USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 7 SER OG : rot 180:sc= 0.888 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -112:sc= 1.06 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= 1.12 (180deg=0.927) USER MOD Single : A 18 SER OG : rot 73:sc= 1.15 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= 2.14 (180deg=0.587) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -12.042 -24.894 -1.904 1.00 0.00 N ATOM 22 CA LEU A 2 -10.858 -24.080 -2.064 1.00 0.00 C ATOM 23 C LEU A 2 -11.327 -22.650 -2.265 1.00 0.00 C ATOM 24 O LEU A 2 -12.511 -22.466 -2.564 1.00 0.00 O ATOM 25 CB LEU A 2 -9.959 -24.549 -3.253 1.00 0.00 C ATOM 26 CG LEU A 2 -10.477 -24.320 -4.697 1.00 0.00 C ATOM 27 CD1 LEU A 2 -9.348 -24.608 -5.700 1.00 0.00 C ATOM 28 CD2 LEU A 2 -11.704 -25.170 -5.065 1.00 0.00 C ATOM 0 HA LEU A 2 -10.231 -24.169 -1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.996 -24.047 -3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.775 -25.616 -3.131 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.794 -23.278 -4.743 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.713 -24.447 -6.714 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.509 -23.940 -5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.020 -25.642 -5.592 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.004 -24.951 -6.090 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.454 -26.227 -4.978 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.526 -24.935 -4.388 1.00 0.00 H new ATOM 40 N PRO A 3 -10.517 -21.602 -2.143 1.00 0.00 N ATOM 41 CA PRO A 3 -11.069 -20.254 -2.198 1.00 0.00 C ATOM 42 C PRO A 3 -11.094 -19.779 -3.642 1.00 0.00 C ATOM 43 O PRO A 3 -10.071 -19.408 -4.221 1.00 0.00 O ATOM 44 CB PRO A 3 -10.107 -19.425 -1.326 1.00 0.00 C ATOM 45 CG PRO A 3 -8.781 -20.191 -1.370 1.00 0.00 C ATOM 46 CD PRO A 3 -9.237 -21.647 -1.428 1.00 0.00 C ATOM 0 HA PRO A 3 -12.095 -20.177 -1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.993 -18.413 -1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.478 -19.334 -0.305 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.184 -19.918 -2.241 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.169 -19.993 -0.490 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.512 -22.270 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.355 -22.066 -0.429 1.00 0.00 H new ATOM 54 N ILE A 4 -12.301 -19.754 -4.240 1.00 0.00 N ATOM 55 CA ILE A 4 -12.539 -19.432 -5.640 1.00 0.00 C ATOM 56 C ILE A 4 -12.101 -18.024 -6.004 1.00 0.00 C ATOM 57 O ILE A 4 -11.434 -17.806 -7.014 1.00 0.00 O ATOM 58 CB ILE A 4 -14.011 -19.636 -6.003 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.532 -21.036 -5.576 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.230 -19.409 -7.517 1.00 0.00 C ATOM 61 CD1 ILE A 4 -13.766 -22.227 -6.171 1.00 0.00 C ATOM 0 H ILE A 4 -13.161 -19.967 -3.734 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.926 -20.120 -6.222 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.588 -18.897 -5.447 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.492 -21.105 -4.489 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.580 -21.119 -5.862 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.282 -19.558 -7.759 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.938 -18.392 -7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.624 -20.117 -8.082 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.206 -23.158 -5.813 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.827 -22.192 -7.259 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.721 -22.178 -5.864 1.00 0.00 H new ATOM 73 N LEU A 5 -12.414 -17.035 -5.141 1.00 0.00 N ATOM 74 CA LEU A 5 -12.047 -15.642 -5.316 1.00 0.00 C ATOM 75 C LEU A 5 -10.540 -15.440 -5.354 1.00 0.00 C ATOM 76 O LEU A 5 -10.018 -14.755 -6.227 1.00 0.00 O ATOM 77 CB LEU A 5 -12.643 -14.748 -4.193 1.00 0.00 C ATOM 78 CG LEU A 5 -14.190 -14.643 -4.122 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.819 -14.256 -5.470 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.888 -15.882 -3.531 1.00 0.00 C ATOM 0 H LEU A 5 -12.943 -17.203 -4.285 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.464 -15.346 -6.278 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.285 -15.124 -3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.240 -13.742 -4.311 1.00 0.00 H new ATOM 0 HG LEU A 5 -14.366 -13.831 -3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.902 -14.197 -5.363 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.432 -13.287 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.569 -15.009 -6.218 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.966 -15.721 -3.519 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.658 -16.755 -4.141 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.535 -16.048 -2.513 1.00 0.00 H new ATOM 92 N ALA A 6 -9.792 -16.096 -4.442 1.00 0.00 N ATOM 93 CA ALA A 6 -8.342 -16.096 -4.439 1.00 0.00 C ATOM 94 C ALA A 6 -7.755 -16.759 -5.679 1.00 0.00 C ATOM 95 O ALA A 6 -6.818 -16.252 -6.288 1.00 0.00 O ATOM 96 CB ALA A 6 -7.822 -16.794 -3.169 1.00 0.00 C ATOM 0 H ALA A 6 -10.199 -16.643 -3.683 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.018 -15.055 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.732 -16.791 -3.172 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.184 -16.263 -2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.182 -17.823 -3.146 1.00 0.00 H new ATOM 102 N SER A 7 -8.330 -17.898 -6.121 1.00 0.00 N ATOM 103 CA SER A 7 -7.923 -18.576 -7.349 1.00 0.00 C ATOM 104 C SER A 7 -8.122 -17.737 -8.603 1.00 0.00 C ATOM 105 O SER A 7 -7.267 -17.715 -9.485 1.00 0.00 O ATOM 106 CB SER A 7 -8.675 -19.923 -7.549 1.00 0.00 C ATOM 107 OG SER A 7 -8.069 -20.736 -8.565 1.00 0.00 O ATOM 0 H SER A 7 -9.090 -18.366 -5.628 1.00 0.00 H new ATOM 0 HA SER A 7 -6.856 -18.755 -7.215 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.690 -20.472 -6.608 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.712 -19.722 -7.817 1.00 0.00 H new ATOM 0 HG SER A 7 -8.571 -21.573 -8.657 1.00 0.00 H new ATOM 113 N LEU A 8 -9.260 -17.023 -8.721 1.00 0.00 N ATOM 114 CA LEU A 8 -9.517 -16.079 -9.796 1.00 0.00 C ATOM 115 C LEU A 8 -8.590 -14.871 -9.744 1.00 0.00 C ATOM 116 O LEU A 8 -7.957 -14.506 -10.736 1.00 0.00 O ATOM 117 CB LEU A 8 -11.009 -15.649 -9.730 1.00 0.00 C ATOM 118 CG LEU A 8 -11.581 -14.812 -10.906 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.238 -13.313 -10.832 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.221 -15.386 -12.285 1.00 0.00 C ATOM 0 H LEU A 8 -10.030 -17.097 -8.056 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.313 -16.569 -10.748 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.613 -16.552 -9.639 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.151 -15.077 -8.813 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.661 -14.892 -10.786 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.673 -12.798 -11.688 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.642 -12.892 -9.911 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.155 -13.186 -10.844 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.650 -14.756 -13.064 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.137 -15.413 -12.396 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -11.620 -16.396 -12.374 1.00 0.00 H new ATOM 132 N ALA A 9 -8.434 -14.262 -8.551 1.00 0.00 N ATOM 133 CA ALA A 9 -7.593 -13.108 -8.316 1.00 0.00 C ATOM 134 C ALA A 9 -6.119 -13.366 -8.589 1.00 0.00 C ATOM 135 O ALA A 9 -5.433 -12.528 -9.163 1.00 0.00 O ATOM 136 CB ALA A 9 -7.792 -12.605 -6.874 1.00 0.00 C ATOM 0 H ALA A 9 -8.912 -14.583 -7.709 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.902 -12.342 -9.027 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.157 -11.736 -6.701 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.836 -12.327 -6.726 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.524 -13.395 -6.173 1.00 0.00 H new ATOM 142 N ALA A 10 -5.602 -14.553 -8.222 1.00 0.00 N ATOM 143 CA ALA A 10 -4.252 -14.988 -8.518 1.00 0.00 C ATOM 144 C ALA A 10 -3.931 -15.075 -10.006 1.00 0.00 C ATOM 145 O ALA A 10 -2.812 -14.797 -10.422 1.00 0.00 O ATOM 146 CB ALA A 10 -4.007 -16.361 -7.862 1.00 0.00 C ATOM 0 H ALA A 10 -6.138 -15.245 -7.698 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.589 -14.225 -8.110 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.992 -16.693 -8.082 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.136 -16.277 -6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.719 -17.085 -8.257 1.00 0.00 H new ATOM 152 N LYS A 11 -4.904 -15.474 -10.849 1.00 0.00 N ATOM 153 CA LYS A 11 -4.731 -15.506 -12.293 1.00 0.00 C ATOM 154 C LYS A 11 -4.895 -14.133 -12.935 1.00 0.00 C ATOM 155 O LYS A 11 -4.054 -13.676 -13.706 1.00 0.00 O ATOM 156 CB LYS A 11 -5.778 -16.469 -12.906 1.00 0.00 C ATOM 157 CG LYS A 11 -5.569 -17.929 -12.474 1.00 0.00 C ATOM 158 CD LYS A 11 -6.875 -18.738 -12.508 1.00 0.00 C ATOM 159 CE LYS A 11 -6.708 -20.127 -11.885 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.015 -20.652 -11.436 1.00 0.00 N ATOM 0 H LYS A 11 -5.826 -15.780 -10.537 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.714 -15.845 -12.491 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.777 -16.147 -12.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.730 -16.406 -13.993 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.836 -18.399 -13.130 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.156 -17.952 -11.466 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.653 -18.193 -11.974 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.210 -18.842 -13.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.266 -20.808 -12.612 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.021 -20.073 -11.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.031 -20.701 -10.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.774 -20.021 -11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.161 -21.603 -11.830 1.00 0.00 H new ATOM 174 N PHE A 12 -5.989 -13.415 -12.614 1.00 0.00 N ATOM 175 CA PHE A 12 -6.292 -12.115 -13.191 1.00 0.00 C ATOM 176 C PHE A 12 -5.327 -11.017 -12.734 1.00 0.00 C ATOM 177 O PHE A 12 -4.848 -10.179 -13.508 1.00 0.00 O ATOM 178 CB PHE A 12 -7.757 -11.749 -12.821 1.00 0.00 C ATOM 179 CG PHE A 12 -8.234 -10.506 -13.524 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.456 -9.319 -12.806 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.455 -10.516 -14.911 1.00 0.00 C ATOM 182 CE1 PHE A 12 -8.891 -8.160 -13.462 1.00 0.00 C ATOM 183 CE2 PHE A 12 -8.890 -9.359 -15.571 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.108 -8.181 -14.846 1.00 0.00 C ATOM 0 H PHE A 12 -6.685 -13.734 -11.940 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.172 -12.183 -14.272 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.412 -12.582 -13.077 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.831 -11.605 -11.743 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.290 -9.300 -11.739 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.288 -11.423 -15.473 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.059 -7.252 -12.902 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.057 -9.376 -16.638 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.443 -7.289 -15.354 1.00 0.00 H new ATOM 194 N GLY A 13 -5.008 -11.013 -11.430 1.00 0.00 N ATOM 195 CA GLY A 13 -4.333 -9.927 -10.748 1.00 0.00 C ATOM 196 C GLY A 13 -3.119 -10.285 -9.922 1.00 0.00 C ATOM 197 O GLY A 13 -3.008 -9.676 -8.861 1.00 0.00 O ATOM 0 H GLY A 13 -5.225 -11.796 -10.813 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.030 -9.194 -11.495 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.055 -9.437 -10.095 1.00 0.00 H new ATOM 201 N PRO A 14 -2.143 -11.146 -10.264 1.00 0.00 N ATOM 202 CA PRO A 14 -0.952 -11.401 -9.434 1.00 0.00 C ATOM 203 C PRO A 14 -0.136 -10.138 -9.201 1.00 0.00 C ATOM 204 O PRO A 14 0.612 -10.033 -8.230 1.00 0.00 O ATOM 205 CB PRO A 14 -0.171 -12.465 -10.221 1.00 0.00 C ATOM 206 CG PRO A 14 -0.567 -12.227 -11.682 1.00 0.00 C ATOM 207 CD PRO A 14 -2.034 -11.817 -11.565 1.00 0.00 C ATOM 0 HA PRO A 14 -1.209 -11.739 -8.430 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.904 -12.355 -10.078 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.435 -13.472 -9.897 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.037 -11.446 -12.144 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.444 -13.125 -12.287 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.323 -11.150 -12.377 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.691 -12.685 -11.617 1.00 0.00 H new ATOM 215 N LYS A 15 -0.314 -9.154 -10.095 1.00 0.00 N ATOM 216 CA LYS A 15 0.195 -7.806 -10.049 1.00 0.00 C ATOM 217 C LYS A 15 -0.188 -7.063 -8.764 1.00 0.00 C ATOM 218 O LYS A 15 0.661 -6.443 -8.131 1.00 0.00 O ATOM 219 CB LYS A 15 -0.389 -7.060 -11.286 1.00 0.00 C ATOM 220 CG LYS A 15 0.086 -7.623 -12.648 1.00 0.00 C ATOM 221 CD LYS A 15 -0.946 -7.514 -13.799 1.00 0.00 C ATOM 222 CE LYS A 15 -2.039 -8.595 -13.723 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.027 -8.537 -14.830 1.00 0.00 N ATOM 0 H LYS A 15 -0.869 -9.312 -10.936 1.00 0.00 H new ATOM 0 HA LYS A 15 1.284 -7.838 -10.063 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.477 -7.108 -11.245 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.114 -6.007 -11.225 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.994 -7.098 -12.944 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.352 -8.672 -12.517 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.412 -6.529 -13.771 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.428 -7.594 -14.755 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.565 -9.577 -13.724 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.566 -8.497 -12.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.865 -9.098 -14.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.308 -7.549 -14.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.601 -8.923 -15.697 1.00 0.00 H new ATOM 237 N LEU A 16 -1.463 -7.134 -8.307 1.00 0.00 N ATOM 238 CA LEU A 16 -1.893 -6.453 -7.089 1.00 0.00 C ATOM 239 C LEU A 16 -1.294 -7.053 -5.825 1.00 0.00 C ATOM 240 O LEU A 16 -0.845 -6.338 -4.930 1.00 0.00 O ATOM 241 CB LEU A 16 -3.439 -6.287 -7.010 1.00 0.00 C ATOM 242 CG LEU A 16 -4.283 -7.533 -6.659 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.586 -7.627 -5.154 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.603 -7.537 -7.445 1.00 0.00 C ATOM 0 H LEU A 16 -2.202 -7.660 -8.774 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.485 -5.444 -7.152 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.655 -5.517 -6.269 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.784 -5.909 -7.972 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.687 -8.401 -6.939 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.181 -8.519 -4.958 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.651 -7.685 -4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.141 -6.744 -4.839 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.181 -8.423 -7.182 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.176 -6.644 -7.198 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.390 -7.547 -8.514 1.00 0.00 H new ATOM 256 N PHE A 17 -1.218 -8.400 -5.752 1.00 0.00 N ATOM 257 CA PHE A 17 -0.602 -9.132 -4.658 1.00 0.00 C ATOM 258 C PHE A 17 0.879 -8.830 -4.536 1.00 0.00 C ATOM 259 O PHE A 17 1.385 -8.572 -3.447 1.00 0.00 O ATOM 260 CB PHE A 17 -0.795 -10.660 -4.819 1.00 0.00 C ATOM 261 CG PHE A 17 -2.254 -10.989 -4.697 1.00 0.00 C ATOM 262 CD1 PHE A 17 -3.028 -11.242 -5.838 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.871 -11.018 -3.435 1.00 0.00 C ATOM 264 CE1 PHE A 17 -4.396 -11.509 -5.726 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.240 -11.292 -3.317 1.00 0.00 C ATOM 266 CZ PHE A 17 -5.004 -11.537 -4.465 1.00 0.00 C ATOM 0 H PHE A 17 -1.597 -9.010 -6.477 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.103 -8.800 -3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.416 -10.986 -5.788 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.225 -11.193 -4.058 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.563 -11.231 -6.813 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.285 -10.827 -2.548 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.984 -11.694 -6.613 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.705 -11.314 -2.343 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.060 -11.747 -4.378 1.00 0.00 H new ATOM 276 N SER A 18 1.586 -8.781 -5.682 1.00 0.00 N ATOM 277 CA SER A 18 2.996 -8.419 -5.776 1.00 0.00 C ATOM 278 C SER A 18 3.285 -7.019 -5.266 1.00 0.00 C ATOM 279 O SER A 18 4.265 -6.780 -4.564 1.00 0.00 O ATOM 280 CB SER A 18 3.516 -8.488 -7.234 1.00 0.00 C ATOM 281 OG SER A 18 3.348 -9.798 -7.774 1.00 0.00 O ATOM 0 H SER A 18 1.171 -9.000 -6.588 1.00 0.00 H new ATOM 0 HA SER A 18 3.507 -9.150 -5.149 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.981 -7.765 -7.850 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.570 -8.211 -7.262 1.00 0.00 H new ATOM 0 HG SER A 18 2.399 -9.956 -7.960 1.00 0.00 H new ATOM 287 N LEU A 19 2.410 -6.041 -5.581 1.00 0.00 N ATOM 288 CA LEU A 19 2.505 -4.698 -5.040 1.00 0.00 C ATOM 289 C LEU A 19 2.339 -4.621 -3.526 1.00 0.00 C ATOM 290 O LEU A 19 3.071 -3.886 -2.859 1.00 0.00 O ATOM 291 CB LEU A 19 1.476 -3.746 -5.701 1.00 0.00 C ATOM 292 CG LEU A 19 1.758 -3.426 -7.184 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.548 -2.719 -7.811 1.00 0.00 C ATOM 294 CD2 LEU A 19 3.022 -2.570 -7.366 1.00 0.00 C ATOM 0 H LEU A 19 1.624 -6.175 -6.218 1.00 0.00 H new ATOM 0 HA LEU A 19 3.521 -4.382 -5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.485 -4.192 -5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.452 -2.812 -5.140 1.00 0.00 H new ATOM 0 HG LEU A 19 1.932 -4.374 -7.692 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.758 -2.498 -8.857 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.326 -3.367 -7.745 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.352 -1.790 -7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.178 -2.372 -8.426 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.902 -1.626 -6.834 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.884 -3.104 -6.966 1.00 0.00 H new ATOM 306 N VAL A 20 1.382 -5.359 -2.922 1.00 0.00 N ATOM 307 CA VAL A 20 1.179 -5.298 -1.480 1.00 0.00 C ATOM 308 C VAL A 20 2.136 -6.177 -0.672 1.00 0.00 C ATOM 309 O VAL A 20 2.892 -5.656 0.156 1.00 0.00 O ATOM 310 CB VAL A 20 -0.289 -5.484 -1.082 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.861 -6.866 -1.451 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.483 -5.178 0.417 1.00 0.00 C ATOM 0 H VAL A 20 0.751 -5.992 -3.413 1.00 0.00 H new ATOM 0 HA VAL A 20 1.446 -4.279 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.862 -4.767 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.904 -6.923 -1.138 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.797 -7.010 -2.530 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.288 -7.644 -0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.531 -5.315 0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.133 -5.854 1.009 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.189 -4.148 0.619 1.00 0.00 H new ATOM 322 N THR A 21 2.221 -7.505 -0.921 1.00 0.00 N ATOM 323 CA THR A 21 2.884 -8.451 -0.011 1.00 0.00 C ATOM 324 C THR A 21 4.295 -8.769 -0.480 1.00 0.00 C ATOM 325 O THR A 21 4.723 -9.895 -0.716 1.00 0.00 O ATOM 326 CB THR A 21 2.038 -9.671 0.378 1.00 0.00 C ATOM 327 OG1 THR A 21 2.633 -10.399 1.444 1.00 0.00 O ATOM 328 CG2 THR A 21 1.755 -10.640 -0.779 1.00 0.00 C ATOM 0 H THR A 21 1.832 -7.943 -1.756 1.00 0.00 H new ATOM 0 HA THR A 21 2.989 -7.939 0.945 1.00 0.00 H new ATOM 0 HB THR A 21 1.083 -9.248 0.690 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.070 -11.169 1.669 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.152 -11.473 -0.417 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.215 -10.117 -1.568 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.697 -11.019 -1.175 1.00 0.00 H new ATOM 336 N LYS A 22 5.089 -7.690 -0.592 1.00 0.00 N ATOM 337 CA LYS A 22 6.473 -7.673 -1.026 1.00 0.00 C ATOM 338 C LYS A 22 7.395 -8.486 -0.125 1.00 0.00 C ATOM 339 O LYS A 22 8.282 -9.197 -0.586 1.00 0.00 O ATOM 340 CB LYS A 22 6.956 -6.204 -1.059 1.00 0.00 C ATOM 341 CG LYS A 22 6.152 -5.331 -2.040 1.00 0.00 C ATOM 342 CD LYS A 22 6.400 -3.824 -1.853 1.00 0.00 C ATOM 343 CE LYS A 22 5.825 -3.220 -0.561 1.00 0.00 C ATOM 344 NZ LYS A 22 4.353 -3.327 -0.546 1.00 0.00 N ATOM 0 H LYS A 22 4.749 -6.756 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 22 6.515 -8.133 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.881 -5.780 -0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.009 -6.179 -1.338 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.410 -5.611 -3.061 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.089 -5.536 -1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.475 -3.644 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.973 -3.294 -2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.241 -3.736 0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.120 -2.174 -0.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.960 -2.618 0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.983 -3.160 -1.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.077 -4.279 -0.230 1.00 0.00 H new