USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 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 17 TYR OH : rot -51:sc= 1.78 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 1 ASN N :NH3+ -107:sc= 0.103 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00717 USER MOD Single : A 6 ASN : amide:sc= -1.39 K(o=-1.4,f=-8.3!) USER MOD Single : A 12 LYS NZ :NH3+ 126:sc= -0.125 (180deg=-0.569) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0952 F(o=-0.8,f=-0.095) USER MOD Single : A 16 TYR OH : rot 130:sc=-0.00628 USER MOD Single : A 18 SER OG : rot 180:sc= 0.151 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 130:sc= -0.011 USER MOD Single : A 32 ASN : amide:sc= -0.0452 X(o=-0.045,f=-0.045) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= -0.0194 (180deg=-0.317) USER MOD Single : A 40 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.14) USER MOD Single : A 44 ASN : amide:sc= 0.862 K(o=0.86,f=-0.0094) USER MOD Single : A 48 SER OG : rot 104:sc= 0.0667 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 3.215 -2.582 0.269 1.00 0.00 N ATOM 2 CA ASN A 1 2.505 -1.935 -0.829 1.00 0.00 C ATOM 3 C ASN A 1 1.693 -2.951 -1.626 1.00 0.00 C ATOM 4 O ASN A 1 1.755 -4.152 -1.365 1.00 0.00 O ATOM 5 CB ASN A 1 3.494 -1.220 -1.752 1.00 0.00 C ATOM 6 CG ASN A 1 3.811 0.187 -1.282 1.00 0.00 C ATOM 7 OD1 ASN A 1 4.266 0.389 -0.156 1.00 0.00 O ATOM 8 ND2 ASN A 1 3.570 1.167 -2.144 1.00 0.00 N ATOM 0 H1 ASN A 1 2.758 -2.336 1.170 1.00 0.00 H new ATOM 0 H2 ASN A 1 3.190 -3.613 0.138 1.00 0.00 H new ATOM 0 H3 ASN A 1 4.203 -2.258 0.282 1.00 0.00 H new ATOM 0 HA ASN A 1 1.820 -1.202 -0.403 1.00 0.00 H new ATOM 0 HB2 ASN A 1 4.417 -1.798 -1.809 1.00 0.00 H new ATOM 0 HB3 ASN A 1 3.081 -1.179 -2.760 1.00 0.00 H new ATOM 0 HD21 ASN A 1 3.762 2.134 -1.883 1.00 0.00 H new ATOM 0 HD22 ASN A 1 3.192 0.953 -3.067 1.00 0.00 H new ATOM 15 N ARG A 2 0.931 -2.460 -2.598 1.00 0.00 N ATOM 16 CA ARG A 2 0.106 -3.325 -3.432 1.00 0.00 C ATOM 17 C ARG A 2 0.800 -3.626 -4.757 1.00 0.00 C ATOM 18 O ARG A 2 0.271 -3.331 -5.829 1.00 0.00 O ATOM 19 CB ARG A 2 -1.253 -2.672 -3.694 1.00 0.00 C ATOM 20 CG ARG A 2 -2.001 -2.293 -2.426 1.00 0.00 C ATOM 21 CD ARG A 2 -2.339 -3.519 -1.592 1.00 0.00 C ATOM 22 NE ARG A 2 -2.915 -3.160 -0.299 1.00 0.00 N ATOM 23 CZ ARG A 2 -3.514 -4.030 0.506 1.00 0.00 C ATOM 24 NH1 ARG A 2 -3.615 -5.304 0.153 1.00 0.00 N ATOM 25 NH2 ARG A 2 -4.013 -3.627 1.668 1.00 0.00 N ATOM 0 H ARG A 2 0.868 -1.468 -2.827 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.046 -4.264 -2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.106 -1.778 -4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.869 -3.356 -4.278 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.395 -1.606 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.918 -1.765 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.041 -4.147 -2.140 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.437 -4.111 -1.435 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.854 -2.187 0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.232 -5.618 -0.739 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.076 -5.970 0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.937 -2.648 1.944 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.473 -4.296 2.285 1.00 0.00 H new ATOM 39 N LEU A 3 1.989 -4.215 -4.676 1.00 0.00 N ATOM 40 CA LEU A 3 2.757 -4.556 -5.868 1.00 0.00 C ATOM 41 C LEU A 3 2.101 -5.704 -6.628 1.00 0.00 C ATOM 42 O LEU A 3 1.689 -6.701 -6.034 1.00 0.00 O ATOM 43 CB LEU A 3 4.189 -4.934 -5.485 1.00 0.00 C ATOM 44 CG LEU A 3 5.285 -4.468 -6.443 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.646 -4.963 -5.979 1.00 0.00 C ATOM 46 CD2 LEU A 3 4.996 -4.947 -7.858 1.00 0.00 C ATOM 0 H LEU A 3 2.442 -4.466 -3.797 1.00 0.00 H new ATOM 0 HA LEU A 3 2.781 -3.681 -6.518 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.400 -4.525 -4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.246 -6.019 -5.399 1.00 0.00 H new ATOM 0 HG LEU A 3 5.299 -3.378 -6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.414 -4.621 -6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.856 -4.570 -4.984 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.645 -6.053 -5.946 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.787 -4.606 -8.526 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.954 -6.036 -7.872 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.040 -4.543 -8.191 1.00 0.00 H new ATOM 58 N CYS A 4 2.010 -5.559 -7.946 1.00 0.00 N ATOM 59 CA CYS A 4 1.407 -6.584 -8.788 1.00 0.00 C ATOM 60 C CYS A 4 2.445 -7.204 -9.719 1.00 0.00 C ATOM 61 O CYS A 4 2.868 -6.585 -10.697 1.00 0.00 O ATOM 62 CB CYS A 4 0.261 -5.990 -9.609 1.00 0.00 C ATOM 63 SG CYS A 4 -1.014 -7.199 -10.091 1.00 0.00 S ATOM 0 H CYS A 4 2.347 -4.741 -8.454 1.00 0.00 H new ATOM 0 HA CYS A 4 1.013 -7.366 -8.139 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.209 -5.193 -9.033 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.672 -5.533 -10.509 1.00 0.00 H new ATOM 68 N THR A 5 2.853 -8.431 -9.409 1.00 0.00 N ATOM 69 CA THR A 5 3.842 -9.134 -10.216 1.00 0.00 C ATOM 70 C THR A 5 3.890 -10.616 -9.858 1.00 0.00 C ATOM 71 O THR A 5 3.530 -11.008 -8.749 1.00 0.00 O ATOM 72 CB THR A 5 5.247 -8.529 -10.037 1.00 0.00 C ATOM 73 OG1 THR A 5 6.169 -9.156 -10.935 1.00 0.00 O ATOM 74 CG2 THR A 5 5.731 -8.698 -8.605 1.00 0.00 C ATOM 0 H THR A 5 2.513 -8.958 -8.605 1.00 0.00 H new ATOM 0 HA THR A 5 3.537 -9.023 -11.257 1.00 0.00 H new ATOM 0 HB THR A 5 5.190 -7.464 -10.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.059 -8.764 -10.816 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.725 -8.263 -8.503 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.043 -8.194 -7.926 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.772 -9.759 -8.358 1.00 0.00 H new ATOM 82 N ASN A 6 4.339 -11.434 -10.805 1.00 0.00 N ATOM 83 CA ASN A 6 4.434 -12.873 -10.588 1.00 0.00 C ATOM 84 C ASN A 6 5.892 -13.319 -10.536 1.00 0.00 C ATOM 85 O ASN A 6 6.724 -12.856 -11.317 1.00 0.00 O ATOM 86 CB ASN A 6 3.698 -13.626 -11.698 1.00 0.00 C ATOM 87 CG ASN A 6 3.378 -15.057 -11.311 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.930 -15.590 -10.348 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.482 -15.687 -12.062 1.00 0.00 N ATOM 0 H ASN A 6 4.642 -11.125 -11.729 1.00 0.00 H new ATOM 0 HA ASN A 6 3.967 -13.103 -9.630 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.773 -13.102 -11.938 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.308 -13.624 -12.601 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.226 -16.651 -11.850 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.049 -15.206 -12.851 1.00 0.00 H new ATOM 96 N CYS A 7 6.196 -14.223 -9.610 1.00 0.00 N ATOM 97 CA CYS A 7 7.553 -14.733 -9.454 1.00 0.00 C ATOM 98 C CYS A 7 8.087 -15.269 -10.779 1.00 0.00 C ATOM 99 O CYS A 7 9.273 -15.134 -11.083 1.00 0.00 O ATOM 100 CB CYS A 7 7.587 -15.836 -8.394 1.00 0.00 C ATOM 101 SG CYS A 7 9.168 -16.736 -8.308 1.00 0.00 S ATOM 0 H CYS A 7 5.520 -14.617 -8.956 1.00 0.00 H new ATOM 0 HA CYS A 7 8.190 -13.909 -9.132 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.379 -15.395 -7.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.787 -16.547 -8.599 1.00 0.00 H new ATOM 106 N CYS A 8 7.205 -15.879 -11.564 1.00 0.00 N ATOM 107 CA CYS A 8 7.586 -16.436 -12.856 1.00 0.00 C ATOM 108 C CYS A 8 7.894 -15.327 -13.857 1.00 0.00 C ATOM 109 O CYS A 8 8.924 -15.353 -14.530 1.00 0.00 O ATOM 110 CB CYS A 8 6.471 -17.332 -13.397 1.00 0.00 C ATOM 111 SG CYS A 8 6.958 -18.340 -14.834 1.00 0.00 S ATOM 0 H CYS A 8 6.220 -16.000 -11.327 1.00 0.00 H new ATOM 0 HA CYS A 8 8.487 -17.034 -12.715 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.133 -17.994 -12.600 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.621 -16.709 -13.675 1.00 0.00 H new ATOM 116 N ALA A 9 6.994 -14.353 -13.949 1.00 0.00 N ATOM 117 CA ALA A 9 7.170 -13.234 -14.865 1.00 0.00 C ATOM 118 C ALA A 9 7.808 -12.042 -14.160 1.00 0.00 C ATOM 119 O ALA A 9 7.531 -10.890 -14.492 1.00 0.00 O ATOM 120 CB ALA A 9 5.834 -12.836 -15.475 1.00 0.00 C ATOM 0 H ALA A 9 6.135 -14.317 -13.400 1.00 0.00 H new ATOM 0 HA ALA A 9 7.841 -13.552 -15.663 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.981 -11.999 -16.157 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.418 -13.682 -16.022 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.145 -12.542 -14.683 1.00 0.00 H new ATOM 126 N GLY A 10 8.664 -12.327 -13.183 1.00 0.00 N ATOM 127 CA GLY A 10 9.328 -11.267 -12.446 1.00 0.00 C ATOM 128 C GLY A 10 10.603 -10.802 -13.121 1.00 0.00 C ATOM 129 O GLY A 10 10.600 -10.470 -14.306 1.00 0.00 O ATOM 0 H GLY A 10 8.909 -13.272 -12.889 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.648 -10.422 -12.339 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.560 -11.618 -11.441 1.00 0.00 H new ATOM 133 N ARG A 11 11.695 -10.775 -12.364 1.00 0.00 N ATOM 134 CA ARG A 11 12.982 -10.343 -12.895 1.00 0.00 C ATOM 135 C ARG A 11 14.105 -11.252 -12.404 1.00 0.00 C ATOM 136 O ARG A 11 14.296 -11.426 -11.200 1.00 0.00 O ATOM 137 CB ARG A 11 13.267 -8.897 -12.488 1.00 0.00 C ATOM 138 CG ARG A 11 12.166 -7.925 -12.882 1.00 0.00 C ATOM 139 CD ARG A 11 12.704 -6.796 -13.748 1.00 0.00 C ATOM 140 NE ARG A 11 13.842 -6.124 -13.126 1.00 0.00 N ATOM 141 CZ ARG A 11 14.365 -4.991 -13.581 1.00 0.00 C ATOM 142 NH1 ARG A 11 13.854 -4.406 -14.656 1.00 0.00 N ATOM 143 NH2 ARG A 11 15.400 -4.440 -12.960 1.00 0.00 N ATOM 0 H ARG A 11 11.714 -11.047 -11.381 1.00 0.00 H new ATOM 0 HA ARG A 11 12.937 -10.404 -13.982 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.409 -8.854 -11.408 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.203 -8.577 -12.946 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.384 -8.459 -13.422 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.707 -7.510 -11.985 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.004 -7.194 -14.718 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.911 -6.071 -13.932 1.00 0.00 H new ATOM 0 HE ARG A 11 14.258 -6.548 -12.297 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.058 -4.826 -15.135 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.257 -3.536 -15.003 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.795 -4.887 -12.132 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.801 -3.570 -13.310 1.00 0.00 H new ATOM 157 N LYS A 12 14.846 -11.829 -13.344 1.00 0.00 N ATOM 158 CA LYS A 12 15.951 -12.719 -13.008 1.00 0.00 C ATOM 159 C LYS A 12 16.897 -12.060 -12.009 1.00 0.00 C ATOM 160 O LYS A 12 17.573 -11.084 -12.331 1.00 0.00 O ATOM 161 CB LYS A 12 16.720 -13.110 -14.272 1.00 0.00 C ATOM 162 CG LYS A 12 17.784 -14.168 -14.034 1.00 0.00 C ATOM 163 CD LYS A 12 18.746 -14.264 -15.206 1.00 0.00 C ATOM 164 CE LYS A 12 19.787 -13.156 -15.165 1.00 0.00 C ATOM 165 NZ LYS A 12 20.662 -13.260 -13.965 1.00 0.00 N ATOM 0 H LYS A 12 14.701 -11.696 -14.345 1.00 0.00 H new ATOM 0 HA LYS A 12 15.535 -13.616 -12.550 1.00 0.00 H new ATOM 0 HB2 LYS A 12 16.015 -13.477 -15.017 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.191 -12.221 -14.690 1.00 0.00 H new ATOM 0 HG2 LYS A 12 18.338 -13.930 -13.126 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.307 -15.135 -13.873 1.00 0.00 H new ATOM 0 HD2 LYS A 12 19.244 -15.233 -15.191 1.00 0.00 H new ATOM 0 HD3 LYS A 12 18.189 -14.207 -16.141 1.00 0.00 H new ATOM 0 HE2 LYS A 12 20.399 -13.200 -16.066 1.00 0.00 H new ATOM 0 HE3 LYS A 12 19.287 -12.188 -15.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 21.659 -13.274 -14.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 20.497 -12.443 -13.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 20.442 -14.136 -13.450 1.00 0.00 H new ATOM 179 N GLY A 13 16.940 -12.602 -10.795 1.00 0.00 N ATOM 180 CA GLY A 13 17.807 -12.053 -9.769 1.00 0.00 C ATOM 181 C GLY A 13 17.034 -11.352 -8.670 1.00 0.00 C ATOM 182 O GLY A 13 17.510 -10.375 -8.092 1.00 0.00 O ATOM 0 H GLY A 13 16.390 -13.411 -10.504 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.403 -12.855 -9.334 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.503 -11.349 -10.225 1.00 0.00 H new ATOM 186 N CYS A 14 15.835 -11.849 -8.383 1.00 0.00 N ATOM 187 CA CYS A 14 14.992 -11.262 -7.348 1.00 0.00 C ATOM 188 C CYS A 14 14.194 -12.341 -6.621 1.00 0.00 C ATOM 189 O CYS A 14 14.331 -13.529 -6.908 1.00 0.00 O ATOM 190 CB CYS A 14 14.040 -10.233 -7.959 1.00 0.00 C ATOM 191 SG CYS A 14 14.810 -8.616 -8.296 1.00 0.00 S ATOM 0 H CYS A 14 15.426 -12.657 -8.853 1.00 0.00 H new ATOM 0 HA CYS A 14 15.639 -10.764 -6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.638 -10.633 -8.890 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.197 -10.088 -7.284 1.00 0.00 H new ATOM 196 N ASN A 15 13.359 -11.916 -5.678 1.00 0.00 N ATOM 197 CA ASN A 15 12.538 -12.845 -4.909 1.00 0.00 C ATOM 198 C ASN A 15 11.126 -12.299 -4.725 1.00 0.00 C ATOM 199 O ASN A 15 10.929 -11.092 -4.584 1.00 0.00 O ATOM 200 CB ASN A 15 13.176 -13.113 -3.545 1.00 0.00 C ATOM 201 CG ASN A 15 12.254 -13.879 -2.616 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.741 -15.008 -3.090 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 12.006 -13.460 -1.485 1.00 0.00 N flip ATOM 0 H ASN A 15 13.233 -10.935 -5.428 1.00 0.00 H new ATOM 0 HA ASN A 15 12.476 -13.781 -5.464 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.099 -13.677 -3.683 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.448 -12.165 -3.082 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.423 -12.587 -1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.384 -13.986 -0.871 1.00 0.00 H new ATOM 210 N TYR A 16 10.146 -13.196 -4.727 1.00 0.00 N ATOM 211 CA TYR A 16 8.751 -12.804 -4.562 1.00 0.00 C ATOM 212 C TYR A 16 8.052 -13.696 -3.540 1.00 0.00 C ATOM 213 O TYR A 16 8.131 -14.923 -3.613 1.00 0.00 O ATOM 214 CB TYR A 16 8.018 -12.873 -5.902 1.00 0.00 C ATOM 215 CG TYR A 16 8.658 -12.036 -6.986 1.00 0.00 C ATOM 216 CD1 TYR A 16 8.139 -10.793 -7.329 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.781 -12.487 -7.669 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.720 -10.025 -8.320 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.370 -11.725 -8.659 1.00 0.00 C ATOM 220 CZ TYR A 16 9.835 -10.495 -8.981 1.00 0.00 C ATOM 221 OH TYR A 16 10.418 -9.734 -9.968 1.00 0.00 O ATOM 0 H TYR A 16 10.292 -14.199 -4.841 1.00 0.00 H new ATOM 0 HA TYR A 16 8.729 -11.777 -4.197 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.978 -13.911 -6.232 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.988 -12.544 -5.761 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.267 -10.421 -6.812 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.201 -13.451 -7.421 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.303 -9.062 -8.575 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.244 -12.090 -9.178 1.00 0.00 H new ATOM 0 HH TYR A 16 11.382 -9.667 -9.803 1.00 0.00 H new ATOM 231 N TYR A 17 7.367 -13.071 -2.590 1.00 0.00 N ATOM 232 CA TYR A 17 6.654 -13.806 -1.552 1.00 0.00 C ATOM 233 C TYR A 17 5.166 -13.473 -1.572 1.00 0.00 C ATOM 234 O TYR A 17 4.763 -12.410 -2.043 1.00 0.00 O ATOM 235 CB TYR A 17 7.242 -13.486 -0.176 1.00 0.00 C ATOM 236 CG TYR A 17 6.589 -12.302 0.501 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.585 -11.049 -0.100 1.00 0.00 C ATOM 238 CD2 TYR A 17 5.976 -12.436 1.740 1.00 0.00 C ATOM 239 CE1 TYR A 17 5.991 -9.964 0.515 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.378 -11.357 2.362 1.00 0.00 C ATOM 241 CZ TYR A 17 5.388 -10.123 1.745 1.00 0.00 C ATOM 242 OH TYR A 17 4.794 -9.045 2.361 1.00 0.00 O ATOM 0 H TYR A 17 7.290 -12.057 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 17 6.771 -14.871 -1.751 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.141 -14.362 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.309 -13.290 -0.283 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.054 -10.921 -1.064 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.967 -13.401 2.226 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.999 -8.996 0.035 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.906 -11.479 3.325 1.00 0.00 H new ATOM 0 HH TYR A 17 5.425 -8.295 2.388 1.00 0.00 H new ATOM 252 N SER A 18 4.354 -14.390 -1.055 1.00 0.00 N ATOM 253 CA SER A 18 2.909 -14.196 -1.016 1.00 0.00 C ATOM 254 C SER A 18 2.540 -13.048 -0.081 1.00 0.00 C ATOM 255 O SER A 18 3.411 -12.347 0.433 1.00 0.00 O ATOM 256 CB SER A 18 2.213 -15.481 -0.563 1.00 0.00 C ATOM 257 OG SER A 18 0.822 -15.427 -0.828 1.00 0.00 O ATOM 0 H SER A 18 4.672 -15.274 -0.658 1.00 0.00 H new ATOM 0 HA SER A 18 2.574 -13.944 -2.022 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.651 -16.337 -1.077 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.378 -15.631 0.504 1.00 0.00 H new ATOM 0 HG SER A 18 0.400 -16.260 -0.531 1.00 0.00 H new ATOM 263 N ALA A 19 1.242 -12.863 0.135 1.00 0.00 N ATOM 264 CA ALA A 19 0.756 -11.802 1.009 1.00 0.00 C ATOM 265 C ALA A 19 0.795 -12.234 2.471 1.00 0.00 C ATOM 266 O ALA A 19 1.247 -11.486 3.338 1.00 0.00 O ATOM 267 CB ALA A 19 -0.656 -11.397 0.613 1.00 0.00 C ATOM 0 H ALA A 19 0.508 -13.434 -0.283 1.00 0.00 H new ATOM 0 HA ALA A 19 1.414 -10.941 0.895 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.006 -10.604 1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.656 -11.038 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.319 -12.258 0.697 1.00 0.00 H new ATOM 273 N ASP A 20 0.318 -13.445 2.737 1.00 0.00 N ATOM 274 CA ASP A 20 0.299 -13.978 4.095 1.00 0.00 C ATOM 275 C ASP A 20 1.714 -14.104 4.649 1.00 0.00 C ATOM 276 O ASP A 20 1.912 -14.185 5.861 1.00 0.00 O ATOM 277 CB ASP A 20 -0.396 -15.340 4.121 1.00 0.00 C ATOM 278 CG ASP A 20 -0.879 -15.716 5.508 1.00 0.00 C ATOM 279 OD1 ASP A 20 -1.510 -14.864 6.169 1.00 0.00 O ATOM 280 OD2 ASP A 20 -0.628 -16.864 5.932 1.00 0.00 O ATOM 0 H ASP A 20 -0.061 -14.076 2.031 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.257 -13.283 4.724 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.243 -15.326 3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.293 -16.103 3.760 1.00 0.00 H new ATOM 285 N GLY A 21 2.696 -14.120 3.753 1.00 0.00 N ATOM 286 CA GLY A 21 4.081 -14.238 4.172 1.00 0.00 C ATOM 287 C GLY A 21 4.711 -15.544 3.730 1.00 0.00 C ATOM 288 O GLY A 21 5.704 -15.989 4.306 1.00 0.00 O ATOM 0 H GLY A 21 2.558 -14.053 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.653 -13.405 3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.137 -14.160 5.258 1.00 0.00 H new ATOM 292 N THR A 22 4.133 -16.161 2.705 1.00 0.00 N ATOM 293 CA THR A 22 4.642 -17.425 2.188 1.00 0.00 C ATOM 294 C THR A 22 5.485 -17.208 0.937 1.00 0.00 C ATOM 295 O THR A 22 4.959 -16.909 -0.135 1.00 0.00 O ATOM 296 CB THR A 22 3.496 -18.400 1.857 1.00 0.00 C ATOM 297 OG1 THR A 22 2.740 -18.686 3.039 1.00 0.00 O ATOM 298 CG2 THR A 22 4.038 -19.694 1.270 1.00 0.00 C ATOM 0 H THR A 22 3.311 -15.806 2.216 1.00 0.00 H new ATOM 0 HA THR A 22 5.263 -17.859 2.972 1.00 0.00 H new ATOM 0 HB THR A 22 2.849 -17.928 1.118 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.012 -19.305 2.820 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.210 -20.366 1.045 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.588 -19.476 0.355 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.705 -20.169 1.990 1.00 0.00 H new ATOM 306 N PHE A 23 6.798 -17.360 1.080 1.00 0.00 N ATOM 307 CA PHE A 23 7.715 -17.179 -0.039 1.00 0.00 C ATOM 308 C PHE A 23 7.288 -18.027 -1.234 1.00 0.00 C ATOM 309 O PHE A 23 6.954 -19.203 -1.086 1.00 0.00 O ATOM 310 CB PHE A 23 9.141 -17.546 0.378 1.00 0.00 C ATOM 311 CG PHE A 23 9.293 -18.981 0.794 1.00 0.00 C ATOM 312 CD1 PHE A 23 8.989 -19.378 2.086 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.740 -19.934 -0.107 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.127 -20.698 2.472 1.00 0.00 C ATOM 315 CE2 PHE A 23 9.881 -21.255 0.273 1.00 0.00 C ATOM 316 CZ PHE A 23 9.575 -21.637 1.565 1.00 0.00 C ATOM 0 H PHE A 23 7.250 -17.608 1.960 1.00 0.00 H new ATOM 0 HA PHE A 23 7.689 -16.130 -0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.817 -17.343 -0.452 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.447 -16.902 1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.640 -18.647 2.800 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.981 -19.641 -1.118 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.885 -20.994 3.482 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.230 -21.988 -0.439 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.686 -22.669 1.865 1.00 0.00 H new ATOM 326 N ILE A 24 7.301 -17.421 -2.416 1.00 0.00 N ATOM 327 CA ILE A 24 6.916 -18.120 -3.636 1.00 0.00 C ATOM 328 C ILE A 24 8.122 -18.781 -4.295 1.00 0.00 C ATOM 329 O ILE A 24 8.193 -20.006 -4.398 1.00 0.00 O ATOM 330 CB ILE A 24 6.253 -17.165 -4.646 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.201 -16.301 -3.949 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.627 -17.953 -5.788 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.059 -17.097 -3.358 1.00 0.00 C ATOM 0 H ILE A 24 7.574 -16.448 -2.555 1.00 0.00 H new ATOM 0 HA ILE A 24 6.197 -18.887 -3.347 1.00 0.00 H new ATOM 0 HB ILE A 24 7.019 -16.509 -5.060 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.681 -15.727 -3.156 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.800 -15.583 -4.665 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.162 -17.264 -6.494 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.399 -18.529 -6.298 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.871 -18.630 -5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.352 -16.419 -2.880 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.553 -17.650 -4.149 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.448 -17.796 -2.618 1.00 0.00 H new ATOM 345 N CYS A 25 9.070 -17.962 -4.738 1.00 0.00 N ATOM 346 CA CYS A 25 10.275 -18.466 -5.386 1.00 0.00 C ATOM 347 C CYS A 25 11.201 -17.319 -5.781 1.00 0.00 C ATOM 348 O CYS A 25 10.807 -16.153 -5.751 1.00 0.00 O ATOM 349 CB CYS A 25 9.908 -19.289 -6.623 1.00 0.00 C ATOM 350 SG CYS A 25 8.623 -18.529 -7.667 1.00 0.00 S ATOM 0 H CYS A 25 9.027 -16.946 -4.660 1.00 0.00 H new ATOM 0 HA CYS A 25 10.799 -19.105 -4.675 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.805 -19.443 -7.223 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.566 -20.273 -6.303 1.00 0.00 H new ATOM 355 N GLU A 26 12.432 -17.659 -6.150 1.00 0.00 N ATOM 356 CA GLU A 26 13.413 -16.658 -6.550 1.00 0.00 C ATOM 357 C GLU A 26 14.259 -17.161 -7.716 1.00 0.00 C ATOM 358 O GLU A 26 14.189 -18.331 -8.089 1.00 0.00 O ATOM 359 CB GLU A 26 14.316 -16.296 -5.369 1.00 0.00 C ATOM 360 CG GLU A 26 14.809 -17.502 -4.588 1.00 0.00 C ATOM 361 CD GLU A 26 16.031 -17.191 -3.745 1.00 0.00 C ATOM 362 OE1 GLU A 26 15.875 -17.019 -2.517 1.00 0.00 O ATOM 363 OE2 GLU A 26 17.141 -17.119 -4.311 1.00 0.00 O ATOM 0 H GLU A 26 12.773 -18.620 -6.180 1.00 0.00 H new ATOM 0 HA GLU A 26 12.874 -15.767 -6.872 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.176 -15.736 -5.738 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.771 -15.635 -4.695 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.009 -17.864 -3.942 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.047 -18.308 -5.283 1.00 0.00 H new ATOM 370 N GLY A 27 15.060 -16.266 -8.288 1.00 0.00 N ATOM 371 CA GLY A 27 15.908 -16.637 -9.405 1.00 0.00 C ATOM 372 C GLY A 27 15.123 -17.234 -10.556 1.00 0.00 C ATOM 373 O GLY A 27 15.372 -18.368 -10.963 1.00 0.00 O ATOM 0 H GLY A 27 15.136 -15.291 -7.997 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.448 -15.757 -9.755 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.655 -17.356 -9.067 1.00 0.00 H new ATOM 377 N GLU A 28 14.170 -16.469 -11.081 1.00 0.00 N ATOM 378 CA GLU A 28 13.345 -16.931 -12.190 1.00 0.00 C ATOM 379 C GLU A 28 13.845 -16.362 -13.515 1.00 0.00 C ATOM 380 O GLU A 28 14.764 -15.544 -13.544 1.00 0.00 O ATOM 381 CB GLU A 28 11.884 -16.531 -11.970 1.00 0.00 C ATOM 382 CG GLU A 28 11.008 -17.672 -11.482 1.00 0.00 C ATOM 383 CD GLU A 28 11.499 -18.268 -10.177 1.00 0.00 C ATOM 384 OE1 GLU A 28 11.994 -17.502 -9.324 1.00 0.00 O ATOM 385 OE2 GLU A 28 11.389 -19.501 -10.009 1.00 0.00 O ATOM 0 H GLU A 28 13.951 -15.527 -10.756 1.00 0.00 H new ATOM 0 HA GLU A 28 13.414 -18.018 -12.232 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.844 -15.718 -11.245 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.477 -16.146 -12.905 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.988 -17.311 -11.351 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.975 -18.451 -12.243 1.00 0.00 H new ATOM 392 N SER A 29 13.233 -16.802 -14.610 1.00 0.00 N ATOM 393 CA SER A 29 13.619 -16.341 -15.938 1.00 0.00 C ATOM 394 C SER A 29 13.490 -14.825 -16.045 1.00 0.00 C ATOM 395 O SER A 29 12.748 -14.198 -15.288 1.00 0.00 O ATOM 396 CB SER A 29 12.754 -17.014 -17.006 1.00 0.00 C ATOM 397 OG SER A 29 12.511 -18.372 -16.683 1.00 0.00 O ATOM 0 H SER A 29 12.468 -17.477 -14.603 1.00 0.00 H new ATOM 0 HA SER A 29 14.662 -16.612 -16.101 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.806 -16.484 -17.098 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.251 -16.950 -17.974 1.00 0.00 H new ATOM 0 HG SER A 29 11.551 -18.557 -16.749 1.00 0.00 H new ATOM 403 N ASP A 30 14.218 -14.241 -16.991 1.00 0.00 N ATOM 404 CA ASP A 30 14.186 -12.798 -17.199 1.00 0.00 C ATOM 405 C ASP A 30 12.908 -12.381 -17.921 1.00 0.00 C ATOM 406 O ASP A 30 12.249 -13.185 -18.580 1.00 0.00 O ATOM 407 CB ASP A 30 15.409 -12.349 -18.000 1.00 0.00 C ATOM 408 CG ASP A 30 16.509 -11.796 -17.117 1.00 0.00 C ATOM 409 OD1 ASP A 30 16.213 -10.917 -16.280 1.00 0.00 O ATOM 410 OD2 ASP A 30 17.667 -12.243 -17.261 1.00 0.00 O ATOM 0 H ASP A 30 14.837 -14.745 -17.626 1.00 0.00 H new ATOM 0 HA ASP A 30 14.204 -12.315 -16.222 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.796 -13.193 -18.571 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.108 -11.588 -18.720 1.00 0.00 H new ATOM 415 N PRO A 31 12.549 -11.095 -17.795 1.00 0.00 N ATOM 416 CA PRO A 31 11.348 -10.543 -18.428 1.00 0.00 C ATOM 417 C PRO A 31 11.479 -10.459 -19.944 1.00 0.00 C ATOM 418 O PRO A 31 10.494 -10.594 -20.670 1.00 0.00 O ATOM 419 CB PRO A 31 11.240 -9.141 -17.822 1.00 0.00 C ATOM 420 CG PRO A 31 12.634 -8.790 -17.431 1.00 0.00 C ATOM 421 CD PRO A 31 13.289 -10.081 -17.024 1.00 0.00 C ATOM 0 HA PRO A 31 10.471 -11.167 -18.253 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.839 -8.428 -18.542 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.573 -9.132 -16.960 1.00 0.00 H new ATOM 0 HG2 PRO A 31 13.167 -8.327 -18.261 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.640 -8.074 -16.609 1.00 0.00 H new ATOM 0 HD2 PRO A 31 14.351 -10.087 -17.267 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.207 -10.253 -15.951 1.00 0.00 H new ATOM 429 N ASN A 32 12.700 -10.235 -20.417 1.00 0.00 N ATOM 430 CA ASN A 32 12.959 -10.133 -21.849 1.00 0.00 C ATOM 431 C ASN A 32 12.425 -11.357 -22.587 1.00 0.00 C ATOM 432 O ASN A 32 11.648 -11.234 -23.533 1.00 0.00 O ATOM 433 CB ASN A 32 14.460 -9.982 -22.108 1.00 0.00 C ATOM 434 CG ASN A 32 15.049 -8.776 -21.403 1.00 0.00 C ATOM 435 OD1 ASN A 32 14.611 -7.645 -21.612 1.00 0.00 O ATOM 436 ND2 ASN A 32 16.050 -9.013 -20.562 1.00 0.00 N ATOM 0 H ASN A 32 13.526 -10.121 -19.830 1.00 0.00 H new ATOM 0 HA ASN A 32 12.442 -9.250 -22.224 1.00 0.00 H new ATOM 0 HB2 ASN A 32 14.976 -10.882 -21.775 1.00 0.00 H new ATOM 0 HB3 ASN A 32 14.634 -9.894 -23.180 1.00 0.00 H new ATOM 0 HD21 ASN A 32 16.487 -8.241 -20.059 1.00 0.00 H new ATOM 0 HD22 ASN A 32 16.381 -9.967 -20.419 1.00 0.00 H new ATOM 443 N ASN A 33 12.847 -12.538 -22.146 1.00 0.00 N ATOM 444 CA ASN A 33 12.412 -13.785 -22.764 1.00 0.00 C ATOM 445 C ASN A 33 12.311 -14.900 -21.728 1.00 0.00 C ATOM 446 O ASN A 33 13.162 -15.786 -21.649 1.00 0.00 O ATOM 447 CB ASN A 33 13.380 -14.193 -23.876 1.00 0.00 C ATOM 448 CG ASN A 33 12.708 -15.023 -24.952 1.00 0.00 C ATOM 449 OD1 ASN A 33 11.797 -15.802 -24.673 1.00 0.00 O ATOM 450 ND2 ASN A 33 13.157 -14.860 -26.192 1.00 0.00 N ATOM 0 H ASN A 33 13.490 -12.657 -21.363 1.00 0.00 H new ATOM 0 HA ASN A 33 11.424 -13.622 -23.194 1.00 0.00 H new ATOM 0 HB2 ASN A 33 13.809 -13.298 -24.326 1.00 0.00 H new ATOM 0 HB3 ASN A 33 14.205 -14.760 -23.446 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.744 -15.392 -26.958 1.00 0.00 H new ATOM 0 HD22 ASN A 33 13.915 -14.203 -26.378 1.00 0.00 H new ATOM 457 N PRO A 34 11.246 -14.857 -20.913 1.00 0.00 N ATOM 458 CA PRO A 34 11.008 -15.856 -19.868 1.00 0.00 C ATOM 459 C PRO A 34 10.637 -17.219 -20.442 1.00 0.00 C ATOM 460 O PRO A 34 10.101 -17.314 -21.546 1.00 0.00 O ATOM 461 CB PRO A 34 9.835 -15.270 -19.078 1.00 0.00 C ATOM 462 CG PRO A 34 9.128 -14.388 -20.048 1.00 0.00 C ATOM 463 CD PRO A 34 10.192 -13.829 -20.951 1.00 0.00 C ATOM 0 HA PRO A 34 11.898 -16.035 -19.265 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.177 -16.055 -18.705 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.183 -14.707 -18.212 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.388 -14.949 -20.618 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.595 -13.589 -19.532 1.00 0.00 H new ATOM 0 HD2 PRO A 34 9.819 -13.673 -21.963 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.557 -12.866 -20.594 1.00 0.00 H new ATOM 471 N LYS A 35 10.924 -18.273 -19.686 1.00 0.00 N ATOM 472 CA LYS A 35 10.618 -19.631 -20.118 1.00 0.00 C ATOM 473 C LYS A 35 9.157 -19.753 -20.539 1.00 0.00 C ATOM 474 O LYS A 35 8.848 -19.821 -21.728 1.00 0.00 O ATOM 475 CB LYS A 35 10.921 -20.626 -18.995 1.00 0.00 C ATOM 476 CG LYS A 35 12.403 -20.903 -18.812 1.00 0.00 C ATOM 477 CD LYS A 35 12.697 -21.478 -17.436 1.00 0.00 C ATOM 478 CE LYS A 35 12.230 -22.921 -17.324 1.00 0.00 C ATOM 479 NZ LYS A 35 13.011 -23.827 -18.211 1.00 0.00 N ATOM 0 H LYS A 35 11.369 -18.212 -18.770 1.00 0.00 H new ATOM 0 HA LYS A 35 11.246 -19.861 -20.979 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.514 -20.241 -18.060 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.408 -21.564 -19.204 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.741 -21.600 -19.579 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.966 -19.980 -18.950 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.768 -21.425 -17.239 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.203 -20.874 -16.675 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.325 -23.254 -16.291 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.173 -22.982 -17.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.901 -24.809 -17.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.662 -23.743 -19.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.016 -23.562 -18.179 1.00 0.00 H new ATOM 493 N ALA A 36 8.263 -19.777 -19.556 1.00 0.00 N ATOM 494 CA ALA A 36 6.835 -19.887 -19.825 1.00 0.00 C ATOM 495 C ALA A 36 6.013 -19.419 -18.628 1.00 0.00 C ATOM 496 O ALA A 36 5.939 -20.104 -17.608 1.00 0.00 O ATOM 497 CB ALA A 36 6.474 -21.320 -20.187 1.00 0.00 C ATOM 0 H ALA A 36 8.503 -19.722 -18.566 1.00 0.00 H new ATOM 0 HA ALA A 36 6.599 -19.240 -20.670 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.404 -21.387 -20.385 1.00 0.00 H new ATOM 0 HB2 ALA A 36 7.027 -21.621 -21.077 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.731 -21.980 -19.359 1.00 0.00 H new ATOM 503 N CYS A 37 5.399 -18.248 -18.760 1.00 0.00 N ATOM 504 CA CYS A 37 4.583 -17.687 -17.690 1.00 0.00 C ATOM 505 C CYS A 37 3.311 -17.056 -18.248 1.00 0.00 C ATOM 506 O CYS A 37 3.257 -16.622 -19.399 1.00 0.00 O ATOM 507 CB CYS A 37 5.381 -16.644 -16.905 1.00 0.00 C ATOM 508 SG CYS A 37 7.060 -17.182 -16.447 1.00 0.00 S ATOM 0 H CYS A 37 5.451 -17.669 -19.598 1.00 0.00 H new ATOM 0 HA CYS A 37 4.300 -18.499 -17.020 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.453 -15.734 -17.500 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.833 -16.390 -15.998 1.00 0.00 H new ATOM 513 N PRO A 38 2.262 -17.003 -17.414 1.00 0.00 N ATOM 514 CA PRO A 38 0.971 -16.426 -17.802 1.00 0.00 C ATOM 515 C PRO A 38 1.040 -14.912 -17.970 1.00 0.00 C ATOM 516 O PRO A 38 2.025 -14.280 -17.590 1.00 0.00 O ATOM 517 CB PRO A 38 0.053 -16.793 -16.634 1.00 0.00 C ATOM 518 CG PRO A 38 0.968 -16.958 -15.470 1.00 0.00 C ATOM 519 CD PRO A 38 2.255 -17.501 -16.029 1.00 0.00 C ATOM 0 HA PRO A 38 0.629 -16.804 -18.766 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.685 -16.012 -16.450 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.498 -17.711 -16.837 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.133 -16.006 -14.965 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.544 -17.640 -14.734 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.119 -17.143 -15.469 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.281 -18.590 -15.993 1.00 0.00 H new ATOM 527 N ARG A 39 -0.013 -14.336 -18.542 1.00 0.00 N ATOM 528 CA ARG A 39 -0.071 -12.896 -18.760 1.00 0.00 C ATOM 529 C ARG A 39 -0.778 -12.199 -17.602 1.00 0.00 C ATOM 530 O ARG A 39 -0.420 -11.084 -17.223 1.00 0.00 O ATOM 531 CB ARG A 39 -0.793 -12.587 -20.073 1.00 0.00 C ATOM 532 CG ARG A 39 0.142 -12.439 -21.262 1.00 0.00 C ATOM 533 CD ARG A 39 0.813 -13.758 -21.610 1.00 0.00 C ATOM 534 NE ARG A 39 2.076 -13.934 -20.898 1.00 0.00 N ATOM 535 CZ ARG A 39 3.183 -13.260 -21.187 1.00 0.00 C ATOM 536 NH1 ARG A 39 3.183 -12.369 -22.169 1.00 0.00 N ATOM 537 NH2 ARG A 39 4.293 -13.476 -20.493 1.00 0.00 N ATOM 0 H ARG A 39 -0.837 -14.845 -18.862 1.00 0.00 H new ATOM 0 HA ARG A 39 0.951 -12.521 -18.818 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.508 -13.383 -20.281 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.366 -11.667 -19.955 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.418 -12.076 -22.124 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.902 -11.691 -21.038 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.142 -14.582 -21.366 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.993 -13.801 -22.684 1.00 0.00 H new ATOM 0 HE ARG A 39 2.110 -14.612 -20.137 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.331 -12.200 -22.704 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.035 -11.853 -22.389 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.297 -14.160 -19.737 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.143 -12.958 -20.716 1.00 0.00 H new ATOM 551 N ASN A 40 -1.785 -12.863 -17.043 1.00 0.00 N ATOM 552 CA ASN A 40 -2.543 -12.306 -15.929 1.00 0.00 C ATOM 553 C ASN A 40 -1.611 -11.841 -14.815 1.00 0.00 C ATOM 554 O ASN A 40 -0.442 -12.226 -14.768 1.00 0.00 O ATOM 555 CB ASN A 40 -3.528 -13.344 -15.386 1.00 0.00 C ATOM 556 CG ASN A 40 -4.683 -12.709 -14.637 1.00 0.00 C ATOM 557 OD1 ASN A 40 -4.729 -12.733 -13.407 1.00 0.00 O ATOM 558 ND2 ASN A 40 -5.625 -12.136 -15.379 1.00 0.00 N ATOM 0 H ASN A 40 -2.095 -13.787 -17.343 1.00 0.00 H new ATOM 0 HA ASN A 40 -3.100 -11.444 -16.296 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -3.918 -13.938 -16.213 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -3.001 -14.029 -14.722 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.427 -11.692 -14.932 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.546 -12.140 -16.396 1.00 0.00 H new ATOM 565 N CYS A 41 -2.136 -11.013 -13.918 1.00 0.00 N ATOM 566 CA CYS A 41 -1.352 -10.495 -12.804 1.00 0.00 C ATOM 567 C CYS A 41 -1.422 -11.437 -11.605 1.00 0.00 C ATOM 568 O CYS A 41 -2.399 -12.165 -11.431 1.00 0.00 O ATOM 569 CB CYS A 41 -1.852 -9.105 -12.404 1.00 0.00 C ATOM 570 SG CYS A 41 -0.533 -7.963 -11.880 1.00 0.00 S ATOM 0 H CYS A 41 -3.102 -10.686 -13.941 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.313 -10.422 -13.126 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.385 -8.666 -13.247 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.572 -9.209 -11.592 1.00 0.00 H new ATOM 575 N ASP A 42 -0.379 -11.416 -10.782 1.00 0.00 N ATOM 576 CA ASP A 42 -0.322 -12.267 -9.599 1.00 0.00 C ATOM 577 C ASP A 42 -0.471 -11.439 -8.327 1.00 0.00 C ATOM 578 O ASP A 42 0.510 -11.016 -7.714 1.00 0.00 O ATOM 579 CB ASP A 42 0.995 -13.044 -9.566 1.00 0.00 C ATOM 580 CG ASP A 42 0.883 -14.342 -8.791 1.00 0.00 C ATOM 581 OD1 ASP A 42 1.756 -15.217 -8.969 1.00 0.00 O ATOM 582 OD2 ASP A 42 -0.077 -14.482 -8.006 1.00 0.00 O ATOM 0 H ASP A 42 0.438 -10.819 -10.912 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.150 -12.974 -9.650 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.312 -13.260 -10.586 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.769 -12.422 -9.117 1.00 0.00 H new ATOM 587 N PRO A 43 -1.726 -11.201 -7.919 1.00 0.00 N ATOM 588 CA PRO A 43 -2.033 -10.422 -6.716 1.00 0.00 C ATOM 589 C PRO A 43 -1.652 -11.157 -5.435 1.00 0.00 C ATOM 590 O PRO A 43 -1.707 -10.592 -4.344 1.00 0.00 O ATOM 591 CB PRO A 43 -3.550 -10.233 -6.793 1.00 0.00 C ATOM 592 CG PRO A 43 -4.034 -11.383 -7.607 1.00 0.00 C ATOM 593 CD PRO A 43 -2.943 -11.675 -8.600 1.00 0.00 C ATOM 0 HA PRO A 43 -1.474 -9.487 -6.683 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.000 -10.234 -5.800 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.807 -9.282 -7.259 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.232 -12.251 -6.978 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.967 -11.137 -8.114 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.885 -12.738 -8.832 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.106 -11.151 -9.542 1.00 0.00 H new ATOM 601 N ASN A 44 -1.265 -12.421 -5.577 1.00 0.00 N ATOM 602 CA ASN A 44 -0.874 -13.234 -4.431 1.00 0.00 C ATOM 603 C ASN A 44 0.437 -12.735 -3.831 1.00 0.00 C ATOM 604 O ASN A 44 0.665 -12.853 -2.627 1.00 0.00 O ATOM 605 CB ASN A 44 -0.734 -14.700 -4.844 1.00 0.00 C ATOM 606 CG ASN A 44 -2.048 -15.299 -5.306 1.00 0.00 C ATOM 607 OD1 ASN A 44 -2.766 -15.926 -4.526 1.00 0.00 O ATOM 608 ND2 ASN A 44 -2.370 -15.109 -6.580 1.00 0.00 N ATOM 0 H ASN A 44 -1.214 -12.904 -6.474 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.654 -13.149 -3.674 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.000 -14.780 -5.646 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.351 -15.277 -4.002 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.242 -15.489 -6.948 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.745 -14.583 -7.191 1.00 0.00 H new ATOM 615 N ILE A 45 1.294 -12.177 -4.679 1.00 0.00 N ATOM 616 CA ILE A 45 2.581 -11.658 -4.233 1.00 0.00 C ATOM 617 C ILE A 45 2.450 -10.228 -3.721 1.00 0.00 C ATOM 618 O ILE A 45 1.970 -9.345 -4.432 1.00 0.00 O ATOM 619 CB ILE A 45 3.625 -11.693 -5.365 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.965 -13.139 -5.730 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.879 -10.936 -4.952 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.304 -13.611 -7.006 1.00 0.00 C ATOM 0 H ILE A 45 1.120 -12.073 -5.679 1.00 0.00 H new ATOM 0 HA ILE A 45 2.916 -12.302 -3.420 1.00 0.00 H new ATOM 0 HB ILE A 45 3.203 -11.206 -6.244 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.046 -13.235 -5.833 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.664 -13.792 -4.911 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.608 -10.969 -5.762 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.623 -9.899 -4.737 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.305 -11.397 -4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.590 -14.644 -7.203 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.221 -13.548 -6.900 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.624 -12.981 -7.836 1.00 0.00 H new ATOM 634 N ALA A 46 2.882 -10.006 -2.484 1.00 0.00 N ATOM 635 CA ALA A 46 2.816 -8.682 -1.878 1.00 0.00 C ATOM 636 C ALA A 46 3.826 -7.735 -2.518 1.00 0.00 C ATOM 637 O ALA A 46 3.479 -6.627 -2.929 1.00 0.00 O ATOM 638 CB ALA A 46 3.054 -8.775 -0.378 1.00 0.00 C ATOM 0 H ALA A 46 3.281 -10.726 -1.882 1.00 0.00 H new ATOM 0 HA ALA A 46 1.818 -8.279 -2.052 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.002 -7.779 0.061 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.292 -9.411 0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.039 -9.202 -0.192 1.00 0.00 H new ATOM 644 N TYR A 47 5.076 -8.177 -2.597 1.00 0.00 N ATOM 645 CA TYR A 47 6.138 -7.367 -3.184 1.00 0.00 C ATOM 646 C TYR A 47 7.389 -8.204 -3.431 1.00 0.00 C ATOM 647 O TYR A 47 7.509 -9.323 -2.931 1.00 0.00 O ATOM 648 CB TYR A 47 6.473 -6.187 -2.269 1.00 0.00 C ATOM 649 CG TYR A 47 6.764 -6.592 -0.842 1.00 0.00 C ATOM 650 CD1 TYR A 47 7.920 -7.292 -0.520 1.00 0.00 C ATOM 651 CD2 TYR A 47 5.883 -6.275 0.185 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.191 -7.665 0.783 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.146 -6.641 1.491 1.00 0.00 C ATOM 654 CZ TYR A 47 7.301 -7.336 1.784 1.00 0.00 C ATOM 655 OH TYR A 47 7.566 -7.705 3.084 1.00 0.00 O ATOM 0 H TYR A 47 5.379 -9.092 -2.262 1.00 0.00 H new ATOM 0 HA TYR A 47 5.783 -6.987 -4.142 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.338 -5.660 -2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.640 -5.485 -2.276 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.619 -7.549 -1.302 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.977 -5.733 -0.042 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.094 -8.210 1.016 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.452 -6.385 2.278 1.00 0.00 H new ATOM 0 HH TYR A 47 6.840 -7.396 3.666 1.00 0.00 H new ATOM 665 N SER A 48 8.318 -7.654 -4.205 1.00 0.00 N ATOM 666 CA SER A 48 9.559 -8.350 -4.523 1.00 0.00 C ATOM 667 C SER A 48 10.700 -7.858 -3.637 1.00 0.00 C ATOM 668 O SER A 48 10.721 -6.700 -3.218 1.00 0.00 O ATOM 669 CB SER A 48 9.919 -8.149 -5.996 1.00 0.00 C ATOM 670 OG SER A 48 10.871 -7.111 -6.151 1.00 0.00 O ATOM 0 H SER A 48 8.235 -6.728 -4.624 1.00 0.00 H new ATOM 0 HA SER A 48 9.408 -9.413 -4.335 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.318 -9.077 -6.406 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.020 -7.910 -6.564 1.00 0.00 H new ATOM 0 HG SER A 48 11.755 -7.500 -6.320 1.00 0.00 H new ATOM 676 N LEU A 49 11.647 -8.745 -3.356 1.00 0.00 N ATOM 677 CA LEU A 49 12.793 -8.403 -2.520 1.00 0.00 C ATOM 678 C LEU A 49 14.103 -8.686 -3.248 1.00 0.00 C ATOM 679 O LEU A 49 14.553 -9.830 -3.315 1.00 0.00 O ATOM 680 CB LEU A 49 12.745 -9.189 -1.208 1.00 0.00 C ATOM 681 CG LEU A 49 11.530 -8.932 -0.316 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.251 -7.441 -0.211 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.310 -9.668 -0.850 1.00 0.00 C ATOM 0 H LEU A 49 11.645 -9.707 -3.695 1.00 0.00 H new ATOM 0 HA LEU A 49 12.745 -7.337 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.779 -10.253 -1.443 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.645 -8.960 -0.637 1.00 0.00 H new ATOM 0 HG LEU A 49 11.750 -9.311 0.682 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.383 -7.277 0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.117 -6.938 0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.052 -7.037 -1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.455 -9.473 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.088 -9.320 -1.859 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.512 -10.739 -0.872 1.00 0.00 H new ATOM 695 N CYS A 50 14.710 -7.637 -3.792 1.00 0.00 N ATOM 696 CA CYS A 50 15.970 -7.771 -4.514 1.00 0.00 C ATOM 697 C CYS A 50 17.131 -7.227 -3.687 1.00 0.00 C ATOM 698 O CYS A 50 18.217 -6.980 -4.213 1.00 0.00 O ATOM 699 CB CYS A 50 15.894 -7.037 -5.854 1.00 0.00 C ATOM 700 SG CYS A 50 14.376 -7.374 -6.802 1.00 0.00 S ATOM 0 H CYS A 50 14.350 -6.684 -3.747 1.00 0.00 H new ATOM 0 HA CYS A 50 16.144 -8.831 -4.698 1.00 0.00 H new ATOM 0 HB2 CYS A 50 15.966 -5.965 -5.673 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.757 -7.317 -6.459 1.00 0.00 H new TER 705 CYS A 50