USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 153:sc= 0.307 (180deg=0.0774) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 81:sc= 0.107 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0557 USER MOD Single : A 25 HIS : no HE2:sc= 0.00137 X(o=0.0014,f=-0.068) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.315 -10.854 -3.989 1.00 0.00 N ATOM 2 CA MET A 1 -9.663 -9.736 -4.743 1.00 0.00 C ATOM 3 C MET A 1 -9.619 -10.082 -6.237 1.00 0.00 C ATOM 4 O MET A 1 -8.903 -10.978 -6.647 1.00 0.00 O ATOM 5 CB MET A 1 -8.245 -9.606 -4.169 1.00 0.00 C ATOM 6 CG MET A 1 -8.256 -8.696 -2.936 1.00 0.00 C ATOM 7 SD MET A 1 -8.384 -9.705 -1.436 1.00 0.00 S ATOM 8 CE MET A 1 -9.701 -8.762 -0.629 1.00 0.00 C ATOM 0 H1 MET A 1 -9.961 -10.866 -3.011 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.345 -10.714 -3.982 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.092 -11.760 -4.449 1.00 0.00 H new ATOM 0 HA MET A 1 -10.209 -8.798 -4.641 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.862 -10.590 -3.900 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.574 -9.198 -4.925 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.346 -8.096 -2.906 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.094 -8.001 -2.992 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.941 -9.220 0.331 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.368 -7.736 -0.469 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.588 -8.761 -1.262 1.00 0.00 H new ATOM 20 N ASP A 2 -10.389 -9.385 -7.046 1.00 0.00 N ATOM 21 CA ASP A 2 -10.408 -9.674 -8.517 1.00 0.00 C ATOM 22 C ASP A 2 -10.359 -8.380 -9.349 1.00 0.00 C ATOM 23 O ASP A 2 -9.472 -8.210 -10.165 1.00 0.00 O ATOM 24 CB ASP A 2 -11.724 -10.428 -8.763 1.00 0.00 C ATOM 25 CG ASP A 2 -11.720 -11.761 -8.004 1.00 0.00 C ATOM 26 OD1 ASP A 2 -11.223 -12.731 -8.549 1.00 0.00 O ATOM 27 OD2 ASP A 2 -12.214 -11.786 -6.885 1.00 0.00 O ATOM 0 H ASP A 2 -11.005 -8.628 -6.748 1.00 0.00 H new ATOM 0 HA ASP A 2 -9.537 -10.256 -8.818 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.567 -9.818 -8.438 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.854 -10.609 -9.830 1.00 0.00 H new ATOM 32 N ARG A 3 -11.297 -7.478 -9.157 1.00 0.00 N ATOM 33 CA ARG A 3 -11.305 -6.203 -9.943 1.00 0.00 C ATOM 34 C ARG A 3 -11.674 -5.020 -9.023 1.00 0.00 C ATOM 35 O ARG A 3 -11.163 -4.934 -7.922 1.00 0.00 O ATOM 36 CB ARG A 3 -12.349 -6.460 -11.041 1.00 0.00 C ATOM 37 CG ARG A 3 -11.963 -5.719 -12.328 1.00 0.00 C ATOM 38 CD ARG A 3 -12.267 -6.598 -13.547 1.00 0.00 C ATOM 39 NE ARG A 3 -13.758 -6.679 -13.626 1.00 0.00 N ATOM 40 CZ ARG A 3 -14.369 -6.539 -14.775 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.160 -7.405 -15.734 1.00 0.00 N ATOM 42 NH2 ARG A 3 -15.186 -5.532 -14.961 1.00 0.00 N ATOM 0 H ARG A 3 -12.060 -7.573 -8.486 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.339 -5.937 -10.373 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.424 -7.529 -11.238 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.331 -6.129 -10.703 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.515 -4.782 -12.398 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.903 -5.464 -12.308 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.850 -6.165 -14.456 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.826 -7.589 -13.435 1.00 0.00 H new ATOM 0 HE ARG A 3 -14.302 -6.844 -12.779 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.522 -8.187 -15.585 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.635 -7.298 -16.630 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.345 -4.859 -14.211 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.663 -5.421 -15.856 1.00 0.00 H new ATOM 56 N GLU A 4 -12.541 -4.119 -9.458 1.00 0.00 N ATOM 57 CA GLU A 4 -12.954 -2.935 -8.631 1.00 0.00 C ATOM 58 C GLU A 4 -11.720 -2.081 -8.308 1.00 0.00 C ATOM 59 O GLU A 4 -11.197 -2.105 -7.204 1.00 0.00 O ATOM 60 CB GLU A 4 -13.626 -3.476 -7.354 1.00 0.00 C ATOM 61 CG GLU A 4 -14.648 -4.589 -7.663 1.00 0.00 C ATOM 62 CD GLU A 4 -15.521 -4.227 -8.874 1.00 0.00 C ATOM 63 OE1 GLU A 4 -16.366 -3.358 -8.735 1.00 0.00 O ATOM 64 OE2 GLU A 4 -15.327 -4.829 -9.919 1.00 0.00 O ATOM 0 H GLU A 4 -12.987 -4.162 -10.375 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.658 -2.297 -9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.862 -3.863 -6.679 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.126 -2.659 -6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.122 -5.524 -7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.282 -4.755 -6.792 1.00 0.00 H new ATOM 71 N MET A 5 -11.254 -1.338 -9.290 1.00 0.00 N ATOM 72 CA MET A 5 -10.044 -0.461 -9.128 1.00 0.00 C ATOM 73 C MET A 5 -8.835 -1.294 -8.658 1.00 0.00 C ATOM 74 O MET A 5 -7.970 -0.795 -7.962 1.00 0.00 O ATOM 75 CB MET A 5 -10.439 0.596 -8.087 1.00 0.00 C ATOM 76 CG MET A 5 -9.715 1.913 -8.378 1.00 0.00 C ATOM 77 SD MET A 5 -10.487 2.729 -9.799 1.00 0.00 S ATOM 78 CE MET A 5 -11.366 4.020 -8.882 1.00 0.00 C ATOM 0 H MET A 5 -11.673 -1.303 -10.219 1.00 0.00 H new ATOM 0 HA MET A 5 -9.746 0.006 -10.067 1.00 0.00 H new ATOM 0 HB2 MET A 5 -11.518 0.752 -8.106 1.00 0.00 H new ATOM 0 HB3 MET A 5 -10.186 0.245 -7.086 1.00 0.00 H new ATOM 0 HG2 MET A 5 -9.758 2.564 -7.505 1.00 0.00 H new ATOM 0 HG3 MET A 5 -8.661 1.723 -8.583 1.00 0.00 H new ATOM 0 HE1 MET A 5 -11.919 4.650 -9.579 1.00 0.00 H new ATOM 0 HE2 MET A 5 -12.061 3.559 -8.180 1.00 0.00 H new ATOM 0 HE3 MET A 5 -10.648 4.630 -8.333 1.00 0.00 H new ATOM 88 N ALA A 6 -8.785 -2.559 -9.039 1.00 0.00 N ATOM 89 CA ALA A 6 -7.665 -3.476 -8.642 1.00 0.00 C ATOM 90 C ALA A 6 -7.411 -3.419 -7.123 1.00 0.00 C ATOM 91 O ALA A 6 -6.280 -3.501 -6.677 1.00 0.00 O ATOM 92 CB ALA A 6 -6.447 -3.004 -9.445 1.00 0.00 C ATOM 0 H ALA A 6 -9.495 -3.000 -9.624 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.897 -4.519 -8.857 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.588 -3.631 -9.205 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.663 -3.077 -10.511 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.223 -1.968 -9.191 1.00 0.00 H new ATOM 98 N ALA A 7 -8.465 -3.283 -6.337 1.00 0.00 N ATOM 99 CA ALA A 7 -8.350 -3.215 -4.840 1.00 0.00 C ATOM 100 C ALA A 7 -7.375 -2.112 -4.383 1.00 0.00 C ATOM 101 O ALA A 7 -6.755 -2.224 -3.339 1.00 0.00 O ATOM 102 CB ALA A 7 -7.861 -4.600 -4.408 1.00 0.00 C ATOM 0 H ALA A 7 -9.422 -3.215 -6.684 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.306 -2.959 -4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.753 -4.626 -3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.584 -5.354 -4.719 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.897 -4.807 -4.873 1.00 0.00 H new ATOM 108 N SER A 8 -7.238 -1.053 -5.151 1.00 0.00 N ATOM 109 CA SER A 8 -6.309 0.057 -4.766 1.00 0.00 C ATOM 110 C SER A 8 -7.002 1.000 -3.772 1.00 0.00 C ATOM 111 O SER A 8 -7.517 2.042 -4.142 1.00 0.00 O ATOM 112 CB SER A 8 -5.967 0.784 -6.072 1.00 0.00 C ATOM 113 OG SER A 8 -5.044 -0.001 -6.817 1.00 0.00 O ATOM 0 H SER A 8 -7.733 -0.911 -6.031 1.00 0.00 H new ATOM 0 HA SER A 8 -5.408 -0.312 -4.276 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.872 0.954 -6.655 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.539 1.763 -5.856 1.00 0.00 H new ATOM 0 HG SER A 8 -4.824 0.459 -7.654 1.00 0.00 H new ATOM 119 N ALA A 9 -7.018 0.636 -2.507 1.00 0.00 N ATOM 120 CA ALA A 9 -7.674 1.501 -1.472 1.00 0.00 C ATOM 121 C ALA A 9 -7.069 1.251 -0.079 1.00 0.00 C ATOM 122 O ALA A 9 -6.443 2.129 0.486 1.00 0.00 O ATOM 123 CB ALA A 9 -9.158 1.118 -1.507 1.00 0.00 C ATOM 0 H ALA A 9 -6.604 -0.224 -2.148 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.527 2.561 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.704 1.711 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.560 1.310 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.266 0.060 -1.270 1.00 0.00 H new ATOM 129 N GLY A 10 -7.253 0.071 0.474 1.00 0.00 N ATOM 130 CA GLY A 10 -6.697 -0.245 1.830 1.00 0.00 C ATOM 131 C GLY A 10 -5.436 -1.114 1.717 1.00 0.00 C ATOM 132 O GLY A 10 -4.584 -1.071 2.586 1.00 0.00 O ATOM 0 H GLY A 10 -7.770 -0.692 0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.460 0.680 2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.449 -0.764 2.424 1.00 0.00 H new ATOM 136 N GLY A 11 -5.311 -1.896 0.663 1.00 0.00 N ATOM 137 CA GLY A 11 -4.112 -2.772 0.481 1.00 0.00 C ATOM 138 C GLY A 11 -2.833 -1.929 0.446 1.00 0.00 C ATOM 139 O GLY A 11 -1.918 -2.179 1.200 1.00 0.00 O ATOM 0 H GLY A 11 -6.001 -1.961 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.056 -3.495 1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.206 -3.340 -0.445 1.00 0.00 H new ATOM 143 N ALA A 12 -2.766 -0.938 -0.415 1.00 0.00 N ATOM 144 CA ALA A 12 -1.536 -0.076 -0.492 1.00 0.00 C ATOM 145 C ALA A 12 -1.226 0.601 0.857 1.00 0.00 C ATOM 146 O ALA A 12 -0.084 0.916 1.132 1.00 0.00 O ATOM 147 CB ALA A 12 -1.830 0.980 -1.561 1.00 0.00 C ATOM 0 H ALA A 12 -3.509 -0.688 -1.068 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.661 -0.677 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.970 1.641 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.027 0.488 -2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.702 1.563 -1.266 1.00 0.00 H new ATOM 153 N VAL A 13 -2.219 0.823 1.695 1.00 0.00 N ATOM 154 CA VAL A 13 -1.970 1.475 3.023 1.00 0.00 C ATOM 155 C VAL A 13 -1.177 0.534 3.947 1.00 0.00 C ATOM 156 O VAL A 13 -0.325 0.982 4.690 1.00 0.00 O ATOM 157 CB VAL A 13 -3.356 1.786 3.613 1.00 0.00 C ATOM 158 CG1 VAL A 13 -3.209 2.358 5.027 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.074 2.817 2.735 1.00 0.00 C ATOM 0 H VAL A 13 -3.193 0.579 1.513 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.376 2.383 2.917 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.934 0.863 3.650 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.196 2.575 5.436 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.704 1.631 5.663 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.622 3.276 4.989 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.055 3.034 3.157 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.485 3.734 2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.193 2.418 1.728 1.00 0.00 H new ATOM 169 N PHE A 14 -1.444 -0.753 3.908 1.00 0.00 N ATOM 170 CA PHE A 14 -0.696 -1.708 4.787 1.00 0.00 C ATOM 171 C PHE A 14 0.320 -2.506 3.958 1.00 0.00 C ATOM 172 O PHE A 14 1.489 -2.547 4.285 1.00 0.00 O ATOM 173 CB PHE A 14 -1.760 -2.629 5.395 1.00 0.00 C ATOM 174 CG PHE A 14 -1.206 -3.283 6.640 1.00 0.00 C ATOM 175 CD1 PHE A 14 -1.271 -2.617 7.870 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.625 -4.556 6.565 1.00 0.00 C ATOM 177 CE1 PHE A 14 -0.757 -3.221 9.022 1.00 0.00 C ATOM 178 CE2 PHE A 14 -0.110 -5.160 7.717 1.00 0.00 C ATOM 179 CZ PHE A 14 -0.177 -4.492 8.947 1.00 0.00 C ATOM 0 H PHE A 14 -2.147 -1.181 3.306 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.130 -1.194 5.564 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.655 -2.057 5.639 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.055 -3.389 4.672 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.719 -1.636 7.929 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.575 -5.071 5.617 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.808 -2.706 9.970 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.339 -6.141 7.658 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.219 -4.958 9.837 1.00 0.00 H new ATOM 189 N VAL A 15 -0.127 -3.128 2.889 1.00 0.00 N ATOM 190 CA VAL A 15 0.790 -3.930 2.008 1.00 0.00 C ATOM 191 C VAL A 15 1.862 -3.010 1.406 1.00 0.00 C ATOM 192 O VAL A 15 3.036 -3.329 1.430 1.00 0.00 O ATOM 193 CB VAL A 15 -0.094 -4.528 0.897 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.746 -5.430 -0.013 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.227 -5.363 1.509 1.00 0.00 C ATOM 0 H VAL A 15 -1.101 -3.114 2.585 1.00 0.00 H new ATOM 0 HA VAL A 15 1.302 -4.715 2.564 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.517 -3.707 0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.113 -5.848 -0.795 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.546 -4.845 -0.467 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.178 -6.239 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.843 -5.779 0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.803 -6.174 2.101 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.841 -4.730 2.149 1.00 0.00 H new ATOM 205 N GLY A 16 1.459 -1.873 0.879 1.00 0.00 N ATOM 206 CA GLY A 16 2.433 -0.909 0.276 1.00 0.00 C ATOM 207 C GLY A 16 3.437 -0.456 1.343 1.00 0.00 C ATOM 208 O GLY A 16 4.618 -0.333 1.067 1.00 0.00 O ATOM 0 H GLY A 16 0.485 -1.572 0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.958 -1.379 -0.555 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.903 -0.047 -0.129 1.00 0.00 H new ATOM 212 N LEU A 17 2.970 -0.220 2.556 1.00 0.00 N ATOM 213 CA LEU A 17 3.879 0.219 3.669 1.00 0.00 C ATOM 214 C LEU A 17 4.908 -0.882 3.980 1.00 0.00 C ATOM 215 O LEU A 17 6.077 -0.597 4.166 1.00 0.00 O ATOM 216 CB LEU A 17 2.962 0.465 4.877 1.00 0.00 C ATOM 217 CG LEU A 17 3.766 1.055 6.044 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.077 2.321 6.558 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.852 0.032 7.181 1.00 0.00 C ATOM 0 H LEU A 17 1.990 -0.315 2.821 1.00 0.00 H new ATOM 0 HA LEU A 17 4.442 1.115 3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.158 1.146 4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.495 -0.471 5.184 1.00 0.00 H new ATOM 0 HG LEU A 17 4.769 1.301 5.696 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.651 2.737 7.386 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.017 3.054 5.754 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.072 2.075 6.900 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.423 0.454 8.008 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.848 -0.216 7.524 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.346 -0.871 6.822 1.00 0.00 H new ATOM 231 N VAL A 18 4.483 -2.128 4.030 1.00 0.00 N ATOM 232 CA VAL A 18 5.433 -3.255 4.319 1.00 0.00 C ATOM 233 C VAL A 18 6.502 -3.324 3.213 1.00 0.00 C ATOM 234 O VAL A 18 7.668 -3.542 3.487 1.00 0.00 O ATOM 235 CB VAL A 18 4.571 -4.531 4.350 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.459 -5.781 4.345 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.712 -4.543 5.619 1.00 0.00 C ATOM 0 H VAL A 18 3.515 -2.412 3.882 1.00 0.00 H new ATOM 0 HA VAL A 18 5.961 -3.125 5.264 1.00 0.00 H new ATOM 0 HB VAL A 18 3.935 -4.537 3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.832 -6.673 4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.070 -5.789 3.443 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.107 -5.771 5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.103 -5.447 5.638 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.359 -4.523 6.496 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.062 -3.668 5.627 1.00 0.00 H new ATOM 247 N LEU A 19 6.107 -3.130 1.973 1.00 0.00 N ATOM 248 CA LEU A 19 7.087 -3.173 0.840 1.00 0.00 C ATOM 249 C LEU A 19 8.042 -1.969 0.905 1.00 0.00 C ATOM 250 O LEU A 19 9.180 -2.068 0.490 1.00 0.00 O ATOM 251 CB LEU A 19 6.245 -3.127 -0.443 1.00 0.00 C ATOM 252 CG LEU A 19 6.994 -3.821 -1.589 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.999 -4.228 -2.678 1.00 0.00 C ATOM 254 CD2 LEU A 19 8.034 -2.866 -2.188 1.00 0.00 C ATOM 0 H LEU A 19 5.143 -2.943 1.698 1.00 0.00 H new ATOM 0 HA LEU A 19 7.706 -4.069 0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.286 -3.617 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.032 -2.092 -0.711 1.00 0.00 H new ATOM 0 HG LEU A 19 7.497 -4.706 -1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.531 -4.721 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.262 -4.913 -2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.494 -3.341 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.561 -3.366 -3.001 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.533 -1.978 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.748 -2.575 -1.417 1.00 0.00 H new ATOM 266 N LEU A 20 7.595 -0.843 1.417 1.00 0.00 N ATOM 267 CA LEU A 20 8.491 0.356 1.504 1.00 0.00 C ATOM 268 C LEU A 20 9.490 0.216 2.667 1.00 0.00 C ATOM 269 O LEU A 20 10.597 0.715 2.590 1.00 0.00 O ATOM 270 CB LEU A 20 7.558 1.552 1.736 1.00 0.00 C ATOM 271 CG LEU A 20 8.209 2.829 1.195 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.050 2.892 -0.326 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.533 4.051 1.824 1.00 0.00 C ATOM 0 H LEU A 20 6.651 -0.704 1.777 1.00 0.00 H new ATOM 0 HA LEU A 20 9.085 0.475 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.603 1.381 1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.350 1.662 2.800 1.00 0.00 H new ATOM 0 HG LEU A 20 9.270 2.823 1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.515 3.803 -0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.531 2.025 -0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.990 2.894 -0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.995 4.960 1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.472 4.049 1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.650 4.014 2.907 1.00 0.00 H new ATOM 285 N THR A 21 9.108 -0.452 3.734 1.00 0.00 N ATOM 286 CA THR A 21 10.028 -0.625 4.908 1.00 0.00 C ATOM 287 C THR A 21 11.257 -1.480 4.539 1.00 0.00 C ATOM 288 O THR A 21 12.358 -1.181 4.966 1.00 0.00 O ATOM 289 CB THR A 21 9.172 -1.301 5.997 1.00 0.00 C ATOM 290 OG1 THR A 21 8.221 -0.364 6.491 1.00 0.00 O ATOM 291 CG2 THR A 21 10.049 -1.776 7.159 1.00 0.00 C ATOM 0 H THR A 21 8.192 -0.887 3.842 1.00 0.00 H new ATOM 0 HA THR A 21 10.431 0.328 5.250 1.00 0.00 H new ATOM 0 HB THR A 21 8.668 -2.163 5.560 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.457 -0.319 5.879 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.424 -2.250 7.916 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.782 -2.494 6.792 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.566 -0.922 7.597 1.00 0.00 H new ATOM 299 N LEU A 22 11.085 -2.529 3.763 1.00 0.00 N ATOM 300 CA LEU A 22 12.255 -3.391 3.381 1.00 0.00 C ATOM 301 C LEU A 22 12.591 -3.295 1.878 1.00 0.00 C ATOM 302 O LEU A 22 13.594 -3.837 1.451 1.00 0.00 O ATOM 303 CB LEU A 22 11.839 -4.821 3.749 1.00 0.00 C ATOM 304 CG LEU A 22 11.991 -5.033 5.261 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.622 -5.309 5.885 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.916 -6.226 5.522 1.00 0.00 C ATOM 0 H LEU A 22 10.188 -2.825 3.379 1.00 0.00 H new ATOM 0 HA LEU A 22 13.157 -3.070 3.901 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.806 -4.998 3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.455 -5.539 3.208 1.00 0.00 H new ATOM 0 HG LEU A 22 12.418 -4.135 5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.735 -5.459 6.959 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.962 -4.460 5.705 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.192 -6.205 5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.023 -6.375 6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.490 -7.122 5.072 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.895 -6.030 5.084 1.00 0.00 H new ATOM 318 N SER A 23 11.773 -2.620 1.085 1.00 0.00 N ATOM 319 CA SER A 23 12.013 -2.471 -0.392 1.00 0.00 C ATOM 320 C SER A 23 11.858 -3.817 -1.128 1.00 0.00 C ATOM 321 O SER A 23 11.881 -4.867 -0.510 1.00 0.00 O ATOM 322 CB SER A 23 13.431 -1.906 -0.554 1.00 0.00 C ATOM 323 OG SER A 23 13.365 -0.699 -1.302 1.00 0.00 O ATOM 0 H SER A 23 10.927 -2.155 1.415 1.00 0.00 H new ATOM 0 HA SER A 23 11.276 -1.801 -0.835 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.876 -1.719 0.423 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.069 -2.629 -1.062 1.00 0.00 H new ATOM 0 HG SER A 23 14.267 -0.330 -1.409 1.00 0.00 H new ATOM 329 N PRO A 24 11.703 -3.744 -2.437 1.00 0.00 N ATOM 330 CA PRO A 24 11.542 -4.973 -3.265 1.00 0.00 C ATOM 331 C PRO A 24 12.917 -5.613 -3.532 1.00 0.00 C ATOM 332 O PRO A 24 13.406 -5.620 -4.649 1.00 0.00 O ATOM 333 CB PRO A 24 10.891 -4.449 -4.546 1.00 0.00 C ATOM 334 CG PRO A 24 11.281 -3.009 -4.643 1.00 0.00 C ATOM 335 CD PRO A 24 11.658 -2.528 -3.267 1.00 0.00 C ATOM 0 HA PRO A 24 10.945 -5.753 -2.792 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.236 -5.007 -5.416 1.00 0.00 H new ATOM 0 HB3 PRO A 24 9.807 -4.559 -4.507 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.118 -2.888 -5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.455 -2.418 -5.039 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.623 -2.021 -3.277 1.00 0.00 H new ATOM 0 HD3 PRO A 24 10.927 -1.816 -2.884 1.00 0.00 H new ATOM 343 N HIS A 25 13.536 -6.146 -2.496 1.00 0.00 N ATOM 344 CA HIS A 25 14.884 -6.798 -2.615 1.00 0.00 C ATOM 345 C HIS A 25 15.913 -5.818 -3.213 1.00 0.00 C ATOM 346 O HIS A 25 16.634 -6.146 -4.142 1.00 0.00 O ATOM 347 CB HIS A 25 14.681 -8.033 -3.508 1.00 0.00 C ATOM 348 CG HIS A 25 15.596 -9.140 -3.052 1.00 0.00 C ATOM 349 ND1 HIS A 25 16.962 -8.957 -2.895 1.00 0.00 N ATOM 350 CD2 HIS A 25 15.354 -10.450 -2.716 1.00 0.00 C ATOM 351 CE1 HIS A 25 17.483 -10.124 -2.481 1.00 0.00 C ATOM 352 NE2 HIS A 25 16.548 -11.069 -2.355 1.00 0.00 N ATOM 0 H HIS A 25 13.151 -6.155 -1.551 1.00 0.00 H new ATOM 0 HA HIS A 25 15.280 -7.089 -1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.643 -8.362 -3.461 1.00 0.00 H new ATOM 0 HB3 HIS A 25 14.888 -7.781 -4.548 1.00 0.00 H new ATOM 0 HD1 HIS A 25 17.477 -8.093 -3.063 1.00 0.00 H new ATOM 0 HD2 HIS A 25 14.385 -10.927 -2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 25 18.532 -10.279 -2.275 1.00 0.00 H new ATOM 360 N TYR A 26 15.981 -4.619 -2.681 1.00 0.00 N ATOM 361 CA TYR A 26 16.951 -3.601 -3.195 1.00 0.00 C ATOM 362 C TYR A 26 18.227 -3.609 -2.341 1.00 0.00 C ATOM 363 O TYR A 26 19.324 -3.688 -2.866 1.00 0.00 O ATOM 364 CB TYR A 26 16.221 -2.256 -3.086 1.00 0.00 C ATOM 365 CG TYR A 26 16.917 -1.217 -3.938 1.00 0.00 C ATOM 366 CD1 TYR A 26 16.551 -1.050 -5.279 1.00 0.00 C ATOM 367 CD2 TYR A 26 17.927 -0.420 -3.384 1.00 0.00 C ATOM 368 CE1 TYR A 26 17.194 -0.087 -6.067 1.00 0.00 C ATOM 369 CE2 TYR A 26 18.570 0.543 -4.171 1.00 0.00 C ATOM 370 CZ TYR A 26 18.203 0.710 -5.513 1.00 0.00 C ATOM 371 OH TYR A 26 18.836 1.659 -6.289 1.00 0.00 O ATOM 0 H TYR A 26 15.400 -4.301 -1.906 1.00 0.00 H new ATOM 0 HA TYR A 26 17.260 -3.803 -4.220 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.186 -2.368 -3.408 1.00 0.00 H new ATOM 0 HB3 TYR A 26 16.198 -1.929 -2.046 1.00 0.00 H new ATOM 0 HD1 TYR A 26 15.772 -1.664 -5.706 1.00 0.00 H new ATOM 0 HD2 TYR A 26 18.210 -0.548 -2.350 1.00 0.00 H new ATOM 0 HE1 TYR A 26 16.912 0.041 -7.102 1.00 0.00 H new ATOM 0 HE2 TYR A 26 19.349 1.157 -3.744 1.00 0.00 H new ATOM 0 HH TYR A 26 19.509 2.125 -5.751 1.00 0.00 H new ATOM 381 N LYS A 27 18.090 -3.528 -1.037 1.00 0.00 N ATOM 382 CA LYS A 27 19.288 -3.530 -0.137 1.00 0.00 C ATOM 383 C LYS A 27 19.033 -4.414 1.090 1.00 0.00 C ATOM 384 O LYS A 27 17.993 -4.262 1.715 1.00 0.00 O ATOM 385 CB LYS A 27 19.497 -2.070 0.276 1.00 0.00 C ATOM 386 CG LYS A 27 20.460 -1.388 -0.700 1.00 0.00 C ATOM 387 CD LYS A 27 20.670 0.071 -0.283 1.00 0.00 C ATOM 388 CE LYS A 27 21.967 0.200 0.527 1.00 0.00 C ATOM 389 NZ LYS A 27 21.641 1.094 1.678 1.00 0.00 N ATOM 390 OXT LYS A 27 19.887 -5.232 1.386 1.00 0.00 O ATOM 0 H LYS A 27 17.193 -3.460 -0.555 1.00 0.00 H new ATOM 0 HA LYS A 27 20.170 -3.932 -0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 27 18.542 -1.545 0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.897 -2.023 1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.415 -1.914 -0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.059 -1.433 -1.713 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.718 0.708 -1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.824 0.414 0.312 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.310 -0.775 0.874 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.767 0.622 -0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.487 1.221 2.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.326 2.019 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.883 0.666 2.246 1.00 0.00 H new TER 404 LYS A 27