USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.305 K(o=-0.3,f=-1.5) USER MOD Single : A 1 SER N :NH3+ -138:sc= 0.231 (180deg=-0.000473) USER MOD Single : A 1 SER OG : rot 180:sc= 0.122 USER MOD Single : A 5 CYS SG : rot 180:sc= 0.0999 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0152 X(o=-0.015,f=-0.018) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 154:sc= -0.175 (180deg=-0.896) USER MOD Single : A 18 THR OG1 : rot 54:sc= -0.489 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.0125 F(o=-1.4!,f=-0.012) USER MOD Single : A 22 HIS : no HD1:sc= -0.0996 X(o=-0.1,f=-0.57) USER MOD Single : A 24 MET CE :methyl 172:sc= -0.543 (180deg=-0.666) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.117 -2.812 7.116 1.00 3.20 N ATOM 2 CA SER A 1 13.655 -3.265 5.817 1.00 2.99 C ATOM 3 C SER A 1 12.616 -3.108 4.708 1.00 2.52 C ATOM 4 O SER A 1 12.921 -2.614 3.622 1.00 3.05 O ATOM 5 CB SER A 1 14.117 -4.718 5.939 1.00 3.55 C ATOM 6 OG SER A 1 13.251 -5.452 6.793 1.00 4.03 O ATOM 0 H1 SER A 1 13.844 -2.265 7.621 1.00 3.20 H new ATOM 0 H2 SER A 1 12.282 -2.213 6.956 1.00 3.20 H new ATOM 0 H3 SER A 1 12.846 -3.638 7.687 1.00 3.20 H new ATOM 0 HA SER A 1 14.509 -2.643 5.549 1.00 2.99 H new ATOM 0 HB2 SER A 1 14.141 -5.181 4.952 1.00 3.55 H new ATOM 0 HB3 SER A 1 15.134 -4.750 6.330 1.00 3.55 H new ATOM 0 HG SER A 1 13.563 -6.379 6.856 1.00 4.03 H new ATOM 14 N SER A 2 11.389 -3.516 4.985 1.00 2.12 N ATOM 15 CA SER A 2 10.302 -3.338 4.040 1.00 2.22 C ATOM 16 C SER A 2 9.566 -2.044 4.356 1.00 1.61 C ATOM 17 O SER A 2 9.342 -1.726 5.525 1.00 1.98 O ATOM 18 CB SER A 2 9.355 -4.533 4.100 1.00 3.08 C ATOM 19 OG SER A 2 10.046 -5.738 3.806 1.00 3.68 O ATOM 0 H SER A 2 11.122 -3.973 5.857 1.00 2.12 H new ATOM 0 HA SER A 2 10.702 -3.275 3.028 1.00 2.22 H new ATOM 0 HB2 SER A 2 8.906 -4.598 5.091 1.00 3.08 H new ATOM 0 HB3 SER A 2 8.540 -4.393 3.390 1.00 3.08 H new ATOM 0 HG SER A 2 9.422 -6.492 3.851 1.00 3.68 H new ATOM 25 N ASP A 3 9.207 -1.297 3.325 1.00 1.03 N ATOM 26 CA ASP A 3 8.623 0.024 3.518 1.00 0.69 C ATOM 27 C ASP A 3 7.141 -0.070 3.875 1.00 0.55 C ATOM 28 O ASP A 3 6.781 -0.239 5.041 1.00 0.78 O ATOM 29 CB ASP A 3 8.815 0.893 2.271 1.00 1.09 C ATOM 30 CG ASP A 3 10.277 1.098 1.909 1.00 1.57 C ATOM 31 OD1 ASP A 3 10.922 1.997 2.495 1.00 2.06 O ATOM 32 OD2 ASP A 3 10.791 0.360 1.045 1.00 2.14 O ATOM 0 H ASP A 3 9.308 -1.579 2.350 1.00 1.03 H new ATOM 0 HA ASP A 3 9.143 0.494 4.353 1.00 0.69 H new ATOM 0 HB2 ASP A 3 8.300 0.430 1.429 1.00 1.09 H new ATOM 0 HB3 ASP A 3 8.348 1.864 2.436 1.00 1.09 H new ATOM 37 N PHE A 4 6.280 0.019 2.872 1.00 0.35 N ATOM 38 CA PHE A 4 4.843 -0.012 3.101 1.00 0.29 C ATOM 39 C PHE A 4 4.181 -1.054 2.210 1.00 0.35 C ATOM 40 O PHE A 4 3.975 -0.832 1.020 1.00 0.74 O ATOM 41 CB PHE A 4 4.229 1.370 2.850 1.00 0.38 C ATOM 42 CG PHE A 4 4.729 2.435 3.789 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.116 2.640 5.016 1.00 0.56 C ATOM 44 CD2 PHE A 4 5.812 3.229 3.446 1.00 0.44 C ATOM 45 CE1 PHE A 4 4.573 3.617 5.881 1.00 0.63 C ATOM 46 CE2 PHE A 4 6.272 4.208 4.306 1.00 0.49 C ATOM 47 CZ PHE A 4 5.652 4.403 5.525 1.00 0.54 C ATOM 0 H PHE A 4 6.551 0.113 1.893 1.00 0.35 H new ATOM 0 HA PHE A 4 4.669 -0.286 4.142 1.00 0.29 H new ATOM 0 HB2 PHE A 4 4.444 1.672 1.825 1.00 0.38 H new ATOM 0 HB3 PHE A 4 3.145 1.298 2.941 1.00 0.38 H new ATOM 0 HD1 PHE A 4 3.272 2.029 5.299 1.00 0.56 H new ATOM 0 HD2 PHE A 4 6.302 3.081 2.495 1.00 0.44 H new ATOM 0 HE1 PHE A 4 4.087 3.766 6.834 1.00 0.63 H new ATOM 0 HE2 PHE A 4 7.116 4.821 4.025 1.00 0.49 H new ATOM 0 HZ PHE A 4 6.010 5.168 6.198 1.00 0.54 H new ATOM 57 N CYS A 5 3.863 -2.195 2.790 1.00 0.27 N ATOM 58 CA CYS A 5 3.249 -3.282 2.047 1.00 0.27 C ATOM 59 C CYS A 5 1.731 -3.145 2.042 1.00 0.23 C ATOM 60 O CYS A 5 1.149 -2.610 2.986 1.00 0.29 O ATOM 61 CB CYS A 5 3.652 -4.621 2.666 1.00 0.35 C ATOM 62 SG CYS A 5 3.427 -4.699 4.461 1.00 1.48 S ATOM 0 H CYS A 5 4.020 -2.395 3.778 1.00 0.27 H new ATOM 0 HA CYS A 5 3.599 -3.240 1.016 1.00 0.27 H new ATOM 0 HB2 CYS A 5 3.067 -5.415 2.202 1.00 0.35 H new ATOM 0 HB3 CYS A 5 4.698 -4.818 2.432 1.00 0.35 H new ATOM 0 HG CYS A 5 3.792 -5.869 4.894 1.00 1.48 H new ATOM 68 N CYS A 6 1.097 -3.606 0.969 1.00 0.22 N ATOM 69 CA CYS A 6 -0.358 -3.654 0.912 1.00 0.22 C ATOM 70 C CYS A 6 -0.840 -4.947 1.552 1.00 0.21 C ATOM 71 O CYS A 6 -0.642 -6.019 0.988 1.00 0.22 O ATOM 72 CB CYS A 6 -0.868 -3.578 -0.535 1.00 0.23 C ATOM 73 SG CYS A 6 -2.676 -3.562 -0.666 1.00 0.26 S ATOM 0 H CYS A 6 1.566 -3.950 0.131 1.00 0.22 H new ATOM 0 HA CYS A 6 -0.750 -2.793 1.453 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.470 -2.679 -1.005 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.479 -4.429 -1.094 1.00 0.23 H new ATOM 78 N PRO A 7 -1.464 -4.865 2.736 1.00 0.28 N ATOM 79 CA PRO A 7 -1.943 -6.047 3.473 1.00 0.33 C ATOM 80 C PRO A 7 -2.879 -6.915 2.637 1.00 0.33 C ATOM 81 O PRO A 7 -2.886 -8.142 2.752 1.00 0.56 O ATOM 82 CB PRO A 7 -2.696 -5.443 4.661 1.00 0.46 C ATOM 83 CG PRO A 7 -2.102 -4.090 4.842 1.00 0.54 C ATOM 84 CD PRO A 7 -1.742 -3.614 3.464 1.00 0.39 C ATOM 0 HA PRO A 7 -1.124 -6.707 3.759 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -3.766 -5.381 4.461 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -2.574 -6.051 5.557 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -2.811 -3.412 5.317 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -1.222 -4.132 5.484 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -2.557 -3.054 3.006 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -0.873 -2.956 3.480 1.00 0.39 H new ATOM 92 N LYS A 8 -3.647 -6.263 1.777 1.00 0.34 N ATOM 93 CA LYS A 8 -4.613 -6.950 0.929 1.00 0.39 C ATOM 94 C LYS A 8 -3.924 -7.656 -0.242 1.00 0.34 C ATOM 95 O LYS A 8 -4.538 -8.467 -0.933 1.00 0.49 O ATOM 96 CB LYS A 8 -5.637 -5.949 0.385 1.00 0.58 C ATOM 97 CG LYS A 8 -6.300 -5.090 1.454 1.00 0.77 C ATOM 98 CD LYS A 8 -7.086 -5.924 2.451 1.00 1.12 C ATOM 99 CE LYS A 8 -7.815 -5.046 3.456 1.00 1.47 C ATOM 100 NZ LYS A 8 -8.612 -5.854 4.414 1.00 1.51 N ATOM 0 H LYS A 8 -3.620 -5.252 1.647 1.00 0.34 H new ATOM 0 HA LYS A 8 -5.116 -7.701 1.538 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.143 -5.296 -0.335 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.409 -6.495 -0.157 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -5.538 -4.517 1.982 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -6.967 -4.371 0.978 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -7.806 -6.546 1.919 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -6.410 -6.598 2.977 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -7.092 -4.441 4.003 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -8.472 -4.356 2.927 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -9.095 -5.222 5.084 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -9.319 -6.412 3.894 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -7.981 -6.495 4.936 1.00 1.51 H new ATOM 114 N CYS A 9 -2.647 -7.358 -0.457 1.00 0.26 N ATOM 115 CA CYS A 9 -1.930 -7.861 -1.627 1.00 0.33 C ATOM 116 C CYS A 9 -0.537 -8.346 -1.241 1.00 0.38 C ATOM 117 O CYS A 9 -0.231 -8.507 -0.060 1.00 0.41 O ATOM 118 CB CYS A 9 -1.809 -6.755 -2.681 1.00 0.38 C ATOM 119 SG CYS A 9 -3.397 -6.035 -3.213 1.00 0.40 S ATOM 0 H CYS A 9 -2.087 -6.772 0.162 1.00 0.26 H new ATOM 0 HA CYS A 9 -2.493 -8.699 -2.037 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.180 -5.959 -2.283 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -1.297 -7.159 -3.555 1.00 0.38 H new ATOM 124 N GLN A 10 0.296 -8.591 -2.243 1.00 0.49 N ATOM 125 CA GLN A 10 1.695 -8.929 -2.020 1.00 0.57 C ATOM 126 C GLN A 10 2.556 -7.708 -2.325 1.00 0.59 C ATOM 127 O GLN A 10 3.688 -7.585 -1.852 1.00 1.12 O ATOM 128 CB GLN A 10 2.108 -10.099 -2.915 1.00 0.69 C ATOM 129 CG GLN A 10 1.253 -11.344 -2.737 1.00 1.25 C ATOM 130 CD GLN A 10 1.374 -11.948 -1.352 1.00 2.06 C ATOM 131 OE1 GLN A 10 0.613 -11.614 -0.443 1.00 2.89 O ATOM 132 NE2 GLN A 10 2.336 -12.838 -1.182 1.00 2.55 N ATOM 0 H GLN A 10 0.024 -8.562 -3.226 1.00 0.49 H new ATOM 0 HA GLN A 10 1.835 -9.226 -0.981 1.00 0.57 H new ATOM 0 HB2 GLN A 10 2.058 -9.782 -3.957 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.148 -10.352 -2.708 1.00 0.69 H new ATOM 0 HG2 GLN A 10 0.210 -11.093 -2.929 1.00 1.25 H new ATOM 0 HG3 GLN A 10 1.544 -12.088 -3.479 1.00 1.25 H new ATOM 0 HE21 GLN A 10 2.945 -13.086 -1.962 1.00 2.55 H new ATOM 0 HE22 GLN A 10 2.470 -13.277 -0.271 1.00 2.55 H new ATOM 141 N TYR A 11 1.981 -6.816 -3.123 1.00 0.33 N ATOM 142 CA TYR A 11 2.616 -5.569 -3.541 1.00 0.30 C ATOM 143 C TYR A 11 3.120 -4.752 -2.352 1.00 0.26 C ATOM 144 O TYR A 11 2.403 -4.562 -1.363 1.00 0.28 O ATOM 145 CB TYR A 11 1.594 -4.748 -4.330 1.00 0.33 C ATOM 146 CG TYR A 11 2.144 -3.500 -4.985 1.00 0.36 C ATOM 147 CD1 TYR A 11 2.183 -2.297 -4.295 1.00 0.34 C ATOM 148 CD2 TYR A 11 2.653 -3.533 -6.277 1.00 0.45 C ATOM 149 CE1 TYR A 11 2.704 -1.159 -4.875 1.00 0.40 C ATOM 150 CE2 TYR A 11 3.185 -2.400 -6.862 1.00 0.51 C ATOM 151 CZ TYR A 11 3.100 -1.200 -6.218 1.00 0.48 C ATOM 152 OH TYR A 11 3.752 -0.086 -6.725 1.00 0.56 O ATOM 0 H TYR A 11 1.044 -6.940 -3.505 1.00 0.33 H new ATOM 0 HA TYR A 11 3.482 -5.813 -4.156 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.158 -5.383 -5.101 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.785 -4.461 -3.659 1.00 0.33 H new ATOM 0 HD1 TYR A 11 1.799 -2.251 -3.287 1.00 0.34 H new ATOM 0 HD2 TYR A 11 2.633 -4.459 -6.833 1.00 0.45 H new ATOM 0 HE1 TYR A 11 2.805 -0.249 -4.302 1.00 0.40 H new ATOM 0 HE2 TYR A 11 3.667 -2.464 -7.826 1.00 0.51 H new ATOM 0 HH TYR A 11 3.976 -0.238 -7.667 1.00 0.56 H new ATOM 162 N GLN A 12 4.350 -4.272 -2.461 1.00 0.27 N ATOM 163 CA GLN A 12 4.925 -3.386 -1.459 1.00 0.28 C ATOM 164 C GLN A 12 5.334 -2.067 -2.106 1.00 0.28 C ATOM 165 O GLN A 12 5.917 -2.054 -3.188 1.00 0.39 O ATOM 166 CB GLN A 12 6.136 -4.038 -0.790 1.00 0.38 C ATOM 167 CG GLN A 12 5.814 -5.348 -0.090 1.00 1.20 C ATOM 168 CD GLN A 12 7.006 -5.922 0.646 1.00 1.43 C ATOM 169 OE1 GLN A 12 7.228 -5.622 1.817 1.00 1.92 O ATOM 170 NE2 GLN A 12 7.775 -6.757 -0.028 1.00 1.97 N ATOM 0 H GLN A 12 4.974 -4.483 -3.240 1.00 0.27 H new ATOM 0 HA GLN A 12 4.172 -3.194 -0.695 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.903 -4.217 -1.543 1.00 0.38 H new ATOM 0 HB3 GLN A 12 6.558 -3.342 -0.064 1.00 0.38 H new ATOM 0 HG2 GLN A 12 4.998 -5.188 0.615 1.00 1.20 H new ATOM 0 HG3 GLN A 12 5.462 -6.072 -0.825 1.00 1.20 H new ATOM 0 HE21 GLN A 12 7.557 -6.981 -0.999 1.00 1.97 H new ATOM 0 HE22 GLN A 12 8.587 -7.179 0.422 1.00 1.97 H new ATOM 179 N ALA A 13 5.017 -0.964 -1.445 1.00 0.25 N ATOM 180 CA ALA A 13 5.333 0.359 -1.959 1.00 0.27 C ATOM 181 C ALA A 13 6.372 1.042 -1.074 1.00 0.27 C ATOM 182 O ALA A 13 6.426 0.796 0.130 1.00 0.30 O ATOM 183 CB ALA A 13 4.068 1.203 -2.050 1.00 0.30 C ATOM 0 H ALA A 13 4.537 -0.960 -0.545 1.00 0.25 H new ATOM 0 HA ALA A 13 5.753 0.254 -2.959 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.317 2.191 -2.436 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.356 0.721 -2.720 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.624 1.302 -1.059 1.00 0.30 H new ATOM 189 N PRO A 14 7.215 1.905 -1.661 1.00 0.33 N ATOM 190 CA PRO A 14 8.266 2.612 -0.921 1.00 0.36 C ATOM 191 C PRO A 14 7.732 3.789 -0.109 1.00 0.30 C ATOM 192 O PRO A 14 8.444 4.356 0.717 1.00 0.49 O ATOM 193 CB PRO A 14 9.186 3.115 -2.027 1.00 0.52 C ATOM 194 CG PRO A 14 8.291 3.307 -3.202 1.00 0.57 C ATOM 195 CD PRO A 14 7.232 2.243 -3.100 1.00 0.47 C ATOM 0 HA PRO A 14 8.750 1.964 -0.190 1.00 0.36 H new ATOM 0 HB2 PRO A 14 9.674 4.048 -1.743 1.00 0.52 H new ATOM 0 HB3 PRO A 14 9.976 2.396 -2.244 1.00 0.52 H new ATOM 0 HG2 PRO A 14 7.846 4.302 -3.194 1.00 0.57 H new ATOM 0 HG3 PRO A 14 8.847 3.215 -4.135 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.262 2.609 -3.437 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.476 1.375 -3.713 1.00 0.47 H new ATOM 203 N ASP A 15 6.483 4.151 -0.348 1.00 0.31 N ATOM 204 CA ASP A 15 5.887 5.318 0.291 1.00 0.33 C ATOM 205 C ASP A 15 4.447 5.033 0.699 1.00 0.25 C ATOM 206 O ASP A 15 3.753 4.244 0.053 1.00 0.29 O ATOM 207 CB ASP A 15 5.950 6.516 -0.660 1.00 0.51 C ATOM 208 CG ASP A 15 5.089 7.673 -0.211 1.00 1.09 C ATOM 209 OD1 ASP A 15 5.443 8.340 0.777 1.00 1.93 O ATOM 210 OD2 ASP A 15 4.042 7.905 -0.846 1.00 1.18 O ATOM 0 H ASP A 15 5.858 3.653 -0.982 1.00 0.31 H new ATOM 0 HA ASP A 15 6.452 5.552 1.194 1.00 0.33 H new ATOM 0 HB2 ASP A 15 6.984 6.851 -0.745 1.00 0.51 H new ATOM 0 HB3 ASP A 15 5.635 6.200 -1.654 1.00 0.51 H new ATOM 215 N MET A 16 4.003 5.685 1.769 1.00 0.30 N ATOM 216 CA MET A 16 2.671 5.453 2.319 1.00 0.34 C ATOM 217 C MET A 16 1.592 5.985 1.388 1.00 0.31 C ATOM 218 O MET A 16 0.565 5.341 1.191 1.00 0.31 O ATOM 219 CB MET A 16 2.526 6.107 3.695 1.00 0.52 C ATOM 220 CG MET A 16 1.163 5.880 4.329 1.00 1.06 C ATOM 221 SD MET A 16 0.894 6.894 5.796 1.00 1.40 S ATOM 222 CE MET A 16 0.932 8.539 5.084 1.00 2.26 C ATOM 0 H MET A 16 4.549 6.382 2.275 1.00 0.30 H new ATOM 0 HA MET A 16 2.546 4.375 2.422 1.00 0.34 H new ATOM 0 HB2 MET A 16 3.297 5.716 4.358 1.00 0.52 H new ATOM 0 HB3 MET A 16 2.701 7.179 3.600 1.00 0.52 H new ATOM 0 HG2 MET A 16 0.386 6.097 3.596 1.00 1.06 H new ATOM 0 HG3 MET A 16 1.063 4.828 4.597 1.00 1.06 H new ATOM 0 HE1 MET A 16 0.351 9.219 5.707 1.00 2.26 H new ATOM 0 HE2 MET A 16 1.963 8.888 5.030 1.00 2.26 H new ATOM 0 HE3 MET A 16 0.505 8.511 4.081 1.00 2.26 H new ATOM 232 N ASP A 17 1.826 7.152 0.802 1.00 0.35 N ATOM 233 CA ASP A 17 0.841 7.760 -0.085 1.00 0.42 C ATOM 234 C ASP A 17 0.770 6.989 -1.386 1.00 0.31 C ATOM 235 O ASP A 17 -0.303 6.803 -1.954 1.00 0.27 O ATOM 236 CB ASP A 17 1.165 9.226 -0.369 1.00 0.60 C ATOM 237 CG ASP A 17 0.952 10.114 0.832 1.00 1.31 C ATOM 238 OD1 ASP A 17 -0.217 10.339 1.215 1.00 1.58 O ATOM 239 OD2 ASP A 17 1.953 10.593 1.402 1.00 2.14 O ATOM 0 H ASP A 17 2.682 7.693 0.923 1.00 0.35 H new ATOM 0 HA ASP A 17 -0.126 7.722 0.417 1.00 0.42 H new ATOM 0 HB2 ASP A 17 2.201 9.308 -0.697 1.00 0.60 H new ATOM 0 HB3 ASP A 17 0.542 9.579 -1.191 1.00 0.60 H new ATOM 244 N THR A 18 1.925 6.536 -1.847 1.00 0.34 N ATOM 245 CA THR A 18 1.999 5.672 -3.009 1.00 0.34 C ATOM 246 C THR A 18 1.200 4.395 -2.757 1.00 0.24 C ATOM 247 O THR A 18 0.439 3.941 -3.616 1.00 0.26 O ATOM 248 CB THR A 18 3.461 5.315 -3.336 1.00 0.43 C ATOM 249 OG1 THR A 18 4.233 6.515 -3.469 1.00 0.58 O ATOM 250 CG2 THR A 18 3.553 4.506 -4.622 1.00 0.51 C ATOM 0 H THR A 18 2.829 6.756 -1.429 1.00 0.34 H new ATOM 0 HA THR A 18 1.576 6.205 -3.860 1.00 0.34 H new ATOM 0 HB THR A 18 3.855 4.710 -2.520 1.00 0.43 H new ATOM 0 HG1 THR A 18 4.126 7.063 -2.664 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.597 4.268 -4.828 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.985 3.582 -4.512 1.00 0.51 H new ATOM 0 HG23 THR A 18 3.143 5.088 -5.448 1.00 0.51 H new ATOM 258 N LEU A 19 1.359 3.840 -1.558 1.00 0.20 N ATOM 259 CA LEU A 19 0.598 2.670 -1.150 1.00 0.19 C ATOM 260 C LEU A 19 -0.885 3.010 -1.060 1.00 0.18 C ATOM 261 O LEU A 19 -1.731 2.229 -1.480 1.00 0.22 O ATOM 262 CB LEU A 19 1.094 2.153 0.201 1.00 0.26 C ATOM 263 CG LEU A 19 0.403 0.883 0.695 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.720 -0.287 -0.223 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.813 0.577 2.127 1.00 0.46 C ATOM 0 H LEU A 19 2.010 4.185 -0.853 1.00 0.20 H new ATOM 0 HA LEU A 19 0.740 1.890 -1.898 1.00 0.19 H new ATOM 0 HB2 LEU A 19 2.165 1.963 0.130 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.958 2.937 0.946 1.00 0.26 H new ATOM 0 HG LEU A 19 -0.675 1.045 0.678 1.00 0.33 H new ATOM 0 HD11 LEU A 19 0.220 -1.183 0.144 1.00 0.43 H new ATOM 0 HD12 LEU A 19 0.371 -0.063 -1.231 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.797 -0.454 -0.241 1.00 0.43 H new ATOM 0 HD21 LEU A 19 0.312 -0.331 2.463 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.893 0.434 2.174 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.529 1.408 2.772 1.00 0.46 H new ATOM 277 N GLN A 20 -1.181 4.185 -0.519 1.00 0.19 N ATOM 278 CA GLN A 20 -2.552 4.670 -0.391 1.00 0.25 C ATOM 279 C GLN A 20 -3.243 4.714 -1.753 1.00 0.23 C ATOM 280 O GLN A 20 -4.405 4.324 -1.882 1.00 0.33 O ATOM 281 CB GLN A 20 -2.544 6.059 0.251 1.00 0.35 C ATOM 282 CG GLN A 20 -3.923 6.663 0.454 1.00 0.94 C ATOM 283 CD GLN A 20 -3.864 8.046 1.074 1.00 1.53 C ATOM 284 OE1 GLN A 20 -2.789 8.771 0.807 1.00 1.95 O flip ATOM 285 NE2 GLN A 20 -4.778 8.462 1.789 1.00 2.46 N flip ATOM 0 H GLN A 20 -0.479 4.830 -0.156 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.111 3.983 0.245 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -2.042 5.997 1.216 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -1.954 6.731 -0.372 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -4.436 6.720 -0.506 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -4.514 6.006 1.093 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -5.591 7.873 1.972 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -4.721 9.395 2.198 1.00 2.46 H new ATOM 294 N ILE A 21 -2.519 5.179 -2.766 1.00 0.19 N ATOM 295 CA ILE A 21 -3.036 5.203 -4.130 1.00 0.26 C ATOM 296 C ILE A 21 -3.245 3.779 -4.641 1.00 0.26 C ATOM 297 O ILE A 21 -4.227 3.489 -5.327 1.00 0.35 O ATOM 298 CB ILE A 21 -2.086 5.963 -5.085 1.00 0.34 C ATOM 299 CG1 ILE A 21 -1.874 7.398 -4.593 1.00 0.39 C ATOM 300 CG2 ILE A 21 -2.644 5.964 -6.504 1.00 0.46 C ATOM 301 CD1 ILE A 21 -0.860 8.178 -5.402 1.00 0.54 C ATOM 0 H ILE A 21 -1.572 5.545 -2.668 1.00 0.19 H new ATOM 0 HA ILE A 21 -3.991 5.728 -4.110 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.123 5.453 -5.094 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -2.828 7.925 -4.618 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.551 7.371 -3.552 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -1.963 6.503 -7.162 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -2.750 4.937 -6.854 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -3.618 6.453 -6.511 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -0.765 9.184 -4.993 1.00 0.54 H new ATOM 0 HD12 ILE A 21 0.106 7.675 -5.357 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -1.190 8.238 -6.439 1.00 0.54 H new ATOM 313 N HIS A 22 -2.327 2.890 -4.289 1.00 0.22 N ATOM 314 CA HIS A 22 -2.451 1.484 -4.645 1.00 0.26 C ATOM 315 C HIS A 22 -3.675 0.865 -3.974 1.00 0.33 C ATOM 316 O HIS A 22 -4.493 0.229 -4.623 1.00 0.44 O ATOM 317 CB HIS A 22 -1.178 0.719 -4.256 1.00 0.24 C ATOM 318 CG HIS A 22 -1.303 -0.776 -4.358 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.135 -1.491 -5.524 1.00 0.25 N ATOM 320 CD2 HIS A 22 -1.596 -1.691 -3.399 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.328 -2.786 -5.248 1.00 0.27 C ATOM 322 NE2 HIS A 22 -1.610 -2.965 -3.967 1.00 0.29 N ATOM 0 H HIS A 22 -1.487 3.118 -3.757 1.00 0.22 H new ATOM 0 HA HIS A 22 -2.581 1.412 -5.725 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.359 1.049 -4.896 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -0.908 0.981 -3.233 1.00 0.24 H new ATOM 0 HD2 HIS A 22 -1.788 -1.468 -2.360 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.262 -3.582 -5.975 1.00 0.27 H new ATOM 0 HE2 HIS A 22 -1.798 -3.849 -3.494 1.00 0.29 H new ATOM 330 N VAL A 23 -3.809 1.067 -2.672 1.00 0.32 N ATOM 331 CA VAL A 23 -4.917 0.479 -1.928 1.00 0.46 C ATOM 332 C VAL A 23 -6.233 1.186 -2.268 1.00 0.65 C ATOM 333 O VAL A 23 -7.311 0.741 -1.882 1.00 1.13 O ATOM 334 CB VAL A 23 -4.668 0.507 -0.399 1.00 0.47 C ATOM 335 CG1 VAL A 23 -5.702 -0.332 0.334 1.00 1.29 C ATOM 336 CG2 VAL A 23 -3.272 0.000 -0.072 1.00 1.39 C ATOM 0 H VAL A 23 -3.170 1.629 -2.110 1.00 0.32 H new ATOM 0 HA VAL A 23 -4.990 -0.566 -2.230 1.00 0.46 H new ATOM 0 HB VAL A 23 -4.756 1.542 -0.067 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -5.506 -0.297 1.406 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -6.698 0.062 0.134 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -5.644 -1.364 -0.011 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -3.118 0.028 1.007 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -3.165 -1.025 -0.427 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -2.531 0.633 -0.561 1.00 1.39 H new ATOM 346 N MET A 24 -6.139 2.273 -3.030 1.00 0.48 N ATOM 347 CA MET A 24 -7.322 2.995 -3.486 1.00 0.65 C ATOM 348 C MET A 24 -8.076 2.174 -4.536 1.00 1.32 C ATOM 349 O MET A 24 -9.210 2.498 -4.900 1.00 1.91 O ATOM 350 CB MET A 24 -6.928 4.368 -4.045 1.00 1.04 C ATOM 351 CG MET A 24 -8.109 5.258 -4.403 1.00 1.54 C ATOM 352 SD MET A 24 -7.607 6.915 -4.912 1.00 2.71 S ATOM 353 CE MET A 24 -6.551 6.544 -6.311 1.00 3.49 C ATOM 0 H MET A 24 -5.255 2.673 -3.344 1.00 0.48 H new ATOM 0 HA MET A 24 -7.985 3.152 -2.635 1.00 0.65 H new ATOM 0 HB2 MET A 24 -6.309 4.883 -3.310 1.00 1.04 H new ATOM 0 HB3 MET A 24 -6.314 4.223 -4.934 1.00 1.04 H new ATOM 0 HG2 MET A 24 -8.678 4.792 -5.208 1.00 1.54 H new ATOM 0 HG3 MET A 24 -8.775 5.333 -3.544 1.00 1.54 H new ATOM 0 HE1 MET A 24 -6.280 7.470 -6.818 1.00 3.49 H new ATOM 0 HE2 MET A 24 -5.648 6.043 -5.962 1.00 3.49 H new ATOM 0 HE3 MET A 24 -7.082 5.893 -7.005 1.00 3.49 H new ATOM 363 N GLU A 25 -7.440 1.102 -5.014 1.00 1.85 N ATOM 364 CA GLU A 25 -8.101 0.142 -5.895 1.00 2.72 C ATOM 365 C GLU A 25 -9.283 -0.502 -5.176 1.00 2.38 C ATOM 366 O GLU A 25 -10.265 -0.909 -5.798 1.00 2.55 O ATOM 367 CB GLU A 25 -7.117 -0.940 -6.343 1.00 3.68 C ATOM 368 CG GLU A 25 -5.933 -0.415 -7.143 1.00 4.58 C ATOM 369 CD GLU A 25 -4.881 -1.480 -7.389 1.00 5.59 C ATOM 370 OE1 GLU A 25 -4.533 -2.209 -6.437 1.00 6.15 O ATOM 371 OE2 GLU A 25 -4.400 -1.599 -8.534 1.00 6.05 O ATOM 0 H GLU A 25 -6.467 0.879 -4.804 1.00 1.85 H new ATOM 0 HA GLU A 25 -8.463 0.674 -6.775 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -6.743 -1.462 -5.462 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -7.651 -1.674 -6.946 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -6.287 -0.030 -8.100 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -5.481 0.422 -6.610 1.00 4.58 H new ATOM 378 N PHE A 26 -9.180 -0.578 -3.858 1.00 2.32 N ATOM 379 CA PHE A 26 -10.214 -1.180 -3.037 1.00 2.24 C ATOM 380 C PHE A 26 -10.621 -0.198 -1.949 1.00 2.26 C ATOM 381 O PHE A 26 -10.114 0.922 -1.900 1.00 2.69 O ATOM 382 CB PHE A 26 -9.709 -2.486 -2.409 1.00 2.52 C ATOM 383 CG PHE A 26 -9.135 -3.448 -3.409 1.00 3.20 C ATOM 384 CD1 PHE A 26 -7.839 -3.306 -3.872 1.00 3.49 C ATOM 385 CD2 PHE A 26 -9.894 -4.508 -3.874 1.00 3.89 C ATOM 386 CE1 PHE A 26 -7.311 -4.203 -4.782 1.00 4.32 C ATOM 387 CE2 PHE A 26 -9.377 -5.405 -4.779 1.00 4.68 C ATOM 388 CZ PHE A 26 -8.064 -5.196 -5.283 1.00 4.85 C ATOM 0 H PHE A 26 -8.381 -0.225 -3.331 1.00 2.32 H new ATOM 0 HA PHE A 26 -11.077 -1.414 -3.660 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -8.949 -2.252 -1.664 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -10.532 -2.969 -1.883 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -7.233 -2.485 -3.519 1.00 3.49 H new ATOM 0 HD2 PHE A 26 -10.907 -4.632 -3.521 1.00 3.89 H new ATOM 0 HE1 PHE A 26 -6.282 -4.104 -5.093 1.00 4.32 H new ATOM 0 HE2 PHE A 26 -9.959 -6.255 -5.102 1.00 4.68 H new ATOM 0 HZ PHE A 26 -7.674 -5.832 -6.064 1.00 4.85 H new ATOM 398 N ILE A 27 -11.532 -0.606 -1.083 1.00 2.48 N ATOM 399 CA ILE A 27 -11.977 0.249 0.006 1.00 2.87 C ATOM 400 C ILE A 27 -11.963 -0.506 1.326 1.00 3.16 C ATOM 401 O ILE A 27 -12.322 -1.681 1.388 1.00 3.68 O ATOM 402 CB ILE A 27 -13.393 0.851 -0.224 1.00 3.42 C ATOM 403 CG1 ILE A 27 -14.470 -0.240 -0.391 1.00 3.82 C ATOM 404 CG2 ILE A 27 -13.387 1.788 -1.424 1.00 4.17 C ATOM 405 CD1 ILE A 27 -14.425 -0.980 -1.716 1.00 4.59 C ATOM 0 H ILE A 27 -11.978 -1.523 -1.112 1.00 2.48 H new ATOM 0 HA ILE A 27 -11.270 1.078 0.040 1.00 2.87 H new ATOM 0 HB ILE A 27 -13.650 1.422 0.668 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -14.363 -0.963 0.417 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -15.452 0.219 -0.280 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -14.386 2.199 -1.569 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -12.682 2.600 -1.248 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -13.089 1.236 -2.315 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -15.218 -1.727 -1.743 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -14.565 -0.272 -2.533 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -13.459 -1.473 -1.825 1.00 4.59 H new ATOM 417 N GLU A 28 -11.517 0.168 2.370 1.00 3.31 N ATOM 418 CA GLU A 28 -11.549 -0.387 3.708 1.00 3.91 C ATOM 419 C GLU A 28 -11.840 0.722 4.710 1.00 4.38 C ATOM 420 O GLU A 28 -12.805 0.578 5.489 1.00 4.80 O ATOM 421 CB GLU A 28 -10.242 -1.129 4.042 1.00 4.44 C ATOM 422 CG GLU A 28 -8.977 -0.301 3.877 1.00 5.03 C ATOM 423 CD GLU A 28 -7.729 -1.081 4.245 1.00 5.66 C ATOM 424 OE1 GLU A 28 -7.518 -1.342 5.450 1.00 6.15 O ATOM 425 OE2 GLU A 28 -6.951 -1.443 3.339 1.00 5.91 O ATOM 426 OXT GLU A 28 -11.147 1.763 4.662 1.00 4.74 O ATOM 0 H GLU A 28 -11.125 1.108 2.314 1.00 3.31 H new ATOM 0 HA GLU A 28 -12.348 -1.126 3.765 1.00 3.91 H new ATOM 0 HB2 GLU A 28 -10.295 -1.484 5.071 1.00 4.44 H new ATOM 0 HB3 GLU A 28 -10.168 -2.010 3.405 1.00 4.44 H new ATOM 0 HG2 GLU A 28 -8.900 0.039 2.844 1.00 5.03 H new ATOM 0 HG3 GLU A 28 -9.044 0.590 4.502 1.00 5.03 H new TER 433 GLU A 28 HETATM 434 ZN ZN A 29 -3.328 -3.657 -2.877 1.00 0.31 ZN