USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 280 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 9 LYS NZ :NH3+ 161:sc= -0.0152 (180deg=-0.394) USER MOD Single : A 10 TYR OH : rot 90:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= -4.89 (180deg=-7.94!) USER MOD Single : A 22 GLN : amide:sc=-0.00728 X(o=-0.0073,f=0) USER MOD Single : A 24 THR OG1 : rot 100:sc= -1.02 USER MOD Single : A 26 LYS NZ :NH3+ 139:sc= -0.374 (180deg=-1.78) USER MOD Single : A 27 ASN : amide:sc= -2.07! C(o=-2.1!,f=-12!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.573 -7.248 -3.565 1.00 0.00 N ATOM 91 CA VAL A 7 1.909 -6.033 -3.031 1.00 0.00 C ATOM 92 C VAL A 7 2.635 -5.536 -1.787 1.00 0.00 C ATOM 93 O VAL A 7 3.163 -4.446 -1.768 1.00 0.00 O ATOM 94 CB VAL A 7 0.459 -6.406 -2.660 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.204 -5.236 -1.921 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.324 -6.696 -3.943 1.00 0.00 C ATOM 0 HA VAL A 7 1.926 -5.243 -3.781 1.00 0.00 H new ATOM 0 HB VAL A 7 0.463 -7.285 -2.016 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.228 -5.504 -1.661 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.356 -5.016 -1.012 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.211 -4.356 -2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.351 -6.961 -3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.323 -5.810 -4.578 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.144 -7.524 -4.475 1.00 0.00 H new ATOM 106 N ARG A 8 2.651 -6.342 -0.768 1.00 0.00 N ATOM 107 CA ARG A 8 3.342 -5.918 0.470 1.00 0.00 C ATOM 108 C ARG A 8 4.840 -5.797 0.231 1.00 0.00 C ATOM 109 O ARG A 8 5.464 -4.842 0.651 1.00 0.00 O ATOM 110 CB ARG A 8 3.099 -6.975 1.555 1.00 0.00 C ATOM 111 CG ARG A 8 3.850 -6.563 2.824 1.00 0.00 C ATOM 112 CD ARG A 8 3.378 -7.425 3.993 1.00 0.00 C ATOM 113 NE ARG A 8 1.932 -7.161 4.236 1.00 0.00 N ATOM 114 CZ ARG A 8 1.386 -7.563 5.351 1.00 0.00 C ATOM 115 NH1 ARG A 8 1.891 -7.151 6.483 1.00 0.00 N ATOM 116 NH2 ARG A 8 0.356 -8.358 5.297 1.00 0.00 N ATOM 0 H ARG A 8 2.220 -7.266 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 8 2.953 -4.948 0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.032 -7.066 1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.442 -7.952 1.214 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.924 -6.682 2.680 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.673 -5.509 3.039 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.536 -8.480 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.958 -7.197 4.887 1.00 0.00 H new ATOM 0 HE ARG A 8 1.374 -6.671 3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.698 -6.527 6.484 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.479 -7.454 7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.011 -8.656 4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.084 -8.682 6.158 1.00 0.00 H new ATOM 130 N LYS A 9 5.394 -6.768 -0.445 1.00 0.00 N ATOM 131 CA LYS A 9 6.847 -6.724 -0.719 1.00 0.00 C ATOM 132 C LYS A 9 7.234 -5.402 -1.359 1.00 0.00 C ATOM 133 O LYS A 9 8.302 -4.882 -1.113 1.00 0.00 O ATOM 134 CB LYS A 9 7.190 -7.875 -1.678 1.00 0.00 C ATOM 135 CG LYS A 9 7.086 -9.231 -0.917 1.00 0.00 C ATOM 136 CD LYS A 9 6.621 -10.330 -1.879 1.00 0.00 C ATOM 137 CE LYS A 9 6.875 -11.703 -1.244 1.00 0.00 C ATOM 138 NZ LYS A 9 6.294 -11.759 0.128 1.00 0.00 N ATOM 0 H LYS A 9 4.902 -7.582 -0.814 1.00 0.00 H new ATOM 0 HA LYS A 9 7.396 -6.824 0.217 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.509 -7.870 -2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.197 -7.744 -2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.054 -9.494 -0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.385 -9.140 -0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.561 -10.210 -2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.155 -10.250 -2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.435 -12.484 -1.864 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.947 -11.897 -1.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.182 -12.752 0.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.929 -11.274 0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.365 -11.291 0.131 1.00 0.00 H new ATOM 152 N TYR A 10 6.368 -4.880 -2.178 1.00 0.00 N ATOM 153 CA TYR A 10 6.687 -3.600 -2.827 1.00 0.00 C ATOM 154 C TYR A 10 6.830 -2.526 -1.756 1.00 0.00 C ATOM 155 O TYR A 10 7.791 -1.788 -1.727 1.00 0.00 O ATOM 156 CB TYR A 10 5.527 -3.261 -3.782 1.00 0.00 C ATOM 157 CG TYR A 10 5.510 -1.770 -4.095 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.216 -1.270 -5.162 1.00 0.00 C ATOM 159 CD2 TYR A 10 4.771 -0.914 -3.318 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.176 0.078 -5.453 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.728 0.424 -3.599 1.00 0.00 C ATOM 162 CZ TYR A 10 5.429 0.936 -4.673 1.00 0.00 C ATOM 163 OH TYR A 10 5.385 2.284 -4.962 1.00 0.00 O ATOM 0 H TYR A 10 5.464 -5.286 -2.419 1.00 0.00 H new ATOM 0 HA TYR A 10 7.621 -3.658 -3.386 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.630 -3.831 -4.705 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.579 -3.554 -3.331 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.805 -1.935 -5.776 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.217 -1.301 -2.475 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.732 0.463 -6.295 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.142 1.084 -2.977 1.00 0.00 H new ATOM 0 HH TYR A 10 4.643 2.463 -5.577 1.00 0.00 H new ATOM 173 N ALA A 11 5.865 -2.465 -0.904 1.00 0.00 N ATOM 174 CA ALA A 11 5.906 -1.465 0.177 1.00 0.00 C ATOM 175 C ALA A 11 7.235 -1.547 0.910 1.00 0.00 C ATOM 176 O ALA A 11 7.849 -0.547 1.217 1.00 0.00 O ATOM 177 CB ALA A 11 4.774 -1.788 1.166 1.00 0.00 C ATOM 0 H ALA A 11 5.043 -3.069 -0.909 1.00 0.00 H new ATOM 0 HA ALA A 11 5.789 -0.464 -0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.782 -1.061 1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.815 -1.744 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.921 -2.788 1.573 1.00 0.00 H new ATOM 183 N ARG A 12 7.641 -2.749 1.173 1.00 0.00 N ATOM 184 CA ARG A 12 8.921 -2.953 1.883 1.00 0.00 C ATOM 185 C ARG A 12 10.082 -2.374 1.080 1.00 0.00 C ATOM 186 O ARG A 12 10.922 -1.673 1.611 1.00 0.00 O ATOM 187 CB ARG A 12 9.149 -4.470 2.064 1.00 0.00 C ATOM 188 CG ARG A 12 8.262 -4.990 3.201 1.00 0.00 C ATOM 189 CD ARG A 12 8.642 -6.444 3.507 1.00 0.00 C ATOM 190 NE ARG A 12 10.072 -6.494 3.922 1.00 0.00 N ATOM 191 CZ ARG A 12 10.529 -7.557 4.531 1.00 0.00 C ATOM 192 NH1 ARG A 12 10.207 -8.736 4.072 1.00 0.00 N ATOM 193 NH2 ARG A 12 11.292 -7.403 5.579 1.00 0.00 N ATOM 0 H ARG A 12 7.139 -3.602 0.926 1.00 0.00 H new ATOM 0 HA ARG A 12 8.875 -2.449 2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.917 -4.996 1.138 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.198 -4.666 2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.390 -4.373 4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.211 -4.927 2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.006 -6.841 4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.483 -7.068 2.627 1.00 0.00 H new ATOM 0 HE ARG A 12 10.690 -5.705 3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.608 -8.817 3.251 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.555 -9.576 4.535 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.522 -6.466 5.909 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.658 -8.220 6.068 1.00 0.00 H new ATOM 207 N GLU A 13 10.107 -2.680 -0.189 1.00 0.00 N ATOM 208 CA GLU A 13 11.203 -2.158 -1.041 1.00 0.00 C ATOM 209 C GLU A 13 11.350 -0.652 -0.869 1.00 0.00 C ATOM 210 O GLU A 13 12.423 -0.161 -0.574 1.00 0.00 O ATOM 211 CB GLU A 13 10.869 -2.461 -2.513 1.00 0.00 C ATOM 212 CG GLU A 13 11.018 -3.963 -2.760 1.00 0.00 C ATOM 213 CD GLU A 13 10.369 -4.319 -4.099 1.00 0.00 C ATOM 214 OE1 GLU A 13 10.551 -3.535 -5.014 1.00 0.00 O ATOM 215 OE2 GLU A 13 9.727 -5.357 -4.130 1.00 0.00 O ATOM 0 H GLU A 13 9.420 -3.264 -0.666 1.00 0.00 H new ATOM 0 HA GLU A 13 12.138 -2.637 -0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.852 -2.141 -2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.534 -1.903 -3.172 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.072 -4.240 -2.768 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.547 -4.525 -1.953 1.00 0.00 H new ATOM 222 N LYS A 14 10.269 0.060 -1.057 1.00 0.00 N ATOM 223 CA LYS A 14 10.336 1.535 -0.906 1.00 0.00 C ATOM 224 C LYS A 14 10.369 1.931 0.568 1.00 0.00 C ATOM 225 O LYS A 14 10.855 2.989 0.917 1.00 0.00 O ATOM 226 CB LYS A 14 9.087 2.151 -1.567 1.00 0.00 C ATOM 227 CG LYS A 14 7.827 1.654 -0.856 1.00 0.00 C ATOM 228 CD LYS A 14 6.603 2.182 -1.606 1.00 0.00 C ATOM 229 CE LYS A 14 6.570 3.728 -1.560 1.00 0.00 C ATOM 230 NZ LYS A 14 5.158 4.205 -1.514 1.00 0.00 N ATOM 0 H LYS A 14 9.354 -0.316 -1.306 1.00 0.00 H new ATOM 0 HA LYS A 14 11.246 1.901 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.138 3.239 -1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.051 1.880 -2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.813 0.564 -0.829 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.815 1.999 0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.628 1.843 -2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.693 1.779 -1.161 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.112 4.086 -0.685 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.073 4.137 -2.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.005 4.910 -2.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.515 3.401 -1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.968 4.637 -0.587 1.00 0.00 H new ATOM 244 N GLY A 15 9.849 1.070 1.409 1.00 0.00 N ATOM 245 CA GLY A 15 9.838 1.375 2.881 1.00 0.00 C ATOM 246 C GLY A 15 8.525 2.061 3.281 1.00 0.00 C ATOM 247 O GLY A 15 8.505 3.234 3.595 1.00 0.00 O ATOM 0 H GLY A 15 9.434 0.176 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.961 0.453 3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.682 2.019 3.131 1.00 0.00 H new ATOM 251 N VAL A 16 7.451 1.305 3.264 1.00 0.00 N ATOM 252 CA VAL A 16 6.126 1.884 3.639 1.00 0.00 C ATOM 253 C VAL A 16 5.249 0.818 4.300 1.00 0.00 C ATOM 254 O VAL A 16 5.310 -0.343 3.951 1.00 0.00 O ATOM 255 CB VAL A 16 5.434 2.385 2.341 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.924 2.586 2.583 1.00 0.00 C ATOM 257 CG2 VAL A 16 6.044 3.727 1.935 1.00 0.00 C ATOM 0 H VAL A 16 7.437 0.318 3.008 1.00 0.00 H new ATOM 0 HA VAL A 16 6.267 2.704 4.343 1.00 0.00 H new ATOM 0 HB VAL A 16 5.580 1.644 1.555 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.452 2.937 1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.474 1.639 2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.777 3.324 3.372 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.563 4.085 1.025 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.893 4.452 2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.112 3.602 1.756 1.00 0.00 H new ATOM 267 N ASP A 17 4.451 1.240 5.249 1.00 0.00 N ATOM 268 CA ASP A 17 3.560 0.274 5.949 1.00 0.00 C ATOM 269 C ASP A 17 2.208 0.183 5.245 1.00 0.00 C ATOM 270 O ASP A 17 1.393 1.081 5.337 1.00 0.00 O ATOM 271 CB ASP A 17 3.337 0.778 7.383 1.00 0.00 C ATOM 272 CG ASP A 17 2.504 -0.248 8.160 1.00 0.00 C ATOM 273 OD1 ASP A 17 2.114 -1.221 7.532 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.305 -0.003 9.339 1.00 0.00 O ATOM 0 H ASP A 17 4.380 2.207 5.566 1.00 0.00 H new ATOM 0 HA ASP A 17 4.025 -0.712 5.947 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.295 0.935 7.878 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.826 1.740 7.367 1.00 0.00 H new ATOM 279 N ILE A 18 1.997 -0.906 4.554 1.00 0.00 N ATOM 280 CA ILE A 18 0.711 -1.089 3.829 1.00 0.00 C ATOM 281 C ILE A 18 -0.478 -0.635 4.674 1.00 0.00 C ATOM 282 O ILE A 18 -1.396 -0.011 4.188 1.00 0.00 O ATOM 283 CB ILE A 18 0.570 -2.588 3.509 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.510 -2.795 2.448 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.171 -3.372 4.790 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.490 -4.250 1.967 1.00 0.00 C ATOM 0 H ILE A 18 2.661 -1.675 4.462 1.00 0.00 H new ATOM 0 HA ILE A 18 0.717 -0.485 2.921 1.00 0.00 H new ATOM 0 HB ILE A 18 1.527 -2.955 3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.489 -2.552 2.860 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.341 -2.122 1.608 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.074 -4.431 4.553 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.939 -3.240 5.552 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.781 -2.996 5.165 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.261 -4.394 1.211 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.486 -4.478 1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.680 -4.914 2.810 1.00 0.00 H new ATOM 298 N ARG A 19 -0.424 -0.971 5.913 1.00 0.00 N ATOM 299 CA ARG A 19 -1.524 -0.586 6.837 1.00 0.00 C ATOM 300 C ARG A 19 -1.872 0.904 6.743 1.00 0.00 C ATOM 301 O ARG A 19 -2.980 1.263 6.407 1.00 0.00 O ATOM 302 CB ARG A 19 -1.061 -0.883 8.268 1.00 0.00 C ATOM 303 CG ARG A 19 -0.957 -2.395 8.461 1.00 0.00 C ATOM 304 CD ARG A 19 -0.584 -2.687 9.913 1.00 0.00 C ATOM 305 NE ARG A 19 -0.565 -4.161 10.117 1.00 0.00 N ATOM 306 CZ ARG A 19 -1.689 -4.823 10.098 1.00 0.00 C ATOM 307 NH1 ARG A 19 -2.731 -4.309 10.691 1.00 0.00 N ATOM 308 NH2 ARG A 19 -1.734 -5.973 9.484 1.00 0.00 N ATOM 0 H ARG A 19 0.336 -1.500 6.340 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.414 -1.153 6.563 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.095 -0.414 8.455 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.765 -0.461 8.985 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.905 -2.872 8.213 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.206 -2.809 7.789 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.392 -2.262 10.145 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.303 -2.222 10.588 1.00 0.00 H new ATOM 0 HE ARG A 19 0.318 -4.649 10.270 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.658 -3.405 11.158 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.619 -4.811 10.687 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.899 -6.341 9.029 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.604 -6.504 9.459 1.00 0.00 H new ATOM 322 N LEU A 20 -0.917 1.741 7.036 1.00 0.00 N ATOM 323 CA LEU A 20 -1.171 3.204 6.972 1.00 0.00 C ATOM 324 C LEU A 20 -1.770 3.632 5.642 1.00 0.00 C ATOM 325 O LEU A 20 -2.336 4.703 5.533 1.00 0.00 O ATOM 326 CB LEU A 20 0.166 3.939 7.158 1.00 0.00 C ATOM 327 CG LEU A 20 0.807 3.513 8.487 1.00 0.00 C ATOM 328 CD1 LEU A 20 2.193 4.165 8.599 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.077 3.975 9.668 1.00 0.00 C ATOM 0 H LEU A 20 0.027 1.475 7.317 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.885 3.452 7.757 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.836 3.711 6.329 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.004 5.017 7.150 1.00 0.00 H new ATOM 0 HG LEU A 20 0.901 2.428 8.518 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.659 3.870 9.539 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.817 3.839 7.767 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.088 5.250 8.571 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.383 3.670 10.608 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.174 5.060 9.647 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.064 3.521 9.583 1.00 0.00 H new ATOM 341 N VAL A 21 -1.644 2.801 4.652 1.00 0.00 N ATOM 342 CA VAL A 21 -2.215 3.174 3.330 1.00 0.00 C ATOM 343 C VAL A 21 -3.728 3.105 3.335 1.00 0.00 C ATOM 344 O VAL A 21 -4.313 2.207 3.906 1.00 0.00 O ATOM 345 CB VAL A 21 -1.675 2.211 2.266 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.972 2.789 0.884 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.163 2.073 2.437 1.00 0.00 C ATOM 0 H VAL A 21 -1.179 1.894 4.696 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.923 4.201 3.110 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.147 1.234 2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.593 2.113 0.118 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.049 2.907 0.763 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.487 3.760 0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.228 1.389 1.683 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.307 3.049 2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.057 1.682 3.430 1.00 0.00 H new ATOM 357 N GLN A 22 -4.342 4.071 2.691 1.00 0.00 N ATOM 358 CA GLN A 22 -5.824 4.109 2.627 1.00 0.00 C ATOM 359 C GLN A 22 -6.299 4.509 1.228 1.00 0.00 C ATOM 360 O GLN A 22 -7.037 5.460 1.073 1.00 0.00 O ATOM 361 CB GLN A 22 -6.295 5.170 3.628 1.00 0.00 C ATOM 362 CG GLN A 22 -7.791 4.992 3.896 1.00 0.00 C ATOM 363 CD GLN A 22 -8.234 5.972 4.987 1.00 0.00 C ATOM 364 OE1 GLN A 22 -8.795 5.588 5.993 1.00 0.00 O ATOM 365 NE2 GLN A 22 -7.999 7.248 4.828 1.00 0.00 N ATOM 0 H GLN A 22 -3.870 4.835 2.207 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.229 3.124 2.858 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.735 5.081 4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.102 6.168 3.234 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.359 5.168 2.982 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.996 3.968 4.207 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.528 7.579 3.986 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.286 7.913 5.546 1.00 0.00 H new ATOM 374 N GLY A 23 -5.862 3.784 0.233 1.00 0.00 N ATOM 375 CA GLY A 23 -6.293 4.128 -1.153 1.00 0.00 C ATOM 376 C GLY A 23 -7.781 3.836 -1.316 1.00 0.00 C ATOM 377 O GLY A 23 -8.615 4.524 -0.760 1.00 0.00 O ATOM 0 H GLY A 23 -5.237 2.983 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.095 5.181 -1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.718 3.551 -1.877 1.00 0.00 H new ATOM 381 N THR A 24 -8.091 2.823 -2.074 1.00 0.00 N ATOM 382 CA THR A 24 -9.505 2.483 -2.273 1.00 0.00 C ATOM 383 C THR A 24 -10.074 1.923 -0.980 1.00 0.00 C ATOM 384 O THR A 24 -11.161 2.276 -0.566 1.00 0.00 O ATOM 385 CB THR A 24 -9.582 1.415 -3.369 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.389 0.673 -3.242 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.490 2.054 -4.763 1.00 0.00 C ATOM 0 H THR A 24 -7.422 2.224 -2.558 1.00 0.00 H new ATOM 0 HA THR A 24 -10.075 3.366 -2.560 1.00 0.00 H new ATOM 0 HB THR A 24 -10.507 0.847 -3.270 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.570 -0.157 -2.754 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.547 1.276 -5.524 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.314 2.754 -4.897 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.543 2.586 -4.858 1.00 0.00 H new ATOM 395 N GLY A 25 -9.319 1.056 -0.365 1.00 0.00 N ATOM 396 CA GLY A 25 -9.781 0.450 0.904 1.00 0.00 C ATOM 397 C GLY A 25 -8.634 -0.304 1.573 1.00 0.00 C ATOM 398 O GLY A 25 -8.064 -1.206 0.993 1.00 0.00 O ATOM 0 H GLY A 25 -8.404 0.744 -0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.155 1.226 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.610 -0.231 0.710 1.00 0.00 H new ATOM 402 N LYS A 26 -8.310 0.087 2.778 1.00 0.00 N ATOM 403 CA LYS A 26 -7.203 -0.599 3.496 1.00 0.00 C ATOM 404 C LYS A 26 -7.647 -1.984 3.953 1.00 0.00 C ATOM 405 O LYS A 26 -7.751 -2.247 5.134 1.00 0.00 O ATOM 406 CB LYS A 26 -6.842 0.232 4.743 1.00 0.00 C ATOM 407 CG LYS A 26 -5.540 -0.314 5.372 1.00 0.00 C ATOM 408 CD LYS A 26 -5.471 0.098 6.857 1.00 0.00 C ATOM 409 CE LYS A 26 -5.559 1.636 6.986 1.00 0.00 C ATOM 410 NZ LYS A 26 -6.974 2.061 7.167 1.00 0.00 N ATOM 0 H LYS A 26 -8.761 0.845 3.290 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.347 -0.697 2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.714 1.279 4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.654 0.189 5.469 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.509 -1.400 5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.674 0.074 4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.286 -0.368 7.410 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.541 -0.259 7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.961 1.971 7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.142 2.107 6.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.021 2.817 7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.349 2.413 6.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.542 1.250 7.485 1.00 0.00 H new ATOM 424 N ASN A 27 -7.899 -2.847 3.009 1.00 0.00 N ATOM 425 CA ASN A 27 -8.337 -4.222 3.362 1.00 0.00 C ATOM 426 C ASN A 27 -7.923 -5.200 2.277 1.00 0.00 C ATOM 427 O ASN A 27 -7.099 -4.888 1.440 1.00 0.00 O ATOM 428 CB ASN A 27 -9.869 -4.218 3.472 1.00 0.00 C ATOM 429 CG ASN A 27 -10.458 -3.496 2.258 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.746 -3.055 1.379 1.00 0.00 O ATOM 431 ND2 ASN A 27 -11.752 -3.355 2.173 1.00 0.00 N ATOM 0 H ASN A 27 -7.820 -2.658 2.010 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.878 -4.525 4.303 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -10.245 -5.240 3.520 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.178 -3.721 4.391 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -12.161 -2.876 1.371 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -12.355 -3.724 2.909 1.00 0.00 H new ATOM 438 N GLY A 28 -8.493 -6.364 2.301 1.00 0.00 N ATOM 439 CA GLY A 28 -8.136 -7.366 1.268 1.00 0.00 C ATOM 440 C GLY A 28 -8.299 -6.761 -0.128 1.00 0.00 C ATOM 441 O GLY A 28 -7.901 -7.351 -1.114 1.00 0.00 O ATOM 0 H GLY A 28 -9.186 -6.665 2.986 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.108 -7.698 1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.772 -8.246 1.368 1.00 0.00 H new ATOM 445 N ARG A 29 -8.892 -5.584 -0.182 1.00 0.00 N ATOM 446 CA ARG A 29 -9.100 -4.911 -1.507 1.00 0.00 C ATOM 447 C ARG A 29 -8.060 -3.830 -1.753 1.00 0.00 C ATOM 448 O ARG A 29 -8.328 -2.845 -2.413 1.00 0.00 O ATOM 449 CB ARG A 29 -10.495 -4.264 -1.509 1.00 0.00 C ATOM 450 CG ARG A 29 -11.529 -5.284 -1.017 1.00 0.00 C ATOM 451 CD ARG A 29 -11.425 -6.560 -1.858 1.00 0.00 C ATOM 452 NE ARG A 29 -11.169 -6.182 -3.288 1.00 0.00 N ATOM 453 CZ ARG A 29 -12.167 -6.139 -4.140 1.00 0.00 C ATOM 454 NH1 ARG A 29 -12.808 -7.240 -4.411 1.00 0.00 N ATOM 455 NH2 ARG A 29 -12.484 -4.996 -4.684 1.00 0.00 N ATOM 0 H ARG A 29 -9.237 -5.067 0.627 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.008 -5.659 -2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.501 -3.384 -0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.750 -3.926 -2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.358 -5.514 0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.533 -4.866 -1.093 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.619 -7.192 -1.485 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.346 -7.138 -1.780 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.223 -5.959 -3.597 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.532 -8.114 -3.964 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.586 -7.228 -5.070 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.959 -4.155 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.256 -4.944 -5.348 1.00 0.00 H new ATOM 469 N VAL A 30 -6.892 -4.030 -1.222 1.00 0.00 N ATOM 470 CA VAL A 30 -5.812 -3.021 -1.417 1.00 0.00 C ATOM 471 C VAL A 30 -5.165 -3.244 -2.783 1.00 0.00 C ATOM 472 O VAL A 30 -5.019 -4.372 -3.215 1.00 0.00 O ATOM 473 CB VAL A 30 -4.757 -3.204 -0.282 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.396 -2.629 -0.711 1.00 0.00 C ATOM 475 CG2 VAL A 30 -5.236 -2.452 0.963 1.00 0.00 C ATOM 0 H VAL A 30 -6.635 -4.843 -0.663 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.216 -2.009 -1.378 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.644 -4.268 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.673 -2.766 0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.047 -3.147 -1.604 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.502 -1.566 -0.927 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.507 -2.572 1.764 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.346 -1.393 0.729 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.197 -2.854 1.284 1.00 0.00 H new ATOM 485 N LEU A 31 -4.785 -2.167 -3.444 1.00 0.00 N ATOM 486 CA LEU A 31 -4.140 -2.317 -4.805 1.00 0.00 C ATOM 487 C LEU A 31 -2.679 -1.899 -4.800 1.00 0.00 C ATOM 488 O LEU A 31 -2.162 -1.426 -3.809 1.00 0.00 O ATOM 489 CB LEU A 31 -4.881 -1.391 -5.795 1.00 0.00 C ATOM 490 CG LEU A 31 -6.341 -1.896 -6.012 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.285 -1.224 -5.000 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.801 -1.524 -7.432 1.00 0.00 C ATOM 0 H LEU A 31 -4.889 -1.208 -3.112 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.200 -3.368 -5.087 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.894 -0.371 -5.411 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.351 -1.366 -6.747 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.366 -2.977 -5.876 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.302 -1.582 -5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.967 -1.470 -3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.255 -0.143 -5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.821 -1.875 -7.588 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.768 -0.441 -7.553 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.141 -1.992 -8.163 1.00 0.00 H new ATOM 504 N LYS A 32 -2.029 -2.106 -5.917 1.00 0.00 N ATOM 505 CA LYS A 32 -0.609 -1.723 -6.003 1.00 0.00 C ATOM 506 C LYS A 32 -0.528 -0.215 -6.084 1.00 0.00 C ATOM 507 O LYS A 32 0.395 0.395 -5.585 1.00 0.00 O ATOM 508 CB LYS A 32 -0.001 -2.327 -7.278 1.00 0.00 C ATOM 509 CG LYS A 32 1.451 -1.858 -7.408 1.00 0.00 C ATOM 510 CD LYS A 32 2.145 -2.654 -8.515 1.00 0.00 C ATOM 511 CE LYS A 32 3.639 -2.329 -8.501 1.00 0.00 C ATOM 512 NZ LYS A 32 4.324 -2.974 -9.656 1.00 0.00 N ATOM 0 H LYS A 32 -2.425 -2.521 -6.760 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.065 -2.087 -5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.043 -3.415 -7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.576 -2.019 -8.152 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.482 -0.793 -7.637 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.975 -1.996 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.991 -3.722 -8.364 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.715 -2.404 -9.485 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.783 -1.249 -8.542 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.084 -2.674 -7.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.338 -2.743 -9.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.202 -4.005 -9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.911 -2.624 -10.544 1.00 0.00 H new ATOM 526 N GLU A 33 -1.515 0.362 -6.727 1.00 0.00 N ATOM 527 CA GLU A 33 -1.539 1.829 -6.863 1.00 0.00 C ATOM 528 C GLU A 33 -1.932 2.440 -5.531 1.00 0.00 C ATOM 529 O GLU A 33 -1.802 3.628 -5.315 1.00 0.00 O ATOM 530 CB GLU A 33 -2.592 2.204 -7.920 1.00 0.00 C ATOM 531 CG GLU A 33 -2.570 3.719 -8.136 1.00 0.00 C ATOM 532 CD GLU A 33 -3.319 4.059 -9.427 1.00 0.00 C ATOM 533 OE1 GLU A 33 -2.664 4.028 -10.458 1.00 0.00 O ATOM 534 OE2 GLU A 33 -4.502 4.328 -9.311 1.00 0.00 O ATOM 0 H GLU A 33 -2.298 -0.129 -7.158 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.558 2.198 -7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.384 1.688 -8.857 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.582 1.885 -7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.034 4.225 -7.289 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.541 4.074 -8.195 1.00 0.00 H new ATOM 541 N ASP A 34 -2.412 1.592 -4.658 1.00 0.00 N ATOM 542 CA ASP A 34 -2.829 2.049 -3.325 1.00 0.00 C ATOM 543 C ASP A 34 -1.610 2.585 -2.572 1.00 0.00 C ATOM 544 O ASP A 34 -1.618 3.688 -2.052 1.00 0.00 O ATOM 545 CB ASP A 34 -3.414 0.804 -2.599 1.00 0.00 C ATOM 546 CG ASP A 34 -4.540 1.202 -1.661 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.280 2.040 -0.815 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.608 0.626 -1.838 1.00 0.00 O ATOM 0 H ASP A 34 -2.529 0.593 -4.826 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.569 2.848 -3.379 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.784 0.090 -3.335 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.626 0.303 -2.036 1.00 0.00 H new ATOM 553 N ILE A 35 -0.574 1.785 -2.540 1.00 0.00 N ATOM 554 CA ILE A 35 0.650 2.205 -1.842 1.00 0.00 C ATOM 555 C ILE A 35 1.411 3.228 -2.680 1.00 0.00 C ATOM 556 O ILE A 35 2.069 4.114 -2.153 1.00 0.00 O ATOM 557 CB ILE A 35 1.527 0.969 -1.624 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.657 -0.181 -1.104 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.615 1.325 -0.581 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.522 -1.274 -0.463 1.00 0.00 C ATOM 0 H ILE A 35 -0.535 0.861 -2.971 1.00 0.00 H new ATOM 0 HA ILE A 35 0.391 2.663 -0.887 1.00 0.00 H new ATOM 0 HB ILE A 35 1.997 0.661 -2.558 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.057 0.199 -0.373 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.078 -0.604 -1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.253 0.458 -0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.220 2.152 -0.954 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.140 1.616 0.356 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.882 -2.079 -0.102 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.218 -1.668 -1.203 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.081 -0.852 0.372 1.00 0.00 H new ATOM 572 N ASP A 36 1.313 3.093 -3.976 1.00 0.00 N ATOM 573 CA ASP A 36 2.020 4.050 -4.854 1.00 0.00 C ATOM 574 C ASP A 36 1.655 5.466 -4.460 1.00 0.00 C ATOM 575 O ASP A 36 2.489 6.347 -4.436 1.00 0.00 O ATOM 576 CB ASP A 36 1.570 3.804 -6.302 1.00 0.00 C ATOM 577 CG ASP A 36 2.470 4.593 -7.259 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.386 5.220 -6.749 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.191 4.525 -8.445 1.00 0.00 O ATOM 0 H ASP A 36 0.778 2.368 -4.454 1.00 0.00 H new ATOM 0 HA ASP A 36 3.097 3.914 -4.760 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.620 2.740 -6.534 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.531 4.109 -6.428 1.00 0.00 H new ATOM 584 N ALA A 37 0.400 5.654 -4.156 1.00 0.00 N ATOM 585 CA ALA A 37 -0.059 6.996 -3.757 1.00 0.00 C ATOM 586 C ALA A 37 0.479 7.350 -2.377 1.00 0.00 C ATOM 587 O ALA A 37 0.779 8.494 -2.099 1.00 0.00 O ATOM 588 CB ALA A 37 -1.593 6.988 -3.702 1.00 0.00 C ATOM 0 H ALA A 37 -0.320 4.932 -4.169 1.00 0.00 H new ATOM 0 HA ALA A 37 0.300 7.730 -4.478 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.952 7.974 -3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.991 6.735 -4.685 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.927 6.249 -2.974 1.00 0.00 H new ATOM 594 N PHE A 38 0.591 6.353 -1.528 1.00 0.00 N ATOM 595 CA PHE A 38 1.110 6.613 -0.159 1.00 0.00 C ATOM 596 C PHE A 38 2.300 7.548 -0.178 1.00 0.00 C ATOM 597 O PHE A 38 2.209 8.687 0.236 1.00 0.00 O ATOM 598 CB PHE A 38 1.582 5.299 0.457 1.00 0.00 C ATOM 599 CG PHE A 38 1.905 5.550 1.915 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.890 5.603 2.834 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.216 5.715 2.337 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.162 5.811 4.165 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.492 5.926 3.673 1.00 0.00 C ATOM 604 CZ PHE A 38 2.462 5.974 4.587 1.00 0.00 C ATOM 0 H PHE A 38 0.347 5.383 -1.727 1.00 0.00 H new ATOM 0 HA PHE A 38 0.301 7.066 0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.809 4.536 0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.461 4.927 -0.069 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.133 5.480 2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.022 5.678 1.619 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.354 5.847 4.881 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.513 6.053 4.001 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.674 6.139 5.633 1.00 0.00 H new ATOM 614 N LEU A 39 3.400 7.050 -0.662 1.00 0.00 N ATOM 615 CA LEU A 39 4.610 7.894 -0.716 1.00 0.00 C ATOM 616 C LEU A 39 4.463 8.997 -1.758 1.00 0.00 C ATOM 617 O LEU A 39 4.639 10.161 -1.461 1.00 0.00 O ATOM 618 CB LEU A 39 5.802 6.996 -1.079 1.00 0.00 C ATOM 619 CG LEU A 39 7.109 7.819 -1.059 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.375 8.347 0.370 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.268 6.913 -1.497 1.00 0.00 C ATOM 0 H LEU A 39 3.509 6.101 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 39 4.764 8.369 0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.873 6.169 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.652 6.560 -2.067 1.00 0.00 H new ATOM 0 HG LEU A 39 7.021 8.667 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.298 8.927 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.546 8.981 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.469 7.506 1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.198 7.482 -1.488 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.351 6.071 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.079 6.543 -2.505 1.00 0.00 H new