USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 hydrogens (7 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 147:sc= 0 (180deg=-0.776) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0.0405 K(o=0.04,f=-5.2!) USER MOD Single : A 5 GLN : amide:sc=-0.00982 X(o=-0.0098,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.879 K(o=0.88,f=-7.8!) USER MOD Single : A 12 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.004) USER MOD Single : A 13 TYR OH : rot 51:sc= 1.28 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 29:sc= 0.684 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 70:sc= 0.991 USER MOD Single : A 26 TYR OH : rot 130:sc= 0.778 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0213 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.285 9.606 6.483 1.00 0.00 N HETATM 2 CA PCA A 1 1.058 8.703 7.314 1.00 0.00 C HETATM 3 CB PCA A 1 2.057 9.610 8.046 1.00 0.00 C HETATM 4 CG PCA A 1 1.281 10.925 8.129 1.00 0.00 C HETATM 5 CD PCA A 1 0.320 10.851 6.953 1.00 0.00 C HETATM 6 OE PCA A 1 -0.189 11.846 6.466 1.00 0.00 O HETATM 7 C PCA A 1 0.109 7.976 8.267 1.00 0.00 C HETATM 8 O PCA A 1 0.132 8.208 9.471 1.00 0.00 O HETATM 0 H2 PCA A 1 0.854 10.449 6.264 1.00 0.00 H new HETATM 0 HA PCA A 1 1.587 7.927 6.760 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.314 9.224 9.032 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.990 9.720 7.494 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.749 11.017 9.076 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.944 11.787 8.051 1.00 0.00 H new ATOM 14 N THR A 2 -0.733 7.108 7.706 1.00 0.00 N ATOM 15 CA THR A 2 -1.638 6.246 8.458 1.00 0.00 C ATOM 16 C THR A 2 -0.977 4.870 8.544 1.00 0.00 C ATOM 17 O THR A 2 0.077 4.739 9.161 1.00 0.00 O ATOM 18 CB THR A 2 -3.032 6.326 7.820 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.405 7.684 7.704 1.00 0.00 O ATOM 20 CG2 THR A 2 -4.111 5.618 8.654 1.00 0.00 C ATOM 0 H THR A 2 -0.805 6.984 6.696 1.00 0.00 H new ATOM 0 HA THR A 2 -1.809 6.549 9.491 1.00 0.00 H new ATOM 0 HB THR A 2 -2.968 5.831 6.851 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.294 7.745 7.296 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.075 5.708 8.153 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.855 4.564 8.761 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.170 6.079 9.640 1.00 0.00 H new ATOM 28 N GLN A 3 -1.518 3.855 7.869 1.00 0.00 N ATOM 29 CA GLN A 3 -0.714 2.672 7.559 1.00 0.00 C ATOM 30 C GLN A 3 0.472 3.085 6.684 1.00 0.00 C ATOM 31 O GLN A 3 1.557 2.513 6.762 1.00 0.00 O ATOM 32 CB GLN A 3 -1.532 1.631 6.792 1.00 0.00 C ATOM 33 CG GLN A 3 -2.665 1.037 7.625 1.00 0.00 C ATOM 34 CD GLN A 3 -3.366 -0.073 6.945 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.063 -0.496 5.831 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.313 -0.560 7.712 1.00 0.00 N ATOM 0 H GLN A 3 -2.481 3.826 7.535 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.376 2.237 8.500 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.949 2.091 5.896 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.872 0.829 6.461 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.262 0.678 8.572 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.384 1.822 7.862 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.495 -0.143 8.625 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.867 -1.355 7.395 1.00 0.00 H new ATOM 43 N CYS A 4 0.216 4.061 5.812 1.00 0.00 N ATOM 44 CA CYS A 4 1.127 4.563 4.812 1.00 0.00 C ATOM 45 C CYS A 4 0.845 6.039 4.596 1.00 0.00 C ATOM 46 O CYS A 4 -0.223 6.537 4.958 1.00 0.00 O ATOM 47 CB CYS A 4 0.902 3.820 3.495 1.00 0.00 C ATOM 48 SG CYS A 4 -0.810 3.789 2.897 1.00 0.00 S ATOM 0 H CYS A 4 -0.684 4.541 5.793 1.00 0.00 H new ATOM 0 HA CYS A 4 2.155 4.416 5.143 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.528 4.278 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.245 2.792 3.615 1.00 0.00 H new ATOM 52 N GLN A 5 1.823 6.710 3.996 1.00 0.00 N ATOM 53 CA GLN A 5 1.738 8.037 3.425 1.00 0.00 C ATOM 54 C GLN A 5 1.555 7.910 1.909 1.00 0.00 C ATOM 55 O GLN A 5 0.804 8.679 1.313 1.00 0.00 O ATOM 56 CB GLN A 5 3.027 8.795 3.759 1.00 0.00 C ATOM 57 CG GLN A 5 2.775 10.305 3.707 1.00 0.00 C ATOM 58 CD GLN A 5 4.072 11.106 3.690 1.00 0.00 C ATOM 59 OE1 GLN A 5 4.246 12.003 2.873 1.00 0.00 O ATOM 60 NE2 GLN A 5 5.001 10.793 4.591 1.00 0.00 N ATOM 0 H GLN A 5 2.755 6.309 3.892 1.00 0.00 H new ATOM 0 HA GLN A 5 0.890 8.586 3.834 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.379 8.511 4.751 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.811 8.524 3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.191 10.544 2.818 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.178 10.602 4.569 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.830 10.042 5.260 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.883 11.304 4.613 1.00 0.00 H new ATOM 67 N SER A 6 2.245 6.956 1.272 1.00 0.00 N ATOM 68 CA SER A 6 2.146 6.744 -0.167 1.00 0.00 C ATOM 69 C SER A 6 2.504 5.321 -0.540 1.00 0.00 C ATOM 70 O SER A 6 2.925 4.523 0.282 1.00 0.00 O ATOM 71 CB SER A 6 3.014 7.730 -0.960 1.00 0.00 C ATOM 72 OG SER A 6 4.214 8.045 -0.283 1.00 0.00 O ATOM 0 H SER A 6 2.884 6.315 1.742 1.00 0.00 H new ATOM 0 HA SER A 6 1.105 6.926 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.250 7.302 -1.935 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.450 8.645 -1.141 1.00 0.00 H new ATOM 0 HG SER A 6 4.738 8.674 -0.822 1.00 0.00 H new ATOM 77 N VAL A 7 2.324 5.001 -1.817 1.00 0.00 N ATOM 78 CA VAL A 7 2.486 3.657 -2.331 1.00 0.00 C ATOM 79 C VAL A 7 3.819 3.019 -1.909 1.00 0.00 C ATOM 80 O VAL A 7 3.851 1.832 -1.601 1.00 0.00 O ATOM 81 CB VAL A 7 2.248 3.709 -3.847 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.394 4.349 -4.636 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.976 2.305 -4.356 1.00 0.00 C ATOM 0 H VAL A 7 2.058 5.681 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 7 1.749 2.985 -1.892 1.00 0.00 H new ATOM 0 HB VAL A 7 1.385 4.354 -4.010 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.150 4.348 -5.698 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.540 5.375 -4.298 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.310 3.780 -4.474 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.806 2.335 -5.432 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.834 1.668 -4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.092 1.903 -3.860 1.00 0.00 H new ATOM 93 N ARG A 8 4.899 3.807 -1.846 1.00 0.00 N ATOM 94 CA ARG A 8 6.215 3.377 -1.372 1.00 0.00 C ATOM 95 C ARG A 8 6.130 2.638 -0.031 1.00 0.00 C ATOM 96 O ARG A 8 6.739 1.582 0.130 1.00 0.00 O ATOM 97 CB ARG A 8 7.170 4.574 -1.249 1.00 0.00 C ATOM 98 CG ARG A 8 7.846 4.964 -2.572 1.00 0.00 C ATOM 99 CD ARG A 8 6.861 5.482 -3.623 1.00 0.00 C ATOM 100 NE ARG A 8 7.562 6.018 -4.800 1.00 0.00 N ATOM 101 CZ ARG A 8 7.730 5.405 -5.985 1.00 0.00 C ATOM 102 NH1 ARG A 8 7.341 4.141 -6.178 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.297 6.077 -6.996 1.00 0.00 N ATOM 0 H ARG A 8 4.879 4.786 -2.131 1.00 0.00 H new ATOM 0 HA ARG A 8 6.607 2.681 -2.114 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.616 5.432 -0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.940 4.339 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.596 5.731 -2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.373 4.098 -2.973 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.197 4.674 -3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.236 6.260 -3.185 1.00 0.00 H new ATOM 0 HE ARG A 8 7.962 6.952 -4.708 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.906 3.619 -5.417 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.479 3.698 -7.086 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.596 7.043 -6.862 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.430 5.623 -7.899 1.00 0.00 H new ATOM 114 N ASP A 9 5.359 3.170 0.921 1.00 0.00 N ATOM 115 CA ASP A 9 5.137 2.543 2.206 1.00 0.00 C ATOM 116 C ASP A 9 4.616 1.134 1.970 1.00 0.00 C ATOM 117 O ASP A 9 5.189 0.157 2.455 1.00 0.00 O ATOM 118 CB ASP A 9 4.110 3.390 2.946 1.00 0.00 C ATOM 119 CG ASP A 9 4.653 4.742 3.360 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.636 4.763 4.128 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.042 5.735 2.909 1.00 0.00 O ATOM 0 H ASP A 9 4.870 4.058 0.810 1.00 0.00 H new ATOM 0 HA ASP A 9 6.051 2.476 2.796 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.237 3.534 2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.773 2.852 3.832 1.00 0.00 H new ATOM 125 N CYS A 10 3.561 1.001 1.157 1.00 0.00 N ATOM 126 CA CYS A 10 3.128 -0.347 0.853 1.00 0.00 C ATOM 127 C CYS A 10 4.219 -1.135 0.146 1.00 0.00 C ATOM 128 O CYS A 10 4.354 -2.307 0.436 1.00 0.00 O ATOM 129 CB CYS A 10 1.798 -0.506 0.109 1.00 0.00 C ATOM 130 SG CYS A 10 0.770 -1.839 0.793 1.00 0.00 S ATOM 0 H CYS A 10 3.029 1.759 0.728 1.00 0.00 H new ATOM 0 HA CYS A 10 2.929 -0.759 1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.246 0.433 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.997 -0.709 -0.943 1.00 0.00 H new ATOM 134 N GLN A 11 4.991 -0.560 -0.782 1.00 0.00 N ATOM 135 CA GLN A 11 6.052 -1.317 -1.451 1.00 0.00 C ATOM 136 C GLN A 11 7.030 -1.906 -0.426 1.00 0.00 C ATOM 137 O GLN A 11 7.548 -3.002 -0.619 1.00 0.00 O ATOM 138 CB GLN A 11 6.803 -0.464 -2.482 1.00 0.00 C ATOM 139 CG GLN A 11 5.919 -0.014 -3.650 1.00 0.00 C ATOM 140 CD GLN A 11 6.703 0.872 -4.612 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.501 2.085 -4.678 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.621 0.277 -5.369 1.00 0.00 N ATOM 0 H GLN A 11 4.903 0.411 -1.083 1.00 0.00 H new ATOM 0 HA GLN A 11 5.574 -2.135 -1.989 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.215 0.415 -1.986 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.646 -1.035 -2.871 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.538 -0.886 -4.181 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.055 0.530 -3.269 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.769 -0.730 -5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.177 0.827 -6.023 1.00 0.00 H new ATOM 149 N GLN A 12 7.285 -1.180 0.665 1.00 0.00 N ATOM 150 CA GLN A 12 8.093 -1.687 1.767 1.00 0.00 C ATOM 151 C GLN A 12 7.419 -2.901 2.430 1.00 0.00 C ATOM 152 O GLN A 12 8.109 -3.843 2.816 1.00 0.00 O ATOM 153 CB GLN A 12 8.390 -0.554 2.761 1.00 0.00 C ATOM 154 CG GLN A 12 9.236 0.564 2.118 1.00 0.00 C ATOM 155 CD GLN A 12 8.850 1.977 2.561 1.00 0.00 C ATOM 156 OE1 GLN A 12 8.918 2.915 1.772 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.449 2.156 3.817 1.00 0.00 N ATOM 0 H GLN A 12 6.938 -0.231 0.805 1.00 0.00 H new ATOM 0 HA GLN A 12 9.049 -2.042 1.382 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.452 -0.136 3.126 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.917 -0.958 3.625 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.285 0.394 2.359 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.143 0.497 1.034 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.400 1.362 4.455 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.190 3.088 4.142 1.00 0.00 H new ATOM 164 N TYR A 13 6.086 -2.895 2.575 1.00 0.00 N ATOM 165 CA TYR A 13 5.345 -4.022 3.156 1.00 0.00 C ATOM 166 C TYR A 13 5.251 -5.229 2.196 1.00 0.00 C ATOM 167 O TYR A 13 5.658 -6.340 2.524 1.00 0.00 O ATOM 168 CB TYR A 13 3.914 -3.596 3.540 1.00 0.00 C ATOM 169 CG TYR A 13 3.701 -2.752 4.791 1.00 0.00 C ATOM 170 CD1 TYR A 13 4.364 -1.523 4.967 1.00 0.00 C ATOM 171 CD2 TYR A 13 2.631 -3.080 5.648 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.874 -0.574 5.884 1.00 0.00 C ATOM 173 CE2 TYR A 13 2.186 -2.161 6.614 1.00 0.00 C ATOM 174 CZ TYR A 13 2.767 -0.887 6.691 1.00 0.00 C ATOM 175 OH TYR A 13 2.240 0.030 7.551 1.00 0.00 O ATOM 0 H TYR A 13 5.495 -2.113 2.294 1.00 0.00 H new ATOM 0 HA TYR A 13 5.904 -4.325 4.042 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.498 -3.044 2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.320 -4.503 3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.254 -1.307 4.395 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.150 -4.043 5.562 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.348 0.393 5.967 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.396 -2.436 7.297 1.00 0.00 H new ATOM 0 HH TYR A 13 2.078 0.870 7.074 1.00 0.00 H new ATOM 184 N CYS A 14 4.597 -5.015 1.053 1.00 0.00 N ATOM 185 CA CYS A 14 4.040 -5.974 0.107 1.00 0.00 C ATOM 186 C CYS A 14 4.833 -5.918 -1.192 1.00 0.00 C ATOM 187 O CYS A 14 5.173 -4.837 -1.661 1.00 0.00 O ATOM 188 CB CYS A 14 2.583 -5.570 -0.191 1.00 0.00 C ATOM 189 SG CYS A 14 1.410 -6.087 1.091 1.00 0.00 S ATOM 0 H CYS A 14 4.428 -4.060 0.737 1.00 0.00 H new ATOM 0 HA CYS A 14 4.085 -6.980 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.531 -4.487 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.282 -6.005 -1.144 1.00 0.00 H new ATOM 193 N LEU A 15 5.060 -7.078 -1.815 1.00 0.00 N ATOM 194 CA LEU A 15 5.719 -7.154 -3.112 1.00 0.00 C ATOM 195 C LEU A 15 4.921 -6.372 -4.159 1.00 0.00 C ATOM 196 O LEU A 15 5.497 -5.602 -4.924 1.00 0.00 O ATOM 197 CB LEU A 15 5.885 -8.620 -3.550 1.00 0.00 C ATOM 198 CG LEU A 15 6.983 -9.425 -2.828 1.00 0.00 C ATOM 199 CD1 LEU A 15 8.384 -8.859 -3.089 1.00 0.00 C ATOM 200 CD2 LEU A 15 6.749 -9.573 -1.321 1.00 0.00 C ATOM 0 H LEU A 15 4.792 -7.985 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 15 6.710 -6.708 -3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.933 -9.131 -3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.095 -8.637 -4.619 1.00 0.00 H new ATOM 0 HG LEU A 15 6.922 -10.423 -3.261 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.124 -9.460 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.594 -8.885 -4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.432 -7.829 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.562 -10.151 -0.882 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.714 -8.586 -0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.804 -10.088 -1.148 1.00 0.00 H new ATOM 211 N THR A 16 3.596 -6.570 -4.185 1.00 0.00 N ATOM 212 CA THR A 16 2.719 -5.991 -5.199 1.00 0.00 C ATOM 213 C THR A 16 1.526 -5.272 -4.559 1.00 0.00 C ATOM 214 O THR A 16 0.427 -5.832 -4.488 1.00 0.00 O ATOM 215 CB THR A 16 2.269 -7.099 -6.165 1.00 0.00 C ATOM 216 OG1 THR A 16 3.389 -7.865 -6.568 1.00 0.00 O ATOM 217 CG2 THR A 16 1.615 -6.490 -7.409 1.00 0.00 C ATOM 0 H THR A 16 3.104 -7.140 -3.497 1.00 0.00 H new ATOM 0 HA THR A 16 3.267 -5.236 -5.762 1.00 0.00 H new ATOM 0 HB THR A 16 1.547 -7.733 -5.650 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.098 -8.571 -7.182 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.302 -7.288 -8.083 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.746 -5.903 -7.113 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.331 -5.845 -7.918 1.00 0.00 H new ATOM 225 N PRO A 17 1.714 -4.040 -4.067 1.00 0.00 N ATOM 226 CA PRO A 17 0.622 -3.290 -3.513 1.00 0.00 C ATOM 227 C PRO A 17 -0.426 -2.897 -4.555 1.00 0.00 C ATOM 228 O PRO A 17 -0.128 -2.801 -5.743 1.00 0.00 O ATOM 229 CB PRO A 17 1.221 -2.127 -2.722 1.00 0.00 C ATOM 230 CG PRO A 17 2.720 -2.195 -2.928 1.00 0.00 C ATOM 231 CD PRO A 17 2.897 -3.617 -3.367 1.00 0.00 C ATOM 0 HA PRO A 17 0.040 -3.907 -2.828 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.824 -1.174 -3.072 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.971 -2.207 -1.664 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.063 -1.487 -3.683 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.270 -1.977 -2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.770 -3.706 -4.014 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.074 -4.259 -2.504 1.00 0.00 H new ATOM 236 N ASP A 18 -1.654 -2.682 -4.087 1.00 0.00 N ATOM 237 CA ASP A 18 -2.754 -2.118 -4.852 1.00 0.00 C ATOM 238 C ASP A 18 -2.557 -0.605 -4.821 1.00 0.00 C ATOM 239 O ASP A 18 -2.363 0.029 -5.854 1.00 0.00 O ATOM 240 CB ASP A 18 -4.082 -2.547 -4.197 1.00 0.00 C ATOM 241 CG ASP A 18 -5.338 -2.231 -5.000 1.00 0.00 C ATOM 242 OD1 ASP A 18 -5.348 -2.539 -6.208 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.303 -1.721 -4.380 1.00 0.00 O ATOM 0 H ASP A 18 -1.916 -2.906 -3.127 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.780 -2.464 -5.885 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.048 -3.621 -4.016 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.161 -2.062 -3.224 1.00 0.00 H new ATOM 247 N ARG A 19 -2.594 -0.021 -3.615 1.00 0.00 N ATOM 248 CA ARG A 19 -2.458 1.407 -3.417 1.00 0.00 C ATOM 249 C ARG A 19 -2.141 1.674 -1.951 1.00 0.00 C ATOM 250 O ARG A 19 -2.593 0.940 -1.077 1.00 0.00 O ATOM 251 CB ARG A 19 -3.770 2.135 -3.765 1.00 0.00 C ATOM 252 CG ARG A 19 -5.008 1.254 -3.708 1.00 0.00 C ATOM 253 CD ARG A 19 -6.311 1.844 -4.262 1.00 0.00 C ATOM 254 NE ARG A 19 -7.269 0.742 -4.278 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.199 0.476 -3.360 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.899 1.457 -2.780 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.376 -0.805 -3.033 1.00 0.00 N ATOM 0 H ARG A 19 -2.721 -0.543 -2.748 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.661 1.772 -4.065 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.901 2.971 -3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.684 2.556 -4.767 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.794 0.335 -4.253 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.178 0.976 -2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.667 2.663 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.163 2.249 -5.263 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.222 0.108 -5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.726 2.429 -3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.606 1.234 -2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.812 -1.528 -3.480 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.075 -1.062 -2.336 1.00 0.00 H new ATOM 268 N CYS A 20 -1.495 2.807 -1.683 1.00 0.00 N ATOM 269 CA CYS A 20 -1.771 3.525 -0.450 1.00 0.00 C ATOM 270 C CYS A 20 -3.029 4.342 -0.726 1.00 0.00 C ATOM 271 O CYS A 20 -3.016 5.192 -1.616 1.00 0.00 O ATOM 272 CB CYS A 20 -0.608 4.433 -0.065 1.00 0.00 C ATOM 273 SG CYS A 20 -0.915 5.312 1.485 1.00 0.00 S ATOM 0 H CYS A 20 -0.795 3.236 -2.288 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.909 2.839 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.300 3.838 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.433 5.155 -0.862 1.00 0.00 H new ATOM 277 N SER A 21 -4.150 4.025 -0.081 1.00 0.00 N ATOM 278 CA SER A 21 -5.422 4.662 -0.361 1.00 0.00 C ATOM 279 C SER A 21 -6.310 4.548 0.872 1.00 0.00 C ATOM 280 O SER A 21 -6.253 3.539 1.565 1.00 0.00 O ATOM 281 CB SER A 21 -6.040 4.025 -1.615 1.00 0.00 C ATOM 282 OG SER A 21 -5.554 4.735 -2.737 1.00 0.00 O ATOM 0 H SER A 21 -4.195 3.316 0.651 1.00 0.00 H new ATOM 0 HA SER A 21 -5.299 5.724 -0.574 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.770 2.971 -1.682 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.128 4.073 -1.573 1.00 0.00 H new ATOM 0 HG SER A 21 -4.667 5.098 -2.535 1.00 0.00 H new ATOM 287 N TYR A 22 -7.081 5.596 1.183 1.00 0.00 N ATOM 288 CA TYR A 22 -7.855 5.696 2.422 1.00 0.00 C ATOM 289 C TYR A 22 -6.991 5.333 3.640 1.00 0.00 C ATOM 290 O TYR A 22 -7.388 4.536 4.487 1.00 0.00 O ATOM 291 CB TYR A 22 -9.132 4.847 2.324 1.00 0.00 C ATOM 292 CG TYR A 22 -10.073 5.269 1.210 1.00 0.00 C ATOM 293 CD1 TYR A 22 -10.869 6.419 1.366 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.158 4.518 0.023 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.744 6.814 0.340 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.032 4.917 -1.005 1.00 0.00 C ATOM 297 CZ TYR A 22 -11.828 6.063 -0.842 1.00 0.00 C ATOM 298 OH TYR A 22 -12.686 6.451 -1.828 1.00 0.00 O ATOM 0 H TYR A 22 -7.185 6.407 0.573 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.168 6.730 2.564 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.852 3.805 2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.664 4.899 3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.807 6.999 2.275 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.551 3.633 -0.099 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.353 7.698 0.462 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.091 4.343 -1.918 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.624 5.826 -2.580 1.00 0.00 H new ATOM 307 N GLY A 23 -5.777 5.893 3.695 1.00 0.00 N ATOM 308 CA GLY A 23 -4.812 5.669 4.769 1.00 0.00 C ATOM 309 C GLY A 23 -4.436 4.195 4.982 1.00 0.00 C ATOM 310 O GLY A 23 -3.843 3.853 6.008 1.00 0.00 O ATOM 0 H GLY A 23 -5.434 6.529 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.906 6.235 4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.221 6.066 5.698 1.00 0.00 H new ATOM 314 N THR A 24 -4.771 3.337 4.019 1.00 0.00 N ATOM 315 CA THR A 24 -4.619 1.898 4.073 1.00 0.00 C ATOM 316 C THR A 24 -3.648 1.512 2.964 1.00 0.00 C ATOM 317 O THR A 24 -3.833 1.936 1.821 1.00 0.00 O ATOM 318 CB THR A 24 -5.998 1.247 3.876 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.916 1.781 4.810 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.955 -0.271 4.059 1.00 0.00 C ATOM 0 H THR A 24 -5.176 3.652 3.137 1.00 0.00 H new ATOM 0 HA THR A 24 -4.228 1.558 5.032 1.00 0.00 H new ATOM 0 HB THR A 24 -6.309 1.463 2.854 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.118 2.711 4.575 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.953 -0.684 3.910 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.270 -0.706 3.331 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.612 -0.506 5.066 1.00 0.00 H new ATOM 328 N CYS A 25 -2.612 0.730 3.280 1.00 0.00 N ATOM 329 CA CYS A 25 -1.739 0.177 2.254 1.00 0.00 C ATOM 330 C CYS A 25 -2.406 -1.112 1.758 1.00 0.00 C ATOM 331 O CYS A 25 -2.235 -2.207 2.288 1.00 0.00 O ATOM 332 CB CYS A 25 -0.268 0.135 2.710 1.00 0.00 C ATOM 333 SG CYS A 25 0.600 -1.429 2.815 1.00 0.00 S ATOM 0 H CYS A 25 -2.362 0.470 4.234 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.636 0.811 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.298 0.774 2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.222 0.597 3.696 1.00 0.00 H new ATOM 337 N TYR A 26 -3.287 -0.934 0.776 1.00 0.00 N ATOM 338 CA TYR A 26 -3.999 -2.005 0.106 1.00 0.00 C ATOM 339 C TYR A 26 -2.985 -2.805 -0.701 1.00 0.00 C ATOM 340 O TYR A 26 -2.203 -2.191 -1.427 1.00 0.00 O ATOM 341 CB TYR A 26 -5.027 -1.379 -0.842 1.00 0.00 C ATOM 342 CG TYR A 26 -6.245 -0.793 -0.168 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.366 -1.612 0.064 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.367 0.600 -0.047 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.638 -1.035 0.219 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.641 1.172 0.069 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.781 0.359 0.147 1.00 0.00 C ATOM 348 OH TYR A 26 -9.970 0.879 -0.279 1.00 0.00 O ATOM 0 H TYR A 26 -3.528 -0.010 0.418 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.505 -2.653 0.821 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.537 -0.594 -1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.354 -2.139 -1.552 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.249 -2.684 0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.487 1.226 -0.043 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.501 -1.661 0.393 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.746 2.247 0.099 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.274 1.562 0.354 1.00 0.00 H new ATOM 357 N CYS A 27 -3.006 -4.143 -0.608 1.00 0.00 N ATOM 358 CA CYS A 27 -2.142 -5.008 -1.404 1.00 0.00 C ATOM 359 C CYS A 27 -2.941 -5.762 -2.457 1.00 0.00 C ATOM 360 O CYS A 27 -4.078 -6.149 -2.199 1.00 0.00 O ATOM 361 CB CYS A 27 -1.231 -5.899 -0.554 1.00 0.00 C ATOM 362 SG CYS A 27 -0.297 -4.973 0.684 1.00 0.00 S ATOM 0 H CYS A 27 -3.626 -4.650 0.024 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.448 -4.365 -1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.835 -6.656 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.535 -6.426 -1.207 1.00 0.00 H new ATOM 366 N LYS A 28 -2.380 -5.908 -3.666 1.00 0.00 N ATOM 367 CA LYS A 28 -3.145 -6.395 -4.806 1.00 0.00 C ATOM 368 C LYS A 28 -3.401 -7.892 -4.666 1.00 0.00 C ATOM 369 O LYS A 28 -4.483 -8.374 -4.996 1.00 0.00 O ATOM 370 CB LYS A 28 -2.435 -6.056 -6.131 1.00 0.00 C ATOM 371 CG LYS A 28 -3.338 -5.286 -7.102 1.00 0.00 C ATOM 372 CD LYS A 28 -4.587 -6.068 -7.533 1.00 0.00 C ATOM 373 CE LYS A 28 -5.425 -5.185 -8.467 1.00 0.00 C ATOM 374 NZ LYS A 28 -6.788 -5.720 -8.658 1.00 0.00 N ATOM 0 H LYS A 28 -1.404 -5.695 -3.872 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.111 -5.890 -4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.545 -5.463 -5.921 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.100 -6.978 -6.606 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.648 -4.352 -6.633 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.762 -5.021 -7.988 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.299 -6.988 -8.041 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.172 -6.356 -6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.485 -4.177 -8.056 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.928 -5.106 -9.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.321 -5.094 -9.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.732 -6.671 -9.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.272 -5.772 -7.739 1.00 0.00 H new ATOM 384 N THR A 29 -2.389 -8.618 -4.189 1.00 0.00 N ATOM 385 CA THR A 29 -2.485 -10.011 -3.791 1.00 0.00 C ATOM 386 C THR A 29 -1.939 -10.110 -2.358 1.00 0.00 C ATOM 387 O THR A 29 -2.261 -9.262 -1.526 1.00 0.00 O ATOM 388 CB THR A 29 -1.755 -10.888 -4.824 1.00 0.00 C ATOM 389 OG1 THR A 29 -0.393 -10.513 -4.901 1.00 0.00 O ATOM 390 CG2 THR A 29 -2.382 -10.748 -6.215 1.00 0.00 C ATOM 0 H THR A 29 -1.452 -8.234 -4.068 1.00 0.00 H new ATOM 0 HA THR A 29 -3.509 -10.383 -3.776 1.00 0.00 H new ATOM 0 HB THR A 29 -1.844 -11.924 -4.498 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.065 -11.077 -5.559 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.844 -11.380 -6.922 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.427 -11.056 -6.176 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.322 -9.709 -6.538 1.00 0.00 H new ATOM 398 N THR A 30 -1.108 -11.109 -2.057 1.00 0.00 N ATOM 399 CA THR A 30 -0.602 -11.403 -0.725 1.00 0.00 C ATOM 400 C THR A 30 0.452 -10.374 -0.291 1.00 0.00 C ATOM 401 O THR A 30 1.630 -10.689 -0.145 1.00 0.00 O ATOM 402 CB THR A 30 -0.057 -12.843 -0.737 1.00 0.00 C ATOM 403 OG1 THR A 30 -0.872 -13.638 -1.579 1.00 0.00 O ATOM 404 CG2 THR A 30 -0.046 -13.446 0.671 1.00 0.00 C ATOM 0 H THR A 30 -0.759 -11.757 -2.764 1.00 0.00 H new ATOM 0 HA THR A 30 -1.400 -11.330 0.014 1.00 0.00 H new ATOM 0 HB THR A 30 0.968 -12.821 -1.106 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.530 -14.556 -1.593 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.344 -14.463 0.628 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.587 -12.842 1.321 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.061 -13.463 1.067 1.00 0.00 H new HETATM 412 N NH2 A 31 0.038 -9.128 -0.079 1.00 0.00 N TER 415 NH2 A 31