USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 1 GLY N :NH3+ -116:sc= 0.0993 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -179:sc= 1.22 (180deg=1.16) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0165 (180deg=-0.199) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.02 X(o=-0.02,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 91:sc= 0.0999 USER MOD Single : A 23 HIS : no HD1:sc= -0.347 X(o=-0.35,f=-0.72) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.764 -5.854 2.965 1.00 0.00 N ATOM 2 CA GLY A 1 20.460 -6.489 3.272 1.00 0.00 C ATOM 3 C GLY A 1 19.362 -5.993 2.358 1.00 0.00 C ATOM 4 O GLY A 1 19.578 -5.088 1.550 1.00 0.00 O ATOM 0 H1 GLY A 1 22.435 -6.579 2.639 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.636 -5.141 2.219 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.137 -5.396 3.821 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.551 -7.571 3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.191 -6.283 4.308 1.00 0.00 H new ATOM 10 N TRP A 2 18.178 -6.570 2.490 1.00 0.00 N ATOM 11 CA TRP A 2 17.053 -6.223 1.631 1.00 0.00 C ATOM 12 C TRP A 2 16.267 -5.043 2.198 1.00 0.00 C ATOM 13 O TRP A 2 15.086 -5.160 2.521 1.00 0.00 O ATOM 14 CB TRP A 2 16.137 -7.435 1.449 1.00 0.00 C ATOM 15 CG TRP A 2 16.764 -8.544 0.660 1.00 0.00 C ATOM 16 CD1 TRP A 2 16.818 -8.647 -0.700 1.00 0.00 C ATOM 17 CD2 TRP A 2 17.413 -9.714 1.178 1.00 0.00 C ATOM 18 NE1 TRP A 2 17.470 -9.801 -1.060 1.00 0.00 N ATOM 19 CE2 TRP A 2 17.841 -10.476 0.074 1.00 0.00 C ATOM 20 CE3 TRP A 2 17.677 -10.191 2.465 1.00 0.00 C ATOM 21 CZ2 TRP A 2 18.515 -11.685 0.219 1.00 0.00 C ATOM 22 CZ3 TRP A 2 18.346 -11.392 2.607 1.00 0.00 C ATOM 23 CH2 TRP A 2 18.757 -12.128 1.489 1.00 0.00 C ATOM 0 H TRP A 2 17.969 -7.285 3.187 1.00 0.00 H new ATOM 0 HA TRP A 2 17.447 -5.926 0.659 1.00 0.00 H new ATOM 0 HB2 TRP A 2 15.850 -7.814 2.430 1.00 0.00 H new ATOM 0 HB3 TRP A 2 15.222 -7.117 0.950 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.408 -7.926 -1.392 1.00 0.00 H new ATOM 0 HE1 TRP A 2 17.649 -10.106 -2.017 1.00 0.00 H new ATOM 0 HE3 TRP A 2 17.364 -9.631 3.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 18.835 -12.253 -0.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 18.555 -11.769 3.597 1.00 0.00 H new ATOM 0 HH2 TRP A 2 19.276 -13.064 1.633 1.00 0.00 H new ATOM 34 N GLY A 3 16.928 -3.896 2.297 1.00 0.00 N ATOM 35 CA GLY A 3 16.285 -2.708 2.836 1.00 0.00 C ATOM 36 C GLY A 3 15.481 -1.969 1.791 1.00 0.00 C ATOM 37 O GLY A 3 14.910 -0.912 2.064 1.00 0.00 O ATOM 0 H GLY A 3 17.899 -3.765 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.631 -2.993 3.660 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.043 -2.041 3.247 1.00 0.00 H new ATOM 41 N SER A 4 15.442 -2.525 0.591 1.00 0.00 N ATOM 42 CA SER A 4 14.625 -1.979 -0.476 1.00 0.00 C ATOM 43 C SER A 4 13.154 -2.313 -0.242 1.00 0.00 C ATOM 44 O SER A 4 12.266 -1.741 -0.868 1.00 0.00 O ATOM 45 CB SER A 4 15.093 -2.521 -1.826 1.00 0.00 C ATOM 46 OG SER A 4 16.460 -2.204 -2.050 1.00 0.00 O ATOM 0 H SER A 4 15.970 -3.358 0.332 1.00 0.00 H new ATOM 0 HA SER A 4 14.733 -0.894 -0.482 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.956 -3.602 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.482 -2.100 -2.624 1.00 0.00 H new ATOM 0 HG SER A 4 16.741 -2.561 -2.918 1.00 0.00 H new ATOM 52 N PHE A 5 12.902 -3.222 0.690 1.00 0.00 N ATOM 53 CA PHE A 5 11.541 -3.609 1.019 1.00 0.00 C ATOM 54 C PHE A 5 10.983 -2.692 2.098 1.00 0.00 C ATOM 55 O PHE A 5 10.726 -3.117 3.223 1.00 0.00 O ATOM 56 CB PHE A 5 11.486 -5.066 1.480 1.00 0.00 C ATOM 57 CG PHE A 5 11.762 -6.055 0.387 1.00 0.00 C ATOM 58 CD1 PHE A 5 10.744 -6.478 -0.452 1.00 0.00 C ATOM 59 CD2 PHE A 5 13.036 -6.564 0.199 1.00 0.00 C ATOM 60 CE1 PHE A 5 10.992 -7.390 -1.458 1.00 0.00 C ATOM 61 CE2 PHE A 5 13.289 -7.476 -0.805 1.00 0.00 C ATOM 62 CZ PHE A 5 12.268 -7.891 -1.634 1.00 0.00 C ATOM 0 H PHE A 5 13.622 -3.703 1.229 1.00 0.00 H new ATOM 0 HA PHE A 5 10.930 -3.513 0.122 1.00 0.00 H new ATOM 0 HB2 PHE A 5 12.210 -5.212 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.501 -5.268 1.900 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.745 -6.090 -0.317 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.840 -6.244 0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.190 -7.711 -2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.287 -7.865 -0.942 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.465 -8.606 -2.419 1.00 0.00 H new ATOM 72 N PHE A 6 10.810 -1.425 1.748 1.00 0.00 N ATOM 73 CA PHE A 6 10.235 -0.448 2.661 1.00 0.00 C ATOM 74 C PHE A 6 8.716 -0.439 2.504 1.00 0.00 C ATOM 75 O PHE A 6 8.007 0.327 3.157 1.00 0.00 O ATOM 76 CB PHE A 6 10.826 0.941 2.370 1.00 0.00 C ATOM 77 CG PHE A 6 10.415 2.013 3.339 1.00 0.00 C ATOM 78 CD1 PHE A 6 10.933 2.037 4.623 1.00 0.00 C ATOM 79 CD2 PHE A 6 9.514 3.000 2.963 1.00 0.00 C ATOM 80 CE1 PHE A 6 10.560 3.024 5.516 1.00 0.00 C ATOM 81 CE2 PHE A 6 9.139 3.987 3.851 1.00 0.00 C ATOM 82 CZ PHE A 6 9.662 4.001 5.129 1.00 0.00 C ATOM 0 H PHE A 6 11.061 -1.049 0.834 1.00 0.00 H new ATOM 0 HA PHE A 6 10.476 -0.715 3.690 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.913 0.866 2.372 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.529 1.244 1.366 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.636 1.277 4.930 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.102 2.995 1.965 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.970 3.032 6.515 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.436 4.749 3.547 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.370 4.774 5.825 1.00 0.00 H new ATOM 92 N LYS A 7 8.235 -1.337 1.640 1.00 0.00 N ATOM 93 CA LYS A 7 6.823 -1.427 1.290 1.00 0.00 C ATOM 94 C LYS A 7 6.361 -0.144 0.615 1.00 0.00 C ATOM 95 O LYS A 7 5.427 0.508 1.074 1.00 0.00 O ATOM 96 CB LYS A 7 5.964 -1.743 2.520 1.00 0.00 C ATOM 97 CG LYS A 7 5.892 -3.229 2.856 1.00 0.00 C ATOM 98 CD LYS A 7 7.222 -3.772 3.344 1.00 0.00 C ATOM 99 CE LYS A 7 7.555 -3.214 4.711 1.00 0.00 C ATOM 100 NZ LYS A 7 8.920 -3.593 5.157 1.00 0.00 N ATOM 0 H LYS A 7 8.820 -2.023 1.164 1.00 0.00 H new ATOM 0 HA LYS A 7 6.700 -2.249 0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.365 -1.205 3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.954 -1.369 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.133 -3.390 3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.577 -3.785 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.182 -4.860 3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.009 -3.511 2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.471 -2.127 4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.825 -3.574 5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.096 -3.203 6.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.999 -4.629 5.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.621 -3.213 4.490 1.00 0.00 H new ATOM 114 N LYS A 8 7.023 0.204 -0.486 1.00 0.00 N ATOM 115 CA LYS A 8 6.726 1.441 -1.203 1.00 0.00 C ATOM 116 C LYS A 8 5.293 1.448 -1.702 1.00 0.00 C ATOM 117 O LYS A 8 4.424 2.113 -1.138 1.00 0.00 O ATOM 118 CB LYS A 8 7.688 1.649 -2.383 1.00 0.00 C ATOM 119 CG LYS A 8 9.093 2.088 -1.985 1.00 0.00 C ATOM 120 CD LYS A 8 9.932 0.937 -1.446 1.00 0.00 C ATOM 121 CE LYS A 8 10.262 -0.083 -2.528 1.00 0.00 C ATOM 122 NZ LYS A 8 11.130 0.486 -3.592 1.00 0.00 N ATOM 0 H LYS A 8 7.769 -0.354 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 8 6.860 2.263 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.758 0.719 -2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.264 2.397 -3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.593 2.524 -2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.025 2.870 -1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.857 1.329 -1.023 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.395 0.445 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.760 -0.941 -2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.337 -0.449 -2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.507 -0.284 -4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.573 1.134 -4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.918 1.006 -3.156 1.00 0.00 H new ATOM 136 N ALA A 9 5.061 0.682 -2.741 1.00 0.00 N ATOM 137 CA ALA A 9 3.743 0.596 -3.360 1.00 0.00 C ATOM 138 C ALA A 9 2.698 0.096 -2.368 1.00 0.00 C ATOM 139 O ALA A 9 1.551 0.539 -2.386 1.00 0.00 O ATOM 140 CB ALA A 9 3.786 -0.308 -4.582 1.00 0.00 C ATOM 0 H ALA A 9 5.771 0.100 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 9 3.456 1.599 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.794 -0.360 -5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.492 0.095 -5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.103 -1.308 -4.284 1.00 0.00 H new ATOM 146 N ALA A 10 3.109 -0.816 -1.495 1.00 0.00 N ATOM 147 CA ALA A 10 2.213 -1.387 -0.498 1.00 0.00 C ATOM 148 C ALA A 10 1.651 -0.316 0.437 1.00 0.00 C ATOM 149 O ALA A 10 0.471 -0.350 0.794 1.00 0.00 O ATOM 150 CB ALA A 10 2.937 -2.458 0.300 1.00 0.00 C ATOM 0 H ALA A 10 4.062 -1.177 -1.458 1.00 0.00 H new ATOM 0 HA ALA A 10 1.371 -1.837 -1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.259 -2.879 1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.274 -3.247 -0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.798 -2.017 0.803 1.00 0.00 H new ATOM 156 N HIS A 11 2.490 0.639 0.826 1.00 0.00 N ATOM 157 CA HIS A 11 2.065 1.694 1.742 1.00 0.00 C ATOM 158 C HIS A 11 1.268 2.757 0.996 1.00 0.00 C ATOM 159 O HIS A 11 0.394 3.408 1.571 1.00 0.00 O ATOM 160 CB HIS A 11 3.273 2.331 2.431 1.00 0.00 C ATOM 161 CG HIS A 11 2.959 2.873 3.790 1.00 0.00 C ATOM 162 ND1 HIS A 11 2.587 4.179 4.022 1.00 0.00 N ATOM 163 CD2 HIS A 11 2.957 2.263 4.997 1.00 0.00 C ATOM 164 CE1 HIS A 11 2.371 4.347 5.314 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.587 3.197 5.928 1.00 0.00 N ATOM 0 H HIS A 11 3.462 0.705 0.524 1.00 0.00 H new ATOM 0 HA HIS A 11 1.427 1.246 2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.067 1.589 2.517 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.657 3.137 1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.202 1.229 5.191 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.069 5.269 5.789 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.494 3.032 6.930 1.00 0.00 H new ATOM 174 N VAL A 12 1.567 2.919 -0.288 1.00 0.00 N ATOM 175 CA VAL A 12 0.811 3.824 -1.149 1.00 0.00 C ATOM 176 C VAL A 12 -0.506 3.154 -1.565 1.00 0.00 C ATOM 177 O VAL A 12 -1.325 3.722 -2.292 1.00 0.00 O ATOM 178 CB VAL A 12 1.635 4.231 -2.399 1.00 0.00 C ATOM 179 CG1 VAL A 12 0.921 5.296 -3.221 1.00 0.00 C ATOM 180 CG2 VAL A 12 3.009 4.732 -1.986 1.00 0.00 C ATOM 0 H VAL A 12 2.331 2.433 -0.758 1.00 0.00 H new ATOM 0 HA VAL A 12 0.592 4.734 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 12 1.746 3.343 -3.022 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.529 5.555 -4.088 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.043 4.912 -3.555 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.765 6.184 -2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.575 5.014 -2.874 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.899 5.599 -1.335 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.539 3.943 -1.453 1.00 0.00 H new ATOM 190 N GLY A 13 -0.713 1.936 -1.066 1.00 0.00 N ATOM 191 CA GLY A 13 -1.951 1.217 -1.302 1.00 0.00 C ATOM 192 C GLY A 13 -3.145 1.904 -0.667 1.00 0.00 C ATOM 193 O GLY A 13 -4.290 1.514 -0.895 1.00 0.00 O ATOM 0 H GLY A 13 -0.034 1.431 -0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.116 1.125 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.863 0.206 -0.905 1.00 0.00 H new ATOM 197 N LYS A 14 -2.875 2.933 0.138 1.00 0.00 N ATOM 198 CA LYS A 14 -3.923 3.767 0.711 1.00 0.00 C ATOM 199 C LYS A 14 -4.671 4.545 -0.377 1.00 0.00 C ATOM 200 O LYS A 14 -5.674 5.203 -0.098 1.00 0.00 O ATOM 201 CB LYS A 14 -3.316 4.722 1.750 1.00 0.00 C ATOM 202 CG LYS A 14 -2.264 5.694 1.202 1.00 0.00 C ATOM 203 CD LYS A 14 -2.882 6.847 0.419 1.00 0.00 C ATOM 204 CE LYS A 14 -3.675 7.783 1.319 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.328 8.868 0.544 1.00 0.00 N ATOM 0 H LYS A 14 -1.930 3.207 0.407 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.649 3.122 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.121 5.300 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.862 4.129 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.679 6.094 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.574 5.150 0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.094 7.408 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.536 6.450 -0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.433 7.214 1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.011 8.218 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.859 9.486 1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.603 9.426 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.980 8.453 -0.152 1.00 0.00 H new ATOM 219 N HIS A 15 -4.153 4.485 -1.609 1.00 0.00 N ATOM 220 CA HIS A 15 -4.773 5.143 -2.761 1.00 0.00 C ATOM 221 C HIS A 15 -6.228 4.720 -2.902 1.00 0.00 C ATOM 222 O HIS A 15 -7.055 5.472 -3.420 1.00 0.00 O ATOM 223 CB HIS A 15 -4.009 4.788 -4.043 1.00 0.00 C ATOM 224 CG HIS A 15 -4.518 5.469 -5.286 1.00 0.00 C ATOM 225 ND1 HIS A 15 -3.995 6.647 -5.775 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.498 5.113 -6.150 1.00 0.00 C ATOM 227 CE1 HIS A 15 -4.633 6.982 -6.882 1.00 0.00 C ATOM 228 NE2 HIS A 15 -5.549 6.068 -7.133 1.00 0.00 N ATOM 0 H HIS A 15 -3.295 3.981 -1.833 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.734 6.221 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.959 5.046 -3.907 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.056 3.709 -4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.125 4.237 -6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.437 7.859 -7.482 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.190 6.071 -7.927 1.00 0.00 H new ATOM 237 N VAL A 16 -6.522 3.508 -2.452 1.00 0.00 N ATOM 238 CA VAL A 16 -7.874 2.990 -2.481 1.00 0.00 C ATOM 239 C VAL A 16 -8.798 3.877 -1.658 1.00 0.00 C ATOM 240 O VAL A 16 -9.617 4.610 -2.218 1.00 0.00 O ATOM 241 CB VAL A 16 -7.932 1.543 -1.947 1.00 0.00 C ATOM 242 CG1 VAL A 16 -9.332 0.965 -2.093 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.924 0.667 -2.670 1.00 0.00 C ATOM 0 H VAL A 16 -5.834 2.865 -2.061 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.205 2.987 -3.519 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.679 1.565 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.346 -0.055 -1.710 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.038 1.575 -1.529 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.616 0.961 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.979 -0.349 -2.280 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.148 0.659 -3.737 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.920 1.062 -2.513 1.00 0.00 H new ATOM 253 N GLY A 17 -8.659 3.817 -0.338 1.00 0.00 N ATOM 254 CA GLY A 17 -9.547 4.557 0.550 1.00 0.00 C ATOM 255 C GLY A 17 -11.015 4.170 0.392 1.00 0.00 C ATOM 256 O GLY A 17 -11.889 4.758 1.034 1.00 0.00 O ATOM 0 H GLY A 17 -7.944 3.267 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.242 4.387 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.437 5.624 0.357 1.00 0.00 H new ATOM 260 N LYS A 18 -11.278 3.191 -0.475 1.00 0.00 N ATOM 261 CA LYS A 18 -12.635 2.723 -0.763 1.00 0.00 C ATOM 262 C LYS A 18 -13.497 3.850 -1.312 1.00 0.00 C ATOM 263 O LYS A 18 -14.359 4.381 -0.615 1.00 0.00 O ATOM 264 CB LYS A 18 -13.291 2.098 0.474 1.00 0.00 C ATOM 265 CG LYS A 18 -12.565 0.862 0.985 1.00 0.00 C ATOM 266 CD LYS A 18 -12.306 -0.139 -0.132 1.00 0.00 C ATOM 267 CE LYS A 18 -13.596 -0.645 -0.759 1.00 0.00 C ATOM 268 NZ LYS A 18 -13.329 -1.381 -2.021 1.00 0.00 N ATOM 0 H LYS A 18 -10.554 2.699 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.555 1.948 -1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.330 2.842 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.321 1.832 0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.618 1.157 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.158 0.389 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.689 0.327 -0.900 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.740 -0.983 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.113 -1.299 -0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.260 0.196 -0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.227 -1.714 -2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.858 -0.748 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.715 -2.197 -1.824 1.00 0.00 H new ATOM 282 N ALA A 19 -13.222 4.232 -2.562 1.00 0.00 N ATOM 283 CA ALA A 19 -13.962 5.290 -3.258 1.00 0.00 C ATOM 284 C ALA A 19 -13.795 6.647 -2.576 1.00 0.00 C ATOM 285 O ALA A 19 -14.394 7.638 -2.996 1.00 0.00 O ATOM 286 CB ALA A 19 -15.438 4.933 -3.373 1.00 0.00 C ATOM 0 H ALA A 19 -12.478 3.816 -3.122 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.541 5.370 -4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.966 5.732 -3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -15.545 4.004 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -15.861 4.807 -2.376 1.00 0.00 H new ATOM 292 N ALA A 20 -12.990 6.669 -1.512 1.00 0.00 N ATOM 293 CA ALA A 20 -12.734 7.874 -0.730 1.00 0.00 C ATOM 294 C ALA A 20 -13.996 8.291 -0.015 1.00 0.00 C ATOM 295 O ALA A 20 -14.131 9.437 0.421 1.00 0.00 O ATOM 296 CB ALA A 20 -12.210 9.007 -1.600 1.00 0.00 C ATOM 0 H ALA A 20 -12.496 5.845 -1.169 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.961 7.648 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.031 9.887 -0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.277 8.701 -2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -12.946 9.246 -2.368 1.00 0.00 H new ATOM 302 N LEU A 21 -14.897 7.329 0.139 1.00 0.00 N ATOM 303 CA LEU A 21 -16.204 7.574 0.715 1.00 0.00 C ATOM 304 C LEU A 21 -16.075 8.002 2.168 1.00 0.00 C ATOM 305 O LEU A 21 -17.009 8.543 2.758 1.00 0.00 O ATOM 306 CB LEU A 21 -17.072 6.315 0.554 1.00 0.00 C ATOM 307 CG LEU A 21 -16.651 5.065 1.350 1.00 0.00 C ATOM 308 CD1 LEU A 21 -17.117 5.135 2.799 1.00 0.00 C ATOM 309 CD2 LEU A 21 -17.204 3.816 0.685 1.00 0.00 C ATOM 0 H LEU A 21 -14.738 6.359 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 21 -16.694 8.393 0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -18.093 6.569 0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -17.093 6.051 -0.503 1.00 0.00 H new ATOM 0 HG LEU A 21 -15.562 5.024 1.354 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -16.801 4.235 3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -16.680 6.010 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -18.204 5.210 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -16.902 2.937 1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -18.292 3.872 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -16.815 3.742 -0.331 1.00 0.00 H new ATOM 321 N THR A 22 -14.890 7.789 2.722 1.00 0.00 N ATOM 322 CA THR A 22 -14.596 8.170 4.087 1.00 0.00 C ATOM 323 C THR A 22 -14.656 9.688 4.235 1.00 0.00 C ATOM 324 O THR A 22 -14.970 10.209 5.305 1.00 0.00 O ATOM 325 CB THR A 22 -13.204 7.668 4.494 1.00 0.00 C ATOM 326 OG1 THR A 22 -12.787 6.635 3.589 1.00 0.00 O ATOM 327 CG2 THR A 22 -13.215 7.133 5.918 1.00 0.00 C ATOM 0 H THR A 22 -14.110 7.348 2.235 1.00 0.00 H new ATOM 0 HA THR A 22 -15.342 7.716 4.739 1.00 0.00 H new ATOM 0 HB THR A 22 -12.505 8.503 4.449 1.00 0.00 H new ATOM 0 HG1 THR A 22 -12.291 7.034 2.844 1.00 0.00 H new ATOM 0 HG21 THR A 22 -12.217 6.783 6.183 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.515 7.926 6.602 1.00 0.00 H new ATOM 0 HG23 THR A 22 -13.921 6.305 5.990 1.00 0.00 H new ATOM 335 N HIS A 23 -14.360 10.393 3.144 1.00 0.00 N ATOM 336 CA HIS A 23 -14.470 11.850 3.117 1.00 0.00 C ATOM 337 C HIS A 23 -15.224 12.301 1.868 1.00 0.00 C ATOM 338 O HIS A 23 -14.867 13.289 1.226 1.00 0.00 O ATOM 339 CB HIS A 23 -13.080 12.522 3.195 1.00 0.00 C ATOM 340 CG HIS A 23 -12.107 12.135 2.113 1.00 0.00 C ATOM 341 ND1 HIS A 23 -11.030 11.302 2.332 1.00 0.00 N ATOM 342 CD2 HIS A 23 -12.036 12.493 0.805 1.00 0.00 C ATOM 343 CE1 HIS A 23 -10.343 11.167 1.213 1.00 0.00 C ATOM 344 NE2 HIS A 23 -10.932 11.878 0.274 1.00 0.00 N ATOM 0 H HIS A 23 -14.042 9.979 2.268 1.00 0.00 H new ATOM 0 HA HIS A 23 -15.034 12.163 3.996 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.217 13.603 3.165 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.635 12.283 4.161 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.722 13.142 0.281 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.449 10.574 1.089 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.617 11.958 -0.693 1.00 0.00 H new ATOM 353 N TYR A 24 -16.275 11.571 1.533 1.00 0.00 N ATOM 354 CA TYR A 24 -17.018 11.825 0.309 1.00 0.00 C ATOM 355 C TYR A 24 -18.505 11.551 0.518 1.00 0.00 C ATOM 356 O TYR A 24 -19.311 12.479 0.573 1.00 0.00 O ATOM 357 CB TYR A 24 -16.444 10.950 -0.809 1.00 0.00 C ATOM 358 CG TYR A 24 -17.083 11.119 -2.167 1.00 0.00 C ATOM 359 CD1 TYR A 24 -17.331 12.376 -2.701 1.00 0.00 C ATOM 360 CD2 TYR A 24 -17.422 10.007 -2.923 1.00 0.00 C ATOM 361 CE1 TYR A 24 -17.905 12.517 -3.951 1.00 0.00 C ATOM 362 CE2 TYR A 24 -17.991 10.139 -4.173 1.00 0.00 C ATOM 363 CZ TYR A 24 -18.233 11.395 -4.684 1.00 0.00 C ATOM 364 OH TYR A 24 -18.799 11.526 -5.933 1.00 0.00 O ATOM 0 H TYR A 24 -16.634 10.797 2.092 1.00 0.00 H new ATOM 0 HA TYR A 24 -16.918 12.873 0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -15.379 11.162 -0.900 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -16.537 9.905 -0.512 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -17.072 13.257 -2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -17.237 9.020 -2.526 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -18.096 13.501 -4.352 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -18.246 9.261 -4.748 1.00 0.00 H new ATOM 0 HH TYR A 24 -18.966 10.638 -6.311 1.00 0.00 H new ATOM 374 N LEU A 25 -18.860 10.282 0.653 1.00 0.00 N ATOM 375 CA LEU A 25 -20.245 9.895 0.868 1.00 0.00 C ATOM 376 C LEU A 25 -20.367 9.087 2.149 1.00 0.00 C ATOM 377 O LEU A 25 -20.607 9.693 3.211 1.00 0.00 O ATOM 378 CB LEU A 25 -20.772 9.083 -0.315 1.00 0.00 C ATOM 379 CG LEU A 25 -20.824 9.826 -1.645 1.00 0.00 C ATOM 380 CD1 LEU A 25 -21.264 8.882 -2.746 1.00 0.00 C ATOM 381 CD2 LEU A 25 -21.754 11.026 -1.563 1.00 0.00 C ATOM 382 OXT LEU A 25 -20.194 7.855 2.094 1.00 0.00 O ATOM 0 H LEU A 25 -18.205 9.501 0.617 1.00 0.00 H new ATOM 0 HA LEU A 25 -20.845 10.801 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -20.145 8.199 -0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -21.775 8.732 -0.075 1.00 0.00 H new ATOM 0 HG LEU A 25 -19.825 10.196 -1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -21.299 9.419 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -20.556 8.057 -2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -22.254 8.490 -2.515 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -21.773 11.538 -2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -22.760 10.690 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -21.397 11.711 -0.794 1.00 0.00 H new TER 394 LEU A 25