USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 1 MET CE :methyl -160:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 SER OG : rot -49:sc= 0.236 USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.16 K(o=-1.2,f=-0.015) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.758 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 65:sc= 1.16 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -161:sc= -0.118 (180deg=-0.572) USER MOD Single : A 25 THR OG1 : rot 76:sc= 1.25 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -0.0686 (180deg=-0.341) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.121 2.298 -0.937 1.00 3.78 N ATOM 2 CA MET A 1 -15.838 2.007 -0.258 1.00 3.25 C ATOM 3 C MET A 1 -15.035 0.981 -1.045 1.00 2.73 C ATOM 4 O MET A 1 -15.293 -0.219 -0.967 1.00 3.14 O ATOM 5 CB MET A 1 -16.094 1.479 1.157 1.00 3.63 C ATOM 6 CG MET A 1 -14.826 1.115 1.916 1.00 4.20 C ATOM 7 SD MET A 1 -15.169 0.350 3.513 1.00 4.97 S ATOM 8 CE MET A 1 -13.508 0.061 4.116 1.00 5.49 C ATOM 0 H1 MET A 1 -17.654 3.000 -0.385 1.00 3.78 H new ATOM 0 H2 MET A 1 -16.933 2.675 -1.888 1.00 3.78 H new ATOM 0 H3 MET A 1 -17.678 1.423 -1.016 1.00 3.78 H new ATOM 0 HA MET A 1 -15.267 2.934 -0.199 1.00 3.25 H new ATOM 0 HB2 MET A 1 -16.641 2.233 1.723 1.00 3.63 H new ATOM 0 HB3 MET A 1 -16.735 0.599 1.096 1.00 3.63 H new ATOM 0 HG2 MET A 1 -14.228 0.433 1.311 1.00 4.20 H new ATOM 0 HG3 MET A 1 -14.228 2.013 2.069 1.00 4.20 H new ATOM 0 HE1 MET A 1 -13.531 -0.702 4.894 1.00 5.49 H new ATOM 0 HE2 MET A 1 -12.877 -0.278 3.295 1.00 5.49 H new ATOM 0 HE3 MET A 1 -13.104 0.986 4.527 1.00 5.49 H new ATOM 20 N LYS A 2 -14.068 1.457 -1.809 1.00 2.21 N ATOM 21 CA LYS A 2 -13.193 0.577 -2.566 1.00 1.86 C ATOM 22 C LYS A 2 -11.871 0.412 -1.825 1.00 1.38 C ATOM 23 O LYS A 2 -11.194 1.395 -1.525 1.00 1.35 O ATOM 24 CB LYS A 2 -12.961 1.144 -3.974 1.00 2.27 C ATOM 25 CG LYS A 2 -12.077 0.276 -4.862 1.00 2.83 C ATOM 26 CD LYS A 2 -12.673 -1.108 -5.090 1.00 3.25 C ATOM 27 CE LYS A 2 -13.996 -1.049 -5.844 1.00 3.86 C ATOM 28 NZ LYS A 2 -14.556 -2.407 -6.071 1.00 4.28 N ATOM 0 H LYS A 2 -13.868 2.451 -1.922 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.663 -0.401 -2.667 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -13.926 1.278 -4.462 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -12.508 2.132 -3.885 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -11.933 0.770 -5.823 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -11.093 0.175 -4.405 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -11.965 -1.719 -5.650 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -12.826 -1.598 -4.129 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -14.711 -0.449 -5.280 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -13.848 -0.551 -6.802 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -15.456 -2.330 -6.586 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -13.884 -2.971 -6.630 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -14.720 -2.872 -5.155 1.00 4.28 H new ATOM 42 N PRO A 3 -11.501 -0.827 -1.482 1.00 1.16 N ATOM 43 CA PRO A 3 -10.262 -1.119 -0.791 1.00 0.81 C ATOM 44 C PRO A 3 -9.105 -1.291 -1.758 1.00 0.60 C ATOM 45 O PRO A 3 -9.183 -2.042 -2.729 1.00 0.79 O ATOM 46 CB PRO A 3 -10.554 -2.439 -0.062 1.00 0.99 C ATOM 47 CG PRO A 3 -11.927 -2.850 -0.492 1.00 1.35 C ATOM 48 CD PRO A 3 -12.243 -2.054 -1.723 1.00 1.44 C ATOM 0 HA PRO A 3 -9.966 -0.312 -0.121 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -9.819 -3.200 -0.323 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -10.506 -2.307 1.019 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -11.964 -3.919 -0.701 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -12.655 -2.653 0.295 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -11.915 -2.559 -2.632 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -13.312 -1.871 -1.828 1.00 1.44 H new ATOM 56 N TYR A 4 -8.041 -0.588 -1.473 1.00 0.41 N ATOM 57 CA TYR A 4 -6.842 -0.631 -2.287 1.00 0.44 C ATOM 58 C TYR A 4 -5.830 -1.558 -1.643 1.00 0.41 C ATOM 59 O TYR A 4 -5.224 -1.229 -0.623 1.00 0.53 O ATOM 60 CB TYR A 4 -6.267 0.775 -2.462 1.00 0.59 C ATOM 61 CG TYR A 4 -7.192 1.698 -3.222 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.262 2.318 -2.591 1.00 0.59 C ATOM 63 CD2 TYR A 4 -6.983 1.964 -4.567 1.00 0.96 C ATOM 64 CE1 TYR A 4 -9.097 3.179 -3.280 1.00 0.69 C ATOM 65 CE2 TYR A 4 -7.812 2.820 -5.263 1.00 1.06 C ATOM 66 CZ TYR A 4 -8.922 3.363 -4.623 1.00 0.86 C ATOM 67 OH TYR A 4 -9.687 4.288 -5.307 1.00 1.00 O ATOM 0 H TYR A 4 -7.975 0.035 -0.668 1.00 0.41 H new ATOM 0 HA TYR A 4 -7.088 -1.015 -3.277 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.061 1.203 -1.481 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.314 0.710 -2.988 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.446 2.125 -1.544 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -6.157 1.493 -5.079 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -9.884 3.704 -2.759 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -7.602 3.066 -6.293 1.00 1.06 H new ATOM 0 HH TYR A 4 -9.430 4.289 -6.253 1.00 1.00 H new ATOM 77 N GLN A 5 -5.681 -2.731 -2.225 1.00 0.35 N ATOM 78 CA GLN A 5 -4.854 -3.770 -1.644 1.00 0.35 C ATOM 79 C GLN A 5 -3.385 -3.581 -1.992 1.00 0.33 C ATOM 80 O GLN A 5 -3.041 -3.019 -3.030 1.00 0.47 O ATOM 81 CB GLN A 5 -5.325 -5.145 -2.114 1.00 0.46 C ATOM 82 CG GLN A 5 -6.744 -5.474 -1.685 1.00 1.38 C ATOM 83 CD GLN A 5 -7.183 -6.864 -2.095 1.00 1.75 C ATOM 84 OE1 GLN A 5 -8.363 -7.105 -2.341 1.00 2.31 O ATOM 85 NE2 GLN A 5 -6.240 -7.792 -2.170 1.00 2.27 N ATOM 0 H GLN A 5 -6.125 -2.990 -3.106 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.954 -3.702 -0.561 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -5.262 -5.191 -3.201 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -4.649 -5.906 -1.723 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.820 -5.380 -0.602 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -7.426 -4.742 -2.117 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -5.271 -7.553 -1.958 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.483 -8.745 -2.440 1.00 2.27 H new ATOM 94 N CYS A 6 -2.527 -4.044 -1.101 1.00 0.26 N ATOM 95 CA CYS A 6 -1.102 -4.038 -1.333 1.00 0.31 C ATOM 96 C CYS A 6 -0.670 -5.422 -1.781 1.00 0.35 C ATOM 97 O CYS A 6 -0.698 -6.357 -0.989 1.00 0.35 O ATOM 98 CB CYS A 6 -0.387 -3.661 -0.043 1.00 0.29 C ATOM 99 SG CYS A 6 1.415 -3.611 -0.145 1.00 0.45 S ATOM 0 H CYS A 6 -2.802 -4.433 -0.199 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.850 -3.313 -2.106 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.743 -2.682 0.278 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.671 -4.373 0.732 1.00 0.29 H new ATOM 104 N ASP A 7 -0.262 -5.551 -3.034 1.00 0.49 N ATOM 105 CA ASP A 7 0.091 -6.856 -3.599 1.00 0.62 C ATOM 106 C ASP A 7 1.344 -7.460 -2.958 1.00 0.58 C ATOM 107 O ASP A 7 1.777 -8.547 -3.339 1.00 0.75 O ATOM 108 CB ASP A 7 0.260 -6.770 -5.118 1.00 0.84 C ATOM 109 CG ASP A 7 -1.073 -6.726 -5.843 1.00 1.60 C ATOM 110 OD1 ASP A 7 -1.659 -7.804 -6.087 1.00 1.86 O ATOM 111 OD2 ASP A 7 -1.548 -5.618 -6.166 1.00 2.46 O ATOM 0 H ASP A 7 -0.165 -4.771 -3.684 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.740 -7.524 -3.372 1.00 0.62 H new ATOM 0 HB2 ASP A 7 0.837 -5.879 -5.368 1.00 0.84 H new ATOM 0 HB3 ASP A 7 0.833 -7.629 -5.467 1.00 0.84 H new ATOM 116 N TYR A 8 1.934 -6.759 -1.994 1.00 0.45 N ATOM 117 CA TYR A 8 3.078 -7.295 -1.261 1.00 0.53 C ATOM 118 C TYR A 8 2.621 -7.722 0.121 1.00 0.55 C ATOM 119 O TYR A 8 3.265 -8.526 0.792 1.00 0.74 O ATOM 120 CB TYR A 8 4.184 -6.251 -1.102 1.00 0.58 C ATOM 121 CG TYR A 8 4.575 -5.551 -2.378 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.189 -6.234 -3.415 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.335 -4.194 -2.536 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.549 -5.585 -4.579 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.691 -3.537 -3.693 1.00 0.87 C ATOM 126 CZ TYR A 8 5.300 -4.235 -4.714 1.00 0.81 C ATOM 127 OH TYR A 8 5.657 -3.583 -5.875 1.00 1.01 O ATOM 0 H TYR A 8 1.642 -5.826 -1.703 1.00 0.45 H new ATOM 0 HA TYR A 8 3.475 -8.139 -1.825 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.859 -5.504 -0.378 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.066 -6.736 -0.684 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.389 -7.290 -3.311 1.00 0.82 H new ATOM 0 HD2 TYR A 8 3.861 -3.643 -1.738 1.00 0.73 H new ATOM 0 HE1 TYR A 8 6.023 -6.132 -5.380 1.00 0.90 H new ATOM 0 HE2 TYR A 8 4.494 -2.480 -3.800 1.00 0.87 H new ATOM 0 HH TYR A 8 5.411 -2.637 -5.808 1.00 1.01 H new ATOM 137 N CYS A 9 1.501 -7.153 0.531 1.00 0.41 N ATOM 138 CA CYS A 9 0.968 -7.355 1.865 1.00 0.42 C ATOM 139 C CYS A 9 -0.213 -8.322 1.864 1.00 0.39 C ATOM 140 O CYS A 9 -0.381 -9.128 2.782 1.00 0.49 O ATOM 141 CB CYS A 9 0.514 -6.010 2.413 1.00 0.40 C ATOM 142 SG CYS A 9 1.786 -5.050 3.245 1.00 0.66 S ATOM 0 H CYS A 9 0.935 -6.537 -0.053 1.00 0.41 H new ATOM 0 HA CYS A 9 1.751 -7.788 2.487 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.115 -5.417 1.590 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.306 -6.179 3.111 1.00 0.40 H new ATOM 147 N GLY A 10 -1.030 -8.228 0.825 1.00 0.33 N ATOM 148 CA GLY A 10 -2.280 -8.950 0.792 1.00 0.39 C ATOM 149 C GLY A 10 -3.332 -8.260 1.632 1.00 0.32 C ATOM 150 O GLY A 10 -4.380 -8.831 1.927 1.00 0.53 O ATOM 0 H GLY A 10 -0.845 -7.659 -0.001 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.629 -9.032 -0.237 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.127 -9.965 1.158 1.00 0.39 H new ATOM 154 N ARG A 11 -3.049 -7.016 2.010 1.00 0.13 N ATOM 155 CA ARG A 11 -3.920 -6.267 2.894 1.00 0.18 C ATOM 156 C ARG A 11 -4.656 -5.182 2.121 1.00 0.20 C ATOM 157 O ARG A 11 -4.081 -4.552 1.233 1.00 0.22 O ATOM 158 CB ARG A 11 -3.105 -5.631 4.022 1.00 0.24 C ATOM 159 CG ARG A 11 -3.957 -4.779 4.940 1.00 0.42 C ATOM 160 CD ARG A 11 -3.140 -4.018 5.971 1.00 1.08 C ATOM 161 NE ARG A 11 -3.990 -3.108 6.731 1.00 1.64 N ATOM 162 CZ ARG A 11 -3.608 -1.920 7.191 1.00 2.46 C ATOM 163 NH1 ARG A 11 -2.344 -1.527 7.098 1.00 2.94 N ATOM 164 NH2 ARG A 11 -4.501 -1.132 7.766 1.00 3.19 N ATOM 0 H ARG A 11 -2.216 -6.508 1.712 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.650 -6.954 3.321 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.621 -6.415 4.604 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.313 -5.018 3.593 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -4.529 -4.069 4.342 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.677 -5.416 5.453 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -2.654 -4.720 6.648 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -2.350 -3.456 5.474 1.00 1.08 H new ATOM 0 HE ARG A 11 -4.947 -3.404 6.924 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -1.650 -2.139 6.669 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -2.067 -0.613 7.455 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -5.470 -1.438 7.853 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -4.220 -0.219 8.123 1.00 3.19 H new ATOM 178 N SER A 12 -5.916 -4.971 2.464 1.00 0.28 N ATOM 179 CA SER A 12 -6.723 -3.942 1.838 1.00 0.33 C ATOM 180 C SER A 12 -6.662 -2.646 2.641 1.00 0.28 C ATOM 181 O SER A 12 -7.107 -2.592 3.789 1.00 0.35 O ATOM 182 CB SER A 12 -8.171 -4.418 1.735 1.00 0.50 C ATOM 183 OG SER A 12 -8.243 -5.707 1.144 1.00 1.23 O ATOM 0 H SER A 12 -6.405 -5.507 3.181 1.00 0.28 H new ATOM 0 HA SER A 12 -6.329 -3.749 0.840 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.620 -4.444 2.728 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.749 -3.709 1.142 1.00 0.50 H new ATOM 0 HG SER A 12 -9.180 -5.991 1.091 1.00 1.23 H new ATOM 189 N PHE A 13 -6.097 -1.609 2.041 1.00 0.22 N ATOM 190 CA PHE A 13 -6.058 -0.295 2.658 1.00 0.21 C ATOM 191 C PHE A 13 -7.228 0.523 2.141 1.00 0.24 C ATOM 192 O PHE A 13 -7.499 0.540 0.942 1.00 0.36 O ATOM 193 CB PHE A 13 -4.740 0.415 2.340 1.00 0.24 C ATOM 194 CG PHE A 13 -3.494 -0.370 2.685 1.00 0.22 C ATOM 195 CD1 PHE A 13 -3.124 -1.484 1.945 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.704 -0.001 3.761 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.992 -2.213 2.278 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.577 -0.725 4.097 1.00 0.47 C ATOM 199 CZ PHE A 13 -1.180 -1.806 3.286 1.00 0.32 C ATOM 0 H PHE A 13 -5.657 -1.655 1.122 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.129 -0.404 3.740 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.719 0.652 1.276 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.716 1.362 2.878 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.724 -1.787 1.100 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -2.973 0.866 4.346 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.755 -3.113 1.730 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -1.004 -0.464 4.975 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.239 -2.306 3.465 1.00 0.32 H new ATOM 209 N SER A 14 -7.931 1.187 3.036 1.00 0.26 N ATOM 210 CA SER A 14 -9.090 1.967 2.641 1.00 0.31 C ATOM 211 C SER A 14 -8.672 3.397 2.322 1.00 0.24 C ATOM 212 O SER A 14 -9.507 4.262 2.060 1.00 0.32 O ATOM 213 CB SER A 14 -10.150 1.942 3.743 1.00 0.48 C ATOM 214 OG SER A 14 -11.394 2.431 3.269 1.00 1.51 O ATOM 0 H SER A 14 -7.724 1.204 4.035 1.00 0.26 H new ATOM 0 HA SER A 14 -9.525 1.526 1.744 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.273 0.923 4.110 1.00 0.48 H new ATOM 0 HB3 SER A 14 -9.816 2.547 4.586 1.00 0.48 H new ATOM 0 HG SER A 14 -11.255 3.283 2.805 1.00 1.51 H new ATOM 220 N ASP A 15 -7.369 3.636 2.333 1.00 0.20 N ATOM 221 CA ASP A 15 -6.840 4.960 2.041 1.00 0.28 C ATOM 222 C ASP A 15 -5.852 4.885 0.892 1.00 0.23 C ATOM 223 O ASP A 15 -4.733 4.401 1.055 1.00 0.26 O ATOM 224 CB ASP A 15 -6.163 5.554 3.274 1.00 0.44 C ATOM 225 CG ASP A 15 -5.840 7.022 3.092 1.00 1.18 C ATOM 226 OD1 ASP A 15 -4.799 7.341 2.484 1.00 1.92 O ATOM 227 OD2 ASP A 15 -6.625 7.866 3.568 1.00 1.50 O ATOM 0 H ASP A 15 -6.660 2.932 2.540 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.670 5.607 1.756 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -6.814 5.431 4.140 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.246 5.004 3.484 1.00 0.44 H new ATOM 232 N PRO A 16 -6.263 5.369 -0.290 1.00 0.28 N ATOM 233 CA PRO A 16 -5.466 5.274 -1.517 1.00 0.33 C ATOM 234 C PRO A 16 -4.113 5.962 -1.397 1.00 0.30 C ATOM 235 O PRO A 16 -3.098 5.422 -1.825 1.00 0.36 O ATOM 236 CB PRO A 16 -6.327 5.981 -2.570 1.00 0.47 C ATOM 237 CG PRO A 16 -7.704 5.985 -2.006 1.00 0.50 C ATOM 238 CD PRO A 16 -7.540 6.064 -0.517 1.00 0.38 C ATOM 0 HA PRO A 16 -5.236 4.237 -1.760 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.973 6.996 -2.752 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.293 5.455 -3.524 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.277 6.833 -2.381 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.245 5.083 -2.292 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.506 7.096 -0.168 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.363 5.578 0.007 1.00 0.38 H new ATOM 246 N THR A 17 -4.103 7.145 -0.799 1.00 0.30 N ATOM 247 CA THR A 17 -2.886 7.935 -0.690 1.00 0.36 C ATOM 248 C THR A 17 -1.890 7.291 0.274 1.00 0.29 C ATOM 249 O THR A 17 -0.694 7.188 -0.021 1.00 0.29 O ATOM 250 CB THR A 17 -3.212 9.370 -0.233 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.158 9.955 -1.137 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.959 10.230 -0.180 1.00 1.12 C ATOM 0 H THR A 17 -4.926 7.579 -0.381 1.00 0.30 H new ATOM 0 HA THR A 17 -2.427 7.973 -1.678 1.00 0.36 H new ATOM 0 HB THR A 17 -3.634 9.322 0.771 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.367 10.867 -0.846 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.222 11.236 0.146 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.249 9.795 0.523 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.507 10.276 -1.171 1.00 1.12 H new ATOM 260 N SER A 18 -2.378 6.832 1.416 1.00 0.29 N ATOM 261 CA SER A 18 -1.501 6.238 2.410 1.00 0.30 C ATOM 262 C SER A 18 -1.070 4.846 1.988 1.00 0.26 C ATOM 263 O SER A 18 0.052 4.427 2.269 1.00 0.33 O ATOM 264 CB SER A 18 -2.179 6.204 3.782 1.00 0.40 C ATOM 265 OG SER A 18 -2.723 7.474 4.107 1.00 1.17 O ATOM 0 H SER A 18 -3.364 6.859 1.675 1.00 0.29 H new ATOM 0 HA SER A 18 -0.609 6.859 2.487 1.00 0.30 H new ATOM 0 HB2 SER A 18 -2.970 5.454 3.783 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.457 5.907 4.542 1.00 0.40 H new ATOM 0 HG SER A 18 -3.440 7.694 3.476 1.00 1.17 H new ATOM 271 N LYS A 19 -1.946 4.144 1.286 1.00 0.22 N ATOM 272 CA LYS A 19 -1.595 2.862 0.711 1.00 0.24 C ATOM 273 C LYS A 19 -0.555 3.066 -0.386 1.00 0.22 C ATOM 274 O LYS A 19 0.211 2.158 -0.713 1.00 0.27 O ATOM 275 CB LYS A 19 -2.864 2.156 0.192 1.00 0.28 C ATOM 276 CG LYS A 19 -2.636 1.139 -0.915 1.00 0.36 C ATOM 277 CD LYS A 19 -2.693 1.784 -2.290 1.00 0.77 C ATOM 278 CE LYS A 19 -2.482 0.758 -3.385 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.489 1.376 -4.735 1.00 1.21 N ATOM 0 H LYS A 19 -2.904 4.443 1.103 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.153 2.216 1.470 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.349 1.654 1.029 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.559 2.914 -0.171 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.666 0.662 -0.777 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.390 0.354 -0.849 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.658 2.272 -2.426 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.931 2.560 -2.363 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.533 0.247 -3.225 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.265 0.001 -3.329 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.342 0.640 -5.455 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -3.404 1.842 -4.899 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.726 2.080 -4.799 1.00 1.21 H new ATOM 293 N MET A 20 -0.486 4.285 -0.897 1.00 0.21 N ATOM 294 CA MET A 20 0.393 4.587 -2.018 1.00 0.24 C ATOM 295 C MET A 20 1.801 4.797 -1.493 1.00 0.19 C ATOM 296 O MET A 20 2.751 4.146 -1.930 1.00 0.21 O ATOM 297 CB MET A 20 -0.097 5.834 -2.763 1.00 0.33 C ATOM 298 CG MET A 20 0.245 5.854 -4.246 1.00 0.74 C ATOM 299 SD MET A 20 2.018 5.856 -4.582 1.00 1.56 S ATOM 300 CE MET A 20 2.500 7.400 -3.817 1.00 1.69 C ATOM 0 H MET A 20 -1.026 5.080 -0.555 1.00 0.21 H new ATOM 0 HA MET A 20 0.388 3.755 -2.722 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.179 5.908 -2.651 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.334 6.717 -2.291 1.00 0.33 H new ATOM 0 HG2 MET A 20 -0.206 4.985 -4.725 1.00 0.74 H new ATOM 0 HG3 MET A 20 -0.203 6.737 -4.701 1.00 0.74 H new ATOM 0 HE1 MET A 20 3.465 7.716 -4.213 1.00 1.69 H new ATOM 0 HE2 MET A 20 1.751 8.162 -4.033 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.578 7.263 -2.738 1.00 1.69 H new ATOM 310 N ARG A 21 1.918 5.698 -0.529 1.00 0.20 N ATOM 311 CA ARG A 21 3.182 5.937 0.155 1.00 0.23 C ATOM 312 C ARG A 21 3.678 4.648 0.801 1.00 0.17 C ATOM 313 O ARG A 21 4.875 4.372 0.827 1.00 0.19 O ATOM 314 CB ARG A 21 3.021 7.036 1.212 1.00 0.37 C ATOM 315 CG ARG A 21 2.608 8.381 0.630 1.00 1.22 C ATOM 316 CD ARG A 21 3.659 8.913 -0.328 1.00 1.67 C ATOM 317 NE ARG A 21 3.191 10.093 -1.049 1.00 2.44 N ATOM 318 CZ ARG A 21 3.661 10.481 -2.235 1.00 3.16 C ATOM 319 NH1 ARG A 21 4.690 9.846 -2.787 1.00 3.33 N ATOM 320 NH2 ARG A 21 3.120 11.521 -2.854 1.00 4.15 N ATOM 0 H ARG A 21 1.147 6.280 -0.200 1.00 0.20 H new ATOM 0 HA ARG A 21 3.918 6.270 -0.577 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.276 6.721 1.942 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.963 7.154 1.748 1.00 0.37 H new ATOM 0 HG2 ARG A 21 1.656 8.277 0.108 1.00 1.22 H new ATOM 0 HG3 ARG A 21 2.453 9.097 1.437 1.00 1.22 H new ATOM 0 HD2 ARG A 21 4.563 9.162 0.227 1.00 1.67 H new ATOM 0 HD3 ARG A 21 3.927 8.134 -1.042 1.00 1.67 H new ATOM 0 HE ARG A 21 2.458 10.656 -0.618 1.00 2.44 H new ATOM 0 HH11 ARG A 21 5.123 9.059 -2.303 1.00 3.33 H new ATOM 0 HH12 ARG A 21 5.047 10.146 -3.694 1.00 3.33 H new ATOM 0 HH21 ARG A 21 2.344 12.024 -2.423 1.00 4.15 H new ATOM 0 HH22 ARG A 21 3.479 11.818 -3.761 1.00 4.15 H new ATOM 334 N HIS A 22 2.739 3.857 1.301 1.00 0.17 N ATOM 335 CA HIS A 22 3.049 2.563 1.893 1.00 0.18 C ATOM 336 C HIS A 22 3.665 1.620 0.859 1.00 0.17 C ATOM 337 O HIS A 22 4.635 0.921 1.151 1.00 0.21 O ATOM 338 CB HIS A 22 1.781 1.947 2.494 1.00 0.25 C ATOM 339 CG HIS A 22 1.967 0.559 3.016 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.416 0.263 4.281 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.745 -0.630 2.408 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.451 -1.065 4.407 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.051 -1.659 3.291 1.00 0.36 N ATOM 0 H HIS A 22 1.746 4.092 1.308 1.00 0.17 H new ATOM 0 HA HIS A 22 3.781 2.713 2.686 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.429 2.585 3.305 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.999 1.937 1.734 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.677 0.940 4.998 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.387 -0.759 1.397 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.764 -1.587 5.299 1.00 0.43 H new ATOM 351 N LEU A 23 3.100 1.598 -0.346 1.00 0.20 N ATOM 352 CA LEU A 23 3.640 0.774 -1.423 1.00 0.26 C ATOM 353 C LEU A 23 5.055 1.217 -1.766 1.00 0.29 C ATOM 354 O LEU A 23 5.936 0.391 -2.003 1.00 0.40 O ATOM 355 CB LEU A 23 2.747 0.837 -2.668 1.00 0.33 C ATOM 356 CG LEU A 23 1.926 -0.425 -2.938 1.00 0.47 C ATOM 357 CD1 LEU A 23 0.930 -0.676 -1.817 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.214 -0.319 -4.280 1.00 1.47 C ATOM 0 H LEU A 23 2.273 2.138 -0.600 1.00 0.20 H new ATOM 0 HA LEU A 23 3.666 -0.260 -1.078 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.065 1.681 -2.565 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.374 1.037 -3.537 1.00 0.33 H new ATOM 0 HG LEU A 23 2.608 -1.274 -2.976 1.00 0.47 H new ATOM 0 HD11 LEU A 23 0.359 -1.579 -2.033 1.00 1.28 H new ATOM 0 HD12 LEU A 23 1.465 -0.802 -0.876 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.251 0.173 -1.737 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.634 -1.225 -4.457 1.00 1.47 H new ATOM 0 HD22 LEU A 23 0.547 0.543 -4.271 1.00 1.47 H new ATOM 0 HD23 LEU A 23 1.951 -0.199 -5.074 1.00 1.47 H new ATOM 370 N GLU A 24 5.268 2.525 -1.761 1.00 0.28 N ATOM 371 CA GLU A 24 6.579 3.092 -2.014 1.00 0.39 C ATOM 372 C GLU A 24 7.557 2.701 -0.903 1.00 0.37 C ATOM 373 O GLU A 24 8.764 2.599 -1.125 1.00 0.45 O ATOM 374 CB GLU A 24 6.469 4.610 -2.092 1.00 0.54 C ATOM 375 CG GLU A 24 7.355 5.229 -3.150 1.00 1.05 C ATOM 376 CD GLU A 24 6.872 4.943 -4.556 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.022 3.788 -5.009 1.00 1.84 O ATOM 378 OE2 GLU A 24 6.341 5.861 -5.213 1.00 2.46 O ATOM 0 H GLU A 24 4.540 3.217 -1.582 1.00 0.28 H new ATOM 0 HA GLU A 24 6.955 2.702 -2.960 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.433 4.881 -2.294 1.00 0.54 H new ATOM 0 HB3 GLU A 24 6.726 5.035 -1.121 1.00 0.54 H new ATOM 0 HG2 GLU A 24 7.398 6.307 -2.997 1.00 1.05 H new ATOM 0 HG3 GLU A 24 8.371 4.850 -3.035 1.00 1.05 H new ATOM 385 N THR A 25 7.019 2.475 0.291 1.00 0.40 N ATOM 386 CA THR A 25 7.827 2.083 1.441 1.00 0.49 C ATOM 387 C THR A 25 8.310 0.635 1.290 1.00 0.46 C ATOM 388 O THR A 25 9.249 0.205 1.957 1.00 0.67 O ATOM 389 CB THR A 25 7.030 2.251 2.754 1.00 0.70 C ATOM 390 OG1 THR A 25 6.438 3.561 2.798 1.00 1.15 O ATOM 391 CG2 THR A 25 7.923 2.066 3.973 1.00 1.30 C ATOM 0 H THR A 25 6.022 2.557 0.488 1.00 0.40 H new ATOM 0 HA THR A 25 8.698 2.737 1.483 1.00 0.49 H new ATOM 0 HB THR A 25 6.254 1.486 2.775 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.657 3.587 2.206 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.331 2.191 4.880 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.357 1.066 3.958 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.721 2.808 3.956 1.00 1.30 H new ATOM 399 N HIS A 26 7.674 -0.113 0.393 1.00 0.43 N ATOM 400 CA HIS A 26 8.116 -1.468 0.089 1.00 0.55 C ATOM 401 C HIS A 26 9.363 -1.430 -0.791 1.00 0.73 C ATOM 402 O HIS A 26 10.124 -2.400 -0.861 1.00 0.98 O ATOM 403 CB HIS A 26 7.003 -2.277 -0.589 1.00 0.96 C ATOM 404 CG HIS A 26 5.975 -2.816 0.367 1.00 0.62 C ATOM 405 ND1 HIS A 26 5.955 -4.122 0.816 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.916 -2.206 0.965 1.00 0.56 C ATOM 407 CE1 HIS A 26 4.911 -4.252 1.646 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.268 -3.134 1.773 1.00 0.59 N ATOM 0 H HIS A 26 6.856 0.195 -0.133 1.00 0.43 H new ATOM 0 HA HIS A 26 8.362 -1.964 1.028 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.505 -1.646 -1.325 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.451 -3.109 -1.133 1.00 0.96 H new ATOM 0 HD1 HIS A 26 6.616 -4.856 0.562 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.627 -1.174 0.834 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.640 -5.171 2.145 1.00 0.57 H new ATOM 416 N ASP A 27 9.565 -0.301 -1.461 1.00 0.95 N ATOM 417 CA ASP A 27 10.770 -0.083 -2.253 1.00 1.42 C ATOM 418 C ASP A 27 11.871 0.470 -1.359 1.00 1.74 C ATOM 419 O ASP A 27 13.000 -0.024 -1.354 1.00 2.40 O ATOM 420 CB ASP A 27 10.497 0.886 -3.408 1.00 2.12 C ATOM 421 CG ASP A 27 11.722 1.114 -4.275 1.00 2.56 C ATOM 422 OD1 ASP A 27 12.086 0.201 -5.047 1.00 2.80 O ATOM 423 OD2 ASP A 27 12.326 2.207 -4.197 1.00 3.02 O ATOM 0 H ASP A 27 8.908 0.479 -1.471 1.00 0.95 H new ATOM 0 HA ASP A 27 11.087 -1.036 -2.677 1.00 1.42 H new ATOM 0 HB2 ASP A 27 9.688 0.494 -4.024 1.00 2.12 H new ATOM 0 HB3 ASP A 27 10.158 1.840 -3.005 1.00 2.12 H new ATOM 428 N THR A 28 11.526 1.494 -0.594 1.00 2.20 N ATOM 429 CA THR A 28 12.439 2.058 0.379 1.00 3.03 C ATOM 430 C THR A 28 11.726 2.259 1.716 1.00 3.69 C ATOM 431 O THR A 28 10.879 3.140 1.868 1.00 4.41 O ATOM 432 CB THR A 28 13.063 3.383 -0.120 1.00 3.81 C ATOM 433 OG1 THR A 28 13.895 3.945 0.901 1.00 4.21 O ATOM 434 CG2 THR A 28 12.000 4.396 -0.533 1.00 4.36 C ATOM 0 H THR A 28 10.615 1.951 -0.631 1.00 2.20 H new ATOM 0 HA THR A 28 13.257 1.352 0.520 1.00 3.03 H new ATOM 0 HB THR A 28 13.661 3.152 -1.001 1.00 3.81 H new ATOM 0 HG1 THR A 28 14.288 4.783 0.578 1.00 4.21 H new ATOM 0 HG21 THR A 28 12.483 5.311 -0.876 1.00 4.36 H new ATOM 0 HG22 THR A 28 11.395 3.981 -1.339 1.00 4.36 H new ATOM 0 HG23 THR A 28 11.361 4.622 0.321 1.00 4.36 H new ATOM 442 N ASP A 29 12.063 1.412 2.678 1.00 3.99 N ATOM 443 CA ASP A 29 11.427 1.448 3.987 1.00 5.06 C ATOM 444 C ASP A 29 12.046 2.543 4.843 1.00 5.80 C ATOM 445 O ASP A 29 11.338 3.362 5.429 1.00 6.77 O ATOM 446 CB ASP A 29 11.551 0.085 4.677 1.00 5.65 C ATOM 447 CG ASP A 29 10.945 0.070 6.066 1.00 6.63 C ATOM 448 OD1 ASP A 29 9.731 -0.193 6.189 1.00 7.36 O ATOM 449 OD2 ASP A 29 11.686 0.302 7.045 1.00 6.90 O ATOM 0 H ASP A 29 12.776 0.689 2.576 1.00 3.99 H new ATOM 0 HA ASP A 29 10.368 1.671 3.857 1.00 5.06 H new ATOM 0 HB2 ASP A 29 11.062 -0.672 4.065 1.00 5.65 H new ATOM 0 HB3 ASP A 29 12.604 -0.189 4.742 1.00 5.65 H new ATOM 454 N LYS A 30 13.370 2.554 4.903 1.00 5.65 N ATOM 455 CA LYS A 30 14.100 3.606 5.597 1.00 6.65 C ATOM 456 C LYS A 30 15.209 4.144 4.706 1.00 6.77 C ATOM 457 O LYS A 30 16.292 3.526 4.653 1.00 7.10 O ATOM 458 CB LYS A 30 14.684 3.108 6.926 1.00 7.27 C ATOM 459 CG LYS A 30 13.629 2.721 7.950 1.00 7.84 C ATOM 460 CD LYS A 30 14.230 2.503 9.328 1.00 8.60 C ATOM 461 CE LYS A 30 13.165 2.125 10.347 1.00 9.13 C ATOM 462 NZ LYS A 30 12.058 3.120 10.385 1.00 9.31 N ATOM 0 H LYS A 30 13.964 1.842 4.477 1.00 5.65 H new ATOM 0 HA LYS A 30 13.397 4.407 5.824 1.00 6.65 H new ATOM 0 HB2 LYS A 30 15.323 2.246 6.732 1.00 7.27 H new ATOM 0 HB3 LYS A 30 15.319 3.887 7.348 1.00 7.27 H new ATOM 0 HG2 LYS A 30 12.871 3.503 8.004 1.00 7.84 H new ATOM 0 HG3 LYS A 30 13.125 1.811 7.626 1.00 7.84 H new ATOM 0 HD2 LYS A 30 14.983 1.716 9.278 1.00 8.60 H new ATOM 0 HD3 LYS A 30 14.739 3.411 9.652 1.00 8.60 H new ATOM 0 HE2 LYS A 30 12.762 1.142 10.104 1.00 9.13 H new ATOM 0 HE3 LYS A 30 13.619 2.048 11.335 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 11.492 2.977 11.246 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 12.455 4.081 10.388 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 11.453 2.998 9.548 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.290 -3.213 1.951 1.00 0.47 ZN