -15.763 9.540 1.00 0.00 C ATOM 544 C GLY A 32 11.478 -14.503 10.140 1.00 0.00 C ATOM 545 O GLY A 32 11.843 -14.537 11.316 1.00 0.00 O ATOM 0 H GLY A 32 10.657 -15.162 7.531 1.00 0.00 H new ATOM 0 HA2 GLY A 32 10.143 -16.171 10.273 1.00 0.00 H new ATOM 0 HA3 GLY A 32 11.624 -16.506 9.398 1.00 0.00 H new ATOM 549 N PRO A 33 11.645 -13.375 9.410 1.00 0.00 N ATOM 550 CA PRO A 33 12.267 -12.181 9.992 1.00 0.00 C ATOM 551 C PRO A 33 11.304 -11.407 10.897 1.00 0.00 C ATOM 552 O PRO A 33 10.197 -11.074 10.481 1.00 0.00 O ATOM 553 CB PRO A 33 12.640 -11.354 8.766 1.00 0.00 C ATOM 554 CG PRO A 33 11.606 -11.709 7.762 1.00 0.00 C ATOM 555 CD PRO A 33 11.253 -13.149 8.005 1.00 0.00 C ATOM 0 HA PRO A 33 13.115 -12.426 10.632 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.631 -10.287 8.987 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.641 -11.597 8.410 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.728 -11.071 7.867 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.984 -11.568 6.749 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.189 -13.331 7.852 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.791 -13.813 7.328 1.00 0.00 H new ATOM 563 N PRO A 34 11.718 -11.101 12.148 1.00 0.00 N ATOM 564 CA PRO A 34 10.879 -10.373 13.109 1.00 0.00 C ATOM 565 C PRO A 34 10.189 -9.167 12.486 1.00 0.00 C ATOM 566 O PRO A 34 10.708 -8.558 11.550 1.00 0.00 O ATOM 567 CB PRO A 34 11.864 -9.928 14.204 1.00 0.00 C ATOM 568 CG PRO A 34 13.226 -10.301 13.708 1.00 0.00 C ATOM 569 CD PRO A 34 13.026 -11.419 12.727 1.00 0.00 C ATOM 0 HA PRO A 34 10.069 -10.998 13.485 1.00 0.00 H new ATOM 0 HB2 PRO A 34 11.793 -8.855 14.380 1.00 0.00 H new ATOM 0 HB3 PRO A 34 11.644 -10.422 15.151 1.00 0.00 H new ATOM 0 HG2 PRO A 34 13.713 -9.450 13.233 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.867 -10.616 14.531 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.810 -11.441 11.971 1.00 0.00 H new ATOM 0 HD3 PRO A 34 13.028 -12.393 13.216 1.00 0.00 H new ATOM 577 N VAL A 35 9.015 -8.821 13.015 1.00 0.00 N ATOM 578 CA VAL A 35 8.247 -7.703 12.500 1.00 0.00 C ATOM 579 C VAL A 35 7.581 -6.925 13.622 1.00 0.00 C ATOM 580 O VAL A 35 7.057 -7.499 14.576 1.00 0.00 O ATOM 581 CB VAL A 35 7.151 -8.161 11.523 1.00 0.00 C ATOM 582 CG1 VAL A 35 6.698 -6.996 10.658 1.00 0.00 C ATOM 583 CG2 VAL A 35 7.632 -9.323 10.670 1.00 0.00 C ATOM 0 H VAL A 35 8.580 -9.304 13.801 1.00 0.00 H new ATOM 0 HA VAL A 35 8.959 -7.066 11.975 1.00 0.00 H new ATOM 0 HB VAL A 35 6.296 -8.511 12.102 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.922 -7.333 9.971 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.301 -6.204 11.293 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.546 -6.614 10.089 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.838 -9.627 9.988 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.506 -9.015 10.095 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.898 -10.161 11.314 1.00 0.00 H new ATOM 593 N SER A 36 7.615 -5.613 13.490 1.00 0.00 N ATOM 594 CA SER A 36 7.003 -4.720 14.462 1.00 0.00 C ATOM 595 C SER A 36 6.429 -3.493 13.761 1.00 0.00 C ATOM 596 O SER A 36 6.404 -2.397 14.321 1.00 0.00 O ATOM 597 CB SER A 36 8.027 -4.299 15.515 1.00 0.00 C ATOM 598 OG SER A 36 9.105 -3.592 14.926 1.00 0.00 O ATOM 0 H SER A 36 8.065 -5.135 12.710 1.00 0.00 H new ATOM 0 HA SER A 36 6.191 -5.250 14.960 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.545 -3.673 16.266 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.406 -5.181 16.031 1.00 0.00 H new ATOM 0 HG SER A 36 9.745 -3.333 15.621 1.00 0.00 H new ATOM 604 N CYS A 37 5.964 -3.692 12.530 1.00 0.00 N ATOM 605 CA CYS A 37 5.394 -2.611 11.738 1.00 0.00 C ATOM 606 C CYS A 37 4.079 -3.036 11.099 1.00 0.00 C ATOM 607 O CYS A 37 3.949 -4.156 10.607 1.00 0.00 O ATOM 608 CB CYS A 37 6.380 -2.172 10.650 1.00 0.00 C ATOM 609 SG CYS A 37 5.706 -2.229 8.954 1.00 0.00 S ATOM 0 H CYS A 37 5.972 -4.597 12.060 1.00 0.00 H new ATOM 0 HA CYS A 37 5.199 -1.772 12.406 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.708 -1.155 10.863 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.263 -2.809 10.699 1.00 0.00 H new ATOM 614 N ILE A 38 3.104 -2.136 11.124 1.00 0.00 N ATOM 615 CA ILE A 38 1.798 -2.398 10.531 1.00 0.00 C ATOM 616 C ILE A 38 1.216 -1.123 9.938 1.00 0.00 C ATOM 617 O ILE A 38 1.194 -0.949 8.719 1.00 0.00 O ATOM 618 CB ILE A 38 0.809 -2.987 11.561 1.00 0.00 C ATOM 619 CG1 ILE A 38 1.305 -4.347 12.062 1.00 0.00 C ATOM 620 CG2 ILE A 38 -0.583 -3.117 10.953 1.00 0.00 C ATOM 621 CD1 ILE A 38 0.485 -4.914 13.200 1.00 0.00 C ATOM 0 H ILE A 38 3.194 -1.214 11.551 1.00 0.00 H new ATOM 0 HA ILE A 38 1.945 -3.134 9.740 1.00 0.00 H new ATOM 0 HB ILE A 38 0.750 -2.306 12.410 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.297 -5.054 11.233 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.341 -4.249 12.387 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.266 -3.534 11.693 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.938 -2.134 10.644 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.541 -3.777 10.086 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.897 -5.878 13.500 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.513 -4.228 14.046 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.547 -5.046 12.874 1.00 0.00 H new ATOM 633 N LYS A 39 0.741 -0.236 10.804 1.00 0.00 N ATOM 634 CA LYS A 39 0.180 1.030 10.353 1.00 0.00 C ATOM 635 C LYS A 39 1.248 1.810 9.601 1.00 0.00 C ATOM 636 O LYS A 39 0.963 2.521 8.643 1.00 0.00 O ATOM 637 CB LYS A 39 -0.368 1.850 11.527 1.00 0.00 C ATOM 638 CG LYS A 39 0.307 1.562 12.858 1.00 0.00 C ATOM 639 CD LYS A 39 -0.343 0.383 13.565 1.00 0.00 C ATOM 640 CE LYS A 39 0.359 0.057 14.873 1.00 0.00 C ATOM 641 NZ LYS A 39 0.337 1.207 15.818 1.00 0.00 N ATOM 0 H LYS A 39 0.733 -0.369 11.815 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.658 0.826 9.686 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.257 2.910 11.298 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.436 1.655 11.624 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.364 1.352 12.694 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.252 2.445 13.494 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.391 0.609 13.761 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.321 -0.490 12.913 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.122 -0.804 15.338 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.392 -0.226 14.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.826 0.943 16.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.818 2.021 15.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.648 1.461 16.033 1.00 0.00 H new ATOM 655 N ARG A 40 2.487 1.668 10.049 1.00 0.00 N ATOM 656 CA ARG A 40 3.611 2.310 9.388 1.00 0.00 C ATOM 657 C ARG A 40 4.268 1.294 8.479 1.00 0.00 C ATOM 658 O ARG A 40 3.787 0.167 8.353 1.00 0.00 O ATOM 659 CB ARG A 40 4.640 2.836 10.393 1.00 0.00 C ATOM 660 CG ARG A 40 5.156 1.779 11.357 1.00 0.00 C ATOM 661 CD ARG A 40 4.244 1.616 12.564 1.00 0.00 C ATOM 662 NE ARG A 40 4.185 2.832 13.371 1.00 0.00 N ATOM 663 CZ ARG A 40 3.647 2.887 14.586 1.00 0.00 C ATOM 664 NH1 ARG A 40 3.114 1.801 15.131 1.00 0.00 N ATOM 665 NH2 ARG A 40 3.640 4.030 15.258 1.00 0.00 N ATOM 0 H ARG A 40 2.738 1.114 10.868 1.00 0.00 H new ATOM 0 HA ARG A 40 3.242 3.165 8.821 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.483 3.258 9.847 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.192 3.648 10.966 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.243 0.825 10.837 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.157 2.052 11.693 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.241 1.354 12.228 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.600 0.789 13.179 1.00 0.00 H new ATOM 0 HE ARG A 40 4.579 3.688 12.980 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.116 0.919 14.618 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.702 1.848 16.063 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.047 4.868 14.843 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.227 4.071 16.190 1.00 0.00 H new ATOM 679 N ASP A 41 5.360 1.676 7.846 1.00 0.00 N ATOM 680 CA ASP A 41 6.051 0.756 6.968 1.00 0.00 C ATOM 681 C ASP A 41 7.553 0.979 7.016 1.00 0.00 C ATOM 682 O ASP A 41 8.336 0.042 6.867 1.00 0.00 O ATOM 683 CB ASP A 41 5.518 0.874 5.542 1.00 0.00 C ATOM 684 CG ASP A 41 6.391 0.153 4.534 1.00 0.00 C ATOM 685 OD1 ASP A 41 6.153 -1.051 4.295 1.00 0.00 O ATOM 686 OD2 ASP A 41 7.313 0.791 3.984 1.00 0.00 O ATOM 0 H ASP A 41 5.782 2.602 7.922 1.00 0.00 H new ATOM 0 HA ASP A 41 5.860 -0.259 7.317 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.508 0.466 5.500 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.448 1.927 5.270 1.00 0.00 H new ATOM 691 N SER A 42 7.947 2.227 7.222 1.00 0.00 N ATOM 692 CA SER A 42 9.356 2.574 7.294 1.00 0.00 C ATOM 693 C SER A 42 9.535 3.985 7.843 1.00 0.00 C ATOM 694 O SER A 42 9.136 4.953 7.201 1.00 0.00 O ATOM 695 CB SER A 42 10.004 2.468 5.913 1.00 0.00 C ATOM 696 OG SER A 42 11.369 2.843 5.962 1.00 0.00 O ATOM 0 H SER A 42 7.310 3.015 7.342 1.00 0.00 H new ATOM 0 HA SER A 42 9.844 1.871 7.969 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.917 1.446 5.544 1.00 0.00 H new ATOM 0 HB3 SER A 42 9.473 3.107 5.208 1.00 0.00 H new ATOM 0 HG SER A 42 11.762 2.766 5.068 1.00 0.00 H new ATOM 702 N PRO A 43 10.129 4.134 9.039 1.00 0.00 N ATOM 703 CA PRO A 43 10.361 5.453 9.624 1.00 0.00 C ATOM 704 C PRO A 43 11.518 6.164 8.934 1.00 0.00 C ATOM 705 O PRO A 43 12.129 7.074 9.495 1.00 0.00 O ATOM 706 CB PRO A 43 10.706 5.136 11.077 1.00 0.00 C ATOM 707 CG PRO A 43 11.316 3.778 11.028 1.00 0.00 C ATOM 708 CD PRO A 43 10.613 3.046 9.914 1.00 0.00 C ATOM 0 HA PRO A 43 9.505 6.119 9.522 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.400 5.868 11.489 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.817 5.149 11.708 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.388 3.838 10.839 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.188 3.258 11.978 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.290 2.376 9.384 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.791 2.437 10.290 1.00 0.00 H new ATOM 716 N ILE A 44 11.809 5.733 7.709 1.00 0.00 N ATOM 717 CA ILE A 44 12.893 6.314 6.923 1.00 0.00 C ATOM 718 C ILE A 44 12.389 6.797 5.570 1.00 0.00 C ATOM 719 O ILE A 44 12.979 7.682 4.952 1.00 0.00 O ATOM 720 CB ILE A 44 14.036 5.302 6.704 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.386 4.599 8.018 1.00 0.00 C ATOM 722 CG2 ILE A 44 15.259 5.999 6.125 1.00 0.00 C ATOM 723 CD1 ILE A 44 15.422 3.506 7.869 1.00 0.00 C ATOM 0 H ILE A 44 11.307 4.980 7.238 1.00 0.00 H new ATOM 0 HA ILE A 44 13.276 7.163 7.490 1.00 0.00 H new ATOM 0 HB ILE A 44 13.701 4.549 5.991 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.752 5.340 8.729 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.478 4.171 8.443 1.00 0.00 H new ATOM 0 HG21 ILE A 44 16.056 5.271 5.976 1.00 0.00 H new ATOM 0 HG22 ILE A 44 15.000 6.454 5.169 1.00 0.00 H new ATOM 0 HG23 ILE A 44 15.598 6.772 6.815 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.618 3.055 8.842 1.00 0.00 H new ATOM 0 HD12 ILE A 44 15.051 2.744 7.184 1.00 0.00 H new ATOM 0 HD13 ILE A 44 16.345 3.931 7.474 1.00 0.00 H new ATOM 735 N GLN A 45 11.291 6.206 5.121 1.00 0.00 N ATOM 736 CA GLN A 45 10.694 6.570 3.841 1.00 0.00 C ATOM 737 C GLN A 45 10.088 7.961 3.918 1.00 0.00 C ATOM 738 O GLN A 45 10.237 8.771 3.003 1.00 0.00 O ATOM 739 CB GLN A 45 9.615 5.560 3.444 1.00 0.00 C ATOM 740 CG GLN A 45 8.387 5.600 4.332 1.00 0.00 C ATOM 741 CD GLN A 45 7.573 4.322 4.275 1.00 0.00 C ATOM 742 OE1 GLN A 45 7.535 3.641 3.252 1.00 0.00 O ATOM 743 NE2 GLN A 45 6.915 3.992 5.382 1.00 0.00 N ATOM 0 H GLN A 45 10.794 5.471 5.624 1.00 0.00 H new ATOM 0 HA GLN A 45 11.479 6.563 3.085 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.314 5.749 2.414 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.041 4.557 3.472 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.696 5.782 5.361 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.758 6.439 4.035 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.976 4.587 6.208 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.350 3.143 5.405 1.00 0.00 H new ATOM 752 N CYS A 46 9.404 8.226 5.023 1.00 0.00 N ATOM 753 CA CYS A 46 8.763 9.511 5.233 1.00 0.00 C ATOM 754 C CYS A 46 9.505 10.332 6.284 1.00 0.00 C ATOM 755 O CYS A 46 10.054 11.391 5.982 1.00 0.00 O ATOM 756 CB CYS A 46 7.312 9.296 5.654 1.00 0.00 C ATOM 757 SG CYS A 46 6.402 10.841 5.984 1.00 0.00 S ATOM 0 H CYS A 46 9.280 7.563 5.789 1.00 0.00 H new ATOM 0 HA CYS A 46 8.789 10.069 4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.795 8.742 4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.292 8.676 6.550 1.00 0.00 H new