USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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 -162:sc= 1.43 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N CYS A 4 8.015 5.298 -3.608 1.00 0.00 N ATOM 38 CA CYS A 4 6.593 5.210 -3.160 1.00 0.00 C ATOM 39 C CYS A 4 5.776 4.387 -4.167 1.00 0.00 C ATOM 40 O CYS A 4 6.122 4.292 -5.330 1.00 0.00 O ATOM 41 CB CYS A 4 6.109 6.670 -3.078 1.00 0.00 C ATOM 42 SG CYS A 4 4.747 6.974 -4.239 1.00 0.00 S ATOM 0 HA CYS A 4 6.480 4.708 -2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.781 6.891 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.937 7.344 -3.299 1.00 0.00 H new ATOM 47 N GLY A 5 4.701 3.785 -3.723 1.00 0.00 N ATOM 48 CA GLY A 5 3.862 2.960 -4.640 1.00 0.00 C ATOM 49 C GLY A 5 2.842 3.852 -5.352 1.00 0.00 C ATOM 50 O GLY A 5 3.192 4.842 -5.966 1.00 0.00 O ATOM 0 H GLY A 5 4.368 3.831 -2.760 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.494 2.458 -5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.348 2.182 -4.076 1.00 0.00 H new ATOM 54 N GLY A 6 1.583 3.505 -5.273 1.00 0.00 N ATOM 55 CA GLY A 6 0.527 4.323 -5.942 1.00 0.00 C ATOM 56 C GLY A 6 -0.751 4.295 -5.096 1.00 0.00 C ATOM 57 O GLY A 6 -0.696 4.196 -3.884 1.00 0.00 O ATOM 0 H GLY A 6 1.239 2.686 -4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.871 5.350 -6.067 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.325 3.931 -6.939 1.00 0.00 H new ATOM 61 N PHE A 7 -1.898 4.377 -5.721 1.00 0.00 N ATOM 62 CA PHE A 7 -3.181 4.355 -4.947 1.00 0.00 C ATOM 63 C PHE A 7 -3.647 2.911 -4.701 1.00 0.00 C ATOM 64 O PHE A 7 -4.335 2.637 -3.737 1.00 0.00 O ATOM 65 CB PHE A 7 -4.195 5.108 -5.817 1.00 0.00 C ATOM 66 CG PHE A 7 -5.567 5.044 -5.177 1.00 0.00 C ATOM 67 CD1 PHE A 7 -5.771 5.578 -3.898 1.00 0.00 C ATOM 68 CD2 PHE A 7 -6.630 4.443 -5.861 1.00 0.00 C ATOM 69 CE1 PHE A 7 -7.038 5.513 -3.306 1.00 0.00 C ATOM 70 CE2 PHE A 7 -7.898 4.379 -5.269 1.00 0.00 C ATOM 71 CZ PHE A 7 -8.101 4.912 -3.990 1.00 0.00 C ATOM 0 H PHE A 7 -2.004 4.458 -6.732 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.066 4.816 -3.966 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.887 6.147 -5.935 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.228 4.670 -6.815 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.951 6.040 -3.369 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.473 4.028 -6.846 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.195 5.927 -2.321 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.719 3.919 -5.799 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.077 4.859 -3.532 1.00 0.00 H new ATOM 81 N TRP A 8 -3.284 1.996 -5.562 1.00 0.00 N ATOM 82 CA TRP A 8 -3.709 0.575 -5.375 1.00 0.00 C ATOM 83 C TRP A 8 -2.666 -0.365 -5.990 1.00 0.00 C ATOM 84 O TRP A 8 -2.909 -1.020 -6.987 1.00 0.00 O ATOM 85 CB TRP A 8 -5.054 0.470 -6.103 1.00 0.00 C ATOM 86 CG TRP A 8 -6.001 -0.362 -5.297 1.00 0.00 C ATOM 87 CD1 TRP A 8 -6.116 -1.709 -5.376 1.00 0.00 C ATOM 88 CD2 TRP A 8 -6.965 0.072 -4.294 1.00 0.00 C ATOM 89 NE1 TRP A 8 -7.090 -2.127 -4.487 1.00 0.00 N ATOM 90 CE2 TRP A 8 -7.643 -1.066 -3.798 1.00 0.00 C ATOM 91 CE3 TRP A 8 -7.314 1.333 -3.773 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -8.631 -0.958 -2.817 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -8.308 1.444 -2.788 1.00 0.00 C ATOM 94 CH2 TRP A 8 -8.965 0.301 -2.312 1.00 0.00 C ATOM 0 H TRP A 8 -2.711 2.171 -6.388 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.801 0.293 -4.326 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -5.472 1.464 -6.260 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -4.912 0.025 -7.088 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.541 -2.352 -6.027 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.366 -3.100 -4.356 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -6.814 2.220 -4.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.133 -1.841 -2.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -8.568 2.416 -2.395 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -9.729 0.394 -1.555 1.00 0.00 H new ATOM 105 N TRP A 9 -1.498 -0.429 -5.397 1.00 0.00 N ATOM 106 CA TRP A 9 -0.419 -1.318 -5.937 1.00 0.00 C ATOM 107 C TRP A 9 -0.422 -2.650 -5.179 1.00 0.00 C ATOM 108 O TRP A 9 -0.960 -2.745 -4.099 1.00 0.00 O ATOM 109 CB TRP A 9 0.887 -0.549 -5.697 1.00 0.00 C ATOM 110 CG TRP A 9 1.022 0.552 -6.710 1.00 0.00 C ATOM 111 CD1 TRP A 9 -0.009 1.210 -7.295 1.00 0.00 C ATOM 112 CD2 TRP A 9 2.238 1.135 -7.261 1.00 0.00 C ATOM 113 NE1 TRP A 9 0.497 2.154 -8.165 1.00 0.00 N ATOM 114 CE2 TRP A 9 1.875 2.150 -8.178 1.00 0.00 C ATOM 115 CE3 TRP A 9 3.606 0.887 -7.056 1.00 0.00 C ATOM 116 CZ2 TRP A 9 2.833 2.893 -8.863 1.00 0.00 C ATOM 117 CZ3 TRP A 9 4.574 1.634 -7.747 1.00 0.00 C ATOM 118 CH2 TRP A 9 4.187 2.636 -8.648 1.00 0.00 C ATOM 0 H TRP A 9 -1.244 0.097 -4.561 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.554 -1.553 -6.993 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.895 -0.132 -4.690 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.737 -1.227 -5.768 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.057 1.025 -7.110 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.079 2.779 -8.730 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.915 0.118 -6.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.530 3.663 -9.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.623 1.435 -7.583 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.936 3.208 -9.175 1.00 0.00 H new ATOM 129 N LYS A 10 0.157 -3.683 -5.737 1.00 0.00 N ATOM 130 CA LYS A 10 0.154 -5.006 -5.032 1.00 0.00 C ATOM 131 C LYS A 10 1.378 -5.160 -4.131 1.00 0.00 C ATOM 132 O LYS A 10 2.501 -4.947 -4.550 1.00 0.00 O ATOM 133 CB LYS A 10 0.192 -6.062 -6.133 1.00 0.00 C ATOM 134 CG LYS A 10 -1.230 -6.524 -6.455 1.00 0.00 C ATOM 135 CD LYS A 10 -1.812 -5.655 -7.574 1.00 0.00 C ATOM 136 CE LYS A 10 -1.165 -6.035 -8.911 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.129 -6.970 -9.559 1.00 0.00 N ATOM 0 H LYS A 10 0.628 -3.671 -6.642 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.724 -5.101 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.663 -5.652 -7.027 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.797 -6.911 -5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.223 -7.570 -6.760 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.856 -6.456 -5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.892 -5.791 -7.630 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.634 -4.601 -7.359 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.994 -5.154 -9.530 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.196 -6.511 -8.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.753 -7.273 -10.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.267 -7.802 -8.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.040 -6.488 -9.698 1.00 0.00 H new ATOM 151 N CYS A 11 1.165 -5.554 -2.903 1.00 0.00 N ATOM 152 CA CYS A 11 2.308 -5.755 -1.971 1.00 0.00 C ATOM 153 C CYS A 11 1.964 -6.819 -0.919 1.00 0.00 C ATOM 154 O CYS A 11 0.874 -7.365 -0.908 1.00 0.00 O ATOM 155 CB CYS A 11 2.546 -4.391 -1.319 1.00 0.00 C ATOM 156 SG CYS A 11 1.134 -3.938 -0.287 1.00 0.00 S ATOM 0 H CYS A 11 0.245 -5.745 -2.506 1.00 0.00 H new ATOM 0 HA CYS A 11 3.199 -6.110 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.452 -4.422 -0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.701 -3.634 -2.088 1.00 0.00 H new ATOM 161 N GLY A 12 2.883 -7.115 -0.031 1.00 0.00 N ATOM 162 CA GLY A 12 2.613 -8.137 1.024 1.00 0.00 C ATOM 163 C GLY A 12 2.241 -7.433 2.331 1.00 0.00 C ATOM 164 O GLY A 12 1.290 -6.673 2.387 1.00 0.00 O ATOM 0 H GLY A 12 3.810 -6.691 0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.803 -8.795 0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.493 -8.763 1.173 1.00 0.00 H new ATOM 168 N ARG A 13 2.988 -7.676 3.381 1.00 0.00 N ATOM 169 CA ARG A 13 2.692 -7.020 4.694 1.00 0.00 C ATOM 170 C ARG A 13 3.465 -5.694 4.803 1.00 0.00 C ATOM 171 O ARG A 13 4.187 -5.459 5.756 1.00 0.00 O ATOM 172 CB ARG A 13 3.169 -8.021 5.752 1.00 0.00 C ATOM 173 CG ARG A 13 2.324 -7.873 7.023 1.00 0.00 C ATOM 174 CD ARG A 13 3.150 -7.185 8.116 1.00 0.00 C ATOM 175 NE ARG A 13 3.932 -8.279 8.760 1.00 0.00 N ATOM 176 CZ ARG A 13 5.212 -8.400 8.519 1.00 0.00 C ATOM 177 NH1 ARG A 13 6.065 -7.585 9.086 1.00 0.00 N ATOM 178 NH2 ARG A 13 5.636 -9.337 7.712 1.00 0.00 N ATOM 0 H ARG A 13 3.793 -8.303 3.385 1.00 0.00 H new ATOM 0 HA ARG A 13 1.636 -6.780 4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.089 -9.038 5.367 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.221 -7.849 5.981 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.428 -7.290 6.810 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.992 -8.853 7.367 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.808 -6.426 7.693 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.507 -6.682 8.838 1.00 0.00 H new ATOM 0 HE ARG A 13 3.468 -8.934 9.389 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.732 -6.855 9.716 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.063 -7.680 8.898 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.969 -9.971 7.272 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.634 -9.434 7.522 1.00 0.00 H new ATOM 192 N GLY A 14 3.322 -4.828 3.830 1.00 0.00 N ATOM 193 CA GLY A 14 4.046 -3.524 3.867 1.00 0.00 C ATOM 194 C GLY A 14 5.510 -3.734 3.463 1.00 0.00 C ATOM 195 O GLY A 14 6.403 -3.116 4.010 1.00 0.00 O ATOM 0 H GLY A 14 2.733 -4.971 3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.570 -2.814 3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.993 -3.096 4.868 1.00 0.00 H new ATOM 199 N LYS A 15 5.760 -4.600 2.510 1.00 0.00 N ATOM 200 CA LYS A 15 7.170 -4.850 2.069 1.00 0.00 C ATOM 201 C LYS A 15 7.707 -3.636 1.295 1.00 0.00 C ATOM 202 O LYS A 15 8.699 -3.050 1.686 1.00 0.00 O ATOM 203 CB LYS A 15 7.105 -6.093 1.171 1.00 0.00 C ATOM 204 CG LYS A 15 8.021 -7.185 1.730 1.00 0.00 C ATOM 205 CD LYS A 15 8.764 -7.865 0.579 1.00 0.00 C ATOM 206 CE LYS A 15 9.971 -7.012 0.171 1.00 0.00 C ATOM 207 NZ LYS A 15 10.728 -7.849 -0.803 1.00 0.00 N ATOM 0 H LYS A 15 5.050 -5.144 2.019 1.00 0.00 H new ATOM 0 HA LYS A 15 7.843 -5.006 2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.080 -6.459 1.115 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.408 -5.836 0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.734 -6.753 2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.435 -7.919 2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.094 -8.859 0.882 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.095 -7.997 -0.271 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.654 -6.072 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.586 -6.760 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.569 -7.330 -1.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.023 -8.734 -0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.121 -8.067 -1.619 1.00 0.00 H new ATOM 221 N PRO A 16 7.028 -3.288 0.225 1.00 0.00 N ATOM 222 CA PRO A 16 7.444 -2.126 -0.598 1.00 0.00 C ATOM 223 C PRO A 16 7.049 -0.818 0.104 1.00 0.00 C ATOM 224 O PRO A 16 6.009 -0.746 0.732 1.00 0.00 O ATOM 225 CB PRO A 16 6.661 -2.304 -1.895 1.00 0.00 C ATOM 226 CG PRO A 16 5.461 -3.116 -1.522 1.00 0.00 C ATOM 227 CD PRO A 16 5.828 -3.938 -0.314 1.00 0.00 C ATOM 0 HA PRO A 16 8.520 -2.076 -0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.370 -1.341 -2.314 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.261 -2.812 -2.650 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.613 -2.468 -1.301 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.163 -3.761 -2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.021 -3.949 0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.027 -4.975 -0.585 1.00 0.00 H new ATOM 235 N PRO A 17 7.895 0.177 -0.022 1.00 0.00 N ATOM 236 CA PRO A 17 7.624 1.489 0.614 1.00 0.00 C ATOM 237 C PRO A 17 6.525 2.244 -0.144 1.00 0.00 C ATOM 238 O PRO A 17 6.780 2.875 -1.153 1.00 0.00 O ATOM 239 CB PRO A 17 8.957 2.225 0.506 1.00 0.00 C ATOM 240 CG PRO A 17 9.653 1.601 -0.660 1.00 0.00 C ATOM 241 CD PRO A 17 9.169 0.176 -0.756 1.00 0.00 C ATOM 0 HA PRO A 17 7.273 1.396 1.642 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.806 3.293 0.350 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.542 2.116 1.419 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.431 2.146 -1.578 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.734 1.632 -0.525 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.031 -0.128 -1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.883 -0.518 -0.313 1.00 0.00 H new ATOM 249 N CYS A 18 5.307 2.196 0.339 1.00 0.00 N ATOM 250 CA CYS A 18 4.200 2.928 -0.350 1.00 0.00 C ATOM 251 C CYS A 18 4.404 4.440 -0.177 1.00 0.00 C ATOM 252 O CYS A 18 5.325 4.874 0.493 1.00 0.00 O ATOM 253 CB CYS A 18 2.908 2.472 0.340 1.00 0.00 C ATOM 254 SG CYS A 18 1.733 1.892 -0.906 1.00 0.00 S ATOM 0 H CYS A 18 5.033 1.684 1.177 1.00 0.00 H new ATOM 0 HA CYS A 18 4.168 2.721 -1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.124 1.674 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.476 3.296 0.908 1.00 0.00 H new ATOM 259 N CYS A 19 3.559 5.245 -0.767 1.00 0.00 N ATOM 260 CA CYS A 19 3.723 6.726 -0.619 1.00 0.00 C ATOM 261 C CYS A 19 3.126 7.180 0.719 1.00 0.00 C ATOM 262 O CYS A 19 2.350 6.468 1.331 1.00 0.00 O ATOM 263 CB CYS A 19 2.967 7.364 -1.796 1.00 0.00 C ATOM 264 SG CYS A 19 3.095 6.319 -3.274 1.00 0.00 S ATOM 0 H CYS A 19 2.769 4.947 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 19 4.772 7.021 -0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.919 7.502 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.376 8.352 -2.006 1.00 0.00 H new ATOM 269 N LYS A 20 3.494 8.349 1.186 1.00 0.00 N ATOM 270 CA LYS A 20 2.960 8.846 2.489 1.00 0.00 C ATOM 271 C LYS A 20 1.426 8.864 2.468 1.00 0.00 C ATOM 272 O LYS A 20 0.817 9.525 1.649 1.00 0.00 O ATOM 273 CB LYS A 20 3.515 10.265 2.642 1.00 0.00 C ATOM 274 CG LYS A 20 3.267 10.760 4.070 1.00 0.00 C ATOM 275 CD LYS A 20 3.007 12.269 4.055 1.00 0.00 C ATOM 276 CE LYS A 20 1.590 12.546 3.538 1.00 0.00 C ATOM 277 NZ LYS A 20 0.838 13.071 4.713 1.00 0.00 N ATOM 0 H LYS A 20 4.143 8.981 0.718 1.00 0.00 H new ATOM 0 HA LYS A 20 3.256 8.206 3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.583 10.275 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.036 10.933 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.413 10.238 4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.129 10.536 4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.124 12.678 5.059 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.740 12.767 3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.603 13.271 2.724 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.129 11.638 3.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.141 13.282 4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.835 12.358 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.295 13.940 5.057 1.00 0.00 H new ATOM 291 N GLY A 21 0.801 8.138 3.365 1.00 0.00 N ATOM 292 CA GLY A 21 -0.693 8.103 3.404 1.00 0.00 C ATOM 293 C GLY A 21 -1.213 6.765 2.857 1.00 0.00 C ATOM 294 O GLY A 21 -2.366 6.426 3.043 1.00 0.00 O ATOM 0 H GLY A 21 1.264 7.568 4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.040 8.244 4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.098 8.926 2.815 1.00 0.00 H new ATOM 298 N TYR A 22 -0.381 6.000 2.184 1.00 0.00 N ATOM 299 CA TYR A 22 -0.840 4.689 1.630 1.00 0.00 C ATOM 300 C TYR A 22 -0.336 3.539 2.510 1.00 0.00 C ATOM 301 O TYR A 22 0.828 3.478 2.859 1.00 0.00 O ATOM 302 CB TYR A 22 -0.225 4.599 0.229 1.00 0.00 C ATOM 303 CG TYR A 22 -0.739 5.730 -0.636 1.00 0.00 C ATOM 304 CD1 TYR A 22 -0.194 7.016 -0.512 1.00 0.00 C ATOM 305 CD2 TYR A 22 -1.755 5.492 -1.567 1.00 0.00 C ATOM 306 CE1 TYR A 22 -0.666 8.059 -1.314 1.00 0.00 C ATOM 307 CE2 TYR A 22 -2.226 6.538 -2.371 1.00 0.00 C ATOM 308 CZ TYR A 22 -1.682 7.820 -2.244 1.00 0.00 C ATOM 309 OH TYR A 22 -2.146 8.850 -3.036 1.00 0.00 O ATOM 0 H TYR A 22 0.595 6.230 1.996 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.927 4.618 1.598 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.862 4.647 0.296 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.474 3.640 -0.226 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.592 7.201 0.205 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.176 4.502 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.246 9.049 -1.215 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.011 6.354 -3.090 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.851 8.515 -3.629 1.00 0.00 H new ATOM 319 N ALA A 23 -1.206 2.631 2.867 1.00 0.00 N ATOM 320 CA ALA A 23 -0.792 1.479 3.724 1.00 0.00 C ATOM 321 C ALA A 23 -0.987 0.161 2.970 1.00 0.00 C ATOM 322 O ALA A 23 -1.895 0.022 2.171 1.00 0.00 O ATOM 323 CB ALA A 23 -1.714 1.539 4.944 1.00 0.00 C ATOM 0 H ALA A 23 -2.191 2.637 2.601 1.00 0.00 H new ATOM 0 HA ALA A 23 0.260 1.532 4.005 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.472 0.722 5.624 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.577 2.491 5.457 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.751 1.447 4.621 1.00 0.00 H new ATOM 329 N CYS A 24 -0.146 -0.810 3.223 1.00 0.00 N ATOM 330 CA CYS A 24 -0.285 -2.123 2.525 1.00 0.00 C ATOM 331 C CYS A 24 -1.204 -3.047 3.324 1.00 0.00 C ATOM 332 O CYS A 24 -1.411 -2.858 4.509 1.00 0.00 O ATOM 333 CB CYS A 24 1.130 -2.705 2.466 1.00 0.00 C ATOM 334 SG CYS A 24 1.837 -2.410 0.831 1.00 0.00 S ATOM 0 H CYS A 24 0.630 -0.750 3.882 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.719 -2.013 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.755 -2.246 3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.103 -3.775 2.675 1.00 0.00 H new ATOM 339 N SER A 25 -1.758 -4.041 2.683 1.00 0.00 N ATOM 340 CA SER A 25 -2.668 -4.979 3.398 1.00 0.00 C ATOM 341 C SER A 25 -2.266 -6.432 3.121 1.00 0.00 C ATOM 342 O SER A 25 -2.300 -6.891 1.997 1.00 0.00 O ATOM 343 CB SER A 25 -4.058 -4.689 2.834 1.00 0.00 C ATOM 344 OG SER A 25 -4.675 -3.671 3.611 1.00 0.00 O ATOM 0 H SER A 25 -1.619 -4.243 1.693 1.00 0.00 H new ATOM 0 HA SER A 25 -2.630 -4.844 4.479 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.983 -4.373 1.793 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.666 -5.594 2.850 1.00 0.00 H new ATOM 0 HG SER A 25 -5.642 -3.678 3.451 1.00 0.00 H new ATOM 350 N LYS A 26 -1.890 -7.156 4.146 1.00 0.00 N ATOM 351 CA LYS A 26 -1.495 -8.588 3.957 1.00 0.00 C ATOM 352 C LYS A 26 -2.732 -9.425 3.605 1.00 0.00 C ATOM 353 O LYS A 26 -2.670 -10.332 2.796 1.00 0.00 O ATOM 354 CB LYS A 26 -0.906 -9.019 5.306 1.00 0.00 C ATOM 355 CG LYS A 26 -0.666 -10.535 5.314 1.00 0.00 C ATOM 356 CD LYS A 26 -1.482 -11.176 6.440 1.00 0.00 C ATOM 357 CE LYS A 26 -1.953 -12.569 6.007 1.00 0.00 C ATOM 358 NZ LYS A 26 -3.153 -12.854 6.846 1.00 0.00 N ATOM 0 H LYS A 26 -1.839 -6.818 5.107 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.779 -8.724 3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.031 -8.493 5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.586 -8.746 6.113 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.952 -10.964 4.354 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.394 -10.745 5.454 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.877 -11.250 7.344 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.341 -10.550 6.682 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.201 -12.589 4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.175 -13.315 6.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.530 -13.793 6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.886 -12.836 7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.880 -12.132 6.668 1.00 0.00 H new ATOM 372 N THR A 27 -3.854 -9.117 4.207 1.00 0.00 N ATOM 373 CA THR A 27 -5.110 -9.879 3.915 1.00 0.00 C ATOM 374 C THR A 27 -5.629 -9.530 2.517 1.00 0.00 C ATOM 375 O THR A 27 -6.098 -10.382 1.788 1.00 0.00 O ATOM 376 CB THR A 27 -6.117 -9.429 4.984 1.00 0.00 C ATOM 377 OG1 THR A 27 -5.512 -9.493 6.271 1.00 0.00 O ATOM 378 CG2 THR A 27 -7.344 -10.343 4.952 1.00 0.00 C ATOM 0 H THR A 27 -3.955 -8.367 4.891 1.00 0.00 H new ATOM 0 HA THR A 27 -4.947 -10.956 3.938 1.00 0.00 H new ATOM 0 HB THR A 27 -6.423 -8.403 4.779 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.157 -9.204 6.950 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.057 -10.022 5.711 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.812 -10.289 3.969 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.038 -11.370 5.153 1.00 0.00 H new ATOM 386 N TRP A 28 -5.547 -8.277 2.143 1.00 0.00 N ATOM 387 CA TRP A 28 -6.033 -7.854 0.792 1.00 0.00 C ATOM 388 C TRP A 28 -4.990 -8.214 -0.271 1.00 0.00 C ATOM 389 O TRP A 28 -5.305 -8.807 -1.286 1.00 0.00 O ATOM 390 CB TRP A 28 -6.217 -6.332 0.880 1.00 0.00 C ATOM 391 CG TRP A 28 -7.235 -5.985 1.929 1.00 0.00 C ATOM 392 CD1 TRP A 28 -7.972 -6.877 2.636 1.00 0.00 C ATOM 393 CD2 TRP A 28 -7.635 -4.665 2.400 1.00 0.00 C ATOM 394 NE1 TRP A 28 -8.788 -6.190 3.512 1.00 0.00 N ATOM 395 CE2 TRP A 28 -8.622 -4.824 3.402 1.00 0.00 C ATOM 396 CE3 TRP A 28 -7.243 -3.359 2.060 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -9.198 -3.727 4.043 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -7.820 -2.252 2.702 1.00 0.00 C ATOM 399 CH2 TRP A 28 -8.795 -2.436 3.692 1.00 0.00 C ATOM 0 H TRP A 28 -5.163 -7.526 2.717 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.962 -8.351 0.513 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.265 -5.858 1.118 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.535 -5.942 -0.087 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.928 -7.951 2.531 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.435 -6.637 4.162 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.492 -3.206 1.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -9.949 -3.874 4.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.511 -1.253 2.432 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.234 -1.580 4.183 1.00 0.00 H new ATOM 410 N GLY A 29 -3.750 -7.870 -0.033 1.00 0.00 N ATOM 411 CA GLY A 29 -2.666 -8.195 -1.007 1.00 0.00 C ATOM 412 C GLY A 29 -2.256 -6.952 -1.808 1.00 0.00 C ATOM 413 O GLY A 29 -1.635 -7.067 -2.849 1.00 0.00 O ATOM 0 H GLY A 29 -3.440 -7.373 0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.801 -8.591 -0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.006 -8.975 -1.688 1.00 0.00 H new ATOM 417 N TRP A 30 -2.581 -5.765 -1.344 1.00 0.00 N ATOM 418 CA TRP A 30 -2.185 -4.538 -2.105 1.00 0.00 C ATOM 419 C TRP A 30 -1.982 -3.342 -1.162 1.00 0.00 C ATOM 420 O TRP A 30 -2.128 -3.453 0.040 1.00 0.00 O ATOM 421 CB TRP A 30 -3.328 -4.287 -3.107 1.00 0.00 C ATOM 422 CG TRP A 30 -4.546 -3.758 -2.410 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.661 -2.523 -1.872 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.825 -4.422 -2.186 1.00 0.00 C ATOM 425 NE1 TRP A 30 -5.917 -2.391 -1.318 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.674 -3.532 -1.488 1.00 0.00 C ATOM 427 CE3 TRP A 30 -6.323 -5.696 -2.513 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.973 -3.893 -1.125 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -7.629 -6.062 -2.151 1.00 0.00 C ATOM 430 CH2 TRP A 30 -8.453 -5.162 -1.458 1.00 0.00 C ATOM 0 H TRP A 30 -3.098 -5.596 -0.481 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.233 -4.671 -2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.002 -3.576 -3.866 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.574 -5.215 -3.624 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.894 -1.763 -1.876 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.246 -1.552 -0.841 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.697 -6.397 -3.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.602 -3.196 -0.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.002 -7.043 -2.407 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.457 -5.450 -1.182 1.00 0.00 H new ATOM 441 N CYS A 31 -1.647 -2.200 -1.712 1.00 0.00 N ATOM 442 CA CYS A 31 -1.427 -0.981 -0.876 1.00 0.00 C ATOM 443 C CYS A 31 -2.333 0.157 -1.351 1.00 0.00 C ATOM 444 O CYS A 31 -2.380 0.477 -2.526 1.00 0.00 O ATOM 445 CB CYS A 31 0.039 -0.602 -1.085 1.00 0.00 C ATOM 446 SG CYS A 31 0.508 0.661 0.121 1.00 0.00 S ATOM 0 H CYS A 31 -1.516 -2.061 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.656 -1.164 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.673 -1.481 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.189 -0.228 -2.098 1.00 0.00 H new ATOM 451 N ALA A 32 -3.042 0.773 -0.440 1.00 0.00 N ATOM 452 CA ALA A 32 -3.945 1.902 -0.818 1.00 0.00 C ATOM 453 C ALA A 32 -4.029 2.918 0.329 1.00 0.00 C ATOM 454 O ALA A 32 -3.566 2.665 1.425 1.00 0.00 O ATOM 455 CB ALA A 32 -5.307 1.254 -1.077 1.00 0.00 C ATOM 0 H ALA A 32 -3.034 0.542 0.553 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.587 2.446 -1.692 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.027 2.022 -1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.216 0.526 -1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.649 0.752 -0.172 1.00 0.00 H new ATOM 461 N VAL A 33 -4.613 4.067 0.081 1.00 0.00 N ATOM 462 CA VAL A 33 -4.725 5.108 1.156 1.00 0.00 C ATOM 463 C VAL A 33 -5.522 4.563 2.349 1.00 0.00 C ATOM 464 O VAL A 33 -6.305 3.641 2.215 1.00 0.00 O ATOM 465 CB VAL A 33 -5.463 6.289 0.511 1.00 0.00 C ATOM 466 CG1 VAL A 33 -5.623 7.417 1.532 1.00 0.00 C ATOM 467 CG2 VAL A 33 -4.660 6.815 -0.680 1.00 0.00 C ATOM 0 H VAL A 33 -5.017 4.330 -0.818 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.747 5.403 1.536 1.00 0.00 H new ATOM 0 HB VAL A 33 -6.443 5.950 0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.147 8.254 1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.196 7.056 2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.640 7.746 1.868 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.189 7.653 -1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.679 7.146 -0.340 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.539 6.021 -1.417 1.00 0.00 H new