USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 201 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 29 ZNZN :(H bumps) USER MOD Set 1.1: A 1 SER N :NH3+ -157:sc= 2.03 (180deg=0.0893) USER MOD Set 1.2: A 12 GLN : amide:sc= 0.952 K(o=3,f=-11!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.006 USER MOD Single : A 2 SER OG : rot -43:sc= 0.298 USER MOD Single : A 5 CYS SG : rot 180:sc= -1.33 USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= 1.13 (180deg=0.859) USER MOD Single : A 10 GLN : amide:sc=-0.00941 X(o=-0.0094,f=-0.34) USER MOD Single : A 11 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 MET CE :methyl 162:sc= -0.152 (180deg=-0.646) USER MOD Single : A 18 THR OG1 : rot 57:sc= 0.748 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 MET CE :methyl 161:sc= -0.231 (180deg=-0.917) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.751 -7.513 1.316 1.00 4.45 N ATOM 2 CA SER A 1 -9.120 -8.048 -0.012 1.00 4.19 C ATOM 3 C SER A 1 -10.167 -7.163 -0.696 1.00 3.30 C ATOM 4 O SER A 1 -10.368 -7.243 -1.911 1.00 3.53 O ATOM 5 CB SER A 1 -9.628 -9.479 0.150 1.00 4.69 C ATOM 6 OG SER A 1 -10.257 -9.648 1.411 1.00 5.08 O ATOM 0 H1 SER A 1 -7.811 -7.867 1.584 1.00 4.45 H new ATOM 0 H2 SER A 1 -8.732 -6.474 1.279 1.00 4.45 H new ATOM 0 H3 SER A 1 -9.451 -7.821 2.021 1.00 4.45 H new ATOM 0 HA SER A 1 -8.239 -8.051 -0.653 1.00 4.19 H new ATOM 0 HB2 SER A 1 -10.333 -9.712 -0.648 1.00 4.69 H new ATOM 0 HB3 SER A 1 -8.797 -10.178 0.056 1.00 4.69 H new ATOM 0 HG SER A 1 -10.577 -10.570 1.496 1.00 5.08 H new ATOM 14 N SER A 2 -10.828 -6.323 0.087 1.00 2.89 N ATOM 15 CA SER A 2 -11.719 -5.302 -0.447 1.00 2.64 C ATOM 16 C SER A 2 -11.021 -3.950 -0.336 1.00 1.92 C ATOM 17 O SER A 2 -11.642 -2.887 -0.379 1.00 2.50 O ATOM 18 CB SER A 2 -13.040 -5.308 0.331 1.00 3.50 C ATOM 19 OG SER A 2 -14.016 -4.477 -0.279 1.00 4.23 O ATOM 0 H SER A 2 -10.763 -6.329 1.105 1.00 2.89 H new ATOM 0 HA SER A 2 -11.948 -5.502 -1.494 1.00 2.64 H new ATOM 0 HB2 SER A 2 -13.420 -6.328 0.394 1.00 3.50 H new ATOM 0 HB3 SER A 2 -12.862 -4.970 1.352 1.00 3.50 H new ATOM 0 HG SER A 2 -13.600 -3.635 -0.560 1.00 4.23 H new ATOM 25 N ASP A 3 -9.703 -4.018 -0.213 1.00 1.30 N ATOM 26 CA ASP A 3 -8.886 -2.843 0.035 1.00 1.05 C ATOM 27 C ASP A 3 -7.949 -2.601 -1.139 1.00 0.83 C ATOM 28 O ASP A 3 -8.072 -3.235 -2.188 1.00 1.24 O ATOM 29 CB ASP A 3 -8.044 -3.036 1.301 1.00 1.56 C ATOM 30 CG ASP A 3 -8.777 -3.778 2.399 1.00 2.25 C ATOM 31 OD1 ASP A 3 -9.541 -3.129 3.149 1.00 2.85 O ATOM 32 OD2 ASP A 3 -8.606 -5.004 2.522 1.00 2.59 O ATOM 0 H ASP A 3 -9.173 -4.887 -0.282 1.00 1.30 H new ATOM 0 HA ASP A 3 -9.550 -1.988 0.163 1.00 1.05 H new ATOM 0 HB2 ASP A 3 -7.136 -3.583 1.046 1.00 1.56 H new ATOM 0 HB3 ASP A 3 -7.734 -2.060 1.675 1.00 1.56 H new ATOM 37 N PHE A 4 -7.009 -1.694 -0.950 1.00 0.35 N ATOM 38 CA PHE A 4 -5.972 -1.443 -1.931 1.00 0.34 C ATOM 39 C PHE A 4 -4.672 -2.085 -1.448 1.00 0.40 C ATOM 40 O PHE A 4 -4.152 -1.725 -0.390 1.00 0.69 O ATOM 41 CB PHE A 4 -5.788 0.064 -2.130 1.00 0.43 C ATOM 42 CG PHE A 4 -7.052 0.777 -2.528 1.00 0.44 C ATOM 43 CD1 PHE A 4 -7.392 0.919 -3.863 1.00 0.69 C ATOM 44 CD2 PHE A 4 -7.891 1.315 -1.567 1.00 0.47 C ATOM 45 CE1 PHE A 4 -8.551 1.572 -4.232 1.00 0.75 C ATOM 46 CE2 PHE A 4 -9.053 1.972 -1.929 1.00 0.58 C ATOM 47 CZ PHE A 4 -9.380 2.105 -3.264 1.00 0.63 C ATOM 0 H PHE A 4 -6.943 -1.113 -0.115 1.00 0.35 H new ATOM 0 HA PHE A 4 -6.256 -1.877 -2.890 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.410 0.501 -1.206 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -5.030 0.231 -2.895 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -6.742 0.514 -4.625 1.00 0.69 H new ATOM 0 HD2 PHE A 4 -7.635 1.221 -0.522 1.00 0.47 H new ATOM 0 HE1 PHE A 4 -8.809 1.666 -5.276 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -9.703 2.380 -1.169 1.00 0.58 H new ATOM 0 HZ PHE A 4 -10.282 2.625 -3.551 1.00 0.63 H new ATOM 57 N CYS A 5 -4.156 -3.037 -2.206 1.00 0.23 N ATOM 58 CA CYS A 5 -3.020 -3.830 -1.755 1.00 0.22 C ATOM 59 C CYS A 5 -1.702 -3.333 -2.342 1.00 0.22 C ATOM 60 O CYS A 5 -1.641 -2.866 -3.480 1.00 0.25 O ATOM 61 CB CYS A 5 -3.228 -5.300 -2.118 1.00 0.25 C ATOM 62 SG CYS A 5 -4.620 -6.088 -1.270 1.00 1.61 S ATOM 0 H CYS A 5 -4.502 -3.281 -3.134 1.00 0.23 H new ATOM 0 HA CYS A 5 -2.959 -3.723 -0.672 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -3.382 -5.378 -3.194 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -2.317 -5.852 -1.886 1.00 0.25 H new ATOM 0 HG CYS A 5 -4.712 -7.329 -1.647 1.00 1.61 H new ATOM 68 N CYS A 6 -0.655 -3.425 -1.535 1.00 0.22 N ATOM 69 CA CYS A 6 0.696 -3.118 -1.976 1.00 0.24 C ATOM 70 C CYS A 6 1.249 -4.291 -2.779 1.00 0.30 C ATOM 71 O CYS A 6 1.369 -5.396 -2.256 1.00 0.36 O ATOM 72 CB CYS A 6 1.592 -2.841 -0.765 1.00 0.26 C ATOM 73 SG CYS A 6 3.320 -2.478 -1.168 1.00 0.37 S ATOM 0 H CYS A 6 -0.719 -3.714 -0.559 1.00 0.22 H new ATOM 0 HA CYS A 6 0.676 -2.229 -2.607 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.178 -1.999 -0.209 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.562 -3.706 -0.103 1.00 0.26 H new ATOM 78 N PRO A 7 1.606 -4.070 -4.050 1.00 0.39 N ATOM 79 CA PRO A 7 2.038 -5.146 -4.956 1.00 0.51 C ATOM 80 C PRO A 7 3.456 -5.651 -4.671 1.00 0.62 C ATOM 81 O PRO A 7 4.121 -6.184 -5.559 1.00 0.89 O ATOM 82 CB PRO A 7 1.976 -4.479 -6.331 1.00 0.60 C ATOM 83 CG PRO A 7 2.226 -3.037 -6.062 1.00 0.61 C ATOM 84 CD PRO A 7 1.606 -2.755 -4.720 1.00 0.48 C ATOM 0 HA PRO A 7 1.412 -6.032 -4.853 1.00 0.51 H new ATOM 0 HB2 PRO A 7 2.726 -4.892 -7.006 1.00 0.60 H new ATOM 0 HB3 PRO A 7 1.005 -4.632 -6.802 1.00 0.60 H new ATOM 0 HG2 PRO A 7 3.294 -2.821 -6.052 1.00 0.61 H new ATOM 0 HG3 PRO A 7 1.782 -2.412 -6.837 1.00 0.61 H new ATOM 0 HD2 PRO A 7 2.183 -2.020 -4.159 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.596 -2.357 -4.821 1.00 0.48 H new ATOM 92 N LYS A 8 3.911 -5.502 -3.433 1.00 0.50 N ATOM 93 CA LYS A 8 5.255 -5.923 -3.056 1.00 0.67 C ATOM 94 C LYS A 8 5.245 -6.671 -1.726 1.00 0.67 C ATOM 95 O LYS A 8 6.146 -7.457 -1.441 1.00 1.05 O ATOM 96 CB LYS A 8 6.196 -4.715 -2.977 1.00 0.81 C ATOM 97 CG LYS A 8 6.519 -4.106 -4.337 1.00 1.10 C ATOM 98 CD LYS A 8 7.368 -5.044 -5.185 1.00 1.30 C ATOM 99 CE LYS A 8 8.823 -5.057 -4.737 1.00 1.84 C ATOM 100 NZ LYS A 8 9.503 -3.771 -5.042 1.00 2.32 N ATOM 0 H LYS A 8 3.369 -5.092 -2.672 1.00 0.50 H new ATOM 0 HA LYS A 8 5.620 -6.603 -3.826 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.742 -3.952 -2.344 1.00 0.81 H new ATOM 0 HB3 LYS A 8 7.125 -5.019 -2.494 1.00 0.81 H new ATOM 0 HG2 LYS A 8 5.592 -3.878 -4.863 1.00 1.10 H new ATOM 0 HG3 LYS A 8 7.047 -3.163 -4.198 1.00 1.10 H new ATOM 0 HD2 LYS A 8 6.961 -6.054 -5.127 1.00 1.30 H new ATOM 0 HD3 LYS A 8 7.313 -4.738 -6.230 1.00 1.30 H new ATOM 0 HE2 LYS A 8 8.872 -5.250 -3.665 1.00 1.84 H new ATOM 0 HE3 LYS A 8 9.349 -5.873 -5.232 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 10.525 -3.872 -4.881 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 9.333 -3.515 -6.036 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 9.127 -3.024 -4.423 1.00 2.32 H new ATOM 114 N CYS A 9 4.219 -6.440 -0.922 1.00 0.48 N ATOM 115 CA CYS A 9 4.127 -7.060 0.394 1.00 0.43 C ATOM 116 C CYS A 9 2.674 -7.159 0.816 1.00 0.32 C ATOM 117 O CYS A 9 1.798 -6.572 0.179 1.00 0.34 O ATOM 118 CB CYS A 9 4.913 -6.251 1.425 1.00 0.54 C ATOM 119 SG CYS A 9 4.306 -4.550 1.643 1.00 0.50 S ATOM 0 H CYS A 9 3.437 -5.828 -1.156 1.00 0.48 H new ATOM 0 HA CYS A 9 4.555 -8.061 0.338 1.00 0.43 H new ATOM 0 HB2 CYS A 9 4.873 -6.767 2.384 1.00 0.54 H new ATOM 0 HB3 CYS A 9 5.960 -6.217 1.125 1.00 0.54 H new ATOM 124 N GLN A 10 2.419 -7.868 1.903 1.00 0.40 N ATOM 125 CA GLN A 10 1.060 -8.046 2.390 1.00 0.47 C ATOM 126 C GLN A 10 0.586 -6.808 3.149 1.00 0.45 C ATOM 127 O GLN A 10 0.456 -6.811 4.374 1.00 0.71 O ATOM 128 CB GLN A 10 0.947 -9.295 3.274 1.00 0.70 C ATOM 129 CG GLN A 10 1.926 -9.323 4.438 1.00 1.44 C ATOM 130 CD GLN A 10 1.332 -9.957 5.679 1.00 2.30 C ATOM 131 OE1 GLN A 10 0.474 -10.834 5.595 1.00 2.94 O ATOM 132 NE2 GLN A 10 1.780 -9.507 6.843 1.00 3.01 N ATOM 0 H GLN A 10 3.134 -8.330 2.465 1.00 0.40 H new ATOM 0 HA GLN A 10 0.414 -8.185 1.523 1.00 0.47 H new ATOM 0 HB2 GLN A 10 -0.068 -9.359 3.666 1.00 0.70 H new ATOM 0 HB3 GLN A 10 1.107 -10.179 2.657 1.00 0.70 H new ATOM 0 HG2 GLN A 10 2.819 -9.874 4.144 1.00 1.44 H new ATOM 0 HG3 GLN A 10 2.241 -8.305 4.669 1.00 1.44 H new ATOM 0 HE21 GLN A 10 2.493 -8.778 6.868 1.00 3.01 H new ATOM 0 HE22 GLN A 10 1.412 -9.890 7.714 1.00 3.01 H new ATOM 141 N TYR A 11 0.362 -5.733 2.418 1.00 0.25 N ATOM 142 CA TYR A 11 -0.184 -4.522 3.002 1.00 0.23 C ATOM 143 C TYR A 11 -1.476 -4.165 2.296 1.00 0.25 C ATOM 144 O TYR A 11 -1.465 -3.762 1.131 1.00 0.34 O ATOM 145 CB TYR A 11 0.811 -3.362 2.910 1.00 0.23 C ATOM 146 CG TYR A 11 0.354 -2.126 3.656 1.00 0.22 C ATOM 147 CD1 TYR A 11 0.641 -1.953 5.003 1.00 0.31 C ATOM 148 CD2 TYR A 11 -0.355 -1.126 3.003 1.00 0.18 C ATOM 149 CE1 TYR A 11 0.235 -0.817 5.678 1.00 0.34 C ATOM 150 CE2 TYR A 11 -0.766 0.011 3.672 1.00 0.20 C ATOM 151 CZ TYR A 11 -0.504 0.127 5.042 1.00 0.26 C ATOM 152 OH TYR A 11 -0.866 1.296 5.675 1.00 0.31 O ATOM 0 H TYR A 11 0.550 -5.673 1.417 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.381 -4.703 4.059 1.00 0.23 H new ATOM 0 HB2 TYR A 11 1.773 -3.684 3.308 1.00 0.23 H new ATOM 0 HB3 TYR A 11 0.969 -3.109 1.862 1.00 0.23 H new ATOM 0 HD1 TYR A 11 1.190 -2.718 5.532 1.00 0.31 H new ATOM 0 HD2 TYR A 11 -0.589 -1.239 1.955 1.00 0.18 H new ATOM 0 HE1 TYR A 11 0.507 -0.680 6.714 1.00 0.34 H new ATOM 0 HE2 TYR A 11 -1.282 0.800 3.145 1.00 0.20 H new ATOM 0 HH TYR A 11 -0.183 1.535 6.336 1.00 0.31 H new ATOM 162 N GLN A 12 -2.582 -4.340 2.993 1.00 0.34 N ATOM 163 CA GLN A 12 -3.892 -4.068 2.430 1.00 0.43 C ATOM 164 C GLN A 12 -4.485 -2.814 3.064 1.00 0.37 C ATOM 165 O GLN A 12 -5.051 -2.865 4.158 1.00 0.70 O ATOM 166 CB GLN A 12 -4.817 -5.267 2.654 1.00 0.70 C ATOM 167 CG GLN A 12 -4.199 -6.594 2.239 1.00 1.09 C ATOM 168 CD GLN A 12 -5.127 -7.772 2.458 1.00 1.61 C ATOM 169 OE1 GLN A 12 -6.346 -7.642 2.376 1.00 2.41 O ATOM 170 NE2 GLN A 12 -4.558 -8.929 2.756 1.00 2.14 N ATOM 0 H GLN A 12 -2.600 -4.672 3.957 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.790 -3.900 1.358 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -5.088 -5.315 3.709 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -5.740 -5.114 2.094 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -3.923 -6.547 1.186 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -3.280 -6.753 2.803 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -3.542 -8.997 2.815 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -5.135 -9.752 2.927 1.00 2.14 H new ATOM 179 N ALA A 13 -4.328 -1.689 2.378 1.00 0.18 N ATOM 180 CA ALA A 13 -4.789 -0.403 2.883 1.00 0.17 C ATOM 181 C ALA A 13 -6.219 -0.136 2.439 1.00 0.19 C ATOM 182 O ALA A 13 -6.526 -0.210 1.253 1.00 0.27 O ATOM 183 CB ALA A 13 -3.881 0.713 2.398 1.00 0.30 C ATOM 0 H ALA A 13 -3.881 -1.642 1.462 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.760 -0.434 3.972 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -4.239 1.667 2.784 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.866 0.536 2.753 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -3.885 0.738 1.308 1.00 0.30 H new ATOM 189 N PRO A 14 -7.114 0.187 3.382 1.00 0.18 N ATOM 190 CA PRO A 14 -8.520 0.461 3.077 1.00 0.22 C ATOM 191 C PRO A 14 -8.682 1.798 2.363 1.00 0.17 C ATOM 192 O PRO A 14 -9.631 2.009 1.609 1.00 0.23 O ATOM 193 CB PRO A 14 -9.195 0.503 4.458 1.00 0.33 C ATOM 194 CG PRO A 14 -8.175 -0.021 5.416 1.00 0.62 C ATOM 195 CD PRO A 14 -6.844 0.319 4.816 1.00 0.24 C ATOM 0 HA PRO A 14 -8.952 -0.287 2.412 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -9.493 1.519 4.719 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -10.098 -0.108 4.473 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -8.290 0.436 6.399 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -8.281 -1.098 5.551 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -6.523 1.327 5.080 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -6.061 -0.362 5.148 1.00 0.24 H new ATOM 203 N ASP A 15 -7.741 2.693 2.617 1.00 0.16 N ATOM 204 CA ASP A 15 -7.732 4.011 1.998 1.00 0.20 C ATOM 205 C ASP A 15 -6.648 4.079 0.928 1.00 0.16 C ATOM 206 O ASP A 15 -5.509 3.673 1.170 1.00 0.16 O ATOM 207 CB ASP A 15 -7.505 5.080 3.067 1.00 0.33 C ATOM 208 CG ASP A 15 -7.289 6.461 2.491 1.00 1.02 C ATOM 209 OD1 ASP A 15 -8.285 7.111 2.116 1.00 1.15 O ATOM 210 OD2 ASP A 15 -6.123 6.896 2.391 1.00 1.98 O ATOM 0 H ASP A 15 -6.963 2.528 3.256 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.695 4.193 1.521 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -8.364 5.103 3.737 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -6.639 4.805 3.669 1.00 0.33 H new ATOM 215 N MET A 16 -6.998 4.591 -0.249 1.00 0.21 N ATOM 216 CA MET A 16 -6.082 4.589 -1.389 1.00 0.24 C ATOM 217 C MET A 16 -4.880 5.499 -1.153 1.00 0.18 C ATOM 218 O MET A 16 -3.750 5.134 -1.483 1.00 0.24 O ATOM 219 CB MET A 16 -6.807 4.999 -2.672 1.00 0.36 C ATOM 220 CG MET A 16 -5.930 4.926 -3.911 1.00 0.43 C ATOM 221 SD MET A 16 -6.816 5.352 -5.421 1.00 1.27 S ATOM 222 CE MET A 16 -7.301 7.038 -5.058 1.00 1.96 C ATOM 0 H MET A 16 -7.907 5.012 -0.439 1.00 0.21 H new ATOM 0 HA MET A 16 -5.714 3.569 -1.501 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.675 4.354 -2.812 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.181 6.017 -2.560 1.00 0.36 H new ATOM 0 HG2 MET A 16 -5.082 5.600 -3.790 1.00 0.43 H new ATOM 0 HG3 MET A 16 -5.525 3.918 -4.005 1.00 0.43 H new ATOM 0 HE1 MET A 16 -7.568 7.547 -5.984 1.00 1.96 H new ATOM 0 HE2 MET A 16 -8.159 7.033 -4.386 1.00 1.96 H new ATOM 0 HE3 MET A 16 -6.471 7.561 -4.583 1.00 1.96 H new ATOM 232 N ASP A 17 -5.117 6.678 -0.584 1.00 0.19 N ATOM 233 CA ASP A 17 -4.023 7.604 -0.276 1.00 0.29 C ATOM 234 C ASP A 17 -3.039 6.949 0.676 1.00 0.21 C ATOM 235 O ASP A 17 -1.828 7.021 0.481 1.00 0.19 O ATOM 236 CB ASP A 17 -4.538 8.904 0.350 1.00 0.49 C ATOM 237 CG ASP A 17 -5.275 9.791 -0.629 1.00 1.32 C ATOM 238 OD1 ASP A 17 -4.615 10.448 -1.461 1.00 1.42 O ATOM 239 OD2 ASP A 17 -6.521 9.851 -0.556 1.00 2.25 O ATOM 0 H ASP A 17 -6.045 7.015 -0.328 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.529 7.848 -1.216 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.202 8.661 1.180 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -3.696 9.456 0.767 1.00 0.49 H new ATOM 244 N THR A 18 -3.581 6.296 1.695 1.00 0.20 N ATOM 245 CA THR A 18 -2.791 5.556 2.667 1.00 0.21 C ATOM 246 C THR A 18 -1.866 4.558 1.971 1.00 0.15 C ATOM 247 O THR A 18 -0.690 4.442 2.321 1.00 0.17 O ATOM 248 CB THR A 18 -3.717 4.820 3.657 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.565 5.773 4.317 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.925 4.032 4.693 1.00 0.40 C ATOM 0 H THR A 18 -4.585 6.265 1.871 1.00 0.20 H new ATOM 0 HA THR A 18 -2.175 6.267 3.218 1.00 0.21 H new ATOM 0 HB THR A 18 -4.320 4.110 3.091 1.00 0.30 H new ATOM 0 HG1 THR A 18 -5.065 6.284 3.647 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.614 3.528 5.371 1.00 0.40 H new ATOM 0 HG22 THR A 18 -2.304 3.291 4.190 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.290 4.712 5.260 1.00 0.40 H new ATOM 258 N LEU A 19 -2.394 3.856 0.969 1.00 0.13 N ATOM 259 CA LEU A 19 -1.590 2.922 0.193 1.00 0.17 C ATOM 260 C LEU A 19 -0.479 3.659 -0.544 1.00 0.15 C ATOM 261 O LEU A 19 0.680 3.267 -0.472 1.00 0.19 O ATOM 262 CB LEU A 19 -2.445 2.154 -0.820 1.00 0.24 C ATOM 263 CG LEU A 19 -1.656 1.167 -1.688 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.136 0.010 -0.849 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.505 0.665 -2.844 1.00 0.41 C ATOM 0 H LEU A 19 -3.370 3.918 0.679 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.155 2.209 0.893 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.221 1.609 -0.284 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -2.949 2.870 -1.470 1.00 0.24 H new ATOM 0 HG LEU A 19 -0.798 1.692 -2.107 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -0.579 -0.679 -1.484 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.480 0.393 -0.067 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -1.975 -0.515 -0.393 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -1.924 -0.034 -3.446 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.389 0.160 -2.454 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -2.812 1.508 -3.463 1.00 0.41 H new ATOM 277 N GLN A 20 -0.841 4.730 -1.243 1.00 0.14 N ATOM 278 CA GLN A 20 0.122 5.499 -2.026 1.00 0.19 C ATOM 279 C GLN A 20 1.244 6.040 -1.144 1.00 0.14 C ATOM 280 O GLN A 20 2.410 6.027 -1.539 1.00 0.16 O ATOM 281 CB GLN A 20 -0.583 6.634 -2.772 1.00 0.30 C ATOM 282 CG GLN A 20 -1.508 6.137 -3.870 1.00 1.22 C ATOM 283 CD GLN A 20 -2.162 7.261 -4.655 1.00 1.62 C ATOM 284 OE1 GLN A 20 -3.252 7.718 -4.318 1.00 2.27 O ATOM 285 NE2 GLN A 20 -1.494 7.722 -5.702 1.00 2.07 N ATOM 0 H GLN A 20 -1.796 5.086 -1.284 1.00 0.14 H new ATOM 0 HA GLN A 20 0.573 4.832 -2.760 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -1.158 7.227 -2.061 1.00 0.30 H new ATOM 0 HB3 GLN A 20 0.166 7.296 -3.207 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -0.942 5.506 -4.555 1.00 1.22 H new ATOM 0 HG3 GLN A 20 -2.284 5.512 -3.428 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -0.592 7.316 -5.950 1.00 2.07 H new ATOM 0 HE22 GLN A 20 -1.882 8.483 -6.260 1.00 2.07 H new ATOM 294 N ILE A 21 0.892 6.496 0.054 1.00 0.12 N ATOM 295 CA ILE A 21 1.889 6.928 1.028 1.00 0.14 C ATOM 296 C ILE A 21 2.799 5.759 1.393 1.00 0.09 C ATOM 297 O ILE A 21 4.027 5.870 1.333 1.00 0.12 O ATOM 298 CB ILE A 21 1.232 7.483 2.315 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.307 8.656 1.975 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.299 7.916 3.317 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.450 9.197 3.168 1.00 0.36 C ATOM 0 H ILE A 21 -0.073 6.576 0.373 1.00 0.12 H new ATOM 0 HA ILE A 21 2.470 7.728 0.570 1.00 0.14 H new ATOM 0 HB ILE A 21 0.636 6.691 2.770 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.899 9.459 1.536 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.408 8.336 1.217 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.819 8.303 4.215 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.921 7.060 3.579 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.920 8.694 2.873 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.084 10.025 2.851 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.069 8.408 3.594 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.258 9.548 3.919 1.00 0.36 H new ATOM 313 N HIS A 22 2.181 4.634 1.742 1.00 0.09 N ATOM 314 CA HIS A 22 2.916 3.420 2.073 1.00 0.10 C ATOM 315 C HIS A 22 3.852 3.019 0.938 1.00 0.11 C ATOM 316 O HIS A 22 5.008 2.697 1.174 1.00 0.19 O ATOM 317 CB HIS A 22 1.950 2.267 2.382 1.00 0.16 C ATOM 318 CG HIS A 22 2.628 0.927 2.479 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.217 0.437 3.624 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.815 -0.024 1.527 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.728 -0.768 3.343 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.510 -1.097 2.080 1.00 0.28 N ATOM 0 H HIS A 22 1.167 4.539 1.803 1.00 0.09 H new ATOM 0 HA HIS A 22 3.514 3.628 2.960 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.437 2.475 3.321 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.187 2.224 1.605 1.00 0.16 H new ATOM 0 HD1 HIS A 22 3.257 0.909 4.527 1.00 0.26 H new ATOM 0 HD2 HIS A 22 2.478 0.042 0.503 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.250 -1.391 4.054 1.00 0.30 H new ATOM 330 N VAL A 23 3.348 3.030 -0.291 1.00 0.11 N ATOM 331 CA VAL A 23 4.138 2.606 -1.440 1.00 0.15 C ATOM 332 C VAL A 23 5.375 3.491 -1.604 1.00 0.15 C ATOM 333 O VAL A 23 6.447 3.008 -1.956 1.00 0.21 O ATOM 334 CB VAL A 23 3.304 2.612 -2.745 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.165 2.232 -3.939 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.115 1.665 -2.632 1.00 0.23 C ATOM 0 H VAL A 23 2.399 3.327 -0.517 1.00 0.11 H new ATOM 0 HA VAL A 23 4.457 1.581 -1.251 1.00 0.15 H new ATOM 0 HB VAL A 23 2.928 3.624 -2.897 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.557 2.243 -4.844 1.00 0.24 H new ATOM 0 HG12 VAL A 23 4.981 2.947 -4.041 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.574 1.233 -3.789 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.544 1.686 -3.560 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.473 0.652 -2.449 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.477 1.979 -1.806 1.00 0.23 H new ATOM 346 N MET A 24 5.233 4.780 -1.305 1.00 0.13 N ATOM 347 CA MET A 24 6.360 5.709 -1.381 1.00 0.18 C ATOM 348 C MET A 24 7.411 5.377 -0.324 1.00 0.15 C ATOM 349 O MET A 24 8.601 5.635 -0.513 1.00 0.27 O ATOM 350 CB MET A 24 5.892 7.155 -1.218 1.00 0.28 C ATOM 351 CG MET A 24 5.051 7.663 -2.377 1.00 0.40 C ATOM 352 SD MET A 24 4.592 9.398 -2.189 1.00 1.24 S ATOM 353 CE MET A 24 6.206 10.181 -2.164 1.00 2.10 C ATOM 0 H MET A 24 4.354 5.204 -1.009 1.00 0.13 H new ATOM 0 HA MET A 24 6.811 5.601 -2.368 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.313 7.238 -0.298 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.764 7.799 -1.105 1.00 0.28 H new ATOM 0 HG2 MET A 24 5.605 7.536 -3.307 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.148 7.058 -2.459 1.00 0.40 H new ATOM 0 HE1 MET A 24 6.099 11.242 -2.391 1.00 2.10 H new ATOM 0 HE2 MET A 24 6.652 10.064 -1.176 1.00 2.10 H new ATOM 0 HE3 MET A 24 6.849 9.713 -2.910 1.00 2.10 H new ATOM 363 N GLU A 25 6.966 4.815 0.795 1.00 0.14 N ATOM 364 CA GLU A 25 7.882 4.336 1.826 1.00 0.22 C ATOM 365 C GLU A 25 8.423 2.963 1.439 1.00 0.19 C ATOM 366 O GLU A 25 9.542 2.590 1.783 1.00 0.39 O ATOM 367 CB GLU A 25 7.159 4.215 3.168 1.00 0.42 C ATOM 368 CG GLU A 25 6.394 5.458 3.583 1.00 1.15 C ATOM 369 CD GLU A 25 5.629 5.251 4.873 1.00 1.77 C ATOM 370 OE1 GLU A 25 4.485 4.761 4.822 1.00 2.18 O ATOM 371 OE2 GLU A 25 6.182 5.564 5.948 1.00 2.49 O ATOM 0 H GLU A 25 5.978 4.680 1.012 1.00 0.14 H new ATOM 0 HA GLU A 25 8.700 5.050 1.916 1.00 0.22 H new ATOM 0 HB2 GLU A 25 6.465 3.376 3.118 1.00 0.42 H new ATOM 0 HB3 GLU A 25 7.890 3.979 3.941 1.00 0.42 H new ATOM 0 HG2 GLU A 25 7.090 6.288 3.704 1.00 1.15 H new ATOM 0 HG3 GLU A 25 5.699 5.737 2.791 1.00 1.15 H new ATOM 378 N CYS A 26 7.608 2.231 0.699 1.00 0.18 N ATOM 379 CA CYS A 26 7.863 0.835 0.388 1.00 0.22 C ATOM 380 C CYS A 26 8.488 0.676 -0.997 1.00 0.46 C ATOM 381 O CYS A 26 8.310 -0.351 -1.653 1.00 0.82 O ATOM 382 CB CYS A 26 6.541 0.062 0.460 1.00 0.37 C ATOM 383 SG CYS A 26 6.706 -1.755 0.427 1.00 0.49 S ATOM 0 H CYS A 26 6.744 2.592 0.294 1.00 0.18 H new ATOM 0 HA CYS A 26 8.571 0.438 1.115 1.00 0.22 H new ATOM 0 HB2 CYS A 26 6.020 0.348 1.374 1.00 0.37 H new ATOM 0 HB3 CYS A 26 5.912 0.370 -0.375 1.00 0.37 H new ATOM 388 N ILE A 27 9.218 1.686 -1.445 1.00 1.22 N ATOM 389 CA ILE A 27 9.919 1.592 -2.717 1.00 1.69 C ATOM 390 C ILE A 27 11.203 0.793 -2.532 1.00 2.03 C ATOM 391 O ILE A 27 12.224 1.328 -2.097 1.00 2.64 O ATOM 392 CB ILE A 27 10.255 2.978 -3.311 1.00 2.37 C ATOM 393 CG1 ILE A 27 8.983 3.811 -3.481 1.00 3.14 C ATOM 394 CG2 ILE A 27 10.967 2.817 -4.647 1.00 2.79 C ATOM 395 CD1 ILE A 27 9.233 5.204 -4.023 1.00 4.05 C ATOM 0 H ILE A 27 9.340 2.571 -0.953 1.00 1.22 H new ATOM 0 HA ILE A 27 9.254 1.089 -3.419 1.00 1.69 H new ATOM 0 HB ILE A 27 10.918 3.501 -2.622 1.00 2.37 H new ATOM 0 HG12 ILE A 27 8.303 3.286 -4.152 1.00 3.14 H new ATOM 0 HG13 ILE A 27 8.480 3.891 -2.517 1.00 3.14 H new ATOM 0 HG21 ILE A 27 11.199 3.800 -5.056 1.00 2.79 H new ATOM 0 HG22 ILE A 27 11.891 2.257 -4.502 1.00 2.79 H new ATOM 0 HG23 ILE A 27 10.322 2.278 -5.341 1.00 2.79 H new ATOM 0 HD11 ILE A 27 8.285 5.734 -4.116 1.00 4.05 H new ATOM 0 HD12 ILE A 27 9.887 5.748 -3.341 1.00 4.05 H new ATOM 0 HD13 ILE A 27 9.707 5.134 -5.002 1.00 4.05 H new ATOM 407 N GLU A 28 11.130 -0.496 -2.824 1.00 2.44 N ATOM 408 CA GLU A 28 12.270 -1.380 -2.679 1.00 3.27 C ATOM 409 C GLU A 28 12.609 -2.006 -4.025 1.00 3.84 C ATOM 410 O GLU A 28 13.540 -1.513 -4.690 1.00 4.37 O ATOM 411 CB GLU A 28 11.975 -2.471 -1.644 1.00 4.06 C ATOM 412 CG GLU A 28 13.157 -3.392 -1.364 1.00 4.65 C ATOM 413 CD GLU A 28 14.318 -2.684 -0.694 1.00 5.25 C ATOM 414 OE1 GLU A 28 15.010 -1.890 -1.367 1.00 5.58 O ATOM 415 OE2 GLU A 28 14.552 -2.935 0.509 1.00 5.70 O ATOM 416 OXT GLU A 28 11.924 -2.972 -4.419 1.00 4.23 O ATOM 0 H GLU A 28 10.285 -0.954 -3.165 1.00 2.44 H new ATOM 0 HA GLU A 28 13.124 -0.800 -2.330 1.00 3.27 H new ATOM 0 HB2 GLU A 28 11.666 -1.999 -0.711 1.00 4.06 H new ATOM 0 HB3 GLU A 28 11.134 -3.071 -1.992 1.00 4.06 H new ATOM 0 HG2 GLU A 28 12.826 -4.215 -0.730 1.00 4.65 H new ATOM 0 HG3 GLU A 28 13.499 -3.830 -2.302 1.00 4.65 H new TER 423 GLU A 28 HETATM 424 ZN ZN A 29 4.532 -2.394 0.783 1.00 0.35 ZN