USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 Single : A 5 TYR OH : rot 84:sc= 0.134 USER MOD Single : A 7 THR OG1 : rot 180:sc= -2.12 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 142:sc= -0.957 (180deg=-1.24) USER MOD Single : A 24 ASN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.102 K(o=-0.1,f=-0.96) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.731 2.306 7.679 1.00 0.00 N ATOM 14 CA VAL A 2 -10.769 1.223 7.857 1.00 0.00 C ATOM 15 C VAL A 2 -9.688 1.270 6.785 1.00 0.00 C ATOM 16 O VAL A 2 -9.803 1.998 5.800 1.00 0.00 O ATOM 17 CB VAL A 2 -11.446 -0.166 7.822 1.00 0.00 C ATOM 18 CG1 VAL A 2 -10.786 -1.106 8.820 1.00 0.00 C ATOM 19 CG2 VAL A 2 -12.941 -0.056 8.096 1.00 0.00 C ATOM 0 HA VAL A 2 -10.320 1.369 8.840 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.319 -0.578 6.821 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.275 -2.079 8.782 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.731 -1.220 8.570 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.878 -0.693 9.825 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.391 -1.048 8.065 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.099 0.383 9.081 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.404 0.576 7.338 1.00 0.00 H new ATOM 29 N CYS A 3 -8.638 0.486 6.990 1.00 0.00 N ATOM 30 CA CYS A 3 -7.525 0.426 6.049 1.00 0.00 C ATOM 31 C CYS A 3 -8.008 0.038 4.654 1.00 0.00 C ATOM 32 O CYS A 3 -8.659 -0.992 4.476 1.00 0.00 O ATOM 33 CB CYS A 3 -6.476 -0.575 6.541 1.00 0.00 C ATOM 34 SG CYS A 3 -5.129 -0.903 5.356 1.00 0.00 S ATOM 0 H CYS A 3 -8.533 -0.120 7.803 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.074 1.417 5.989 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.043 -0.202 7.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.973 -1.516 6.777 1.00 0.00 H new ATOM 39 N VAL A 4 -7.679 0.866 3.669 1.00 0.00 N ATOM 40 CA VAL A 4 -8.072 0.607 2.289 1.00 0.00 C ATOM 41 C VAL A 4 -6.876 0.147 1.462 1.00 0.00 C ATOM 42 O VAL A 4 -5.847 0.821 1.412 1.00 0.00 O ATOM 43 CB VAL A 4 -8.691 1.855 1.632 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.337 1.492 0.304 1.00 0.00 C ATOM 45 CG2 VAL A 4 -9.701 2.506 2.564 1.00 0.00 C ATOM 0 H VAL A 4 -7.141 1.723 3.801 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.822 -0.183 2.315 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.895 2.574 1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.769 2.385 -0.147 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.584 1.076 -0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.121 0.754 0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.127 3.386 2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.496 1.796 2.792 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.205 2.803 3.488 1.00 0.00 H new ATOM 55 N TYR A 5 -7.017 -1.007 0.822 1.00 0.00 N ATOM 56 CA TYR A 5 -5.948 -1.567 0.003 1.00 0.00 C ATOM 57 C TYR A 5 -5.570 -0.634 -1.144 1.00 0.00 C ATOM 58 O TYR A 5 -4.390 -0.432 -1.428 1.00 0.00 O ATOM 59 CB TYR A 5 -6.370 -2.922 -0.554 1.00 0.00 C ATOM 60 CG TYR A 5 -5.213 -3.780 -1.014 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.738 -3.697 -2.316 1.00 0.00 C ATOM 62 CD2 TYR A 5 -4.598 -4.673 -0.146 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.681 -4.479 -2.741 1.00 0.00 C ATOM 64 CE2 TYR A 5 -3.540 -5.459 -0.563 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.086 -5.358 -1.861 1.00 0.00 C ATOM 66 OH TYR A 5 -2.034 -6.140 -2.281 1.00 0.00 O ATOM 0 H TYR A 5 -7.863 -1.575 0.854 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.073 -1.689 0.641 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.928 -3.461 0.211 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.049 -2.764 -1.392 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.202 -3.010 -3.008 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.952 -4.755 0.871 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.323 -4.402 -3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.072 -6.148 0.124 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.200 -5.629 -2.217 1.00 0.00 H new ATOM 76 N ARG A 6 -6.577 -0.081 -1.810 1.00 0.00 N ATOM 77 CA ARG A 6 -6.349 0.813 -2.936 1.00 0.00 C ATOM 78 C ARG A 6 -5.835 2.180 -2.488 1.00 0.00 C ATOM 79 O ARG A 6 -4.950 2.755 -3.122 1.00 0.00 O ATOM 80 CB ARG A 6 -7.634 0.982 -3.741 1.00 0.00 C ATOM 81 CG ARG A 6 -7.403 1.119 -5.237 1.00 0.00 C ATOM 82 CD ARG A 6 -8.662 0.801 -6.029 1.00 0.00 C ATOM 83 NE ARG A 6 -9.345 2.012 -6.478 1.00 0.00 N ATOM 84 CZ ARG A 6 -10.244 2.035 -7.460 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.569 0.918 -8.098 1.00 0.00 N ATOM 86 NH2 ARG A 6 -10.819 3.179 -7.804 1.00 0.00 N ATOM 0 H ARG A 6 -7.560 -0.237 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.581 0.359 -3.562 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.282 0.124 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.164 1.864 -3.382 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.076 2.134 -5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.600 0.449 -5.545 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.402 0.189 -6.893 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.339 0.210 -5.412 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.120 2.891 -6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.130 0.035 -7.837 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.258 0.942 -8.849 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.573 4.040 -7.317 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.508 3.198 -8.556 1.00 0.00 H new ATOM 100 N THR A 7 -6.388 2.697 -1.395 1.00 0.00 N ATOM 101 CA THR A 7 -5.975 3.995 -0.880 1.00 0.00 C ATOM 102 C THR A 7 -4.585 3.902 -0.277 1.00 0.00 C ATOM 103 O THR A 7 -3.767 4.810 -0.422 1.00 0.00 O ATOM 104 CB THR A 7 -6.968 4.498 0.169 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.287 4.092 -0.154 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.975 6.004 0.313 1.00 0.00 C ATOM 0 H THR A 7 -7.120 2.238 -0.852 1.00 0.00 H new ATOM 0 HA THR A 7 -5.956 4.703 -1.708 1.00 0.00 H new ATOM 0 HB THR A 7 -6.639 4.060 1.111 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.907 4.422 0.529 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.701 6.293 1.073 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.983 6.346 0.610 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.246 6.459 -0.640 1.00 0.00 H new ATOM 114 N CYS A 8 -4.324 2.788 0.390 1.00 0.00 N ATOM 115 CA CYS A 8 -3.027 2.558 1.011 1.00 0.00 C ATOM 116 C CYS A 8 -1.967 2.309 -0.057 1.00 0.00 C ATOM 117 O CYS A 8 -0.860 2.846 0.009 1.00 0.00 O ATOM 118 CB CYS A 8 -3.099 1.367 1.969 1.00 0.00 C ATOM 119 SG CYS A 8 -1.729 1.286 3.168 1.00 0.00 S ATOM 0 H CYS A 8 -4.993 2.028 0.516 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.752 3.447 1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.042 1.411 2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.111 0.446 1.386 1.00 0.00 H new ATOM 124 N ASP A 9 -2.322 1.494 -1.046 1.00 0.00 N ATOM 125 CA ASP A 9 -1.414 1.171 -2.137 1.00 0.00 C ATOM 126 C ASP A 9 -1.055 2.418 -2.937 1.00 0.00 C ATOM 127 O ASP A 9 0.100 2.611 -3.314 1.00 0.00 O ATOM 128 CB ASP A 9 -2.042 0.124 -3.059 1.00 0.00 C ATOM 129 CG ASP A 9 -1.040 -0.463 -4.034 1.00 0.00 C ATOM 130 OD1 ASP A 9 -0.379 -1.461 -3.678 1.00 0.00 O ATOM 131 OD2 ASP A 9 -0.918 0.075 -5.155 1.00 0.00 O ATOM 0 H ASP A 9 -3.235 1.045 -1.112 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.500 0.764 -1.704 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.470 -0.677 -2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.862 0.578 -3.615 1.00 0.00 H new ATOM 136 N LYS A 10 -2.051 3.259 -3.203 1.00 0.00 N ATOM 137 CA LYS A 10 -1.827 4.480 -3.967 1.00 0.00 C ATOM 138 C LYS A 10 -1.005 5.491 -3.176 1.00 0.00 C ATOM 139 O LYS A 10 -0.027 6.041 -3.683 1.00 0.00 O ATOM 140 CB LYS A 10 -3.158 5.098 -4.392 1.00 0.00 C ATOM 141 CG LYS A 10 -3.357 5.137 -5.899 1.00 0.00 C ATOM 142 CD LYS A 10 -4.814 4.920 -6.275 1.00 0.00 C ATOM 143 CE LYS A 10 -5.587 6.228 -6.289 1.00 0.00 C ATOM 144 NZ LYS A 10 -6.173 6.542 -4.956 1.00 0.00 N ATOM 0 H LYS A 10 -3.015 3.118 -2.902 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.261 4.212 -4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.973 4.532 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.220 6.113 -3.999 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.019 6.098 -6.287 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.741 4.370 -6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.871 4.452 -7.258 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.275 4.232 -5.567 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.924 7.038 -6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.383 6.171 -7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.692 7.442 -5.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.825 5.782 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.412 6.622 -4.252 1.00 0.00 H new ATOM 158 N ASP A 11 -1.401 5.733 -1.931 1.00 0.00 N ATOM 159 CA ASP A 11 -0.694 6.676 -1.080 1.00 0.00 C ATOM 160 C ASP A 11 0.774 6.292 -0.957 1.00 0.00 C ATOM 161 O ASP A 11 1.661 7.143 -1.030 1.00 0.00 O ATOM 162 CB ASP A 11 -1.336 6.710 0.302 1.00 0.00 C ATOM 163 CG ASP A 11 -1.448 8.117 0.857 1.00 0.00 C ATOM 164 OD1 ASP A 11 -2.482 8.772 0.607 1.00 0.00 O ATOM 165 OD2 ASP A 11 -0.503 8.563 1.540 1.00 0.00 O ATOM 0 H ASP A 11 -2.207 5.289 -1.491 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.758 7.665 -1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.329 6.264 0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.749 6.099 0.987 1.00 0.00 H new ATOM 170 N CYS A 12 1.018 5.003 -0.759 1.00 0.00 N ATOM 171 CA CYS A 12 2.377 4.497 -0.614 1.00 0.00 C ATOM 172 C CYS A 12 3.112 4.445 -1.952 1.00 0.00 C ATOM 173 O CYS A 12 4.248 4.911 -2.058 1.00 0.00 O ATOM 174 CB CYS A 12 2.362 3.108 0.022 1.00 0.00 C ATOM 175 SG CYS A 12 3.965 2.601 0.723 1.00 0.00 S ATOM 0 H CYS A 12 0.293 4.289 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 12 2.913 5.189 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.609 3.088 0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.058 2.379 -0.729 1.00 0.00 H new ATOM 180 N LYS A 13 2.475 3.870 -2.972 1.00 0.00 N ATOM 181 CA LYS A 13 3.104 3.761 -4.284 1.00 0.00 C ATOM 182 C LYS A 13 3.464 5.136 -4.839 1.00 0.00 C ATOM 183 O LYS A 13 4.404 5.271 -5.622 1.00 0.00 O ATOM 184 CB LYS A 13 2.194 3.008 -5.262 1.00 0.00 C ATOM 185 CG LYS A 13 1.076 3.854 -5.848 1.00 0.00 C ATOM 186 CD LYS A 13 0.009 2.989 -6.498 1.00 0.00 C ATOM 187 CE LYS A 13 0.503 2.379 -7.801 1.00 0.00 C ATOM 188 NZ LYS A 13 0.128 3.209 -8.979 1.00 0.00 N ATOM 0 H LYS A 13 1.535 3.477 -2.915 1.00 0.00 H new ATOM 0 HA LYS A 13 4.027 3.194 -4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.802 2.614 -6.077 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.756 2.152 -4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.626 4.460 -5.062 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.487 4.543 -6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.285 2.195 -5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.880 3.589 -6.690 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.587 2.271 -7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.086 1.378 -7.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.483 2.760 -9.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.907 3.292 -9.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.547 4.156 -8.884 1.00 0.00 H new ATOM 202 N ARG A 14 2.715 6.153 -4.428 1.00 0.00 N ATOM 203 CA ARG A 14 2.966 7.513 -4.888 1.00 0.00 C ATOM 204 C ARG A 14 4.210 8.096 -4.222 1.00 0.00 C ATOM 205 O ARG A 14 4.830 9.020 -4.748 1.00 0.00 O ATOM 206 CB ARG A 14 1.754 8.405 -4.607 1.00 0.00 C ATOM 207 CG ARG A 14 0.888 8.659 -5.831 1.00 0.00 C ATOM 208 CD ARG A 14 0.332 10.074 -5.839 1.00 0.00 C ATOM 209 NE ARG A 14 0.559 10.744 -7.118 1.00 0.00 N ATOM 210 CZ ARG A 14 0.039 11.927 -7.437 1.00 0.00 C ATOM 211 NH1 ARG A 14 -0.736 12.573 -6.575 1.00 0.00 N ATOM 212 NH2 ARG A 14 0.296 12.466 -8.621 1.00 0.00 N ATOM 0 H ARG A 14 1.932 6.062 -3.780 1.00 0.00 H new ATOM 0 HA ARG A 14 3.138 7.477 -5.964 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.145 7.942 -3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.100 9.360 -4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.476 8.493 -6.734 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.065 7.944 -5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.737 10.045 -5.630 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.797 10.651 -5.040 1.00 0.00 H new ATOM 0 HE ARG A 14 1.150 10.278 -7.806 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.936 12.163 -5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.132 13.479 -6.825 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.892 11.974 -9.287 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.102 13.373 -8.866 1.00 0.00 H new ATOM 226 N ARG A 15 4.572 7.551 -3.064 1.00 0.00 N ATOM 227 CA ARG A 15 5.743 8.022 -2.336 1.00 0.00 C ATOM 228 C ARG A 15 7.022 7.482 -2.966 1.00 0.00 C ATOM 229 O ARG A 15 8.062 8.142 -2.951 1.00 0.00 O ATOM 230 CB ARG A 15 5.663 7.600 -0.867 1.00 0.00 C ATOM 231 CG ARG A 15 6.148 8.669 0.099 1.00 0.00 C ATOM 232 CD ARG A 15 5.219 8.804 1.296 1.00 0.00 C ATOM 233 NE ARG A 15 5.252 10.149 1.867 1.00 0.00 N ATOM 234 CZ ARG A 15 4.710 10.470 3.039 1.00 0.00 C ATOM 235 NH1 ARG A 15 4.093 9.548 3.768 1.00 0.00 N ATOM 236 NH2 ARG A 15 4.785 11.716 3.485 1.00 0.00 N ATOM 0 H ARG A 15 4.072 6.785 -2.612 1.00 0.00 H new ATOM 0 HA ARG A 15 5.762 9.111 -2.390 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.631 7.345 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.256 6.697 -0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.152 8.421 0.443 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.216 9.625 -0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.200 8.564 0.993 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.503 8.079 2.059 1.00 0.00 H new ATOM 0 HE ARG A 15 5.718 10.885 1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.032 8.587 3.430 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.679 9.800 4.666 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.258 12.429 2.930 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.369 11.962 4.383 1.00 0.00 H new ATOM 250 N GLY A 16 6.937 6.277 -3.518 1.00 0.00 N ATOM 251 CA GLY A 16 8.084 5.664 -4.144 1.00 0.00 C ATOM 252 C GLY A 16 8.188 4.183 -3.837 1.00 0.00 C ATOM 253 O GLY A 16 9.269 3.682 -3.526 1.00 0.00 O ATOM 0 H GLY A 16 6.087 5.714 -3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.024 5.805 -5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.990 6.167 -3.807 1.00 0.00 H new ATOM 257 N TYR A 17 7.062 3.481 -3.921 1.00 0.00 N ATOM 258 CA TYR A 17 7.036 2.048 -3.646 1.00 0.00 C ATOM 259 C TYR A 17 6.624 1.259 -4.884 1.00 0.00 C ATOM 260 O TYR A 17 6.077 1.817 -5.835 1.00 0.00 O ATOM 261 CB TYR A 17 6.081 1.745 -2.490 1.00 0.00 C ATOM 262 CG TYR A 17 6.576 2.243 -1.150 1.00 0.00 C ATOM 263 CD1 TYR A 17 6.662 3.603 -0.880 1.00 0.00 C ATOM 264 CD2 TYR A 17 6.959 1.351 -0.155 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.116 4.061 0.342 1.00 0.00 C ATOM 266 CE2 TYR A 17 7.413 1.802 1.070 1.00 0.00 C ATOM 267 CZ TYR A 17 7.490 3.157 1.314 1.00 0.00 C ATOM 268 OH TYR A 17 7.942 3.609 2.533 1.00 0.00 O ATOM 0 H TYR A 17 6.158 3.879 -4.176 1.00 0.00 H new ATOM 0 HA TYR A 17 8.044 1.742 -3.365 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.112 2.198 -2.701 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.923 0.668 -2.432 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.369 4.314 -1.638 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.901 0.289 -0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.178 5.122 0.535 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.706 1.096 1.833 1.00 0.00 H new ATOM 0 HH TYR A 17 8.163 2.844 3.104 1.00 0.00 H new ATOM 278 N ARG A 18 6.894 -0.042 -4.865 1.00 0.00 N ATOM 279 CA ARG A 18 6.554 -0.912 -5.985 1.00 0.00 C ATOM 280 C ARG A 18 5.189 -1.560 -5.780 1.00 0.00 C ATOM 281 O ARG A 18 4.326 -1.504 -6.657 1.00 0.00 O ATOM 282 CB ARG A 18 7.624 -1.992 -6.160 1.00 0.00 C ATOM 283 CG ARG A 18 8.637 -1.675 -7.248 1.00 0.00 C ATOM 284 CD ARG A 18 8.071 -1.945 -8.633 1.00 0.00 C ATOM 285 NE ARG A 18 9.073 -2.511 -9.533 1.00 0.00 N ATOM 286 CZ ARG A 18 8.941 -2.554 -10.857 1.00 0.00 C ATOM 287 NH1 ARG A 18 7.853 -2.064 -11.438 1.00 0.00 N ATOM 288 NH2 ARG A 18 9.900 -3.087 -11.602 1.00 0.00 N ATOM 0 H ARG A 18 7.348 -0.518 -4.085 1.00 0.00 H new ATOM 0 HA ARG A 18 6.511 -0.301 -6.887 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.149 -2.128 -5.215 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.137 -2.939 -6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.937 -0.630 -7.174 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.534 -2.275 -7.097 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.227 -2.631 -8.553 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.688 -1.016 -9.055 1.00 0.00 H new ATOM 0 HE ARG A 18 9.924 -2.896 -9.123 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.113 -1.652 -10.870 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.757 -2.099 -12.453 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.739 -3.464 -11.161 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.799 -3.120 -12.616 1.00 0.00 H new ATOM 302 N SER A 19 4.999 -2.177 -4.618 1.00 0.00 N ATOM 303 CA SER A 19 3.737 -2.837 -4.303 1.00 0.00 C ATOM 304 C SER A 19 3.323 -2.571 -2.859 1.00 0.00 C ATOM 305 O SER A 19 4.119 -2.093 -2.052 1.00 0.00 O ATOM 306 CB SER A 19 3.854 -4.344 -4.541 1.00 0.00 C ATOM 307 OG SER A 19 4.279 -4.620 -5.865 1.00 0.00 O ATOM 0 H SER A 19 5.701 -2.234 -3.880 1.00 0.00 H new ATOM 0 HA SER A 19 2.970 -2.428 -4.961 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.561 -4.773 -3.832 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.891 -4.820 -4.358 1.00 0.00 H new ATOM 0 HG SER A 19 4.347 -5.589 -5.991 1.00 0.00 H new ATOM 313 N GLY A 20 2.071 -2.887 -2.541 1.00 0.00 N ATOM 314 CA GLY A 20 1.571 -2.678 -1.195 1.00 0.00 C ATOM 315 C GLY A 20 0.617 -3.770 -0.754 1.00 0.00 C ATOM 316 O GLY A 20 0.057 -4.487 -1.584 1.00 0.00 O ATOM 0 H GLY A 20 1.394 -3.284 -3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.411 -2.632 -0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.064 -1.715 -1.145 1.00 0.00 H new ATOM 320 N LYS A 21 0.432 -3.897 0.556 1.00 0.00 N ATOM 321 CA LYS A 21 -0.460 -4.911 1.105 1.00 0.00 C ATOM 322 C LYS A 21 -0.993 -4.487 2.470 1.00 0.00 C ATOM 323 O LYS A 21 -0.224 -4.258 3.404 1.00 0.00 O ATOM 324 CB LYS A 21 0.268 -6.251 1.224 1.00 0.00 C ATOM 325 CG LYS A 21 0.174 -7.108 -0.028 1.00 0.00 C ATOM 326 CD LYS A 21 1.442 -7.020 -0.862 1.00 0.00 C ATOM 327 CE LYS A 21 1.219 -7.543 -2.272 1.00 0.00 C ATOM 328 NZ LYS A 21 1.967 -6.748 -3.284 1.00 0.00 N ATOM 0 H LYS A 21 0.887 -3.311 1.256 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.304 -5.022 0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.318 -6.066 1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.145 -6.806 2.066 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.006 -8.146 0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.679 -6.787 -0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.779 -5.984 -0.906 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.235 -7.593 -0.382 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.532 -8.586 -2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.154 -7.517 -2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.338 -7.383 -4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.329 -6.050 -3.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.758 -6.254 -2.823 1.00 0.00 H new ATOM 342 N CYS A 22 -2.313 -4.384 2.577 1.00 0.00 N ATOM 343 CA CYS A 22 -2.949 -3.989 3.828 1.00 0.00 C ATOM 344 C CYS A 22 -3.287 -5.213 4.675 1.00 0.00 C ATOM 345 O CYS A 22 -4.212 -5.961 4.360 1.00 0.00 O ATOM 346 CB CYS A 22 -4.218 -3.175 3.545 1.00 0.00 C ATOM 347 SG CYS A 22 -5.279 -2.897 5.004 1.00 0.00 S ATOM 0 H CYS A 22 -2.963 -4.568 1.813 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.248 -3.368 4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.930 -2.209 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.801 -3.688 2.780 1.00 0.00 H new ATOM 352 N ILE A 23 -2.536 -5.407 5.755 1.00 0.00 N ATOM 353 CA ILE A 23 -2.766 -6.536 6.648 1.00 0.00 C ATOM 354 C ILE A 23 -3.976 -6.279 7.538 1.00 0.00 C ATOM 355 O ILE A 23 -4.339 -5.130 7.795 1.00 0.00 O ATOM 356 CB ILE A 23 -1.542 -6.832 7.537 1.00 0.00 C ATOM 357 CG1 ILE A 23 -0.257 -6.814 6.705 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.708 -8.174 8.233 1.00 0.00 C ATOM 359 CD1 ILE A 23 1.003 -6.761 7.542 1.00 0.00 C ATOM 0 H ILE A 23 -1.765 -4.799 6.032 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.948 -7.404 6.014 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.469 -6.054 8.297 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.229 -7.703 6.076 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.277 -5.952 6.038 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.836 -8.370 8.857 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.603 -8.153 8.855 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.804 -8.962 7.486 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.874 -6.751 6.887 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.997 -5.858 8.152 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.046 -7.636 8.190 1.00 0.00 H new ATOM 371 N ASN A 24 -4.598 -7.359 8.002 1.00 0.00 N ATOM 372 CA ASN A 24 -5.780 -7.271 8.857 1.00 0.00 C ATOM 373 C ASN A 24 -5.634 -6.225 9.959 1.00 0.00 C ATOM 374 O ASN A 24 -6.629 -5.740 10.497 1.00 0.00 O ATOM 375 CB ASN A 24 -6.090 -8.636 9.473 1.00 0.00 C ATOM 376 CG ASN A 24 -6.604 -9.628 8.449 1.00 0.00 C ATOM 377 OD1 ASN A 24 -6.055 -10.719 8.294 1.00 0.00 O ATOM 378 ND2 ASN A 24 -7.664 -9.253 7.741 1.00 0.00 N ATOM 0 H ASN A 24 -4.301 -8.313 7.799 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.607 -6.956 8.221 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.189 -9.034 9.940 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.832 -8.515 10.262 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.054 -9.879 7.036 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.088 -8.339 7.902 1.00 0.00 H new ATOM 385 N ASN A 25 -4.401 -5.885 10.296 1.00 0.00 N ATOM 386 CA ASN A 25 -4.152 -4.900 11.343 1.00 0.00 C ATOM 387 C ASN A 25 -2.857 -4.127 11.104 1.00 0.00 C ATOM 388 O ASN A 25 -2.226 -3.664 12.054 1.00 0.00 O ATOM 389 CB ASN A 25 -4.102 -5.588 12.709 1.00 0.00 C ATOM 390 CG ASN A 25 -5.030 -4.940 13.718 1.00 0.00 C ATOM 391 OD1 ASN A 25 -5.354 -3.757 13.611 1.00 0.00 O ATOM 392 ND2 ASN A 25 -5.462 -5.714 14.707 1.00 0.00 N ATOM 0 H ASN A 25 -3.561 -6.271 9.866 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.974 -4.184 11.322 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.371 -6.638 12.594 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.081 -5.561 13.089 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.088 -5.333 15.417 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.168 -6.689 14.757 1.00 0.00 H new ATOM 399 N ALA A 26 -2.457 -3.982 9.842 1.00 0.00 N ATOM 400 CA ALA A 26 -1.230 -3.254 9.524 1.00 0.00 C ATOM 401 C ALA A 26 -0.971 -3.194 8.022 1.00 0.00 C ATOM 402 O ALA A 26 -0.868 -4.222 7.359 1.00 0.00 O ATOM 403 CB ALA A 26 -0.050 -3.901 10.230 1.00 0.00 C ATOM 0 H ALA A 26 -2.956 -4.353 9.033 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.354 -2.229 9.875 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.862 -3.355 9.990 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.213 -3.878 11.307 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.049 -4.935 9.900 1.00 0.00 H new ATOM 409 N CYS A 27 -0.847 -1.981 7.493 1.00 0.00 N ATOM 410 CA CYS A 27 -0.582 -1.795 6.071 1.00 0.00 C ATOM 411 C CYS A 27 0.915 -1.636 5.821 1.00 0.00 C ATOM 412 O CYS A 27 1.568 -0.788 6.429 1.00 0.00 O ATOM 413 CB CYS A 27 -1.336 -0.574 5.539 1.00 0.00 C ATOM 414 SG CYS A 27 -1.719 -0.656 3.759 1.00 0.00 S ATOM 0 H CYS A 27 -0.925 -1.115 8.026 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.933 -2.681 5.541 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.267 -0.464 6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.742 0.319 5.731 1.00 0.00 H new ATOM 419 N LYS A 28 1.454 -2.460 4.926 1.00 0.00 N ATOM 420 CA LYS A 28 2.875 -2.410 4.603 1.00 0.00 C ATOM 421 C LYS A 28 3.100 -2.518 3.099 1.00 0.00 C ATOM 422 O LYS A 28 2.404 -3.264 2.409 1.00 0.00 O ATOM 423 CB LYS A 28 3.622 -3.535 5.323 1.00 0.00 C ATOM 424 CG LYS A 28 4.974 -3.114 5.875 1.00 0.00 C ATOM 425 CD LYS A 28 4.916 -2.873 7.376 1.00 0.00 C ATOM 426 CE LYS A 28 6.134 -3.451 8.080 1.00 0.00 C ATOM 427 NZ LYS A 28 6.580 -2.593 9.213 1.00 0.00 N ATOM 0 H LYS A 28 0.929 -3.168 4.413 1.00 0.00 H new ATOM 0 HA LYS A 28 3.263 -1.449 4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.004 -3.904 6.142 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.764 -4.366 4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.712 -3.886 5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.306 -2.205 5.373 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.855 -1.802 7.572 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.011 -3.324 7.783 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.899 -4.449 8.451 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.949 -3.560 7.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.412 -3.022 9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.828 -1.648 8.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.811 -2.509 9.909 1.00 0.00 H new ATOM 441 N CYS A 29 4.075 -1.768 2.597 1.00 0.00 N ATOM 442 CA CYS A 29 4.393 -1.776 1.174 1.00 0.00 C ATOM 443 C CYS A 29 5.866 -2.103 0.951 1.00 0.00 C ATOM 444 O CYS A 29 6.674 -2.043 1.878 1.00 0.00 O ATOM 445 CB CYS A 29 4.051 -0.426 0.531 1.00 0.00 C ATOM 446 SG CYS A 29 3.541 0.876 1.704 1.00 0.00 S ATOM 0 H CYS A 29 4.659 -1.146 3.155 1.00 0.00 H new ATOM 0 HA CYS A 29 3.788 -2.550 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.920 -0.074 -0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.250 -0.577 -0.193 1.00 0.00 H new ATOM 451 N TYR A 30 6.207 -2.453 -0.285 1.00 0.00 N ATOM 452 CA TYR A 30 7.583 -2.795 -0.629 1.00 0.00 C ATOM 453 C TYR A 30 8.066 -1.981 -1.830 1.00 0.00 C ATOM 454 O TYR A 30 7.386 -1.912 -2.854 1.00 0.00 O ATOM 455 CB TYR A 30 7.700 -4.291 -0.936 1.00 0.00 C ATOM 456 CG TYR A 30 6.764 -5.155 -0.120 1.00 0.00 C ATOM 457 CD1 TYR A 30 5.402 -5.183 -0.391 1.00 0.00 C ATOM 458 CD2 TYR A 30 7.243 -5.940 0.921 1.00 0.00 C ATOM 459 CE1 TYR A 30 4.543 -5.968 0.353 1.00 0.00 C ATOM 460 CE2 TYR A 30 6.389 -6.729 1.669 1.00 0.00 C ATOM 461 CZ TYR A 30 5.041 -6.739 1.382 1.00 0.00 C ATOM 462 OH TYR A 30 4.189 -7.523 2.125 1.00 0.00 O ATOM 0 H TYR A 30 5.551 -2.507 -1.064 1.00 0.00 H new ATOM 0 HA TYR A 30 8.212 -2.555 0.228 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.498 -4.452 -1.995 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.726 -4.611 -0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.008 -4.581 -1.197 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.299 -5.934 1.150 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.486 -5.978 0.130 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.776 -7.335 2.475 1.00 0.00 H new ATOM 0 HH TYR A 30 4.700 -8.004 2.809 1.00 0.00 H new ATOM 472 N PRO A 31 9.251 -1.351 -1.720 1.00 0.00 N ATOM 473 CA PRO A 31 9.816 -0.545 -2.801 1.00 0.00 C ATOM 474 C PRO A 31 10.490 -1.396 -3.870 1.00 0.00 C ATOM 475 O PRO A 31 10.218 -1.241 -5.059 1.00 0.00 O ATOM 476 CB PRO A 31 10.846 0.323 -2.082 1.00 0.00 C ATOM 477 CG PRO A 31 11.288 -0.487 -0.910 1.00 0.00 C ATOM 478 CD PRO A 31 10.130 -1.377 -0.533 1.00 0.00 C ATOM 0 HA PRO A 31 9.052 0.021 -3.333 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.685 0.561 -2.735 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.410 1.270 -1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 31 12.167 -1.081 -1.160 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.567 0.158 -0.077 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.463 -2.390 -0.307 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.614 -1.006 0.353 1.00 0.00 H new ATOM 486 N TYR A 32 11.360 -2.301 -3.426 1.00 0.00 N ATOM 487 CA TYR A 32 12.087 -3.208 -4.312 1.00 0.00 C ATOM 488 C TYR A 32 12.503 -2.527 -5.623 1.00 0.00 C ATOM 489 O TYR A 32 11.642 -2.358 -6.512 1.00 0.00 O ATOM 490 CB TYR A 32 11.234 -4.461 -4.554 1.00 0.00 C ATOM 491 CG TYR A 32 10.969 -4.797 -6.008 1.00 0.00 C ATOM 492 CD1 TYR A 32 11.999 -5.207 -6.845 1.00 0.00 C ATOM 493 CD2 TYR A 32 9.689 -4.704 -6.539 1.00 0.00 C ATOM 494 CE1 TYR A 32 11.761 -5.513 -8.171 1.00 0.00 C ATOM 495 CE2 TYR A 32 9.443 -5.009 -7.864 1.00 0.00 C ATOM 496 CZ TYR A 32 10.481 -5.413 -8.676 1.00 0.00 C ATOM 497 OH TYR A 32 10.240 -5.717 -9.996 1.00 0.00 O ATOM 498 OXT TYR A 32 13.692 -2.167 -5.745 1.00 0.00 O ATOM 0 H TYR A 32 11.581 -2.426 -2.438 1.00 0.00 H new ATOM 0 HA TYR A 32 13.018 -3.503 -3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 32 11.729 -5.312 -4.086 1.00 0.00 H new ATOM 0 HB3 TYR A 32 10.277 -4.331 -4.049 1.00 0.00 H new ATOM 0 HD1 TYR A 32 13.002 -5.288 -6.453 1.00 0.00 H new ATOM 0 HD2 TYR A 32 8.873 -4.388 -5.906 1.00 0.00 H new ATOM 0 HE1 TYR A 32 12.573 -5.829 -8.809 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.442 -4.931 -8.262 1.00 0.00 H new ATOM 0 HH TYR A 32 9.287 -5.596 -10.191 1.00 0.00 H new