USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=4 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 Set 1.1: A 10 TYR OH : rot 30:sc= 0.329 USER MOD Set 1.2: A 14 LYS NZ :NH3+ -152:sc= 0.351 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -164:sc=-0.00638 (180deg=-0.235) USER MOD Single : A 22 GLN : amide:sc= -2.45! K(o=-2.5!,f=-1.2) USER MOD Single : A 24 THR OG1 : rot -129:sc= -0.602 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -9.08! C(o=-9.1!,f=-8.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.672 -6.648 -4.413 1.00 0.00 N ATOM 73 CA VAL A 7 1.951 -5.593 -3.665 1.00 0.00 C ATOM 74 C VAL A 7 2.618 -5.334 -2.325 1.00 0.00 C ATOM 75 O VAL A 7 3.248 -4.318 -2.128 1.00 0.00 O ATOM 76 CB VAL A 7 0.520 -6.093 -3.423 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.306 -4.978 -2.786 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.110 -6.479 -4.765 1.00 0.00 C ATOM 0 HA VAL A 7 1.958 -4.665 -4.237 1.00 0.00 H new ATOM 0 HB VAL A 7 0.542 -6.958 -2.760 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.323 -5.331 -2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.144 -4.689 -1.836 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.330 -4.116 -3.453 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.127 -6.835 -4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.132 -5.608 -5.420 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.480 -7.269 -5.230 1.00 0.00 H new ATOM 88 N ARG A 8 2.479 -6.258 -1.427 1.00 0.00 N ATOM 89 CA ARG A 8 3.104 -6.064 -0.099 1.00 0.00 C ATOM 90 C ARG A 8 4.618 -5.957 -0.222 1.00 0.00 C ATOM 91 O ARG A 8 5.227 -5.065 0.333 1.00 0.00 O ATOM 92 CB ARG A 8 2.768 -7.270 0.780 1.00 0.00 C ATOM 93 CG ARG A 8 3.279 -7.005 2.195 1.00 0.00 C ATOM 94 CD ARG A 8 2.847 -8.157 3.103 1.00 0.00 C ATOM 95 NE ARG A 8 3.155 -7.804 4.516 1.00 0.00 N ATOM 96 CZ ARG A 8 2.746 -8.587 5.473 1.00 0.00 C ATOM 97 NH1 ARG A 8 1.473 -8.624 5.756 1.00 0.00 N ATOM 98 NH2 ARG A 8 3.623 -9.311 6.113 1.00 0.00 N ATOM 0 H ARG A 8 1.966 -7.130 -1.552 1.00 0.00 H new ATOM 0 HA ARG A 8 2.721 -5.142 0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.691 -7.439 0.793 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.228 -8.172 0.375 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.365 -6.914 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.881 -6.061 2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.780 -8.348 2.987 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.367 -9.073 2.822 1.00 0.00 H new ATOM 0 HE ARG A 8 3.681 -6.957 4.733 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.817 -8.046 5.231 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.134 -9.231 6.502 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.610 -9.258 5.861 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.322 -9.930 6.865 1.00 0.00 H new ATOM 112 N LYS A 9 5.203 -6.870 -0.952 1.00 0.00 N ATOM 113 CA LYS A 9 6.673 -6.834 -1.121 1.00 0.00 C ATOM 114 C LYS A 9 7.127 -5.477 -1.624 1.00 0.00 C ATOM 115 O LYS A 9 8.151 -4.976 -1.216 1.00 0.00 O ATOM 116 CB LYS A 9 7.064 -7.910 -2.146 1.00 0.00 C ATOM 117 CG LYS A 9 6.799 -9.319 -1.544 1.00 0.00 C ATOM 118 CD LYS A 9 6.429 -10.295 -2.667 1.00 0.00 C ATOM 119 CE LYS A 9 6.268 -11.701 -2.082 1.00 0.00 C ATOM 120 NZ LYS A 9 7.593 -12.254 -1.679 1.00 0.00 N ATOM 0 H LYS A 9 4.725 -7.632 -1.433 1.00 0.00 H new ATOM 0 HA LYS A 9 7.151 -7.019 -0.159 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.489 -7.780 -3.063 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.116 -7.809 -2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.685 -9.673 -1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.993 -9.268 -0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.503 -9.980 -3.148 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.203 -10.294 -3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.603 -11.668 -1.219 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.802 -12.356 -2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.513 -13.282 -1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.292 -12.057 -2.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.899 -11.810 -0.790 1.00 0.00 H new ATOM 134 N TYR A 10 6.368 -4.901 -2.509 1.00 0.00 N ATOM 135 CA TYR A 10 6.759 -3.584 -3.030 1.00 0.00 C ATOM 136 C TYR A 10 6.856 -2.588 -1.871 1.00 0.00 C ATOM 137 O TYR A 10 7.788 -1.818 -1.777 1.00 0.00 O ATOM 138 CB TYR A 10 5.678 -3.146 -4.043 1.00 0.00 C ATOM 139 CG TYR A 10 5.650 -1.628 -4.161 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.877 -0.891 -3.298 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.402 -0.986 -5.108 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.855 0.478 -3.376 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.384 0.390 -5.197 1.00 0.00 C ATOM 144 CZ TYR A 10 5.607 1.136 -4.329 1.00 0.00 C ATOM 145 OH TYR A 10 5.588 2.514 -4.411 1.00 0.00 O ATOM 0 H TYR A 10 5.503 -5.288 -2.886 1.00 0.00 H new ATOM 0 HA TYR A 10 7.731 -3.625 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.882 -3.590 -5.017 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.702 -3.511 -3.724 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.281 -1.394 -2.551 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.013 -1.560 -5.789 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.246 1.045 -2.688 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.979 0.888 -5.948 1.00 0.00 H new ATOM 0 HH TYR A 10 5.424 2.892 -3.522 1.00 0.00 H new ATOM 155 N ALA A 11 5.884 -2.632 -1.022 1.00 0.00 N ATOM 156 CA ALA A 11 5.877 -1.717 0.133 1.00 0.00 C ATOM 157 C ALA A 11 7.189 -1.794 0.889 1.00 0.00 C ATOM 158 O ALA A 11 7.753 -0.792 1.279 1.00 0.00 O ATOM 159 CB ALA A 11 4.737 -2.151 1.070 1.00 0.00 C ATOM 0 H ALA A 11 5.088 -3.267 -1.079 1.00 0.00 H new ATOM 0 HA ALA A 11 5.739 -0.693 -0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.707 -1.490 1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.787 -2.095 0.538 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.908 -3.176 1.401 1.00 0.00 H new ATOM 165 N ARG A 12 7.645 -2.988 1.081 1.00 0.00 N ATOM 166 CA ARG A 12 8.915 -3.176 1.805 1.00 0.00 C ATOM 167 C ARG A 12 10.046 -2.416 1.124 1.00 0.00 C ATOM 168 O ARG A 12 10.845 -1.772 1.775 1.00 0.00 O ATOM 169 CB ARG A 12 9.256 -4.676 1.803 1.00 0.00 C ATOM 170 CG ARG A 12 8.138 -5.465 2.519 1.00 0.00 C ATOM 171 CD ARG A 12 8.318 -5.361 4.042 1.00 0.00 C ATOM 172 NE ARG A 12 7.430 -6.360 4.703 1.00 0.00 N ATOM 173 CZ ARG A 12 7.284 -6.326 6.000 1.00 0.00 C ATOM 174 NH1 ARG A 12 6.604 -5.346 6.530 1.00 0.00 N ATOM 175 NH2 ARG A 12 7.819 -7.271 6.722 1.00 0.00 N ATOM 0 H ARG A 12 7.191 -3.845 0.766 1.00 0.00 H new ATOM 0 HA ARG A 12 8.804 -2.799 2.822 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.367 -5.032 0.779 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.210 -4.843 2.304 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.163 -5.073 2.232 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.164 -6.510 2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.358 -5.544 4.312 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.073 -4.355 4.383 1.00 0.00 H new ATOM 0 HE ARG A 12 6.942 -7.063 4.148 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.198 -4.625 5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.478 -5.301 7.541 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.342 -8.022 6.272 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.714 -7.259 7.737 1.00 0.00 H new ATOM 189 N GLU A 13 10.090 -2.500 -0.179 1.00 0.00 N ATOM 190 CA GLU A 13 11.164 -1.785 -0.921 1.00 0.00 C ATOM 191 C GLU A 13 11.115 -0.286 -0.652 1.00 0.00 C ATOM 192 O GLU A 13 12.102 0.310 -0.266 1.00 0.00 O ATOM 193 CB GLU A 13 10.962 -2.020 -2.425 1.00 0.00 C ATOM 194 CG GLU A 13 11.262 -3.483 -2.748 1.00 0.00 C ATOM 195 CD GLU A 13 11.295 -3.675 -4.268 1.00 0.00 C ATOM 196 OE1 GLU A 13 11.597 -2.694 -4.932 1.00 0.00 O ATOM 197 OE2 GLU A 13 11.013 -4.788 -4.677 1.00 0.00 O ATOM 0 H GLU A 13 9.435 -3.028 -0.755 1.00 0.00 H new ATOM 0 HA GLU A 13 12.129 -2.167 -0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.939 -1.774 -2.710 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.618 -1.366 -2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.218 -3.774 -2.313 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.502 -4.127 -2.306 1.00 0.00 H new ATOM 204 N LYS A 14 9.969 0.302 -0.866 1.00 0.00 N ATOM 205 CA LYS A 14 9.846 1.765 -0.625 1.00 0.00 C ATOM 206 C LYS A 14 9.704 2.067 0.865 1.00 0.00 C ATOM 207 O LYS A 14 9.850 3.197 1.286 1.00 0.00 O ATOM 208 CB LYS A 14 8.591 2.277 -1.362 1.00 0.00 C ATOM 209 CG LYS A 14 8.810 2.180 -2.894 1.00 0.00 C ATOM 210 CD LYS A 14 9.538 3.451 -3.409 1.00 0.00 C ATOM 211 CE LYS A 14 8.513 4.566 -3.688 1.00 0.00 C ATOM 212 NZ LYS A 14 7.937 4.416 -5.056 1.00 0.00 N ATOM 0 H LYS A 14 9.122 -0.163 -1.194 1.00 0.00 H new ATOM 0 HA LYS A 14 10.745 2.260 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.721 1.688 -1.071 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.387 3.309 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.398 1.293 -3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.851 2.070 -3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.264 3.789 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.093 3.219 -4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.716 4.529 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.992 5.540 -3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.648 5.348 -5.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.652 4.007 -5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.109 3.788 -5.017 1.00 0.00 H new ATOM 226 N GLY A 15 9.419 1.051 1.634 1.00 0.00 N ATOM 227 CA GLY A 15 9.266 1.267 3.105 1.00 0.00 C ATOM 228 C GLY A 15 7.941 1.971 3.419 1.00 0.00 C ATOM 229 O GLY A 15 7.914 3.152 3.706 1.00 0.00 O ATOM 0 H GLY A 15 9.286 0.091 1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.305 0.309 3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.098 1.865 3.477 1.00 0.00 H new ATOM 233 N VAL A 16 6.863 1.224 3.356 1.00 0.00 N ATOM 234 CA VAL A 16 5.521 1.816 3.645 1.00 0.00 C ATOM 235 C VAL A 16 4.630 0.780 4.328 1.00 0.00 C ATOM 236 O VAL A 16 4.454 -0.314 3.833 1.00 0.00 O ATOM 237 CB VAL A 16 4.877 2.228 2.301 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.408 2.616 2.523 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.625 3.437 1.731 1.00 0.00 C ATOM 0 H VAL A 16 6.857 0.232 3.117 1.00 0.00 H new ATOM 0 HA VAL A 16 5.630 2.679 4.302 1.00 0.00 H new ATOM 0 HB VAL A 16 4.933 1.389 1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.960 2.905 1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.865 1.766 2.936 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.354 3.453 3.219 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.174 3.730 0.783 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.564 4.267 2.434 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.671 3.175 1.569 1.00 0.00 H new ATOM 249 N ASP A 17 4.088 1.141 5.457 1.00 0.00 N ATOM 250 CA ASP A 17 3.210 0.186 6.176 1.00 0.00 C ATOM 251 C ASP A 17 1.854 0.070 5.482 1.00 0.00 C ATOM 252 O ASP A 17 1.038 0.969 5.549 1.00 0.00 O ATOM 253 CB ASP A 17 3.003 0.707 7.606 1.00 0.00 C ATOM 254 CG ASP A 17 2.474 -0.427 8.487 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.644 -1.164 7.982 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.932 -0.493 9.617 1.00 0.00 O ATOM 0 H ASP A 17 4.215 2.047 5.907 1.00 0.00 H new ATOM 0 HA ASP A 17 3.677 -0.799 6.185 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.943 1.086 8.007 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.299 1.539 7.604 1.00 0.00 H new ATOM 261 N ILE A 18 1.642 -1.043 4.826 1.00 0.00 N ATOM 262 CA ILE A 18 0.350 -1.252 4.115 1.00 0.00 C ATOM 263 C ILE A 18 -0.833 -0.828 4.989 1.00 0.00 C ATOM 264 O ILE A 18 -1.787 -0.241 4.519 1.00 0.00 O ATOM 265 CB ILE A 18 0.251 -2.763 3.763 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.675 -2.961 2.558 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.318 -3.571 4.968 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.596 -4.418 2.075 1.00 0.00 C ATOM 0 H ILE A 18 2.308 -1.813 4.754 1.00 0.00 H new ATOM 0 HA ILE A 18 0.316 -0.643 3.212 1.00 0.00 H new ATOM 0 HB ILE A 18 1.253 -3.122 3.527 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.701 -2.714 2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.388 -2.285 1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.380 -4.626 4.702 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.340 -3.452 5.829 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.313 -3.201 5.217 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.256 -4.554 1.218 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.429 -4.650 1.784 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.904 -5.085 2.880 1.00 0.00 H new ATOM 280 N ARG A 19 -0.729 -1.144 6.234 1.00 0.00 N ATOM 281 CA ARG A 19 -1.810 -0.792 7.190 1.00 0.00 C ATOM 282 C ARG A 19 -2.229 0.685 7.084 1.00 0.00 C ATOM 283 O ARG A 19 -3.391 0.989 6.901 1.00 0.00 O ATOM 284 CB ARG A 19 -1.272 -1.047 8.607 1.00 0.00 C ATOM 285 CG ARG A 19 -2.427 -0.981 9.620 1.00 0.00 C ATOM 286 CD ARG A 19 -3.394 -2.167 9.409 1.00 0.00 C ATOM 287 NE ARG A 19 -4.000 -2.522 10.722 1.00 0.00 N ATOM 288 CZ ARG A 19 -4.942 -1.768 11.216 1.00 0.00 C ATOM 289 NH1 ARG A 19 -6.176 -1.981 10.851 1.00 0.00 N ATOM 290 NH2 ARG A 19 -4.619 -0.829 12.062 1.00 0.00 N ATOM 0 H ARG A 19 0.065 -1.637 6.643 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.687 -1.398 6.962 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.790 -2.024 8.653 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.513 -0.305 8.857 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.031 -1.002 10.635 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.965 -0.040 9.507 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.171 -1.899 8.693 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.860 -3.022 8.995 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.681 -3.347 11.230 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.391 -2.727 10.190 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.926 -1.401 11.227 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.643 -0.695 12.327 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.342 -0.229 12.459 1.00 0.00 H new ATOM 304 N LEU A 20 -1.274 1.568 7.201 1.00 0.00 N ATOM 305 CA LEU A 20 -1.590 3.024 7.114 1.00 0.00 C ATOM 306 C LEU A 20 -2.144 3.437 5.756 1.00 0.00 C ATOM 307 O LEU A 20 -2.909 4.378 5.661 1.00 0.00 O ATOM 308 CB LEU A 20 -0.295 3.809 7.337 1.00 0.00 C ATOM 309 CG LEU A 20 0.323 3.425 8.681 1.00 0.00 C ATOM 310 CD1 LEU A 20 1.684 4.114 8.797 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.593 3.885 9.834 1.00 0.00 C ATOM 0 H LEU A 20 -0.290 1.345 7.353 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.350 3.234 7.867 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.409 3.602 6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.500 4.879 7.314 1.00 0.00 H new ATOM 0 HG LEU A 20 0.440 2.343 8.742 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.144 3.853 9.750 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.329 3.786 7.982 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.551 5.194 8.742 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.145 3.607 10.788 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.715 4.967 9.792 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.567 3.406 9.738 1.00 0.00 H new ATOM 323 N VAL A 21 -1.759 2.745 4.730 1.00 0.00 N ATOM 324 CA VAL A 21 -2.268 3.115 3.386 1.00 0.00 C ATOM 325 C VAL A 21 -3.787 3.126 3.336 1.00 0.00 C ATOM 326 O VAL A 21 -4.446 2.272 3.895 1.00 0.00 O ATOM 327 CB VAL A 21 -1.731 2.113 2.355 1.00 0.00 C ATOM 328 CG1 VAL A 21 -2.002 2.655 0.946 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.215 1.961 2.542 1.00 0.00 C ATOM 0 H VAL A 21 -1.122 1.949 4.759 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.923 4.124 3.160 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.221 1.149 2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.624 1.950 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.075 2.786 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.500 3.615 0.822 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.172 1.250 1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.268 2.928 2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.007 1.597 3.548 1.00 0.00 H new ATOM 339 N GLN A 22 -4.314 4.122 2.655 1.00 0.00 N ATOM 340 CA GLN A 22 -5.789 4.259 2.523 1.00 0.00 C ATOM 341 C GLN A 22 -6.157 4.639 1.097 1.00 0.00 C ATOM 342 O GLN A 22 -6.979 5.505 0.869 1.00 0.00 O ATOM 343 CB GLN A 22 -6.227 5.385 3.467 1.00 0.00 C ATOM 344 CG GLN A 22 -6.237 4.857 4.905 1.00 0.00 C ATOM 345 CD GLN A 22 -7.513 4.043 5.140 1.00 0.00 C ATOM 346 OE1 GLN A 22 -7.797 3.615 6.243 1.00 0.00 O ATOM 347 NE2 GLN A 22 -8.307 3.803 4.132 1.00 0.00 N ATOM 0 H GLN A 22 -3.773 4.847 2.184 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.279 3.317 2.769 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.547 6.233 3.382 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.219 5.743 3.191 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.359 4.236 5.082 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.188 5.687 5.609 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.075 4.159 3.204 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.159 3.260 4.272 1.00 0.00 H new ATOM 356 N GLY A 23 -5.542 3.983 0.164 1.00 0.00 N ATOM 357 CA GLY A 23 -5.841 4.292 -1.265 1.00 0.00 C ATOM 358 C GLY A 23 -7.319 4.042 -1.559 1.00 0.00 C ATOM 359 O GLY A 23 -8.173 4.792 -1.131 1.00 0.00 O ATOM 0 H GLY A 23 -4.849 3.251 0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.590 5.331 -1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.223 3.673 -1.916 1.00 0.00 H new ATOM 363 N THR A 24 -7.592 2.990 -2.281 1.00 0.00 N ATOM 364 CA THR A 24 -8.997 2.681 -2.607 1.00 0.00 C ATOM 365 C THR A 24 -9.671 2.024 -1.412 1.00 0.00 C ATOM 366 O THR A 24 -10.799 2.332 -1.078 1.00 0.00 O ATOM 367 CB THR A 24 -8.993 1.707 -3.788 1.00 0.00 C ATOM 368 OG1 THR A 24 -7.821 0.934 -3.627 1.00 0.00 O ATOM 369 CG2 THR A 24 -8.781 2.459 -5.109 1.00 0.00 C ATOM 0 H THR A 24 -6.901 2.339 -2.654 1.00 0.00 H new ATOM 0 HA THR A 24 -9.540 3.592 -2.857 1.00 0.00 H new ATOM 0 HB THR A 24 -9.927 1.146 -3.812 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.312 0.933 -4.465 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.781 1.749 -5.936 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.586 3.181 -5.250 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.825 2.982 -5.080 1.00 0.00 H new ATOM 377 N GLY A 25 -8.962 1.129 -0.793 1.00 0.00 N ATOM 378 CA GLY A 25 -9.522 0.429 0.382 1.00 0.00 C ATOM 379 C GLY A 25 -8.407 -0.300 1.126 1.00 0.00 C ATOM 380 O GLY A 25 -7.699 -1.102 0.552 1.00 0.00 O ATOM 0 H GLY A 25 -8.015 0.853 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.008 1.144 1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.285 -0.281 0.065 1.00 0.00 H new ATOM 384 N LYS A 26 -8.265 -0.008 2.385 1.00 0.00 N ATOM 385 CA LYS A 26 -7.201 -0.681 3.162 1.00 0.00 C ATOM 386 C LYS A 26 -7.430 -2.190 3.195 1.00 0.00 C ATOM 387 O LYS A 26 -8.072 -2.741 2.325 1.00 0.00 O ATOM 388 CB LYS A 26 -7.214 -0.123 4.603 1.00 0.00 C ATOM 389 CG LYS A 26 -8.494 -0.577 5.322 1.00 0.00 C ATOM 390 CD LYS A 26 -8.748 0.326 6.543 1.00 0.00 C ATOM 391 CE LYS A 26 -7.481 0.393 7.406 1.00 0.00 C ATOM 392 NZ LYS A 26 -7.807 0.885 8.777 1.00 0.00 N ATOM 0 H LYS A 26 -8.835 0.661 2.903 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.237 -0.491 2.691 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.336 -0.473 5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.163 0.966 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.343 -0.530 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.397 -1.615 5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.030 1.327 6.216 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.580 -0.064 7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.023 -0.594 7.467 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.751 1.055 6.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.938 0.924 9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.223 1.836 8.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.487 0.238 9.225 1.00 0.00 H new ATOM 406 N ASN A 27 -6.880 -2.825 4.181 1.00 0.00 N ATOM 407 CA ASN A 27 -7.046 -4.303 4.301 1.00 0.00 C ATOM 408 C ASN A 27 -6.875 -5.000 2.949 1.00 0.00 C ATOM 409 O ASN A 27 -6.210 -4.502 2.063 1.00 0.00 O ATOM 410 CB ASN A 27 -8.454 -4.619 4.889 1.00 0.00 C ATOM 411 CG ASN A 27 -9.530 -4.595 3.793 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.997 -3.554 3.386 1.00 0.00 O ATOM 413 ND2 ASN A 27 -9.945 -5.729 3.298 1.00 0.00 N ATOM 0 H ASN A 27 -6.320 -2.390 4.914 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.271 -4.681 4.968 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.440 -5.598 5.368 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.701 -3.890 5.661 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.660 -5.737 2.571 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.554 -6.608 3.638 1.00 0.00 H new ATOM 420 N GLY A 28 -7.485 -6.137 2.828 1.00 0.00 N ATOM 421 CA GLY A 28 -7.388 -6.906 1.552 1.00 0.00 C ATOM 422 C GLY A 28 -7.778 -6.049 0.346 1.00 0.00 C ATOM 423 O GLY A 28 -7.415 -6.356 -0.772 1.00 0.00 O ATOM 0 H GLY A 28 -8.050 -6.574 3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.370 -7.273 1.424 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.037 -7.780 1.603 1.00 0.00 H new ATOM 427 N ARG A 29 -8.510 -4.995 0.586 1.00 0.00 N ATOM 428 CA ARG A 29 -8.920 -4.124 -0.558 1.00 0.00 C ATOM 429 C ARG A 29 -7.786 -3.218 -0.996 1.00 0.00 C ATOM 430 O ARG A 29 -8.008 -2.153 -1.537 1.00 0.00 O ATOM 431 CB ARG A 29 -10.108 -3.252 -0.118 1.00 0.00 C ATOM 432 CG ARG A 29 -11.269 -4.151 0.336 1.00 0.00 C ATOM 433 CD ARG A 29 -11.688 -5.091 -0.808 1.00 0.00 C ATOM 434 NE ARG A 29 -13.115 -5.477 -0.616 1.00 0.00 N ATOM 435 CZ ARG A 29 -13.718 -6.171 -1.538 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.450 -5.925 -2.790 1.00 0.00 N ATOM 437 NH2 ARG A 29 -14.574 -7.089 -1.178 1.00 0.00 N ATOM 0 H ARG A 29 -8.838 -4.701 1.506 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.195 -4.764 -1.396 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.806 -2.593 0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.429 -2.615 -0.942 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.968 -4.735 1.206 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.116 -3.537 0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.557 -4.596 -1.770 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.055 -5.978 -0.818 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.614 -5.200 0.229 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.777 -5.198 -3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.913 -6.459 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.761 -7.252 -0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.056 -7.643 -1.886 1.00 0.00 H new ATOM 451 N VAL A 30 -6.589 -3.661 -0.763 1.00 0.00 N ATOM 452 CA VAL A 30 -5.399 -2.845 -1.157 1.00 0.00 C ATOM 453 C VAL A 30 -4.914 -3.227 -2.558 1.00 0.00 C ATOM 454 O VAL A 30 -4.708 -4.385 -2.860 1.00 0.00 O ATOM 455 CB VAL A 30 -4.278 -3.107 -0.105 1.00 0.00 C ATOM 456 CG1 VAL A 30 -2.885 -2.819 -0.700 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.516 -2.180 1.087 1.00 0.00 C ATOM 0 H VAL A 30 -6.375 -4.553 -0.317 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.663 -1.788 -1.182 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.309 -4.153 0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.121 -3.009 0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.716 -3.467 -1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.832 -1.777 -1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.743 -2.346 1.837 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.482 -1.143 0.754 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.494 -2.390 1.521 1.00 0.00 H new ATOM 467 N LEU A 31 -4.744 -2.223 -3.386 1.00 0.00 N ATOM 468 CA LEU A 31 -4.270 -2.468 -4.785 1.00 0.00 C ATOM 469 C LEU A 31 -2.799 -2.103 -4.919 1.00 0.00 C ATOM 470 O LEU A 31 -2.162 -1.717 -3.961 1.00 0.00 O ATOM 471 CB LEU A 31 -5.077 -1.552 -5.735 1.00 0.00 C ATOM 472 CG LEU A 31 -6.434 -2.183 -6.036 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.297 -2.195 -4.764 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.125 -1.348 -7.115 1.00 0.00 C ATOM 0 H LEU A 31 -4.913 -1.245 -3.153 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.406 -3.521 -5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.215 -0.572 -5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.524 -1.397 -6.662 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.300 -3.209 -6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.264 -2.646 -4.985 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.795 -2.774 -3.989 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.445 -1.173 -4.415 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.098 -1.783 -7.345 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.260 -0.328 -6.755 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.511 -1.337 -8.015 1.00 0.00 H new ATOM 486 N LYS A 32 -2.284 -2.229 -6.113 1.00 0.00 N ATOM 487 CA LYS A 32 -0.862 -1.889 -6.320 1.00 0.00 C ATOM 488 C LYS A 32 -0.706 -0.379 -6.342 1.00 0.00 C ATOM 489 O LYS A 32 0.275 0.159 -5.858 1.00 0.00 O ATOM 490 CB LYS A 32 -0.405 -2.460 -7.670 1.00 0.00 C ATOM 491 CG LYS A 32 1.072 -2.113 -7.878 1.00 0.00 C ATOM 492 CD LYS A 32 1.623 -2.930 -9.045 1.00 0.00 C ATOM 493 CE LYS A 32 3.079 -2.526 -9.299 1.00 0.00 C ATOM 494 NZ LYS A 32 3.727 -3.481 -10.244 1.00 0.00 N ATOM 0 H LYS A 32 -2.786 -2.550 -6.941 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.260 -2.309 -5.514 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.545 -3.541 -7.690 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.007 -2.046 -8.478 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.182 -1.048 -8.081 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.638 -2.325 -6.971 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.562 -3.995 -8.820 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.024 -2.759 -9.939 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.117 -1.517 -9.709 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.628 -2.508 -8.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.713 -3.194 -10.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.708 -4.438 -9.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.213 -3.478 -11.148 1.00 0.00 H new ATOM 508 N GLU A 33 -1.688 0.286 -6.903 1.00 0.00 N ATOM 509 CA GLU A 33 -1.618 1.764 -6.967 1.00 0.00 C ATOM 510 C GLU A 33 -2.001 2.344 -5.621 1.00 0.00 C ATOM 511 O GLU A 33 -1.963 3.541 -5.415 1.00 0.00 O ATOM 512 CB GLU A 33 -2.617 2.255 -8.028 1.00 0.00 C ATOM 513 CG GLU A 33 -2.211 1.695 -9.391 1.00 0.00 C ATOM 514 CD GLU A 33 -3.222 2.147 -10.448 1.00 0.00 C ATOM 515 OE1 GLU A 33 -3.884 3.135 -10.175 1.00 0.00 O ATOM 516 OE2 GLU A 33 -3.275 1.478 -11.466 1.00 0.00 O ATOM 0 H GLU A 33 -2.523 -0.133 -7.313 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.607 2.079 -7.224 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.626 1.931 -7.773 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.630 3.345 -8.057 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.212 2.041 -9.656 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.171 0.606 -9.352 1.00 0.00 H new ATOM 523 N ASP A 34 -2.358 1.467 -4.722 1.00 0.00 N ATOM 524 CA ASP A 34 -2.750 1.905 -3.378 1.00 0.00 C ATOM 525 C ASP A 34 -1.531 2.451 -2.637 1.00 0.00 C ATOM 526 O ASP A 34 -1.525 3.576 -2.176 1.00 0.00 O ATOM 527 CB ASP A 34 -3.297 0.655 -2.639 1.00 0.00 C ATOM 528 CG ASP A 34 -4.404 1.049 -1.665 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.120 1.895 -0.838 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.469 0.472 -1.802 1.00 0.00 O ATOM 0 H ASP A 34 -2.391 0.459 -4.875 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.502 2.693 -3.426 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.681 -0.063 -3.363 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.488 0.162 -2.099 1.00 0.00 H new ATOM 535 N ILE A 35 -0.517 1.632 -2.548 1.00 0.00 N ATOM 536 CA ILE A 35 0.706 2.062 -1.855 1.00 0.00 C ATOM 537 C ILE A 35 1.463 3.082 -2.694 1.00 0.00 C ATOM 538 O ILE A 35 2.008 4.043 -2.176 1.00 0.00 O ATOM 539 CB ILE A 35 1.587 0.834 -1.635 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.722 -0.315 -1.117 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.664 1.192 -0.584 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.600 -1.419 -0.519 1.00 0.00 C ATOM 0 H ILE A 35 -0.494 0.686 -2.929 1.00 0.00 H new ATOM 0 HA ILE A 35 0.444 2.524 -0.903 1.00 0.00 H new ATOM 0 HB ILE A 35 2.063 0.531 -2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.029 0.056 -0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.121 -0.721 -1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.305 0.328 -0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.266 2.024 -0.949 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.180 1.477 0.350 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.968 -2.229 -0.155 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.275 -1.801 -1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.182 -1.013 0.308 1.00 0.00 H new ATOM 554 N ASP A 36 1.490 2.865 -3.982 1.00 0.00 N ATOM 555 CA ASP A 36 2.208 3.822 -4.856 1.00 0.00 C ATOM 556 C ASP A 36 1.802 5.247 -4.504 1.00 0.00 C ATOM 557 O ASP A 36 2.616 6.149 -4.483 1.00 0.00 O ATOM 558 CB ASP A 36 1.815 3.534 -6.313 1.00 0.00 C ATOM 559 CG ASP A 36 2.839 4.179 -7.252 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.629 4.957 -6.742 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.774 3.856 -8.425 1.00 0.00 O ATOM 0 H ASP A 36 1.051 2.076 -4.457 1.00 0.00 H new ATOM 0 HA ASP A 36 3.284 3.713 -4.720 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.774 2.458 -6.485 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.819 3.927 -6.517 1.00 0.00 H new ATOM 566 N ALA A 37 0.538 5.416 -4.237 1.00 0.00 N ATOM 567 CA ALA A 37 0.036 6.760 -3.881 1.00 0.00 C ATOM 568 C ALA A 37 0.493 7.149 -2.480 1.00 0.00 C ATOM 569 O ALA A 37 0.746 8.305 -2.211 1.00 0.00 O ATOM 570 CB ALA A 37 -1.497 6.725 -3.907 1.00 0.00 C ATOM 0 H ALA A 37 -0.166 4.678 -4.251 1.00 0.00 H new ATOM 0 HA ALA A 37 0.424 7.489 -4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.888 7.709 -3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.838 6.452 -4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.856 5.990 -3.187 1.00 0.00 H new ATOM 576 N PHE A 38 0.583 6.166 -1.602 1.00 0.00 N ATOM 577 CA PHE A 38 1.024 6.461 -0.204 1.00 0.00 C ATOM 578 C PHE A 38 2.153 7.456 -0.191 1.00 0.00 C ATOM 579 O PHE A 38 2.012 8.568 0.275 1.00 0.00 O ATOM 580 CB PHE A 38 1.553 5.181 0.426 1.00 0.00 C ATOM 581 CG PHE A 38 1.892 5.460 1.879 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.896 5.482 2.819 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.205 5.654 2.277 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.190 5.686 4.149 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.504 5.860 3.607 1.00 0.00 C ATOM 586 CZ PHE A 38 2.495 5.877 4.544 1.00 0.00 C ATOM 0 H PHE A 38 0.372 5.187 -1.796 1.00 0.00 H new ATOM 0 HA PHE A 38 0.170 6.863 0.341 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.807 4.389 0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.437 4.834 -0.109 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.130 5.338 2.514 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.997 5.644 1.543 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.397 5.696 4.882 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.529 6.008 3.914 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.727 6.040 5.586 1.00 0.00 H new ATOM 596 N LEU A 39 3.268 7.031 -0.712 1.00 0.00 N ATOM 597 CA LEU A 39 4.440 7.930 -0.748 1.00 0.00 C ATOM 598 C LEU A 39 4.274 8.992 -1.832 1.00 0.00 C ATOM 599 O LEU A 39 4.248 10.174 -1.549 1.00 0.00 O ATOM 600 CB LEU A 39 5.689 7.084 -1.061 1.00 0.00 C ATOM 601 CG LEU A 39 6.966 7.894 -0.724 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.257 7.826 0.787 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.159 7.294 -1.480 1.00 0.00 C ATOM 0 H LEU A 39 3.413 6.104 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 39 4.539 8.431 0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.669 6.161 -0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.694 6.800 -2.113 1.00 0.00 H new ATOM 0 HG LEU A 39 6.812 8.932 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.157 8.399 1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.415 8.243 1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.406 6.787 1.083 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.060 7.861 -1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.295 6.255 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.970 7.339 -2.553 1.00 0.00 H new