USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=13 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 Single : A 1 MET CE :methyl -140:sc= 0 (180deg=-0.183) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 158:sc= -0.0651 (180deg=-0.448) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 37:sc= 0.162 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 169:sc=-0.00101 (180deg=-0.0961) USER MOD Single : A 20 MET CE :methyl -155:sc= -0.284 (180deg=-1.21) USER MOD Single : A 25 THR OG1 : rot 77:sc= 1.24 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0061 USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= 0.929 (180deg=-0.184) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.092 1.874 4.383 1.00 3.78 N ATOM 2 CA MET A 1 -14.827 1.995 3.104 1.00 3.25 C ATOM 3 C MET A 1 -13.855 2.002 1.937 1.00 2.73 C ATOM 4 O MET A 1 -12.904 2.783 1.922 1.00 3.14 O ATOM 5 CB MET A 1 -15.661 3.280 3.089 1.00 3.63 C ATOM 6 CG MET A 1 -16.426 3.504 1.791 1.00 4.20 C ATOM 7 SD MET A 1 -17.704 2.265 1.508 1.00 4.97 S ATOM 8 CE MET A 1 -18.361 2.813 -0.066 1.00 5.49 C ATOM 0 H1 MET A 1 -14.768 1.870 5.173 1.00 3.78 H new ATOM 0 H2 MET A 1 -13.548 0.987 4.388 1.00 3.78 H new ATOM 0 H3 MET A 1 -13.442 2.679 4.487 1.00 3.78 H new ATOM 0 HA MET A 1 -15.493 1.138 3.007 1.00 3.25 H new ATOM 0 HB2 MET A 1 -16.370 3.251 3.917 1.00 3.63 H new ATOM 0 HB3 MET A 1 -15.002 4.131 3.263 1.00 3.63 H new ATOM 0 HG2 MET A 1 -16.884 4.493 1.811 1.00 4.20 H new ATOM 0 HG3 MET A 1 -15.726 3.494 0.956 1.00 4.20 H new ATOM 0 HE1 MET A 1 -19.446 2.708 -0.064 1.00 5.49 H new ATOM 0 HE2 MET A 1 -18.098 3.859 -0.226 1.00 5.49 H new ATOM 0 HE3 MET A 1 -17.939 2.206 -0.867 1.00 5.49 H new ATOM 20 N LYS A 2 -14.108 1.130 0.966 1.00 2.21 N ATOM 21 CA LYS A 2 -13.281 1.013 -0.233 1.00 1.86 C ATOM 22 C LYS A 2 -11.848 0.628 0.116 1.00 1.38 C ATOM 23 O LYS A 2 -10.965 1.480 0.205 1.00 1.35 O ATOM 24 CB LYS A 2 -13.291 2.313 -1.044 1.00 2.27 C ATOM 25 CG LYS A 2 -14.619 2.607 -1.715 1.00 2.83 C ATOM 26 CD LYS A 2 -15.053 1.454 -2.606 1.00 3.25 C ATOM 27 CE LYS A 2 -16.151 1.870 -3.568 1.00 3.86 C ATOM 28 NZ LYS A 2 -15.667 2.880 -4.546 1.00 4.28 N ATOM 0 H LYS A 2 -14.895 0.482 0.988 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.712 0.220 -0.844 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -13.036 3.143 -0.385 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -12.513 2.261 -1.806 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -15.380 2.790 -0.956 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -14.536 3.517 -2.309 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -14.195 1.087 -3.170 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -15.405 0.628 -1.987 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -16.520 0.994 -4.101 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -16.991 2.279 -3.007 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -16.279 2.870 -5.387 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -15.691 3.824 -4.111 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -14.691 2.653 -4.826 1.00 4.28 H new ATOM 42 N PRO A 3 -11.602 -0.671 0.311 1.00 1.16 N ATOM 43 CA PRO A 3 -10.297 -1.182 0.644 1.00 0.81 C ATOM 44 C PRO A 3 -9.502 -1.562 -0.601 1.00 0.60 C ATOM 45 O PRO A 3 -9.974 -2.309 -1.463 1.00 0.79 O ATOM 46 CB PRO A 3 -10.623 -2.418 1.485 1.00 0.99 C ATOM 47 CG PRO A 3 -12.017 -2.822 1.103 1.00 1.35 C ATOM 48 CD PRO A 3 -12.563 -1.759 0.180 1.00 1.44 C ATOM 0 HA PRO A 3 -9.675 -0.452 1.162 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -9.915 -3.223 1.286 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -10.560 -2.193 2.550 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -12.012 -3.793 0.608 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -12.644 -2.919 1.989 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -12.629 -2.115 -0.848 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -13.565 -1.447 0.474 1.00 1.44 H new ATOM 56 N TYR A 4 -8.297 -1.047 -0.677 1.00 0.41 N ATOM 57 CA TYR A 4 -7.403 -1.314 -1.794 1.00 0.44 C ATOM 58 C TYR A 4 -6.235 -2.171 -1.323 1.00 0.41 C ATOM 59 O TYR A 4 -5.485 -1.776 -0.433 1.00 0.53 O ATOM 60 CB TYR A 4 -6.898 0.002 -2.391 1.00 0.59 C ATOM 61 CG TYR A 4 -8.009 0.930 -2.833 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.642 0.757 -4.061 1.00 0.96 C ATOM 63 CD2 TYR A 4 -8.420 1.985 -2.027 1.00 0.59 C ATOM 64 CE1 TYR A 4 -9.651 1.610 -4.469 1.00 1.06 C ATOM 65 CE2 TYR A 4 -9.428 2.840 -2.429 1.00 0.69 C ATOM 66 CZ TYR A 4 -10.063 2.625 -3.641 1.00 0.86 C ATOM 67 OH TYR A 4 -11.042 3.499 -4.055 1.00 1.00 O ATOM 0 H TYR A 4 -7.902 -0.429 0.032 1.00 0.41 H new ATOM 0 HA TYR A 4 -7.947 -1.856 -2.568 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.280 0.513 -1.653 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -6.258 -0.218 -3.245 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.340 -0.056 -4.705 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -7.943 2.139 -1.070 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -10.114 1.478 -5.436 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -9.719 3.670 -1.803 1.00 0.69 H new ATOM 0 HH TYR A 4 -11.215 4.155 -3.348 1.00 1.00 H new ATOM 77 N GLN A 5 -6.084 -3.340 -1.921 1.00 0.35 N ATOM 78 CA GLN A 5 -5.135 -4.332 -1.431 1.00 0.35 C ATOM 79 C GLN A 5 -3.716 -4.064 -1.920 1.00 0.33 C ATOM 80 O GLN A 5 -3.489 -3.731 -3.084 1.00 0.47 O ATOM 81 CB GLN A 5 -5.580 -5.729 -1.859 1.00 0.46 C ATOM 82 CG GLN A 5 -6.968 -6.093 -1.358 1.00 1.38 C ATOM 83 CD GLN A 5 -7.444 -7.439 -1.859 1.00 1.75 C ATOM 84 OE1 GLN A 5 -6.652 -8.355 -2.075 1.00 2.31 O ATOM 85 NE2 GLN A 5 -8.745 -7.563 -2.059 1.00 2.27 N ATOM 0 H GLN A 5 -6.606 -3.628 -2.748 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.121 -4.264 -0.343 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -5.565 -5.791 -2.947 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -4.863 -6.462 -1.488 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.965 -6.098 -0.268 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -7.674 -5.324 -1.672 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -9.368 -6.778 -1.867 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -9.126 -8.444 -2.405 1.00 2.27 H new ATOM 94 N CYS A 6 -2.762 -4.212 -1.011 1.00 0.26 N ATOM 95 CA CYS A 6 -1.359 -4.075 -1.340 1.00 0.31 C ATOM 96 C CYS A 6 -0.895 -5.332 -2.059 1.00 0.35 C ATOM 97 O CYS A 6 -1.011 -6.430 -1.518 1.00 0.35 O ATOM 98 CB CYS A 6 -0.571 -3.870 -0.053 1.00 0.29 C ATOM 99 SG CYS A 6 1.218 -3.673 -0.252 1.00 0.45 S ATOM 0 H CYS A 6 -2.942 -4.429 -0.031 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.199 -3.217 -1.994 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.961 -2.987 0.454 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.754 -4.721 0.603 1.00 0.29 H new ATOM 104 N ASP A 7 -0.355 -5.168 -3.259 1.00 0.49 N ATOM 105 CA ASP A 7 -0.036 -6.300 -4.132 1.00 0.62 C ATOM 106 C ASP A 7 1.022 -7.231 -3.541 1.00 0.58 C ATOM 107 O ASP A 7 1.205 -8.345 -4.027 1.00 0.75 O ATOM 108 CB ASP A 7 0.420 -5.804 -5.506 1.00 0.84 C ATOM 109 CG ASP A 7 -0.686 -5.095 -6.259 1.00 1.60 C ATOM 110 OD1 ASP A 7 -1.619 -5.774 -6.740 1.00 1.86 O ATOM 111 OD2 ASP A 7 -0.629 -3.855 -6.379 1.00 2.46 O ATOM 0 H ASP A 7 -0.126 -4.257 -3.656 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.954 -6.879 -4.233 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.265 -5.126 -5.383 1.00 0.84 H new ATOM 0 HB3 ASP A 7 0.773 -6.650 -6.096 1.00 0.84 H new ATOM 116 N TYR A 8 1.701 -6.799 -2.482 1.00 0.45 N ATOM 117 CA TYR A 8 2.734 -7.630 -1.872 1.00 0.53 C ATOM 118 C TYR A 8 2.237 -8.164 -0.547 1.00 0.55 C ATOM 119 O TYR A 8 2.694 -9.192 -0.054 1.00 0.74 O ATOM 120 CB TYR A 8 4.019 -6.834 -1.630 1.00 0.58 C ATOM 121 CG TYR A 8 4.586 -6.171 -2.860 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.098 -6.920 -3.909 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.619 -4.790 -2.962 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.624 -6.309 -5.030 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.142 -4.170 -4.077 1.00 0.87 C ATOM 126 CZ TYR A 8 5.645 -4.934 -5.109 1.00 0.81 C ATOM 127 OH TYR A 8 6.167 -4.317 -6.224 1.00 1.01 O ATOM 0 H TYR A 8 1.558 -5.894 -2.034 1.00 0.45 H new ATOM 0 HA TYR A 8 2.953 -8.449 -2.557 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.821 -6.069 -0.879 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.772 -7.503 -1.213 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.085 -7.998 -3.848 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.228 -4.189 -2.154 1.00 0.73 H new ATOM 0 HE1 TYR A 8 6.017 -6.906 -5.840 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.158 -3.092 -4.142 1.00 0.87 H new ATOM 0 HH TYR A 8 6.104 -3.345 -6.119 1.00 1.01 H new ATOM 137 N CYS A 9 1.283 -7.448 0.016 1.00 0.41 N ATOM 138 CA CYS A 9 0.812 -7.731 1.356 1.00 0.42 C ATOM 139 C CYS A 9 -0.467 -8.562 1.374 1.00 0.39 C ATOM 140 O CYS A 9 -0.609 -9.480 2.179 1.00 0.49 O ATOM 141 CB CYS A 9 0.545 -6.412 2.055 1.00 0.40 C ATOM 142 SG CYS A 9 1.982 -5.627 2.783 1.00 0.66 S ATOM 0 H CYS A 9 0.817 -6.662 -0.438 1.00 0.41 H new ATOM 0 HA CYS A 9 1.583 -8.313 1.862 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.099 -5.723 1.337 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.194 -6.578 2.839 1.00 0.40 H new ATOM 147 N GLY A 10 -1.389 -8.236 0.478 1.00 0.33 N ATOM 148 CA GLY A 10 -2.735 -8.772 0.567 1.00 0.39 C ATOM 149 C GLY A 10 -3.595 -7.932 1.492 1.00 0.32 C ATOM 150 O GLY A 10 -4.810 -8.095 1.553 1.00 0.53 O ATOM 0 H GLY A 10 -1.229 -7.609 -0.311 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.185 -8.802 -0.426 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.698 -9.799 0.932 1.00 0.39 H new ATOM 154 N ARG A 11 -2.944 -7.014 2.202 1.00 0.13 N ATOM 155 CA ARG A 11 -3.608 -6.133 3.150 1.00 0.18 C ATOM 156 C ARG A 11 -4.294 -4.993 2.415 1.00 0.20 C ATOM 157 O ARG A 11 -3.707 -4.380 1.524 1.00 0.22 O ATOM 158 CB ARG A 11 -2.575 -5.587 4.141 1.00 0.24 C ATOM 159 CG ARG A 11 -3.043 -4.387 4.952 1.00 0.42 C ATOM 160 CD ARG A 11 -4.137 -4.745 5.944 1.00 1.08 C ATOM 161 NE ARG A 11 -4.612 -3.561 6.663 1.00 1.64 N ATOM 162 CZ ARG A 11 -4.906 -3.539 7.961 1.00 2.46 C ATOM 163 NH1 ARG A 11 -4.836 -4.650 8.685 1.00 2.94 N ATOM 164 NH2 ARG A 11 -5.288 -2.401 8.527 1.00 3.19 N ATOM 0 H ARG A 11 -1.938 -6.862 2.133 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.367 -6.693 3.696 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.294 -6.385 4.828 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.676 -5.308 3.591 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -2.195 -3.963 5.489 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -3.410 -3.616 4.275 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -4.970 -5.212 5.418 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -3.759 -5.478 6.656 1.00 1.08 H new ATOM 0 HE ARG A 11 -4.725 -2.696 6.134 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -4.556 -5.527 8.247 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -5.063 -4.626 9.679 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -5.355 -1.551 7.968 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -5.515 -2.377 9.521 1.00 3.19 H new ATOM 178 N SER A 12 -5.526 -4.715 2.795 1.00 0.28 N ATOM 179 CA SER A 12 -6.312 -3.688 2.145 1.00 0.33 C ATOM 180 C SER A 12 -6.214 -2.356 2.890 1.00 0.28 C ATOM 181 O SER A 12 -6.509 -2.272 4.083 1.00 0.35 O ATOM 182 CB SER A 12 -7.772 -4.140 2.053 1.00 0.50 C ATOM 183 OG SER A 12 -8.282 -4.505 3.327 1.00 1.23 O ATOM 0 H SER A 12 -6.007 -5.192 3.558 1.00 0.28 H new ATOM 0 HA SER A 12 -5.915 -3.535 1.141 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.378 -3.337 1.633 1.00 0.50 H new ATOM 0 HB3 SER A 12 -7.850 -4.987 1.372 1.00 0.50 H new ATOM 0 HG SER A 12 -7.919 -3.902 4.009 1.00 1.23 H new ATOM 189 N PHE A 13 -5.781 -1.325 2.185 1.00 0.22 N ATOM 190 CA PHE A 13 -5.763 0.021 2.726 1.00 0.21 C ATOM 191 C PHE A 13 -6.915 0.796 2.122 1.00 0.24 C ATOM 192 O PHE A 13 -7.039 0.880 0.901 1.00 0.36 O ATOM 193 CB PHE A 13 -4.435 0.713 2.416 1.00 0.24 C ATOM 194 CG PHE A 13 -3.233 -0.163 2.647 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.801 -0.472 3.928 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.535 -0.676 1.572 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.695 -1.281 4.124 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.434 -1.481 1.761 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.010 -1.787 3.034 1.00 0.32 C ATOM 0 H PHE A 13 -5.435 -1.397 1.228 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.869 -0.020 3.810 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.440 1.043 1.377 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.347 1.607 3.034 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.333 -0.078 4.781 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -2.857 -0.442 0.568 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.368 -1.517 5.126 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -0.901 -1.874 0.907 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.147 -2.419 3.181 1.00 0.32 H new ATOM 209 N SER A 14 -7.765 1.343 2.971 1.00 0.26 N ATOM 210 CA SER A 14 -8.965 2.034 2.520 1.00 0.31 C ATOM 211 C SER A 14 -8.641 3.456 2.067 1.00 0.24 C ATOM 212 O SER A 14 -9.537 4.282 1.868 1.00 0.32 O ATOM 213 CB SER A 14 -9.999 2.059 3.646 1.00 0.48 C ATOM 214 OG SER A 14 -10.211 0.760 4.182 1.00 1.51 O ATOM 0 H SER A 14 -7.648 1.323 3.984 1.00 0.26 H new ATOM 0 HA SER A 14 -9.375 1.495 1.666 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.663 2.730 4.436 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.941 2.457 3.269 1.00 0.48 H new ATOM 0 HG SER A 14 -10.875 0.807 4.901 1.00 1.51 H new ATOM 220 N ASP A 15 -7.356 3.735 1.890 1.00 0.20 N ATOM 221 CA ASP A 15 -6.915 5.060 1.478 1.00 0.28 C ATOM 222 C ASP A 15 -5.853 4.946 0.403 1.00 0.23 C ATOM 223 O ASP A 15 -4.766 4.432 0.647 1.00 0.26 O ATOM 224 CB ASP A 15 -6.367 5.849 2.669 1.00 0.44 C ATOM 225 CG ASP A 15 -7.457 6.544 3.458 1.00 1.18 C ATOM 226 OD1 ASP A 15 -8.016 5.920 4.384 1.00 1.92 O ATOM 227 OD2 ASP A 15 -7.771 7.712 3.157 1.00 1.50 O ATOM 0 H ASP A 15 -6.602 3.062 2.025 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.776 5.595 1.077 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.821 5.173 3.328 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.653 6.591 2.311 1.00 0.44 H new ATOM 232 N PRO A 16 -6.169 5.437 -0.809 1.00 0.28 N ATOM 233 CA PRO A 16 -5.275 5.362 -1.971 1.00 0.33 C ATOM 234 C PRO A 16 -3.915 6.002 -1.709 1.00 0.30 C ATOM 235 O PRO A 16 -2.890 5.475 -2.124 1.00 0.36 O ATOM 236 CB PRO A 16 -6.023 6.138 -3.059 1.00 0.47 C ATOM 237 CG PRO A 16 -7.452 6.094 -2.645 1.00 0.50 C ATOM 238 CD PRO A 16 -7.440 6.107 -1.143 1.00 0.38 C ATOM 0 HA PRO A 16 -5.057 4.328 -2.238 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.664 7.165 -3.130 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -5.881 5.682 -4.039 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.001 6.949 -3.040 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -7.942 5.198 -3.025 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.475 7.123 -0.749 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.296 5.575 -0.729 1.00 0.38 H new ATOM 246 N THR A 17 -3.919 7.132 -1.014 1.00 0.30 N ATOM 247 CA THR A 17 -2.694 7.849 -0.703 1.00 0.36 C ATOM 248 C THR A 17 -1.886 7.122 0.371 1.00 0.29 C ATOM 249 O THR A 17 -0.661 7.027 0.286 1.00 0.29 O ATOM 250 CB THR A 17 -3.011 9.275 -0.227 1.00 0.51 C ATOM 251 OG1 THR A 17 -3.950 9.880 -1.124 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.749 10.120 -0.163 1.00 1.12 C ATOM 0 H THR A 17 -4.765 7.573 -0.653 1.00 0.30 H new ATOM 0 HA THR A 17 -2.099 7.896 -1.615 1.00 0.36 H new ATOM 0 HB THR A 17 -3.438 9.219 0.774 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.154 10.789 -0.820 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.001 11.125 0.177 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.043 9.668 0.534 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.297 10.174 -1.153 1.00 1.12 H new ATOM 260 N SER A 18 -2.572 6.587 1.372 1.00 0.29 N ATOM 261 CA SER A 18 -1.897 5.895 2.459 1.00 0.30 C ATOM 262 C SER A 18 -1.391 4.540 1.992 1.00 0.26 C ATOM 263 O SER A 18 -0.354 4.059 2.445 1.00 0.33 O ATOM 264 CB SER A 18 -2.834 5.745 3.658 1.00 0.40 C ATOM 265 OG SER A 18 -3.406 6.995 4.008 1.00 1.17 O ATOM 0 H SER A 18 -3.588 6.619 1.453 1.00 0.29 H new ATOM 0 HA SER A 18 -1.038 6.489 2.771 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.624 5.032 3.422 1.00 0.40 H new ATOM 0 HB3 SER A 18 -2.283 5.341 4.508 1.00 0.40 H new ATOM 0 HG SER A 18 -4.004 6.878 4.776 1.00 1.17 H new ATOM 271 N LYS A 19 -2.126 3.940 1.073 1.00 0.22 N ATOM 272 CA LYS A 19 -1.677 2.736 0.399 1.00 0.24 C ATOM 273 C LYS A 19 -0.510 3.071 -0.531 1.00 0.22 C ATOM 274 O LYS A 19 0.285 2.206 -0.898 1.00 0.27 O ATOM 275 CB LYS A 19 -2.852 2.114 -0.377 1.00 0.28 C ATOM 276 CG LYS A 19 -2.436 1.165 -1.496 1.00 0.36 C ATOM 277 CD LYS A 19 -3.600 0.834 -2.413 1.00 0.77 C ATOM 278 CE LYS A 19 -4.022 2.039 -3.244 1.00 0.87 C ATOM 279 NZ LYS A 19 -3.008 2.397 -4.274 1.00 1.21 N ATOM 0 H LYS A 19 -3.044 4.271 0.775 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.327 2.008 1.131 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.489 1.573 0.323 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.455 2.916 -0.803 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.632 1.617 -2.077 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -2.039 0.246 -1.065 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.320 0.015 -3.075 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -4.445 0.488 -1.818 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -4.973 1.826 -3.732 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -4.185 2.892 -2.586 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -3.412 3.094 -4.931 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -2.170 2.803 -3.810 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.732 1.544 -4.801 1.00 1.21 H new ATOM 293 N MET A 20 -0.381 4.347 -0.858 1.00 0.21 N ATOM 294 CA MET A 20 0.590 4.790 -1.851 1.00 0.24 C ATOM 295 C MET A 20 1.939 5.057 -1.198 1.00 0.19 C ATOM 296 O MET A 20 2.971 4.592 -1.682 1.00 0.21 O ATOM 297 CB MET A 20 0.065 6.032 -2.566 1.00 0.33 C ATOM 298 CG MET A 20 1.038 6.645 -3.556 1.00 0.74 C ATOM 299 SD MET A 20 0.302 8.014 -4.471 1.00 1.56 S ATOM 300 CE MET A 20 -1.058 7.170 -5.277 1.00 1.69 C ATOM 0 H MET A 20 -0.938 5.098 -0.450 1.00 0.21 H new ATOM 0 HA MET A 20 0.733 4.001 -2.590 1.00 0.24 H new ATOM 0 HB2 MET A 20 -0.854 5.772 -3.092 1.00 0.33 H new ATOM 0 HB3 MET A 20 -0.196 6.783 -1.820 1.00 0.33 H new ATOM 0 HG2 MET A 20 1.921 6.998 -3.024 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.372 5.880 -4.256 1.00 0.74 H new ATOM 0 HE1 MET A 20 -1.335 7.709 -6.183 1.00 1.69 H new ATOM 0 HE2 MET A 20 -0.754 6.156 -5.536 1.00 1.69 H new ATOM 0 HE3 MET A 20 -1.913 7.132 -4.602 1.00 1.69 H new ATOM 310 N ARG A 21 1.925 5.794 -0.092 1.00 0.20 N ATOM 311 CA ARG A 21 3.132 5.988 0.705 1.00 0.23 C ATOM 312 C ARG A 21 3.655 4.636 1.177 1.00 0.17 C ATOM 313 O ARG A 21 4.863 4.387 1.198 1.00 0.19 O ATOM 314 CB ARG A 21 2.848 6.883 1.916 1.00 0.37 C ATOM 315 CG ARG A 21 4.036 7.003 2.856 1.00 1.22 C ATOM 316 CD ARG A 21 3.689 7.757 4.129 1.00 1.67 C ATOM 317 NE ARG A 21 4.818 7.780 5.056 1.00 2.44 N ATOM 318 CZ ARG A 21 4.714 8.023 6.363 1.00 3.16 C ATOM 319 NH1 ARG A 21 3.529 8.267 6.912 1.00 3.33 N ATOM 320 NH2 ARG A 21 5.802 8.020 7.121 1.00 4.15 N ATOM 0 H ARG A 21 1.096 6.265 0.272 1.00 0.20 H new ATOM 0 HA ARG A 21 3.883 6.477 0.084 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.565 7.876 1.568 1.00 0.37 H new ATOM 0 HB3 ARG A 21 1.996 6.483 2.465 1.00 0.37 H new ATOM 0 HG2 ARG A 21 4.396 6.007 3.113 1.00 1.22 H new ATOM 0 HG3 ARG A 21 4.851 7.514 2.344 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.398 8.778 3.882 1.00 1.67 H new ATOM 0 HD3 ARG A 21 2.830 7.288 4.610 1.00 1.67 H new ATOM 0 HE ARG A 21 5.748 7.598 4.678 1.00 2.44 H new ATOM 0 HH11 ARG A 21 2.689 8.269 6.333 1.00 3.33 H new ATOM 0 HH12 ARG A 21 3.459 8.452 7.913 1.00 3.33 H new ATOM 0 HH21 ARG A 21 6.714 7.832 6.704 1.00 4.15 H new ATOM 0 HH22 ARG A 21 5.727 8.205 8.121 1.00 4.15 H new ATOM 334 N HIS A 22 2.723 3.765 1.537 1.00 0.17 N ATOM 335 CA HIS A 22 3.044 2.424 1.992 1.00 0.18 C ATOM 336 C HIS A 22 3.794 1.645 0.909 1.00 0.17 C ATOM 337 O HIS A 22 4.834 1.046 1.173 1.00 0.21 O ATOM 338 CB HIS A 22 1.751 1.704 2.384 1.00 0.25 C ATOM 339 CG HIS A 22 1.946 0.311 2.882 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.088 -0.022 4.210 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.988 -0.856 2.197 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.212 -1.350 4.291 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.154 -1.907 3.092 1.00 0.36 N ATOM 0 H HIS A 22 1.724 3.970 1.521 1.00 0.17 H new ATOM 0 HA HIS A 22 3.698 2.487 2.862 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.246 2.285 3.156 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.088 1.678 1.519 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.097 0.630 4.994 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.906 -0.955 1.125 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.342 -1.897 5.213 1.00 0.43 H new ATOM 351 N LEU A 23 3.269 1.675 -0.312 1.00 0.20 N ATOM 352 CA LEU A 23 3.897 0.983 -1.437 1.00 0.26 C ATOM 353 C LEU A 23 5.266 1.582 -1.753 1.00 0.29 C ATOM 354 O LEU A 23 6.194 0.871 -2.134 1.00 0.40 O ATOM 355 CB LEU A 23 2.991 1.035 -2.673 1.00 0.33 C ATOM 356 CG LEU A 23 2.179 -0.236 -2.947 1.00 0.47 C ATOM 357 CD1 LEU A 23 3.105 -1.396 -3.256 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.282 -0.572 -1.768 1.00 1.47 C ATOM 0 H LEU A 23 2.410 2.171 -0.550 1.00 0.20 H new ATOM 0 HA LEU A 23 4.041 -0.060 -1.154 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.300 1.870 -2.561 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.608 1.247 -3.546 1.00 0.33 H new ATOM 0 HG LEU A 23 1.544 -0.055 -3.814 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.514 -2.292 -3.448 1.00 1.28 H new ATOM 0 HD12 LEU A 23 3.703 -1.160 -4.136 1.00 1.28 H new ATOM 0 HD13 LEU A 23 3.764 -1.572 -2.406 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.717 -1.478 -1.987 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.893 -0.732 -0.880 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.592 0.252 -1.590 1.00 1.47 H new ATOM 370 N GLU A 24 5.392 2.890 -1.566 1.00 0.28 N ATOM 371 CA GLU A 24 6.647 3.588 -1.788 1.00 0.39 C ATOM 372 C GLU A 24 7.704 3.151 -0.766 1.00 0.37 C ATOM 373 O GLU A 24 8.904 3.286 -0.994 1.00 0.45 O ATOM 374 CB GLU A 24 6.400 5.091 -1.686 1.00 0.54 C ATOM 375 CG GLU A 24 7.583 5.940 -2.094 1.00 1.05 C ATOM 376 CD GLU A 24 7.914 5.818 -3.567 1.00 1.60 C ATOM 377 OE1 GLU A 24 8.674 4.897 -3.934 1.00 1.84 O ATOM 378 OE2 GLU A 24 7.411 6.629 -4.369 1.00 2.46 O ATOM 0 H GLU A 24 4.629 3.493 -1.257 1.00 0.28 H new ATOM 0 HA GLU A 24 7.024 3.342 -2.781 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.546 5.351 -2.312 1.00 0.54 H new ATOM 0 HB3 GLU A 24 6.128 5.335 -0.659 1.00 0.54 H new ATOM 0 HG2 GLU A 24 7.374 6.984 -1.859 1.00 1.05 H new ATOM 0 HG3 GLU A 24 8.453 5.649 -1.506 1.00 1.05 H new ATOM 385 N THR A 25 7.247 2.605 0.351 1.00 0.40 N ATOM 386 CA THR A 25 8.141 2.185 1.423 1.00 0.49 C ATOM 387 C THR A 25 8.416 0.677 1.341 1.00 0.46 C ATOM 388 O THR A 25 9.152 0.114 2.153 1.00 0.67 O ATOM 389 CB THR A 25 7.537 2.545 2.799 1.00 0.70 C ATOM 390 OG1 THR A 25 7.040 3.891 2.764 1.00 1.15 O ATOM 391 CG2 THR A 25 8.571 2.425 3.913 1.00 1.30 C ATOM 0 H THR A 25 6.258 2.441 0.540 1.00 0.40 H new ATOM 0 HA THR A 25 9.087 2.714 1.306 1.00 0.49 H new ATOM 0 HB THR A 25 6.728 1.844 3.005 1.00 0.70 H new ATOM 0 HG1 THR A 25 6.184 3.911 2.287 1.00 1.15 H new ATOM 0 HG21 THR A 25 8.111 2.686 4.866 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.941 1.401 3.957 1.00 1.30 H new ATOM 0 HG23 THR A 25 9.401 3.103 3.713 1.00 1.30 H new ATOM 399 N HIS A 26 7.826 0.021 0.346 1.00 0.43 N ATOM 400 CA HIS A 26 7.996 -1.420 0.191 1.00 0.55 C ATOM 401 C HIS A 26 9.345 -1.767 -0.431 1.00 0.73 C ATOM 402 O HIS A 26 9.913 -2.826 -0.148 1.00 0.98 O ATOM 403 CB HIS A 26 6.857 -2.026 -0.633 1.00 0.96 C ATOM 404 CG HIS A 26 5.846 -2.734 0.215 1.00 0.62 C ATOM 405 ND1 HIS A 26 5.937 -4.070 0.556 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.733 -2.268 0.843 1.00 0.56 C ATOM 407 CE1 HIS A 26 4.903 -4.358 1.361 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.169 -3.312 1.566 1.00 0.59 N ATOM 0 H HIS A 26 7.232 0.459 -0.358 1.00 0.43 H new ATOM 0 HA HIS A 26 7.968 -1.854 1.191 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.362 -1.236 -1.198 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.271 -2.726 -1.359 1.00 0.96 H new ATOM 0 HD1 HIS A 26 6.661 -4.721 0.250 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.353 -1.259 0.789 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.709 -5.333 1.782 1.00 0.57 H new ATOM 416 N ASP A 27 9.870 -0.882 -1.264 1.00 0.95 N ATOM 417 CA ASP A 27 11.164 -1.129 -1.888 1.00 1.42 C ATOM 418 C ASP A 27 12.234 -0.255 -1.251 1.00 1.74 C ATOM 419 O ASP A 27 12.574 0.808 -1.765 1.00 2.40 O ATOM 420 CB ASP A 27 11.120 -0.882 -3.400 1.00 2.12 C ATOM 421 CG ASP A 27 12.241 -1.601 -4.137 1.00 2.56 C ATOM 422 OD1 ASP A 27 13.430 -1.365 -3.823 1.00 3.02 O ATOM 423 OD2 ASP A 27 11.936 -2.420 -5.031 1.00 2.80 O ATOM 0 H ASP A 27 9.430 0.001 -1.522 1.00 0.95 H new ATOM 0 HA ASP A 27 11.411 -2.178 -1.726 1.00 1.42 H new ATOM 0 HB2 ASP A 27 10.159 -1.215 -3.792 1.00 2.12 H new ATOM 0 HB3 ASP A 27 11.190 0.189 -3.593 1.00 2.12 H new ATOM 428 N THR A 28 12.743 -0.702 -0.113 1.00 2.20 N ATOM 429 CA THR A 28 13.836 -0.017 0.556 1.00 3.03 C ATOM 430 C THR A 28 15.145 -0.760 0.318 1.00 3.69 C ATOM 431 O THR A 28 16.139 -0.551 1.012 1.00 4.41 O ATOM 432 CB THR A 28 13.570 0.115 2.066 1.00 3.81 C ATOM 433 OG1 THR A 28 13.027 -1.110 2.573 1.00 4.21 O ATOM 434 CG2 THR A 28 12.608 1.259 2.345 1.00 4.36 C ATOM 0 H THR A 28 12.414 -1.540 0.367 1.00 2.20 H new ATOM 0 HA THR A 28 13.912 0.986 0.137 1.00 3.03 H new ATOM 0 HB THR A 28 14.515 0.327 2.566 1.00 3.81 H new ATOM 0 HG1 THR A 28 12.861 -1.021 3.535 1.00 4.21 H new ATOM 0 HG21 THR A 28 12.434 1.334 3.418 1.00 4.36 H new ATOM 0 HG22 THR A 28 13.037 2.192 1.981 1.00 4.36 H new ATOM 0 HG23 THR A 28 11.662 1.071 1.836 1.00 4.36 H new ATOM 442 N ASP A 29 15.126 -1.638 -0.676 1.00 3.99 N ATOM 443 CA ASP A 29 16.304 -2.411 -1.044 1.00 5.06 C ATOM 444 C ASP A 29 17.246 -1.551 -1.869 1.00 5.80 C ATOM 445 O ASP A 29 18.467 -1.625 -1.718 1.00 6.77 O ATOM 446 CB ASP A 29 15.906 -3.659 -1.837 1.00 5.65 C ATOM 447 CG ASP A 29 15.202 -4.702 -0.990 1.00 6.63 C ATOM 448 OD1 ASP A 29 13.987 -4.547 -0.733 1.00 7.36 O ATOM 449 OD2 ASP A 29 15.857 -5.680 -0.576 1.00 6.90 O ATOM 0 H ASP A 29 14.302 -1.833 -1.245 1.00 3.99 H new ATOM 0 HA ASP A 29 16.810 -2.729 -0.132 1.00 5.06 H new ATOM 0 HB2 ASP A 29 15.253 -3.367 -2.660 1.00 5.65 H new ATOM 0 HB3 ASP A 29 16.799 -4.101 -2.280 1.00 5.65 H new ATOM 454 N LYS A 30 16.665 -0.737 -2.740 1.00 5.65 N ATOM 455 CA LYS A 30 17.430 0.181 -3.573 1.00 6.65 C ATOM 456 C LYS A 30 16.546 1.334 -4.045 1.00 6.77 C ATOM 457 O LYS A 30 16.321 1.470 -5.261 1.00 7.10 O ATOM 458 CB LYS A 30 18.078 -0.558 -4.763 1.00 7.27 C ATOM 459 CG LYS A 30 17.288 -1.754 -5.294 1.00 7.84 C ATOM 460 CD LYS A 30 16.030 -1.346 -6.044 1.00 8.60 C ATOM 461 CE LYS A 30 15.220 -2.556 -6.479 1.00 9.13 C ATOM 462 NZ LYS A 30 14.748 -3.352 -5.315 1.00 9.31 N ATOM 0 H LYS A 30 15.657 -0.694 -2.889 1.00 5.65 H new ATOM 0 HA LYS A 30 18.238 0.599 -2.973 1.00 6.65 H new ATOM 0 HB2 LYS A 30 18.221 0.153 -5.577 1.00 7.27 H new ATOM 0 HB3 LYS A 30 19.068 -0.901 -4.462 1.00 7.27 H new ATOM 0 HG2 LYS A 30 17.926 -2.339 -5.956 1.00 7.84 H new ATOM 0 HG3 LYS A 30 17.014 -2.401 -4.461 1.00 7.84 H new ATOM 0 HD2 LYS A 30 15.418 -0.707 -5.408 1.00 8.60 H new ATOM 0 HD3 LYS A 30 16.303 -0.756 -6.919 1.00 8.60 H new ATOM 0 HE2 LYS A 30 14.363 -2.227 -7.066 1.00 9.13 H new ATOM 0 HE3 LYS A 30 15.828 -3.186 -7.128 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 13.946 -3.947 -5.604 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 15.521 -3.957 -4.971 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 14.447 -2.710 -4.555 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.214 -3.551 1.830 1.00 0.47 ZN