USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 344 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 VAL N :NH3+ -112:sc= -0.952 (180deg=-1.26) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= -0.148 (180deg=-0.9) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -88:sc= -0.0472 USER MOD Single : A 26 LYS NZ :NH3+ -163:sc=-0.00542 (180deg=-0.124) USER MOD Single : A 27 ASN : amide:sc= -1.88 K(o=-1.9,f=-3.8!) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= -0.0568 (180deg=-0.585) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.949 -11.469 2.588 1.00 0.00 N ATOM 2 CA VAL A 1 -7.967 -12.403 1.992 1.00 0.00 C ATOM 3 C VAL A 1 -6.616 -11.714 1.841 1.00 0.00 C ATOM 4 O VAL A 1 -6.512 -10.510 1.980 1.00 0.00 O ATOM 5 CB VAL A 1 -8.444 -12.852 0.599 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.794 -13.564 0.730 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.608 -11.624 -0.296 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.200 -11.793 3.544 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.534 -10.517 2.643 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.804 -11.440 1.996 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.872 -13.267 2.649 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.712 -13.532 0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -10.134 -13.883 -0.255 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.685 -14.435 1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -10.525 -12.881 1.163 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.946 -11.936 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.344 -10.950 0.143 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.652 -11.109 -0.386 1.00 0.00 H new ATOM 19 N ILE A 2 -5.603 -12.491 1.558 1.00 0.00 N ATOM 20 CA ILE A 2 -4.242 -11.896 1.394 1.00 0.00 C ATOM 21 C ILE A 2 -4.076 -11.308 -0.002 1.00 0.00 C ATOM 22 O ILE A 2 -4.997 -11.298 -0.792 1.00 0.00 O ATOM 23 CB ILE A 2 -3.154 -13.007 1.615 1.00 0.00 C ATOM 24 CG1 ILE A 2 -3.743 -14.408 1.391 1.00 0.00 C ATOM 25 CG2 ILE A 2 -2.647 -12.923 3.066 1.00 0.00 C ATOM 26 CD1 ILE A 2 -4.253 -14.535 -0.060 1.00 0.00 C ATOM 0 H ILE A 2 -5.657 -13.502 1.434 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.121 -11.101 2.130 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.344 -12.844 0.904 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.985 -15.167 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.560 -14.585 2.090 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.891 -13.690 3.232 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.212 -11.940 3.243 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.479 -13.080 3.752 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.670 -15.530 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.025 -13.787 -0.241 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.425 -14.378 -0.752 1.00 0.00 H new ATOM 38 N ALA A 3 -2.884 -10.827 -0.269 1.00 0.00 N ATOM 39 CA ALA A 3 -2.593 -10.219 -1.609 1.00 0.00 C ATOM 40 C ALA A 3 -1.603 -11.079 -2.384 1.00 0.00 C ATOM 41 O ALA A 3 -0.919 -11.907 -1.817 1.00 0.00 O ATOM 42 CB ALA A 3 -1.968 -8.835 -1.379 1.00 0.00 C ATOM 0 H ALA A 3 -2.100 -10.829 0.383 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.518 -10.145 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.747 -8.371 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.667 -8.208 -0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.046 -8.943 -0.807 1.00 0.00 H new ATOM 48 N MET A 4 -1.538 -10.867 -3.670 1.00 0.00 N ATOM 49 CA MET A 4 -0.596 -11.665 -4.490 1.00 0.00 C ATOM 50 C MET A 4 0.868 -11.279 -4.171 1.00 0.00 C ATOM 51 O MET A 4 1.134 -10.151 -3.806 1.00 0.00 O ATOM 52 CB MET A 4 -0.867 -11.340 -5.972 1.00 0.00 C ATOM 53 CG MET A 4 -2.253 -11.858 -6.358 1.00 0.00 C ATOM 54 SD MET A 4 -2.683 -11.821 -8.122 1.00 0.00 S ATOM 55 CE MET A 4 -4.376 -12.457 -7.979 1.00 0.00 C ATOM 0 H MET A 4 -2.093 -10.181 -4.181 1.00 0.00 H new ATOM 0 HA MET A 4 -0.739 -12.724 -4.276 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.810 -10.264 -6.137 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.106 -11.800 -6.602 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.340 -12.887 -6.009 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.996 -11.274 -5.815 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.828 -12.514 -8.969 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.355 -13.451 -7.533 1.00 0.00 H new ATOM 0 HE3 MET A 4 -4.964 -11.789 -7.349 1.00 0.00 H new ATOM 65 N PRO A 5 1.808 -12.230 -4.304 1.00 0.00 N ATOM 66 CA PRO A 5 3.211 -11.933 -4.019 1.00 0.00 C ATOM 67 C PRO A 5 3.744 -10.863 -4.988 1.00 0.00 C ATOM 68 O PRO A 5 4.446 -11.166 -5.934 1.00 0.00 O ATOM 69 CB PRO A 5 3.960 -13.296 -4.222 1.00 0.00 C ATOM 70 CG PRO A 5 2.927 -14.293 -4.842 1.00 0.00 C ATOM 71 CD PRO A 5 1.531 -13.623 -4.725 1.00 0.00 C ATOM 0 HA PRO A 5 3.354 -11.536 -3.014 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.819 -13.170 -4.881 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.339 -13.674 -3.272 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.169 -14.502 -5.884 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.944 -15.246 -4.313 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.000 -13.649 -5.676 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.906 -14.139 -3.996 1.00 0.00 H new ATOM 79 N SER A 6 3.391 -9.637 -4.733 1.00 0.00 N ATOM 80 CA SER A 6 3.858 -8.540 -5.618 1.00 0.00 C ATOM 81 C SER A 6 3.375 -7.192 -5.099 1.00 0.00 C ATOM 82 O SER A 6 3.997 -6.174 -5.325 1.00 0.00 O ATOM 83 CB SER A 6 3.273 -8.763 -7.022 1.00 0.00 C ATOM 84 OG SER A 6 1.903 -9.056 -6.781 1.00 0.00 O ATOM 0 H SER A 6 2.801 -9.348 -3.953 1.00 0.00 H new ATOM 0 HA SER A 6 4.948 -8.541 -5.643 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.388 -7.878 -7.648 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.772 -9.584 -7.537 1.00 0.00 H new ATOM 0 HG SER A 6 1.447 -9.213 -7.634 1.00 0.00 H new ATOM 90 N VAL A 7 2.265 -7.214 -4.407 1.00 0.00 N ATOM 91 CA VAL A 7 1.716 -5.945 -3.857 1.00 0.00 C ATOM 92 C VAL A 7 2.394 -5.588 -2.542 1.00 0.00 C ATOM 93 O VAL A 7 3.060 -4.582 -2.438 1.00 0.00 O ATOM 94 CB VAL A 7 0.217 -6.144 -3.601 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.389 -4.826 -3.114 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.465 -6.559 -4.907 1.00 0.00 C ATOM 0 H VAL A 7 1.720 -8.051 -4.202 1.00 0.00 H new ATOM 0 HA VAL A 7 1.892 -5.139 -4.570 1.00 0.00 H new ATOM 0 HB VAL A 7 0.071 -6.917 -2.847 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.455 -4.961 -2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.102 -4.519 -2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.247 -4.057 -3.874 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.531 -6.702 -4.731 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.322 -5.780 -5.656 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.028 -7.491 -5.265 1.00 0.00 H new ATOM 106 N ARG A 8 2.210 -6.418 -1.555 1.00 0.00 N ATOM 107 CA ARG A 8 2.836 -6.138 -0.245 1.00 0.00 C ATOM 108 C ARG A 8 4.355 -6.091 -0.374 1.00 0.00 C ATOM 109 O ARG A 8 5.012 -5.333 0.311 1.00 0.00 O ATOM 110 CB ARG A 8 2.462 -7.265 0.724 1.00 0.00 C ATOM 111 CG ARG A 8 3.127 -7.002 2.076 1.00 0.00 C ATOM 112 CD ARG A 8 2.496 -7.919 3.129 1.00 0.00 C ATOM 113 NE ARG A 8 2.276 -9.267 2.528 1.00 0.00 N ATOM 114 CZ ARG A 8 1.606 -10.168 3.198 1.00 0.00 C ATOM 115 NH1 ARG A 8 2.132 -10.667 4.283 1.00 0.00 N ATOM 116 NH2 ARG A 8 0.435 -10.540 2.757 1.00 0.00 N ATOM 0 H ARG A 8 1.655 -7.273 -1.603 1.00 0.00 H new ATOM 0 HA ARG A 8 2.482 -5.174 0.120 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.380 -7.317 0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.786 -8.227 0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.199 -7.186 2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.000 -5.958 2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.147 -7.996 4.000 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.550 -7.501 3.474 1.00 0.00 H new ATOM 0 HE ARG A 8 2.645 -9.484 1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.051 -10.353 4.595 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.624 -11.371 4.819 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.057 -10.129 1.903 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.102 -11.242 3.266 1.00 0.00 H new ATOM 130 N LYS A 9 4.884 -6.895 -1.258 1.00 0.00 N ATOM 131 CA LYS A 9 6.346 -6.904 -1.441 1.00 0.00 C ATOM 132 C LYS A 9 6.833 -5.531 -1.856 1.00 0.00 C ATOM 133 O LYS A 9 7.858 -5.069 -1.401 1.00 0.00 O ATOM 134 CB LYS A 9 6.679 -7.914 -2.548 1.00 0.00 C ATOM 135 CG LYS A 9 6.002 -9.257 -2.237 1.00 0.00 C ATOM 136 CD LYS A 9 6.399 -9.730 -0.825 1.00 0.00 C ATOM 137 CE LYS A 9 6.166 -11.241 -0.709 1.00 0.00 C ATOM 138 NZ LYS A 9 7.071 -11.979 -1.632 1.00 0.00 N ATOM 0 H LYS A 9 4.362 -7.539 -1.853 1.00 0.00 H new ATOM 0 HA LYS A 9 6.834 -7.178 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.338 -7.538 -3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.758 -8.047 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.919 -9.152 -2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.296 -10.002 -2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.446 -9.497 -0.633 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.812 -9.202 -0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.341 -11.564 0.317 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.128 -11.474 -0.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.291 -12.912 -1.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.603 -12.101 -2.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.952 -11.440 -1.759 1.00 0.00 H new ATOM 152 N TYR A 10 6.101 -4.902 -2.721 1.00 0.00 N ATOM 153 CA TYR A 10 6.514 -3.567 -3.165 1.00 0.00 C ATOM 154 C TYR A 10 6.611 -2.646 -1.950 1.00 0.00 C ATOM 155 O TYR A 10 7.571 -1.934 -1.774 1.00 0.00 O ATOM 156 CB TYR A 10 5.446 -3.047 -4.154 1.00 0.00 C ATOM 157 CG TYR A 10 5.514 -1.531 -4.245 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.803 -0.762 -3.360 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.286 -0.919 -5.199 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.861 0.605 -3.417 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.345 0.459 -5.270 1.00 0.00 C ATOM 162 CZ TYR A 10 5.632 1.233 -4.376 1.00 0.00 C ATOM 163 OH TYR A 10 5.688 2.610 -4.443 1.00 0.00 O ATOM 0 H TYR A 10 5.239 -5.258 -3.134 1.00 0.00 H new ATOM 0 HA TYR A 10 7.487 -3.598 -3.655 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.606 -3.486 -5.139 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.454 -3.355 -3.825 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.190 -1.240 -2.610 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.851 -1.518 -5.898 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.300 1.196 -2.708 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.951 0.933 -6.028 1.00 0.00 H new ATOM 0 HH TYR A 10 6.279 2.878 -5.177 1.00 0.00 H new ATOM 173 N ALA A 11 5.602 -2.685 -1.144 1.00 0.00 N ATOM 174 CA ALA A 11 5.595 -1.839 0.065 1.00 0.00 C ATOM 175 C ALA A 11 6.897 -1.972 0.827 1.00 0.00 C ATOM 176 O ALA A 11 7.492 -0.997 1.243 1.00 0.00 O ATOM 177 CB ALA A 11 4.440 -2.309 0.973 1.00 0.00 C ATOM 0 H ALA A 11 4.776 -3.270 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 11 5.470 -0.797 -0.229 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.414 -1.698 1.875 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.494 -2.209 0.440 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.594 -3.353 1.247 1.00 0.00 H new ATOM 183 N ARG A 12 7.317 -3.184 0.993 1.00 0.00 N ATOM 184 CA ARG A 12 8.579 -3.428 1.727 1.00 0.00 C ATOM 185 C ARG A 12 9.738 -2.695 1.070 1.00 0.00 C ATOM 186 O ARG A 12 10.534 -2.064 1.734 1.00 0.00 O ATOM 187 CB ARG A 12 8.878 -4.934 1.716 1.00 0.00 C ATOM 188 CG ARG A 12 7.853 -5.657 2.594 1.00 0.00 C ATOM 189 CD ARG A 12 8.256 -7.129 2.720 1.00 0.00 C ATOM 190 NE ARG A 12 9.628 -7.208 3.298 1.00 0.00 N ATOM 191 CZ ARG A 12 9.819 -6.892 4.551 1.00 0.00 C ATOM 192 NH1 ARG A 12 8.791 -6.811 5.351 1.00 0.00 N ATOM 193 NH2 ARG A 12 11.036 -6.660 4.960 1.00 0.00 N ATOM 0 H ARG A 12 6.841 -4.019 0.652 1.00 0.00 H new ATOM 0 HA ARG A 12 8.465 -3.063 2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.837 -5.318 0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.887 -5.119 2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.807 -5.193 3.579 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.858 -5.575 2.157 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.548 -7.660 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.231 -7.611 1.743 1.00 0.00 H new ATOM 0 HE ARG A 12 10.413 -7.507 2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.853 -6.994 4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.926 -6.565 6.332 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.815 -6.727 4.305 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.208 -6.412 5.934 1.00 0.00 H new ATOM 207 N GLU A 13 9.813 -2.791 -0.227 1.00 0.00 N ATOM 208 CA GLU A 13 10.918 -2.106 -0.940 1.00 0.00 C ATOM 209 C GLU A 13 10.972 -0.630 -0.567 1.00 0.00 C ATOM 210 O GLU A 13 12.029 -0.084 -0.321 1.00 0.00 O ATOM 211 CB GLU A 13 10.673 -2.229 -2.453 1.00 0.00 C ATOM 212 CG GLU A 13 10.774 -3.700 -2.862 1.00 0.00 C ATOM 213 CD GLU A 13 12.220 -4.168 -2.707 1.00 0.00 C ATOM 214 OE1 GLU A 13 13.063 -3.533 -3.322 1.00 0.00 O ATOM 215 OE2 GLU A 13 12.404 -5.131 -1.982 1.00 0.00 O ATOM 0 H GLU A 13 9.162 -3.310 -0.817 1.00 0.00 H new ATOM 0 HA GLU A 13 11.863 -2.570 -0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.689 -1.835 -2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.405 -1.636 -3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.114 -4.308 -2.243 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.447 -3.826 -3.894 1.00 0.00 H new ATOM 222 N LYS A 14 9.821 -0.006 -0.527 1.00 0.00 N ATOM 223 CA LYS A 14 9.785 1.437 -0.164 1.00 0.00 C ATOM 224 C LYS A 14 9.843 1.620 1.351 1.00 0.00 C ATOM 225 O LYS A 14 10.231 2.664 1.837 1.00 0.00 O ATOM 226 CB LYS A 14 8.455 2.039 -0.688 1.00 0.00 C ATOM 227 CG LYS A 14 8.106 1.437 -2.058 1.00 0.00 C ATOM 228 CD LYS A 14 9.254 1.670 -3.060 1.00 0.00 C ATOM 229 CE LYS A 14 9.557 3.175 -3.166 1.00 0.00 C ATOM 230 NZ LYS A 14 10.170 3.484 -4.488 1.00 0.00 N ATOM 0 H LYS A 14 8.916 -0.431 -0.728 1.00 0.00 H new ATOM 0 HA LYS A 14 10.646 1.937 -0.608 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.652 1.839 0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.545 3.122 -0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.917 0.368 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.188 1.888 -2.436 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.145 1.132 -2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.981 1.275 -4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.638 3.748 -3.040 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.232 3.475 -2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.370 4.503 -4.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.056 2.950 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.512 3.215 -5.247 1.00 0.00 H new ATOM 244 N GLY A 15 9.456 0.597 2.072 1.00 0.00 N ATOM 245 CA GLY A 15 9.482 0.690 3.564 1.00 0.00 C ATOM 246 C GLY A 15 8.191 1.345 4.070 1.00 0.00 C ATOM 247 O GLY A 15 8.097 1.743 5.214 1.00 0.00 O ATOM 0 H GLY A 15 9.126 -0.292 1.696 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.589 -0.305 3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.345 1.272 3.886 1.00 0.00 H new ATOM 251 N VAL A 16 7.219 1.434 3.199 1.00 0.00 N ATOM 252 CA VAL A 16 5.922 2.050 3.590 1.00 0.00 C ATOM 253 C VAL A 16 5.014 1.028 4.282 1.00 0.00 C ATOM 254 O VAL A 16 4.946 -0.117 3.877 1.00 0.00 O ATOM 255 CB VAL A 16 5.235 2.553 2.290 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.756 2.880 2.554 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.944 3.823 1.811 1.00 0.00 C ATOM 0 H VAL A 16 7.270 1.106 2.235 1.00 0.00 H new ATOM 0 HA VAL A 16 6.098 2.867 4.289 1.00 0.00 H new ATOM 0 HB VAL A 16 5.297 1.771 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.291 3.231 1.633 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.242 1.984 2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.685 3.657 3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.468 4.183 0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.877 4.590 2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.992 3.601 1.610 1.00 0.00 H new ATOM 267 N ASP A 17 4.338 1.465 5.314 1.00 0.00 N ATOM 268 CA ASP A 17 3.429 0.540 6.047 1.00 0.00 C ATOM 269 C ASP A 17 2.066 0.485 5.363 1.00 0.00 C ATOM 270 O ASP A 17 1.248 1.369 5.528 1.00 0.00 O ATOM 271 CB ASP A 17 3.250 1.074 7.476 1.00 0.00 C ATOM 272 CG ASP A 17 2.490 0.037 8.314 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.716 -0.686 7.711 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.732 0.028 9.512 1.00 0.00 O ATOM 0 H ASP A 17 4.377 2.417 5.677 1.00 0.00 H new ATOM 0 HA ASP A 17 3.858 -0.462 6.058 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.222 1.279 7.924 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.702 2.016 7.458 1.00 0.00 H new ATOM 279 N ILE A 18 1.850 -0.559 4.606 1.00 0.00 N ATOM 280 CA ILE A 18 0.551 -0.715 3.887 1.00 0.00 C ATOM 281 C ILE A 18 -0.629 -0.265 4.751 1.00 0.00 C ATOM 282 O ILE A 18 -1.559 0.348 4.279 1.00 0.00 O ATOM 283 CB ILE A 18 0.399 -2.214 3.532 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.592 -2.385 2.379 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.117 -3.012 4.762 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.544 -3.835 1.866 1.00 0.00 C ATOM 0 H ILE A 18 2.520 -1.313 4.454 1.00 0.00 H new ATOM 0 HA ILE A 18 0.550 -0.091 2.993 1.00 0.00 H new ATOM 0 HB ILE A 18 1.377 -2.595 3.236 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.600 -2.140 2.714 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.348 -1.695 1.571 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.219 -4.064 4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.592 -2.912 5.584 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.087 -2.620 5.069 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.251 -3.954 1.045 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.462 -4.064 1.515 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.809 -4.516 2.675 1.00 0.00 H new ATOM 298 N ARG A 19 -0.550 -0.587 5.991 1.00 0.00 N ATOM 299 CA ARG A 19 -1.637 -0.203 6.933 1.00 0.00 C ATOM 300 C ARG A 19 -1.992 1.290 6.829 1.00 0.00 C ATOM 301 O ARG A 19 -3.098 1.644 6.468 1.00 0.00 O ATOM 302 CB ARG A 19 -1.139 -0.502 8.365 1.00 0.00 C ATOM 303 CG ARG A 19 -2.344 -0.641 9.324 1.00 0.00 C ATOM 304 CD ARG A 19 -3.023 0.733 9.537 1.00 0.00 C ATOM 305 NE ARG A 19 -4.105 0.900 8.530 1.00 0.00 N ATOM 306 CZ ARG A 19 -4.901 1.932 8.611 1.00 0.00 C ATOM 307 NH1 ARG A 19 -5.382 2.262 9.780 1.00 0.00 N ATOM 308 NH2 ARG A 19 -5.195 2.590 7.525 1.00 0.00 N ATOM 0 H ARG A 19 0.223 -1.105 6.409 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.534 -0.770 6.686 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.551 -1.420 8.371 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.483 0.299 8.706 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.063 -1.350 8.914 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.011 -1.042 10.281 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.433 0.798 10.545 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.290 1.534 9.439 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.224 0.215 7.784 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.134 1.717 10.606 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.006 3.064 9.867 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.805 2.296 6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.815 3.398 7.571 1.00 0.00 H new ATOM 322 N LEU A 20 -1.045 2.135 7.135 1.00 0.00 N ATOM 323 CA LEU A 20 -1.305 3.597 7.068 1.00 0.00 C ATOM 324 C LEU A 20 -1.919 4.013 5.736 1.00 0.00 C ATOM 325 O LEU A 20 -2.646 4.981 5.667 1.00 0.00 O ATOM 326 CB LEU A 20 0.032 4.339 7.222 1.00 0.00 C ATOM 327 CG LEU A 20 0.693 3.951 8.552 1.00 0.00 C ATOM 328 CD1 LEU A 20 2.041 4.675 8.654 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.214 4.375 9.731 1.00 0.00 C ATOM 0 H LEU A 20 -0.104 1.874 7.428 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.007 3.846 7.864 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.693 4.092 6.391 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.133 5.416 7.188 1.00 0.00 H new ATOM 0 HG LEU A 20 0.842 2.872 8.593 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.526 4.411 9.594 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.678 4.377 7.821 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.879 5.752 8.619 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.260 4.097 10.673 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.364 5.454 9.705 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.178 3.873 9.648 1.00 0.00 H new ATOM 341 N VAL A 21 -1.623 3.282 4.711 1.00 0.00 N ATOM 342 CA VAL A 21 -2.190 3.643 3.382 1.00 0.00 C ATOM 343 C VAL A 21 -3.709 3.616 3.383 1.00 0.00 C ATOM 344 O VAL A 21 -4.323 2.760 3.990 1.00 0.00 O ATOM 345 CB VAL A 21 -1.674 2.650 2.336 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.983 3.193 0.939 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.155 2.512 2.495 1.00 0.00 C ATOM 0 H VAL A 21 -1.021 2.459 4.727 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.874 4.659 3.147 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.154 1.680 2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.619 2.492 0.188 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.060 3.318 0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.490 4.156 0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.226 1.807 1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.316 3.484 2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.074 2.147 3.496 1.00 0.00 H new ATOM 357 N GLN A 22 -4.291 4.572 2.688 1.00 0.00 N ATOM 358 CA GLN A 22 -5.776 4.657 2.609 1.00 0.00 C ATOM 359 C GLN A 22 -6.225 4.899 1.168 1.00 0.00 C ATOM 360 O GLN A 22 -6.790 5.931 0.860 1.00 0.00 O ATOM 361 CB GLN A 22 -6.220 5.850 3.470 1.00 0.00 C ATOM 362 CG GLN A 22 -6.186 5.448 4.943 1.00 0.00 C ATOM 363 CD GLN A 22 -6.419 6.691 5.810 1.00 0.00 C ATOM 364 OE1 GLN A 22 -5.490 7.335 6.251 1.00 0.00 O ATOM 365 NE2 GLN A 22 -7.644 7.063 6.069 1.00 0.00 N ATOM 0 H GLN A 22 -3.792 5.297 2.172 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.217 3.724 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.562 6.702 3.298 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.226 6.162 3.189 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.952 4.700 5.146 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.225 4.995 5.187 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.429 6.525 5.701 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.816 7.891 6.639 1.00 0.00 H new ATOM 374 N GLY A 23 -5.967 3.946 0.305 1.00 0.00 N ATOM 375 CA GLY A 23 -6.379 4.121 -1.125 1.00 0.00 C ATOM 376 C GLY A 23 -7.840 3.701 -1.316 1.00 0.00 C ATOM 377 O GLY A 23 -8.737 4.310 -0.771 1.00 0.00 O ATOM 0 H GLY A 23 -5.497 3.068 0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.252 5.162 -1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.735 3.524 -1.771 1.00 0.00 H new ATOM 381 N THR A 24 -8.044 2.669 -2.092 1.00 0.00 N ATOM 382 CA THR A 24 -9.425 2.198 -2.328 1.00 0.00 C ATOM 383 C THR A 24 -9.882 1.325 -1.170 1.00 0.00 C ATOM 384 O THR A 24 -10.757 1.699 -0.410 1.00 0.00 O ATOM 385 CB THR A 24 -9.419 1.368 -3.620 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.129 0.799 -3.688 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.505 2.279 -4.854 1.00 0.00 C ATOM 0 H THR A 24 -7.313 2.139 -2.567 1.00 0.00 H new ATOM 0 HA THR A 24 -10.104 3.046 -2.413 1.00 0.00 H new ATOM 0 HB THR A 24 -10.247 0.660 -3.610 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.523 1.416 -4.149 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.499 1.669 -5.757 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.427 2.860 -4.814 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.650 2.955 -4.867 1.00 0.00 H new ATOM 395 N GLY A 25 -9.273 0.172 -1.056 1.00 0.00 N ATOM 396 CA GLY A 25 -9.637 -0.774 0.050 1.00 0.00 C ATOM 397 C GLY A 25 -8.444 -0.949 0.983 1.00 0.00 C ATOM 398 O GLY A 25 -7.527 -1.686 0.684 1.00 0.00 O ATOM 0 H GLY A 25 -8.538 -0.158 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.493 -0.389 0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.933 -1.738 -0.364 1.00 0.00 H new ATOM 402 N LYS A 26 -8.473 -0.261 2.085 1.00 0.00 N ATOM 403 CA LYS A 26 -7.348 -0.376 3.050 1.00 0.00 C ATOM 404 C LYS A 26 -7.434 -1.686 3.828 1.00 0.00 C ATOM 405 O LYS A 26 -7.362 -1.698 5.042 1.00 0.00 O ATOM 406 CB LYS A 26 -7.430 0.795 4.041 1.00 0.00 C ATOM 407 CG LYS A 26 -8.843 0.858 4.645 1.00 0.00 C ATOM 408 CD LYS A 26 -8.909 1.974 5.722 1.00 0.00 C ATOM 409 CE LYS A 26 -8.484 1.411 7.084 1.00 0.00 C ATOM 410 NZ LYS A 26 -9.569 0.573 7.663 1.00 0.00 N ATOM 0 H LYS A 26 -9.223 0.374 2.360 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.407 -0.356 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.690 0.669 4.832 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.198 1.731 3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.574 1.054 3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.101 -0.103 5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.257 2.801 5.441 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.922 2.373 5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.578 0.816 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.246 2.229 7.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.399 0.439 8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.485 1.047 7.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.583 -0.353 7.189 1.00 0.00 H new ATOM 424 N ASN A 27 -7.582 -2.772 3.108 1.00 0.00 N ATOM 425 CA ASN A 27 -7.677 -4.097 3.776 1.00 0.00 C ATOM 426 C ASN A 27 -7.142 -5.193 2.868 1.00 0.00 C ATOM 427 O ASN A 27 -6.340 -4.945 1.993 1.00 0.00 O ATOM 428 CB ASN A 27 -9.160 -4.382 4.076 1.00 0.00 C ATOM 429 CG ASN A 27 -9.932 -4.533 2.758 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.301 -5.622 2.367 1.00 0.00 O ATOM 431 ND2 ASN A 27 -10.190 -3.469 2.049 1.00 0.00 N ATOM 0 H ASN A 27 -7.640 -2.793 2.090 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.088 -4.081 4.693 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.253 -5.291 4.670 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.584 -3.570 4.667 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.700 -3.553 1.170 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.882 -2.553 2.374 1.00 0.00 H new ATOM 438 N GLY A 28 -7.593 -6.381 3.092 1.00 0.00 N ATOM 439 CA GLY A 28 -7.119 -7.510 2.252 1.00 0.00 C ATOM 440 C GLY A 28 -7.321 -7.188 0.767 1.00 0.00 C ATOM 441 O GLY A 28 -6.869 -7.918 -0.094 1.00 0.00 O ATOM 0 H GLY A 28 -8.268 -6.626 3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.064 -7.702 2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.662 -8.419 2.511 1.00 0.00 H new ATOM 445 N ARG A 29 -8.001 -6.086 0.495 1.00 0.00 N ATOM 446 CA ARG A 29 -8.251 -5.685 -0.935 1.00 0.00 C ATOM 447 C ARG A 29 -7.483 -4.422 -1.312 1.00 0.00 C ATOM 448 O ARG A 29 -7.986 -3.576 -2.022 1.00 0.00 O ATOM 449 CB ARG A 29 -9.753 -5.406 -1.099 1.00 0.00 C ATOM 450 CG ARG A 29 -10.550 -6.656 -0.695 1.00 0.00 C ATOM 451 CD ARG A 29 -10.182 -7.831 -1.622 1.00 0.00 C ATOM 452 NE ARG A 29 -11.330 -8.780 -1.672 1.00 0.00 N ATOM 453 CZ ARG A 29 -12.427 -8.428 -2.285 1.00 0.00 C ATOM 454 NH1 ARG A 29 -12.390 -8.206 -3.569 1.00 0.00 N ATOM 455 NH2 ARG A 29 -13.526 -8.313 -1.592 1.00 0.00 N ATOM 0 H ARG A 29 -8.389 -5.455 1.196 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.916 -6.494 -1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.047 -4.558 -0.480 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.974 -5.138 -2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.335 -6.917 0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.619 -6.453 -0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.951 -7.465 -2.622 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.290 -8.337 -1.254 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.259 -9.697 -1.231 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.513 -8.308 -4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.238 -7.930 -4.064 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.518 -8.497 -0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.393 -8.039 -2.053 1.00 0.00 H new ATOM 469 N VAL A 30 -6.276 -4.318 -0.835 1.00 0.00 N ATOM 470 CA VAL A 30 -5.463 -3.116 -1.163 1.00 0.00 C ATOM 471 C VAL A 30 -4.937 -3.246 -2.595 1.00 0.00 C ATOM 472 O VAL A 30 -4.807 -4.342 -3.101 1.00 0.00 O ATOM 473 CB VAL A 30 -4.271 -3.032 -0.151 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.098 -2.246 -0.758 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.745 -2.302 1.117 1.00 0.00 C ATOM 0 H VAL A 30 -5.820 -5.007 -0.237 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.065 -2.211 -1.089 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.939 -4.043 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.280 -2.199 -0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.756 -2.745 -1.665 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.425 -1.235 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.922 -2.238 1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.078 -1.297 0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.572 -2.853 1.566 1.00 0.00 H new ATOM 485 N LEU A 31 -4.638 -2.124 -3.232 1.00 0.00 N ATOM 486 CA LEU A 31 -4.116 -2.195 -4.651 1.00 0.00 C ATOM 487 C LEU A 31 -2.649 -1.824 -4.731 1.00 0.00 C ATOM 488 O LEU A 31 -2.041 -1.450 -3.749 1.00 0.00 O ATOM 489 CB LEU A 31 -4.896 -1.189 -5.515 1.00 0.00 C ATOM 490 CG LEU A 31 -6.395 -1.377 -5.305 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.138 -0.409 -6.226 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.788 -2.818 -5.659 1.00 0.00 C ATOM 0 H LEU A 31 -4.729 -1.185 -2.843 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.242 -3.220 -5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.608 -0.171 -5.253 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.647 -1.330 -6.567 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.653 -1.182 -4.264 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.213 -0.529 -6.089 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.854 0.615 -5.983 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.878 -0.621 -7.263 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.859 -2.950 -5.508 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.541 -3.017 -6.702 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.243 -3.512 -5.019 1.00 0.00 H new ATOM 504 N LYS A 32 -2.103 -1.952 -5.911 1.00 0.00 N ATOM 505 CA LYS A 32 -0.682 -1.610 -6.092 1.00 0.00 C ATOM 506 C LYS A 32 -0.544 -0.102 -6.178 1.00 0.00 C ATOM 507 O LYS A 32 0.434 0.469 -5.735 1.00 0.00 O ATOM 508 CB LYS A 32 -0.187 -2.238 -7.406 1.00 0.00 C ATOM 509 CG LYS A 32 1.314 -1.970 -7.557 1.00 0.00 C ATOM 510 CD LYS A 32 1.859 -2.803 -8.721 1.00 0.00 C ATOM 511 CE LYS A 32 3.307 -2.384 -9.002 1.00 0.00 C ATOM 512 NZ LYS A 32 3.350 -0.992 -9.530 1.00 0.00 N ATOM 0 H LYS A 32 -2.586 -2.278 -6.748 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.095 -1.986 -5.254 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.379 -3.311 -7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.731 -1.817 -8.252 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.490 -0.910 -7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.836 -2.226 -6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.815 -3.864 -8.477 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.245 -2.655 -9.610 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.896 -2.451 -8.087 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.757 -3.067 -9.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.229 -0.852 -10.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.533 -0.832 -10.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.318 -0.319 -8.738 1.00 0.00 H new ATOM 526 N GLU A 33 -1.549 0.523 -6.749 1.00 0.00 N ATOM 527 CA GLU A 33 -1.511 1.993 -6.878 1.00 0.00 C ATOM 528 C GLU A 33 -1.892 2.617 -5.550 1.00 0.00 C ATOM 529 O GLU A 33 -1.847 3.821 -5.377 1.00 0.00 O ATOM 530 CB GLU A 33 -2.533 2.419 -7.946 1.00 0.00 C ATOM 531 CG GLU A 33 -2.345 1.557 -9.198 1.00 0.00 C ATOM 532 CD GLU A 33 -0.887 1.630 -9.657 1.00 0.00 C ATOM 533 OE1 GLU A 33 -0.455 2.741 -9.920 1.00 0.00 O ATOM 534 OE2 GLU A 33 -0.285 0.571 -9.717 1.00 0.00 O ATOM 0 H GLU A 33 -2.383 0.071 -7.125 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.511 2.319 -7.164 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.547 2.306 -7.561 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.401 3.473 -8.193 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.618 0.524 -8.985 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.005 1.904 -9.993 1.00 0.00 H new ATOM 541 N ASP A 34 -2.263 1.765 -4.634 1.00 0.00 N ATOM 542 CA ASP A 34 -2.659 2.235 -3.302 1.00 0.00 C ATOM 543 C ASP A 34 -1.438 2.816 -2.589 1.00 0.00 C ATOM 544 O ASP A 34 -1.417 3.971 -2.202 1.00 0.00 O ATOM 545 CB ASP A 34 -3.175 0.981 -2.535 1.00 0.00 C ATOM 546 CG ASP A 34 -4.313 1.350 -1.593 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.080 2.211 -0.770 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.360 0.731 -1.754 1.00 0.00 O ATOM 0 H ASP A 34 -2.305 0.754 -4.765 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.425 3.009 -3.355 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.516 0.229 -3.247 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.358 0.535 -1.968 1.00 0.00 H new ATOM 553 N ILE A 35 -0.441 1.990 -2.445 1.00 0.00 N ATOM 554 CA ILE A 35 0.791 2.437 -1.780 1.00 0.00 C ATOM 555 C ILE A 35 1.552 3.419 -2.659 1.00 0.00 C ATOM 556 O ILE A 35 2.231 4.303 -2.170 1.00 0.00 O ATOM 557 CB ILE A 35 1.656 1.206 -1.526 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.789 0.093 -0.956 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.752 1.580 -0.505 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.664 -1.051 -0.445 1.00 0.00 C ATOM 0 H ILE A 35 -0.436 1.021 -2.764 1.00 0.00 H new ATOM 0 HA ILE A 35 0.544 2.941 -0.846 1.00 0.00 H new ATOM 0 HB ILE A 35 2.112 0.866 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.175 0.481 -0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.108 -0.276 -1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.381 0.711 -0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.364 2.388 -0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.287 1.906 0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.031 -1.840 -0.040 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.259 -1.449 -1.267 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.327 -0.681 0.337 1.00 0.00 H new ATOM 572 N ASP A 36 1.435 3.244 -3.951 1.00 0.00 N ATOM 573 CA ASP A 36 2.150 4.161 -4.864 1.00 0.00 C ATOM 574 C ASP A 36 1.835 5.604 -4.507 1.00 0.00 C ATOM 575 O ASP A 36 2.702 6.457 -4.510 1.00 0.00 O ATOM 576 CB ASP A 36 1.669 3.894 -6.298 1.00 0.00 C ATOM 577 CG ASP A 36 2.553 4.664 -7.276 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.220 5.813 -7.520 1.00 0.00 O ATOM 579 OD2 ASP A 36 3.514 4.061 -7.731 1.00 0.00 O ATOM 0 H ASP A 36 0.882 2.514 -4.400 1.00 0.00 H new ATOM 0 HA ASP A 36 3.224 3.995 -4.777 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.710 2.827 -6.515 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.629 4.202 -6.409 1.00 0.00 H new ATOM 584 N ALA A 37 0.591 5.848 -4.199 1.00 0.00 N ATOM 585 CA ALA A 37 0.183 7.224 -3.834 1.00 0.00 C ATOM 586 C ALA A 37 0.693 7.584 -2.444 1.00 0.00 C ATOM 587 O ALA A 37 1.016 8.726 -2.179 1.00 0.00 O ATOM 588 CB ALA A 37 -1.354 7.287 -3.827 1.00 0.00 C ATOM 0 H ALA A 37 -0.155 5.153 -4.186 1.00 0.00 H new ATOM 0 HA ALA A 37 0.602 7.926 -4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.676 8.294 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.733 7.036 -4.818 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.744 6.576 -3.098 1.00 0.00 H new ATOM 594 N PHE A 38 0.754 6.605 -1.579 1.00 0.00 N ATOM 595 CA PHE A 38 1.242 6.878 -0.205 1.00 0.00 C ATOM 596 C PHE A 38 2.486 7.748 -0.211 1.00 0.00 C ATOM 597 O PHE A 38 2.446 8.904 0.158 1.00 0.00 O ATOM 598 CB PHE A 38 1.616 5.560 0.456 1.00 0.00 C ATOM 599 CG PHE A 38 1.947 5.839 1.910 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.933 5.992 2.816 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.264 5.928 2.337 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.210 6.221 4.143 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.544 6.159 3.666 1.00 0.00 C ATOM 604 CZ PHE A 38 2.514 6.307 4.572 1.00 0.00 C ATOM 0 H PHE A 38 0.488 5.638 -1.767 1.00 0.00 H new ATOM 0 HA PHE A 38 0.446 7.394 0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.792 4.850 0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.470 5.110 -0.049 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.094 5.932 2.486 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.070 5.816 1.627 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.402 6.334 4.850 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.569 6.224 3.999 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.731 6.490 5.614 1.00 0.00 H new ATOM 614 N LEU A 39 3.570 7.169 -0.636 1.00 0.00 N ATOM 615 CA LEU A 39 4.838 7.926 -0.678 1.00 0.00 C ATOM 616 C LEU A 39 4.785 9.049 -1.711 1.00 0.00 C ATOM 617 O LEU A 39 4.967 10.202 -1.383 1.00 0.00 O ATOM 618 CB LEU A 39 5.958 6.940 -1.042 1.00 0.00 C ATOM 619 CG LEU A 39 7.294 7.687 -1.212 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.590 8.527 0.042 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.414 6.655 -1.403 1.00 0.00 C ATOM 0 H LEU A 39 3.629 6.202 -0.956 1.00 0.00 H new ATOM 0 HA LEU A 39 5.018 8.386 0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.053 6.184 -0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.706 6.417 -1.965 1.00 0.00 H new ATOM 0 HG LEU A 39 7.235 8.347 -2.077 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.537 9.052 -0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.790 9.252 0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.653 7.873 0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.367 7.170 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.462 6.005 -0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.209 6.056 -2.290 1.00 0.00 H new ATOM 633 N ALA A 40 4.535 8.695 -2.946 1.00 0.00 N ATOM 634 CA ALA A 40 4.469 9.736 -4.000 1.00 0.00 C ATOM 635 C ALA A 40 3.625 10.926 -3.545 1.00 0.00 C ATOM 636 O ALA A 40 2.412 10.874 -3.575 1.00 0.00 O ATOM 637 CB ALA A 40 3.825 9.120 -5.249 1.00 0.00 C ATOM 0 H ALA A 40 4.376 7.738 -3.262 1.00 0.00 H new ATOM 0 HA ALA A 40 5.478 10.089 -4.212 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.767 9.871 -6.037 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.428 8.280 -5.592 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.821 8.771 -5.006 1.00 0.00 H new ATOM 643 N GLY A 41 4.287 11.976 -3.135 1.00 0.00 N ATOM 644 CA GLY A 41 3.540 13.183 -2.671 1.00 0.00 C ATOM 645 C GLY A 41 3.102 14.035 -3.867 1.00 0.00 C ATOM 646 O GLY A 41 2.805 15.205 -3.721 1.00 0.00 O ATOM 0 H GLY A 41 5.304 12.051 -3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.666 12.878 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.170 13.775 -2.007 1.00 0.00 H new ATOM 650 N GLY A 42 3.068 13.432 -5.026 1.00 0.00 N ATOM 651 CA GLY A 42 2.651 14.193 -6.242 1.00 0.00 C ATOM 652 C GLY A 42 1.124 14.269 -6.323 1.00 0.00 C ATOM 653 O GLY A 42 0.427 13.539 -5.649 1.00 0.00 O ATOM 0 H GLY A 42 3.309 12.453 -5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.071 15.198 -6.212 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.046 13.709 -7.135 1.00 0.00 H new ATOM 657 N ALA A 43 0.635 15.154 -7.156 1.00 0.00 N ATOM 658 CA ALA A 43 -0.840 15.292 -7.294 1.00 0.00 C ATOM 659 C ALA A 43 -1.408 14.190 -8.184 1.00 0.00 C ATOM 660 CB ALA A 43 -1.134 16.654 -7.943 1.00 0.00 C ATOM 0 H ALA A 43 1.190 15.780 -7.740 1.00 0.00 H new ATOM 0 HA ALA A 43 -1.302 15.215 -6.310 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.211 16.779 -8.055 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.740 17.450 -7.312 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.660 16.700 -8.923 1.00 0.00 H new TER 666 ALA A 43