USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ -141:sc= -0.0226 (180deg=-0.263) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -164:sc= 1.53 USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0.0714 (180deg=0.071) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00416 USER MOD ----------------------------------------------------------------- ATOM 37 N CYS A 4 7.106 6.302 -3.857 1.00 0.00 N ATOM 38 CA CYS A 4 5.776 6.132 -3.196 1.00 0.00 C ATOM 39 C CYS A 4 4.831 5.344 -4.114 1.00 0.00 C ATOM 40 O CYS A 4 4.980 5.342 -5.323 1.00 0.00 O ATOM 41 CB CYS A 4 5.271 7.564 -2.945 1.00 0.00 C ATOM 42 SG CYS A 4 3.842 7.941 -3.996 1.00 0.00 S ATOM 0 HA CYS A 4 5.833 5.568 -2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.996 7.678 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.072 8.276 -3.144 1.00 0.00 H new ATOM 47 N GLY A 5 3.867 4.662 -3.545 1.00 0.00 N ATOM 48 CA GLY A 5 2.916 3.858 -4.368 1.00 0.00 C ATOM 49 C GLY A 5 1.826 4.762 -4.952 1.00 0.00 C ATOM 50 O GLY A 5 2.048 5.926 -5.223 1.00 0.00 O ATOM 0 H GLY A 5 3.699 4.629 -2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.454 3.358 -5.173 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.463 3.079 -3.755 1.00 0.00 H new ATOM 54 N GLY A 6 0.648 4.229 -5.150 1.00 0.00 N ATOM 55 CA GLY A 6 -0.464 5.043 -5.720 1.00 0.00 C ATOM 56 C GLY A 6 -1.724 4.853 -4.868 1.00 0.00 C ATOM 57 O GLY A 6 -1.656 4.777 -3.656 1.00 0.00 O ATOM 0 H GLY A 6 0.409 3.260 -4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.183 6.096 -5.744 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.659 4.742 -6.749 1.00 0.00 H new ATOM 61 N PHE A 7 -2.873 4.773 -5.494 1.00 0.00 N ATOM 62 CA PHE A 7 -4.144 4.585 -4.722 1.00 0.00 C ATOM 63 C PHE A 7 -4.464 3.090 -4.547 1.00 0.00 C ATOM 64 O PHE A 7 -5.190 2.711 -3.648 1.00 0.00 O ATOM 65 CB PHE A 7 -5.234 5.303 -5.540 1.00 0.00 C ATOM 66 CG PHE A 7 -5.664 4.462 -6.726 1.00 0.00 C ATOM 67 CD1 PHE A 7 -4.944 4.517 -7.925 1.00 0.00 C ATOM 68 CD2 PHE A 7 -6.786 3.629 -6.623 1.00 0.00 C ATOM 69 CE1 PHE A 7 -5.344 3.742 -9.019 1.00 0.00 C ATOM 70 CE2 PHE A 7 -7.186 2.855 -7.719 1.00 0.00 C ATOM 71 CZ PHE A 7 -6.465 2.910 -8.917 1.00 0.00 C ATOM 0 H PHE A 7 -2.987 4.830 -6.506 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.071 4.995 -3.715 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.095 5.509 -4.904 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.858 6.265 -5.889 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.079 5.158 -8.006 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.342 3.584 -5.698 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.787 3.786 -9.943 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.052 2.215 -7.640 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.773 2.311 -9.762 1.00 0.00 H new ATOM 81 N TRP A 8 -3.929 2.242 -5.393 1.00 0.00 N ATOM 82 CA TRP A 8 -4.203 0.776 -5.269 1.00 0.00 C ATOM 83 C TRP A 8 -3.073 -0.020 -5.937 1.00 0.00 C ATOM 84 O TRP A 8 -3.254 -0.638 -6.970 1.00 0.00 O ATOM 85 CB TRP A 8 -5.538 0.561 -5.990 1.00 0.00 C ATOM 86 CG TRP A 8 -5.929 -0.882 -5.930 1.00 0.00 C ATOM 87 CD1 TRP A 8 -6.159 -1.583 -4.795 1.00 0.00 C ATOM 88 CD2 TRP A 8 -6.141 -1.808 -7.033 1.00 0.00 C ATOM 89 NE1 TRP A 8 -6.498 -2.880 -5.133 1.00 0.00 N ATOM 90 CE2 TRP A 8 -6.501 -3.069 -6.502 1.00 0.00 C ATOM 91 CE3 TRP A 8 -6.056 -1.677 -8.430 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -6.768 -4.161 -7.327 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -6.324 -2.775 -9.265 1.00 0.00 C ATOM 94 CH2 TRP A 8 -6.679 -4.014 -8.715 1.00 0.00 C ATOM 0 H TRP A 8 -3.314 2.503 -6.164 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.253 0.440 -4.233 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.312 1.175 -5.529 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -5.455 0.880 -7.029 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -6.089 -1.193 -3.790 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.719 -3.609 -4.454 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -5.783 -0.727 -8.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -7.042 -5.113 -6.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.256 -2.663 -10.337 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -6.884 -4.854 -9.362 1.00 0.00 H new ATOM 105 N TRP A 9 -1.903 0.000 -5.349 1.00 0.00 N ATOM 106 CA TRP A 9 -0.745 -0.745 -5.936 1.00 0.00 C ATOM 107 C TRP A 9 -0.564 -2.078 -5.202 1.00 0.00 C ATOM 108 O TRP A 9 -1.236 -2.352 -4.230 1.00 0.00 O ATOM 109 CB TRP A 9 0.466 0.172 -5.720 1.00 0.00 C ATOM 110 CG TRP A 9 0.422 1.320 -6.688 1.00 0.00 C ATOM 111 CD1 TRP A 9 -0.703 1.866 -7.209 1.00 0.00 C ATOM 112 CD2 TRP A 9 1.535 2.076 -7.252 1.00 0.00 C ATOM 113 NE1 TRP A 9 -0.353 2.902 -8.051 1.00 0.00 N ATOM 114 CE2 TRP A 9 1.013 3.072 -8.110 1.00 0.00 C ATOM 115 CE3 TRP A 9 2.932 1.995 -7.104 1.00 0.00 C ATOM 116 CZ2 TRP A 9 1.843 3.956 -8.795 1.00 0.00 C ATOM 117 CZ3 TRP A 9 3.772 2.884 -7.795 1.00 0.00 C ATOM 118 CH2 TRP A 9 3.228 3.863 -8.637 1.00 0.00 C ATOM 0 H TRP A 9 -1.699 0.502 -4.485 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.884 -0.980 -6.991 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.469 0.548 -4.697 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.389 -0.393 -5.855 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.712 1.543 -6.999 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.024 3.472 -8.567 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.361 1.245 -6.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.419 4.708 -9.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.843 2.812 -7.677 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.879 4.545 -9.164 1.00 0.00 H new ATOM 129 N LYS A 10 0.336 -2.915 -5.657 1.00 0.00 N ATOM 130 CA LYS A 10 0.543 -4.226 -4.967 1.00 0.00 C ATOM 131 C LYS A 10 1.606 -4.089 -3.879 1.00 0.00 C ATOM 132 O LYS A 10 2.621 -3.445 -4.069 1.00 0.00 O ATOM 133 CB LYS A 10 1.024 -5.196 -6.043 1.00 0.00 C ATOM 134 CG LYS A 10 -0.130 -6.114 -6.455 1.00 0.00 C ATOM 135 CD LYS A 10 0.278 -6.940 -7.676 1.00 0.00 C ATOM 136 CE LYS A 10 -0.595 -6.556 -8.878 1.00 0.00 C ATOM 137 NZ LYS A 10 -1.950 -7.104 -8.574 1.00 0.00 N ATOM 0 H LYS A 10 0.931 -2.750 -6.469 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.374 -4.573 -4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.390 -4.644 -6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.858 -5.789 -5.667 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.394 -6.774 -5.629 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.015 -5.521 -6.685 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.329 -6.768 -7.908 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.169 -8.003 -7.460 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.629 -5.475 -9.010 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.199 -6.977 -9.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.373 -7.486 -9.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.867 -7.862 -7.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.555 -6.346 -8.199 1.00 0.00 H new ATOM 151 N CYS A 11 1.382 -4.694 -2.744 1.00 0.00 N ATOM 152 CA CYS A 11 2.380 -4.604 -1.644 1.00 0.00 C ATOM 153 C CYS A 11 2.324 -5.864 -0.772 1.00 0.00 C ATOM 154 O CYS A 11 1.359 -6.606 -0.799 1.00 0.00 O ATOM 155 CB CYS A 11 1.966 -3.363 -0.850 1.00 0.00 C ATOM 156 SG CYS A 11 2.885 -3.265 0.705 1.00 0.00 S ATOM 0 H CYS A 11 0.551 -5.246 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 11 3.404 -4.529 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.149 -2.467 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.896 -3.396 -0.645 1.00 0.00 H new ATOM 161 N GLY A 12 3.349 -6.103 0.005 1.00 0.00 N ATOM 162 CA GLY A 12 3.360 -7.307 0.885 1.00 0.00 C ATOM 163 C GLY A 12 3.034 -6.890 2.319 1.00 0.00 C ATOM 164 O GLY A 12 1.964 -6.382 2.596 1.00 0.00 O ATOM 0 H GLY A 12 4.180 -5.514 0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.631 -8.036 0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.337 -7.789 0.848 1.00 0.00 H new ATOM 168 N ARG A 13 3.952 -7.093 3.234 1.00 0.00 N ATOM 169 CA ARG A 13 3.704 -6.695 4.656 1.00 0.00 C ATOM 170 C ARG A 13 4.200 -5.259 4.903 1.00 0.00 C ATOM 171 O ARG A 13 4.592 -4.913 6.001 1.00 0.00 O ATOM 172 CB ARG A 13 4.504 -7.695 5.498 1.00 0.00 C ATOM 173 CG ARG A 13 3.598 -8.323 6.562 1.00 0.00 C ATOM 174 CD ARG A 13 3.159 -7.255 7.573 1.00 0.00 C ATOM 175 NE ARG A 13 4.311 -7.103 8.510 1.00 0.00 N ATOM 176 CZ ARG A 13 4.108 -7.086 9.801 1.00 0.00 C ATOM 177 NH1 ARG A 13 3.481 -6.078 10.351 1.00 0.00 N ATOM 178 NH2 ARG A 13 4.531 -8.077 10.542 1.00 0.00 N ATOM 0 H ARG A 13 4.863 -7.517 3.057 1.00 0.00 H new ATOM 0 HA ARG A 13 2.644 -6.710 4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.920 -8.472 4.857 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.345 -7.191 5.975 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.723 -8.770 6.089 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.128 -9.126 7.075 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.930 -6.313 7.075 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.258 -7.563 8.104 1.00 0.00 H new ATOM 0 HE ARG A 13 5.258 -7.012 8.142 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.151 -5.306 9.772 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.322 -6.064 11.359 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.019 -8.863 10.112 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.373 -8.064 11.550 1.00 0.00 H new ATOM 192 N GLY A 14 4.191 -4.428 3.889 1.00 0.00 N ATOM 193 CA GLY A 14 4.666 -3.022 4.055 1.00 0.00 C ATOM 194 C GLY A 14 6.099 -2.897 3.523 1.00 0.00 C ATOM 195 O GLY A 14 6.884 -2.114 4.024 1.00 0.00 O ATOM 0 H GLY A 14 3.873 -4.666 2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.007 -2.339 3.518 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.632 -2.738 5.107 1.00 0.00 H new ATOM 199 N LYS A 15 6.444 -3.656 2.507 1.00 0.00 N ATOM 200 CA LYS A 15 7.828 -3.575 1.942 1.00 0.00 C ATOM 201 C LYS A 15 8.009 -2.260 1.168 1.00 0.00 C ATOM 202 O LYS A 15 8.872 -1.470 1.497 1.00 0.00 O ATOM 203 CB LYS A 15 7.968 -4.788 1.010 1.00 0.00 C ATOM 204 CG LYS A 15 9.212 -5.590 1.396 1.00 0.00 C ATOM 205 CD LYS A 15 8.852 -6.606 2.481 1.00 0.00 C ATOM 206 CE LYS A 15 10.134 -7.242 3.026 1.00 0.00 C ATOM 207 NZ LYS A 15 9.698 -8.519 3.659 1.00 0.00 N ATOM 0 H LYS A 15 5.827 -4.326 2.047 1.00 0.00 H new ATOM 0 HA LYS A 15 8.589 -3.588 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.081 -5.417 1.080 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.043 -4.457 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.612 -6.103 0.521 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.992 -4.919 1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.305 -6.116 3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.197 -7.375 2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.854 -7.424 2.228 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.620 -6.589 3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.525 -9.010 4.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.019 -8.315 4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.245 -9.124 2.944 1.00 0.00 H new ATOM 221 N PRO A 16 7.182 -2.061 0.167 1.00 0.00 N ATOM 222 CA PRO A 16 7.256 -0.823 -0.646 1.00 0.00 C ATOM 223 C PRO A 16 6.650 0.353 0.133 1.00 0.00 C ATOM 224 O PRO A 16 5.569 0.236 0.678 1.00 0.00 O ATOM 225 CB PRO A 16 6.412 -1.148 -1.876 1.00 0.00 C ATOM 226 CG PRO A 16 5.458 -2.209 -1.426 1.00 0.00 C ATOM 227 CD PRO A 16 6.117 -2.959 -0.297 1.00 0.00 C ATOM 0 HA PRO A 16 8.276 -0.535 -0.902 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.880 -0.266 -2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.034 -1.501 -2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.519 -1.765 -1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.220 -2.884 -2.248 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.408 -3.179 0.501 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.521 -3.913 -0.636 1.00 0.00 H new ATOM 235 N PRO A 17 7.367 1.452 0.163 1.00 0.00 N ATOM 236 CA PRO A 17 6.879 2.652 0.884 1.00 0.00 C ATOM 237 C PRO A 17 5.715 3.292 0.118 1.00 0.00 C ATOM 238 O PRO A 17 5.912 3.993 -0.857 1.00 0.00 O ATOM 239 CB PRO A 17 8.096 3.576 0.913 1.00 0.00 C ATOM 240 CG PRO A 17 8.937 3.149 -0.246 1.00 0.00 C ATOM 241 CD PRO A 17 8.678 1.680 -0.463 1.00 0.00 C ATOM 0 HA PRO A 17 6.501 2.433 1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.800 4.621 0.821 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.641 3.480 1.852 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.683 3.721 -1.138 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.993 3.328 -0.043 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.662 1.430 -1.524 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.452 1.066 -0.002 1.00 0.00 H new ATOM 249 N CYS A 18 4.501 3.052 0.551 1.00 0.00 N ATOM 250 CA CYS A 18 3.322 3.645 -0.153 1.00 0.00 C ATOM 251 C CYS A 18 3.310 5.167 0.035 1.00 0.00 C ATOM 252 O CYS A 18 3.948 5.694 0.929 1.00 0.00 O ATOM 253 CB CYS A 18 2.094 3.011 0.506 1.00 0.00 C ATOM 254 SG CYS A 18 1.992 1.266 0.049 1.00 0.00 S ATOM 0 H CYS A 18 4.276 2.472 1.360 1.00 0.00 H new ATOM 0 HA CYS A 18 3.345 3.454 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.159 3.110 1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.190 3.533 0.192 1.00 0.00 H new ATOM 259 N CYS A 19 2.590 5.874 -0.799 1.00 0.00 N ATOM 260 CA CYS A 19 2.539 7.363 -0.666 1.00 0.00 C ATOM 261 C CYS A 19 1.874 7.751 0.661 1.00 0.00 C ATOM 262 O CYS A 19 1.120 6.984 1.234 1.00 0.00 O ATOM 263 CB CYS A 19 1.701 7.848 -1.856 1.00 0.00 C ATOM 264 SG CYS A 19 2.649 9.061 -2.812 1.00 0.00 S ATOM 0 H CYS A 19 2.037 5.487 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 19 3.533 7.811 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.428 7.004 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.772 8.295 -1.502 1.00 0.00 H new ATOM 269 N LYS A 20 2.156 8.930 1.157 1.00 0.00 N ATOM 270 CA LYS A 20 1.552 9.371 2.449 1.00 0.00 C ATOM 271 C LYS A 20 0.020 9.313 2.377 1.00 0.00 C ATOM 272 O LYS A 20 -0.587 9.839 1.462 1.00 0.00 O ATOM 273 CB LYS A 20 2.029 10.812 2.649 1.00 0.00 C ATOM 274 CG LYS A 20 1.975 11.167 4.138 1.00 0.00 C ATOM 275 CD LYS A 20 3.349 11.663 4.601 1.00 0.00 C ATOM 276 CE LYS A 20 3.271 13.156 4.937 1.00 0.00 C ATOM 277 NZ LYS A 20 3.419 13.862 3.632 1.00 0.00 N ATOM 0 H LYS A 20 2.781 9.607 0.720 1.00 0.00 H new ATOM 0 HA LYS A 20 1.851 8.727 3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.046 10.925 2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.401 11.496 2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.223 11.936 4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.678 10.294 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.674 11.100 5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.090 11.494 3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.322 13.403 5.412 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.060 13.444 5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.375 14.890 3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.335 13.615 3.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.651 13.575 2.993 1.00 0.00 H new ATOM 291 N GLY A 21 -0.602 8.668 3.332 1.00 0.00 N ATOM 292 CA GLY A 21 -2.093 8.560 3.326 1.00 0.00 C ATOM 293 C GLY A 21 -2.512 7.145 2.909 1.00 0.00 C ATOM 294 O GLY A 21 -3.562 6.664 3.291 1.00 0.00 O ATOM 0 H GLY A 21 -0.140 8.210 4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.487 8.788 4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.517 9.292 2.638 1.00 0.00 H new ATOM 298 N TYR A 22 -1.698 6.479 2.124 1.00 0.00 N ATOM 299 CA TYR A 22 -2.043 5.094 1.677 1.00 0.00 C ATOM 300 C TYR A 22 -1.402 4.063 2.613 1.00 0.00 C ATOM 301 O TYR A 22 -0.294 4.240 3.084 1.00 0.00 O ATOM 302 CB TYR A 22 -1.462 4.967 0.262 1.00 0.00 C ATOM 303 CG TYR A 22 -2.064 6.024 -0.641 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.272 5.780 -1.302 1.00 0.00 C ATOM 305 CD2 TYR A 22 -1.408 7.249 -0.819 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.825 6.759 -2.140 1.00 0.00 C ATOM 307 CE2 TYR A 22 -1.958 8.227 -1.654 1.00 0.00 C ATOM 308 CZ TYR A 22 -3.167 7.982 -2.316 1.00 0.00 C ATOM 309 OH TYR A 22 -3.711 8.946 -3.141 1.00 0.00 O ATOM 0 H TYR A 22 -0.809 6.836 1.774 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.118 4.915 1.690 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.378 5.078 0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.669 3.974 -0.138 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.780 4.836 -1.167 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.475 7.439 -0.310 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.758 6.570 -2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.450 9.171 -1.788 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.129 9.734 -3.151 1.00 0.00 H new ATOM 319 N ALA A 23 -2.095 2.985 2.879 1.00 0.00 N ATOM 320 CA ALA A 23 -1.544 1.927 3.779 1.00 0.00 C ATOM 321 C ALA A 23 -1.450 0.597 3.029 1.00 0.00 C ATOM 322 O ALA A 23 -2.241 0.319 2.147 1.00 0.00 O ATOM 323 CB ALA A 23 -2.546 1.823 4.933 1.00 0.00 C ATOM 0 H ALA A 23 -3.025 2.791 2.509 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.541 2.166 4.133 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.210 1.064 5.639 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.617 2.785 5.441 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.525 1.547 4.541 1.00 0.00 H new ATOM 329 N CYS A 24 -0.488 -0.224 3.369 1.00 0.00 N ATOM 330 CA CYS A 24 -0.339 -1.536 2.668 1.00 0.00 C ATOM 331 C CYS A 24 -1.178 -2.610 3.368 1.00 0.00 C ATOM 332 O CYS A 24 -1.568 -2.461 4.512 1.00 0.00 O ATOM 333 CB CYS A 24 1.156 -1.864 2.763 1.00 0.00 C ATOM 334 SG CYS A 24 1.468 -3.528 2.120 1.00 0.00 S ATOM 0 H CYS A 24 0.199 -0.043 4.100 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.682 -1.497 1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.734 -1.133 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.486 -1.798 3.800 1.00 0.00 H new ATOM 339 N SER A 25 -1.460 -3.686 2.682 1.00 0.00 N ATOM 340 CA SER A 25 -2.280 -4.775 3.288 1.00 0.00 C ATOM 341 C SER A 25 -1.732 -6.150 2.892 1.00 0.00 C ATOM 342 O SER A 25 -1.956 -6.623 1.794 1.00 0.00 O ATOM 343 CB SER A 25 -3.688 -4.577 2.719 1.00 0.00 C ATOM 344 OG SER A 25 -4.237 -3.367 3.229 1.00 0.00 O ATOM 0 H SER A 25 -1.156 -3.858 1.724 1.00 0.00 H new ATOM 0 HA SER A 25 -2.267 -4.735 4.377 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.651 -4.542 1.630 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.324 -5.420 2.989 1.00 0.00 H new ATOM 0 HG SER A 25 -5.206 -3.360 3.083 1.00 0.00 H new ATOM 350 N LYS A 26 -1.021 -6.800 3.782 1.00 0.00 N ATOM 351 CA LYS A 26 -0.470 -8.154 3.462 1.00 0.00 C ATOM 352 C LYS A 26 -1.614 -9.169 3.364 1.00 0.00 C ATOM 353 O LYS A 26 -1.588 -10.070 2.546 1.00 0.00 O ATOM 354 CB LYS A 26 0.463 -8.497 4.630 1.00 0.00 C ATOM 355 CG LYS A 26 0.972 -9.936 4.491 1.00 0.00 C ATOM 356 CD LYS A 26 1.903 -10.045 3.280 1.00 0.00 C ATOM 357 CE LYS A 26 1.822 -11.459 2.696 1.00 0.00 C ATOM 358 NZ LYS A 26 1.177 -11.296 1.362 1.00 0.00 N ATOM 0 H LYS A 26 -0.799 -6.452 4.715 1.00 0.00 H new ATOM 0 HA LYS A 26 0.059 -8.174 2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.305 -7.805 4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.067 -8.380 5.575 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.502 -10.232 5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.130 -10.619 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.621 -9.312 2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.928 -9.821 3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.813 -11.903 2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.237 -12.117 3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.104 -12.223 0.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.226 -10.894 1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.751 -10.658 0.775 1.00 0.00 H new ATOM 372 N THR A 27 -2.620 -9.021 4.192 1.00 0.00 N ATOM 373 CA THR A 27 -3.782 -9.962 4.161 1.00 0.00 C ATOM 374 C THR A 27 -4.491 -9.883 2.803 1.00 0.00 C ATOM 375 O THR A 27 -4.946 -10.878 2.273 1.00 0.00 O ATOM 376 CB THR A 27 -4.721 -9.484 5.276 1.00 0.00 C ATOM 377 OG1 THR A 27 -3.996 -9.358 6.494 1.00 0.00 O ATOM 378 CG2 THR A 27 -5.859 -10.490 5.461 1.00 0.00 C ATOM 0 H THR A 27 -2.685 -8.283 4.893 1.00 0.00 H new ATOM 0 HA THR A 27 -3.472 -10.997 4.305 1.00 0.00 H new ATOM 0 HB THR A 27 -5.137 -8.515 5.001 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.599 -9.051 7.203 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.523 -10.146 6.254 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.420 -10.580 4.531 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.445 -11.462 5.730 1.00 0.00 H new ATOM 386 N TRP A 28 -4.587 -8.704 2.245 1.00 0.00 N ATOM 387 CA TRP A 28 -5.267 -8.543 0.923 1.00 0.00 C ATOM 388 C TRP A 28 -4.257 -8.741 -0.212 1.00 0.00 C ATOM 389 O TRP A 28 -4.485 -9.506 -1.129 1.00 0.00 O ATOM 390 CB TRP A 28 -5.818 -7.110 0.918 1.00 0.00 C ATOM 391 CG TRP A 28 -6.725 -6.891 2.095 1.00 0.00 C ATOM 392 CD1 TRP A 28 -7.276 -7.866 2.858 1.00 0.00 C ATOM 393 CD2 TRP A 28 -7.196 -5.627 2.648 1.00 0.00 C ATOM 394 NE1 TRP A 28 -8.046 -7.281 3.845 1.00 0.00 N ATOM 395 CE2 TRP A 28 -8.031 -5.904 3.758 1.00 0.00 C ATOM 396 CE3 TRP A 28 -6.982 -4.283 2.301 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -8.632 -4.883 4.494 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -7.585 -3.251 3.040 1.00 0.00 C ATOM 399 CH2 TRP A 28 -8.407 -3.552 4.134 1.00 0.00 C ATOM 0 H TRP A 28 -4.222 -7.841 2.649 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.061 -9.275 0.776 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.994 -6.397 0.949 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.363 -6.927 -0.008 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.136 -8.928 2.717 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -8.563 -7.804 4.552 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.349 -4.041 1.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -9.266 -5.119 5.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.414 -2.221 2.763 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -8.867 -2.755 4.699 1.00 0.00 H new ATOM 410 N GLY A 29 -3.135 -8.063 -0.147 1.00 0.00 N ATOM 411 CA GLY A 29 -2.095 -8.214 -1.208 1.00 0.00 C ATOM 412 C GLY A 29 -1.874 -6.893 -1.962 1.00 0.00 C ATOM 413 O GLY A 29 -1.289 -6.886 -3.028 1.00 0.00 O ATOM 0 H GLY A 29 -2.897 -7.410 0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.157 -8.540 -0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.398 -8.990 -1.910 1.00 0.00 H new ATOM 417 N TRP A 30 -2.322 -5.775 -1.431 1.00 0.00 N ATOM 418 CA TRP A 30 -2.107 -4.477 -2.150 1.00 0.00 C ATOM 419 C TRP A 30 -2.003 -3.303 -1.163 1.00 0.00 C ATOM 420 O TRP A 30 -2.056 -3.483 0.037 1.00 0.00 O ATOM 421 CB TRP A 30 -3.319 -4.324 -3.089 1.00 0.00 C ATOM 422 CG TRP A 30 -4.561 -3.983 -2.320 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.801 -2.801 -1.705 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.743 -4.804 -2.099 1.00 0.00 C ATOM 425 NE1 TRP A 30 -6.045 -2.849 -1.111 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.668 -4.062 -1.327 1.00 0.00 C ATOM 427 CE3 TRP A 30 -6.098 -6.108 -2.485 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.901 -4.594 -0.952 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -7.340 -6.647 -2.110 1.00 0.00 C ATOM 430 CH2 TRP A 30 -8.239 -5.891 -1.344 1.00 0.00 C ATOM 0 H TRP A 30 -2.820 -5.707 -0.543 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.170 -4.474 -2.707 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.117 -3.544 -3.823 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.473 -5.251 -3.642 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.127 -1.957 -1.683 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.455 -2.082 -0.577 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.412 -6.699 -3.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.590 -4.007 -0.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.604 -7.649 -2.413 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.192 -6.311 -1.058 1.00 0.00 H new ATOM 441 N CYS A 31 -1.857 -2.103 -1.674 1.00 0.00 N ATOM 442 CA CYS A 31 -1.749 -0.905 -0.788 1.00 0.00 C ATOM 443 C CYS A 31 -2.727 0.183 -1.246 1.00 0.00 C ATOM 444 O CYS A 31 -2.728 0.587 -2.394 1.00 0.00 O ATOM 445 CB CYS A 31 -0.306 -0.419 -0.941 1.00 0.00 C ATOM 446 SG CYS A 31 0.044 0.824 0.321 1.00 0.00 S ATOM 0 H CYS A 31 -1.808 -1.903 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.992 -1.140 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.384 -1.257 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.156 0.003 -1.935 1.00 0.00 H new ATOM 451 N ALA A 32 -3.555 0.658 -0.349 1.00 0.00 N ATOM 452 CA ALA A 32 -4.542 1.724 -0.711 1.00 0.00 C ATOM 453 C ALA A 32 -4.843 2.604 0.510 1.00 0.00 C ATOM 454 O ALA A 32 -4.408 2.317 1.610 1.00 0.00 O ATOM 455 CB ALA A 32 -5.798 0.966 -1.144 1.00 0.00 C ATOM 0 H ALA A 32 -3.590 0.352 0.623 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.170 2.383 -1.495 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.573 1.678 -1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.563 0.329 -1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.154 0.351 -0.318 1.00 0.00 H new ATOM 461 N VAL A 33 -5.588 3.672 0.328 1.00 0.00 N ATOM 462 CA VAL A 33 -5.919 4.568 1.486 1.00 0.00 C ATOM 463 C VAL A 33 -6.603 3.758 2.594 1.00 0.00 C ATOM 464 O VAL A 33 -7.488 2.962 2.338 1.00 0.00 O ATOM 465 CB VAL A 33 -6.873 5.636 0.932 1.00 0.00 C ATOM 466 CG1 VAL A 33 -7.339 6.548 2.071 1.00 0.00 C ATOM 467 CG2 VAL A 33 -6.150 6.485 -0.119 1.00 0.00 C ATOM 0 H VAL A 33 -5.980 3.961 -0.568 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.026 5.021 1.918 1.00 0.00 H new ATOM 0 HB VAL A 33 -7.731 5.142 0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -8.016 7.306 1.677 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.858 5.954 2.824 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.475 7.034 2.525 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.832 7.241 -0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.289 6.974 0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.814 5.845 -0.935 1.00 0.00 H new