USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 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 180:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ -112:sc= -1.43 (180deg=-3.85!) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc=-0.00661 (180deg=-0.26) USER MOD Single : A 22 GLN : amide:sc= -1.43! K(o=-1.4!,f=-0.0014) USER MOD Single : A 24 THR OG1 : rot -110:sc= -0.837 USER MOD Single : A 26 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.441) USER MOD Single : A 27 ASN : amide:sc= -5.43! C(o=-5.4!,f=-16!) USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= -0.589 (180deg=-1.34) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 1.967 -7.379 -3.919 1.00 0.00 N ATOM 73 CA VAL A 7 1.580 -5.993 -3.525 1.00 0.00 C ATOM 74 C VAL A 7 2.275 -5.587 -2.232 1.00 0.00 C ATOM 75 O VAL A 7 2.832 -4.515 -2.135 1.00 0.00 O ATOM 76 CB VAL A 7 0.062 -5.969 -3.297 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.413 -4.518 -3.205 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.632 -6.652 -4.476 1.00 0.00 C ATOM 0 HA VAL A 7 1.873 -5.299 -4.312 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.180 -6.493 -2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.491 -4.498 -3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.088 -4.023 -2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.176 -3.998 -4.133 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.711 -6.639 -4.321 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.391 -6.121 -5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.289 -7.684 -4.552 1.00 0.00 H new ATOM 88 N ARG A 8 2.228 -6.446 -1.253 1.00 0.00 N ATOM 89 CA ARG A 8 2.885 -6.110 0.032 1.00 0.00 C ATOM 90 C ARG A 8 4.392 -5.997 -0.146 1.00 0.00 C ATOM 91 O ARG A 8 5.016 -5.098 0.383 1.00 0.00 O ATOM 92 CB ARG A 8 2.595 -7.228 1.041 1.00 0.00 C ATOM 93 CG ARG A 8 2.997 -6.749 2.439 1.00 0.00 C ATOM 94 CD ARG A 8 2.967 -7.934 3.405 1.00 0.00 C ATOM 95 NE ARG A 8 4.055 -8.881 3.037 1.00 0.00 N ATOM 96 CZ ARG A 8 4.123 -10.039 3.626 1.00 0.00 C ATOM 97 NH1 ARG A 8 4.680 -10.118 4.805 1.00 0.00 N ATOM 98 NH2 ARG A 8 3.639 -11.081 3.015 1.00 0.00 N ATOM 0 H ARG A 8 1.768 -7.356 -1.289 1.00 0.00 H new ATOM 0 HA ARG A 8 2.497 -5.155 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.537 -7.489 1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.150 -8.128 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.995 -6.311 2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.315 -5.970 2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.098 -7.588 4.430 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.000 -8.434 3.359 1.00 0.00 H new ATOM 0 HE ARG A 8 4.742 -8.624 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.053 -9.279 5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.741 -11.018 5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.217 -10.980 2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.682 -11.998 3.459 1.00 0.00 H new ATOM 112 N LYS A 9 4.953 -6.914 -0.889 1.00 0.00 N ATOM 113 CA LYS A 9 6.416 -6.870 -1.107 1.00 0.00 C ATOM 114 C LYS A 9 6.838 -5.507 -1.629 1.00 0.00 C ATOM 115 O LYS A 9 7.892 -5.011 -1.284 1.00 0.00 O ATOM 116 CB LYS A 9 6.783 -7.960 -2.134 1.00 0.00 C ATOM 117 CG LYS A 9 6.792 -9.354 -1.428 1.00 0.00 C ATOM 118 CD LYS A 9 6.306 -10.431 -2.405 1.00 0.00 C ATOM 119 CE LYS A 9 6.308 -11.791 -1.699 1.00 0.00 C ATOM 120 NZ LYS A 9 7.703 -12.223 -1.397 1.00 0.00 N ATOM 0 H LYS A 9 4.462 -7.682 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 9 6.933 -7.046 -0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.065 -7.960 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.762 -7.753 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.798 -9.591 -1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.149 -9.331 -0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.303 -10.193 -2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.953 -10.462 -3.282 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.733 -11.728 -0.775 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.819 -12.535 -2.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.709 -13.235 -1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.305 -12.061 -2.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.070 -11.675 -0.593 1.00 0.00 H new ATOM 134 N TYR A 10 6.020 -4.922 -2.452 1.00 0.00 N ATOM 135 CA TYR A 10 6.378 -3.599 -2.983 1.00 0.00 C ATOM 136 C TYR A 10 6.498 -2.618 -1.822 1.00 0.00 C ATOM 137 O TYR A 10 7.464 -1.897 -1.701 1.00 0.00 O ATOM 138 CB TYR A 10 5.260 -3.158 -3.948 1.00 0.00 C ATOM 139 CG TYR A 10 5.314 -1.652 -4.160 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.656 -0.813 -3.298 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.001 -1.120 -5.224 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.673 0.541 -3.491 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.022 0.244 -5.426 1.00 0.00 C ATOM 144 CZ TYR A 10 5.356 1.086 -4.561 1.00 0.00 C ATOM 145 OH TYR A 10 5.376 2.451 -4.759 1.00 0.00 O ATOM 0 H TYR A 10 5.130 -5.303 -2.773 1.00 0.00 H new ATOM 0 HA TYR A 10 7.329 -3.630 -3.514 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.370 -3.671 -4.903 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.288 -3.441 -3.544 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.118 -1.226 -2.457 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.527 -1.773 -5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.149 1.188 -2.803 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.563 0.655 -6.266 1.00 0.00 H new ATOM 0 HH TYR A 10 5.904 2.658 -5.558 1.00 0.00 H new ATOM 155 N ALA A 11 5.501 -2.618 -0.997 1.00 0.00 N ATOM 156 CA ALA A 11 5.511 -1.712 0.168 1.00 0.00 C ATOM 157 C ALA A 11 6.825 -1.843 0.916 1.00 0.00 C ATOM 158 O ALA A 11 7.417 -0.870 1.328 1.00 0.00 O ATOM 159 CB ALA A 11 4.361 -2.131 1.105 1.00 0.00 C ATOM 0 H ALA A 11 4.675 -3.210 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 11 5.391 -0.680 -0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.345 -1.477 1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.412 -2.052 0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.512 -3.161 1.428 1.00 0.00 H new ATOM 165 N ARG A 12 7.240 -3.060 1.075 1.00 0.00 N ATOM 166 CA ARG A 12 8.510 -3.323 1.788 1.00 0.00 C ATOM 167 C ARG A 12 9.702 -2.766 1.009 1.00 0.00 C ATOM 168 O ARG A 12 10.560 -2.108 1.566 1.00 0.00 O ATOM 169 CB ARG A 12 8.680 -4.850 1.922 1.00 0.00 C ATOM 170 CG ARG A 12 7.704 -5.385 2.977 1.00 0.00 C ATOM 171 CD ARG A 12 7.942 -6.889 3.153 1.00 0.00 C ATOM 172 NE ARG A 12 7.258 -7.352 4.394 1.00 0.00 N ATOM 173 CZ ARG A 12 7.399 -8.595 4.773 1.00 0.00 C ATOM 174 NH1 ARG A 12 7.073 -9.547 3.941 1.00 0.00 N ATOM 175 NH2 ARG A 12 7.863 -8.844 5.967 1.00 0.00 N ATOM 0 H ARG A 12 6.751 -3.890 0.740 1.00 0.00 H new ATOM 0 HA ARG A 12 8.476 -2.839 2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.494 -5.332 0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.705 -5.089 2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.851 -4.866 3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.675 -5.199 2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.561 -7.433 2.289 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.011 -7.096 3.214 1.00 0.00 H new ATOM 0 HE ARG A 12 6.687 -6.707 4.940 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.716 -9.314 3.014 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.176 -10.523 4.218 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.110 -8.074 6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.979 -9.808 6.278 1.00 0.00 H new ATOM 189 N GLU A 13 9.733 -3.040 -0.267 1.00 0.00 N ATOM 190 CA GLU A 13 10.860 -2.537 -1.097 1.00 0.00 C ATOM 191 C GLU A 13 11.116 -1.052 -0.843 1.00 0.00 C ATOM 192 O GLU A 13 12.236 -0.650 -0.592 1.00 0.00 O ATOM 193 CB GLU A 13 10.499 -2.736 -2.585 1.00 0.00 C ATOM 194 CG GLU A 13 10.656 -4.217 -2.941 1.00 0.00 C ATOM 195 CD GLU A 13 12.144 -4.567 -2.997 1.00 0.00 C ATOM 196 OE1 GLU A 13 12.833 -3.889 -3.741 1.00 0.00 O ATOM 197 OE2 GLU A 13 12.509 -5.491 -2.290 1.00 0.00 O ATOM 0 H GLU A 13 9.031 -3.587 -0.766 1.00 0.00 H new ATOM 0 HA GLU A 13 11.762 -3.090 -0.835 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.476 -2.410 -2.771 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.147 -2.126 -3.215 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.152 -4.837 -2.199 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.185 -4.424 -3.902 1.00 0.00 H new ATOM 204 N LYS A 14 10.075 -0.263 -0.916 1.00 0.00 N ATOM 205 CA LYS A 14 10.247 1.199 -0.682 1.00 0.00 C ATOM 206 C LYS A 14 10.242 1.532 0.810 1.00 0.00 C ATOM 207 O LYS A 14 10.966 2.401 1.254 1.00 0.00 O ATOM 208 CB LYS A 14 9.080 1.940 -1.362 1.00 0.00 C ATOM 209 CG LYS A 14 7.760 1.575 -0.677 1.00 0.00 C ATOM 210 CD LYS A 14 6.609 2.145 -1.502 1.00 0.00 C ATOM 211 CE LYS A 14 6.660 3.681 -1.496 1.00 0.00 C ATOM 212 NZ LYS A 14 7.575 4.174 -2.565 1.00 0.00 N ATOM 0 H LYS A 14 9.123 -0.565 -1.125 1.00 0.00 H new ATOM 0 HA LYS A 14 11.207 1.508 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.241 3.017 -1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.037 1.676 -2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.665 0.493 -0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.735 1.978 0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.669 1.776 -2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.657 1.804 -1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.659 4.085 -1.650 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.001 4.036 -0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.413 4.610 -2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.870 3.377 -3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.080 4.880 -3.147 1.00 0.00 H new ATOM 226 N GLY A 15 9.426 0.831 1.558 1.00 0.00 N ATOM 227 CA GLY A 15 9.352 1.087 3.039 1.00 0.00 C ATOM 228 C GLY A 15 8.075 1.868 3.386 1.00 0.00 C ATOM 229 O GLY A 15 8.120 3.052 3.654 1.00 0.00 O ATOM 0 H GLY A 15 8.809 0.095 1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.365 0.140 3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.228 1.649 3.361 1.00 0.00 H new ATOM 233 N VAL A 16 6.959 1.181 3.372 1.00 0.00 N ATOM 234 CA VAL A 16 5.664 1.852 3.698 1.00 0.00 C ATOM 235 C VAL A 16 4.717 0.861 4.387 1.00 0.00 C ATOM 236 O VAL A 16 4.522 -0.243 3.918 1.00 0.00 O ATOM 237 CB VAL A 16 5.024 2.341 2.365 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.516 2.591 2.558 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.687 3.657 1.936 1.00 0.00 C ATOM 0 H VAL A 16 6.890 0.188 3.150 1.00 0.00 H new ATOM 0 HA VAL A 16 5.838 2.692 4.370 1.00 0.00 H new ATOM 0 HB VAL A 16 5.171 1.575 1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.081 2.932 1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.030 1.666 2.868 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.369 3.352 3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.241 4.002 1.003 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.536 4.409 2.710 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.755 3.496 1.790 1.00 0.00 H new ATOM 249 N ASP A 17 4.143 1.283 5.480 1.00 0.00 N ATOM 250 CA ASP A 17 3.212 0.384 6.206 1.00 0.00 C ATOM 251 C ASP A 17 1.874 0.284 5.480 1.00 0.00 C ATOM 252 O ASP A 17 1.059 1.182 5.546 1.00 0.00 O ATOM 253 CB ASP A 17 2.969 0.967 7.607 1.00 0.00 C ATOM 254 CG ASP A 17 2.270 -0.080 8.476 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.726 -0.998 7.885 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.318 0.100 9.681 1.00 0.00 O ATOM 0 H ASP A 17 4.279 2.204 5.897 1.00 0.00 H new ATOM 0 HA ASP A 17 3.653 -0.611 6.264 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.916 1.260 8.061 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.357 1.866 7.538 1.00 0.00 H new ATOM 261 N ILE A 18 1.680 -0.810 4.796 1.00 0.00 N ATOM 262 CA ILE A 18 0.405 -1.009 4.050 1.00 0.00 C ATOM 263 C ILE A 18 -0.791 -0.556 4.887 1.00 0.00 C ATOM 264 O ILE A 18 -1.744 0.007 4.386 1.00 0.00 O ATOM 265 CB ILE A 18 0.289 -2.520 3.744 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.712 -2.747 2.617 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.193 -3.288 5.003 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.706 -4.232 2.214 1.00 0.00 C ATOM 0 H ILE A 18 2.350 -1.576 4.721 1.00 0.00 H new ATOM 0 HA ILE A 18 0.407 -0.419 3.134 1.00 0.00 H new ATOM 0 HB ILE A 18 1.271 -2.887 3.447 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.711 -2.451 2.939 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.456 -2.126 1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.270 -4.351 4.773 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.521 -3.143 5.813 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.169 -2.911 5.308 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.422 -4.393 1.408 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.291 -4.513 1.875 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.983 -4.843 3.073 1.00 0.00 H new ATOM 280 N ARG A 19 -0.694 -0.824 6.142 1.00 0.00 N ATOM 281 CA ARG A 19 -1.780 -0.444 7.086 1.00 0.00 C ATOM 282 C ARG A 19 -2.200 1.027 6.938 1.00 0.00 C ATOM 283 O ARG A 19 -3.348 1.323 6.671 1.00 0.00 O ATOM 284 CB ARG A 19 -1.241 -0.660 8.515 1.00 0.00 C ATOM 285 CG ARG A 19 -2.366 -0.441 9.536 1.00 0.00 C ATOM 286 CD ARG A 19 -1.795 -0.614 10.950 1.00 0.00 C ATOM 287 NE ARG A 19 -2.735 0.009 11.939 1.00 0.00 N ATOM 288 CZ ARG A 19 -3.657 -0.721 12.513 1.00 0.00 C ATOM 289 NH1 ARG A 19 -3.359 -1.375 13.604 1.00 0.00 N ATOM 290 NH2 ARG A 19 -4.846 -0.767 11.981 1.00 0.00 N ATOM 0 H ARG A 19 0.101 -1.298 6.571 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.657 -1.055 6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.840 -1.669 8.613 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.420 0.030 8.712 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.791 0.556 9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.173 -1.153 9.366 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.661 -1.672 11.174 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.813 -0.146 11.019 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.656 1.001 12.164 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.419 -1.312 13.996 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.066 -1.949 14.064 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.045 -0.239 11.131 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.577 -1.331 12.415 1.00 0.00 H new ATOM 304 N LEU A 20 -1.262 1.917 7.117 1.00 0.00 N ATOM 305 CA LEU A 20 -1.580 3.366 6.998 1.00 0.00 C ATOM 306 C LEU A 20 -2.113 3.747 5.618 1.00 0.00 C ATOM 307 O LEU A 20 -2.645 4.826 5.443 1.00 0.00 O ATOM 308 CB LEU A 20 -0.292 4.161 7.251 1.00 0.00 C ATOM 309 CG LEU A 20 0.277 3.790 8.629 1.00 0.00 C ATOM 310 CD1 LEU A 20 1.651 4.451 8.785 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.667 4.296 9.744 1.00 0.00 C ATOM 0 H LEU A 20 -0.290 1.702 7.340 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.358 3.594 7.726 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.440 3.945 6.473 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.498 5.231 7.207 1.00 0.00 H new ATOM 0 HG LEU A 20 0.368 2.707 8.709 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.068 4.197 9.759 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.318 4.094 8.000 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.545 5.533 8.707 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.256 4.029 10.718 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.763 5.380 9.676 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.648 3.837 9.626 1.00 0.00 H new ATOM 323 N VAL A 21 -1.968 2.878 4.664 1.00 0.00 N ATOM 324 CA VAL A 21 -2.477 3.220 3.303 1.00 0.00 C ATOM 325 C VAL A 21 -3.996 3.114 3.235 1.00 0.00 C ATOM 326 O VAL A 21 -4.586 2.210 3.792 1.00 0.00 O ATOM 327 CB VAL A 21 -1.861 2.256 2.287 1.00 0.00 C ATOM 328 CG1 VAL A 21 -2.104 2.807 0.885 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.352 2.166 2.532 1.00 0.00 C ATOM 0 H VAL A 21 -1.529 1.962 4.758 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.197 4.249 3.078 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.310 1.268 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.671 2.131 0.148 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.176 2.896 0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.639 3.789 0.794 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.093 1.480 1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.095 3.154 2.417 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.169 1.800 3.542 1.00 0.00 H new ATOM 339 N GLN A 22 -4.604 4.053 2.540 1.00 0.00 N ATOM 340 CA GLN A 22 -6.088 4.044 2.412 1.00 0.00 C ATOM 341 C GLN A 22 -6.524 4.529 1.021 1.00 0.00 C ATOM 342 O GLN A 22 -7.305 5.452 0.900 1.00 0.00 O ATOM 343 CB GLN A 22 -6.636 5.012 3.476 1.00 0.00 C ATOM 344 CG GLN A 22 -6.697 4.301 4.827 1.00 0.00 C ATOM 345 CD GLN A 22 -7.251 5.265 5.874 1.00 0.00 C ATOM 346 OE1 GLN A 22 -7.663 4.869 6.946 1.00 0.00 O ATOM 347 NE2 GLN A 22 -7.280 6.542 5.602 1.00 0.00 N ATOM 0 H GLN A 22 -4.132 4.819 2.060 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.468 3.031 2.549 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.998 5.893 3.545 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.629 5.359 3.190 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.330 3.416 4.758 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.703 3.960 5.118 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.935 6.880 4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.647 7.201 6.288 1.00 0.00 H new ATOM 356 N GLY A 23 -6.012 3.902 0.004 1.00 0.00 N ATOM 357 CA GLY A 23 -6.400 4.328 -1.375 1.00 0.00 C ATOM 358 C GLY A 23 -7.823 3.864 -1.675 1.00 0.00 C ATOM 359 O GLY A 23 -8.781 4.514 -1.305 1.00 0.00 O ATOM 0 H GLY A 23 -5.353 3.126 0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.335 5.412 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.708 3.907 -2.104 1.00 0.00 H new ATOM 363 N THR A 24 -7.935 2.746 -2.339 1.00 0.00 N ATOM 364 CA THR A 24 -9.275 2.230 -2.666 1.00 0.00 C ATOM 365 C THR A 24 -9.876 1.569 -1.434 1.00 0.00 C ATOM 366 O THR A 24 -11.038 1.746 -1.125 1.00 0.00 O ATOM 367 CB THR A 24 -9.113 1.183 -3.776 1.00 0.00 C ATOM 368 OG1 THR A 24 -7.842 0.611 -3.558 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.000 1.858 -5.151 1.00 0.00 C ATOM 0 H THR A 24 -7.154 2.176 -2.664 1.00 0.00 H new ATOM 0 HA THR A 24 -9.930 3.038 -2.991 1.00 0.00 H new ATOM 0 HB THR A 24 -9.954 0.490 -3.759 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.231 0.889 -4.272 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.886 1.096 -5.922 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.901 2.440 -5.346 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.133 2.518 -5.162 1.00 0.00 H new ATOM 377 N GLY A 25 -9.059 0.813 -0.758 1.00 0.00 N ATOM 378 CA GLY A 25 -9.531 0.119 0.463 1.00 0.00 C ATOM 379 C GLY A 25 -8.341 -0.519 1.180 1.00 0.00 C ATOM 380 O GLY A 25 -7.663 -1.359 0.627 1.00 0.00 O ATOM 0 H GLY A 25 -8.082 0.647 -1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.032 0.826 1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.263 -0.645 0.200 1.00 0.00 H new ATOM 384 N LYS A 26 -8.102 -0.104 2.392 1.00 0.00 N ATOM 385 CA LYS A 26 -6.961 -0.687 3.136 1.00 0.00 C ATOM 386 C LYS A 26 -7.089 -2.209 3.225 1.00 0.00 C ATOM 387 O LYS A 26 -7.830 -2.815 2.480 1.00 0.00 O ATOM 388 CB LYS A 26 -6.931 -0.083 4.558 1.00 0.00 C ATOM 389 CG LYS A 26 -8.108 -0.627 5.381 1.00 0.00 C ATOM 390 CD LYS A 26 -8.238 0.185 6.683 1.00 0.00 C ATOM 391 CE LYS A 26 -9.034 -0.630 7.711 1.00 0.00 C ATOM 392 NZ LYS A 26 -10.225 -1.254 7.071 1.00 0.00 N ATOM 0 H LYS A 26 -8.641 0.604 2.891 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.036 -0.454 2.608 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.989 -0.329 5.048 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.986 1.004 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.031 -0.561 4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.950 -1.681 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.250 0.423 7.077 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.739 1.132 6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.398 -1.403 8.142 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.350 0.016 8.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.920 -1.506 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.653 -0.581 6.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.935 -2.112 6.559 1.00 0.00 H new ATOM 406 N ASN A 27 -6.346 -2.789 4.128 1.00 0.00 N ATOM 407 CA ASN A 27 -6.390 -4.273 4.303 1.00 0.00 C ATOM 408 C ASN A 27 -6.224 -5.003 2.967 1.00 0.00 C ATOM 409 O ASN A 27 -5.697 -4.466 2.016 1.00 0.00 O ATOM 410 CB ASN A 27 -7.738 -4.682 4.970 1.00 0.00 C ATOM 411 CG ASN A 27 -8.879 -4.657 3.950 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.054 -5.577 3.179 1.00 0.00 O ATOM 413 ND2 ASN A 27 -9.682 -3.630 3.925 1.00 0.00 N ATOM 0 H ASN A 27 -5.708 -2.299 4.755 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.558 -4.563 4.945 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.649 -5.680 5.398 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.964 -4.002 5.791 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.454 -3.602 3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.538 -2.854 4.572 1.00 0.00 H new ATOM 420 N GLY A 28 -6.684 -6.213 2.933 1.00 0.00 N ATOM 421 CA GLY A 28 -6.575 -7.028 1.681 1.00 0.00 C ATOM 422 C GLY A 28 -7.065 -6.262 0.448 1.00 0.00 C ATOM 423 O GLY A 28 -6.581 -6.477 -0.646 1.00 0.00 O ATOM 0 H GLY A 28 -7.135 -6.684 3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.537 -7.326 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.157 -7.943 1.793 1.00 0.00 H new ATOM 427 N ARG A 29 -8.009 -5.389 0.640 1.00 0.00 N ATOM 428 CA ARG A 29 -8.527 -4.615 -0.528 1.00 0.00 C ATOM 429 C ARG A 29 -7.542 -3.543 -0.975 1.00 0.00 C ATOM 430 O ARG A 29 -7.932 -2.482 -1.425 1.00 0.00 O ATOM 431 CB ARG A 29 -9.852 -3.942 -0.120 1.00 0.00 C ATOM 432 CG ARG A 29 -10.878 -5.025 0.268 1.00 0.00 C ATOM 433 CD ARG A 29 -11.138 -5.958 -0.935 1.00 0.00 C ATOM 434 NE ARG A 29 -12.542 -6.496 -0.841 1.00 0.00 N ATOM 435 CZ ARG A 29 -13.406 -6.250 -1.802 1.00 0.00 C ATOM 436 NH1 ARG A 29 -13.929 -5.059 -1.890 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.713 -7.208 -2.634 1.00 0.00 N ATOM 0 H ARG A 29 -8.442 -5.176 1.539 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.675 -5.303 -1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.686 -3.266 0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.236 -3.340 -0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.507 -5.603 1.114 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.810 -4.558 0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.005 -5.414 -1.870 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.420 -6.778 -0.938 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.823 -7.051 -0.032 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.667 -4.336 -1.220 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.601 -4.850 -2.629 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.285 -8.128 -2.533 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.381 -7.036 -3.386 1.00 0.00 H new ATOM 451 N VAL A 30 -6.281 -3.848 -0.853 1.00 0.00 N ATOM 452 CA VAL A 30 -5.222 -2.869 -1.264 1.00 0.00 C ATOM 453 C VAL A 30 -4.681 -3.185 -2.663 1.00 0.00 C ATOM 454 O VAL A 30 -4.476 -4.331 -3.013 1.00 0.00 O ATOM 455 CB VAL A 30 -4.074 -2.968 -0.210 1.00 0.00 C ATOM 456 CG1 VAL A 30 -2.748 -2.442 -0.795 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.463 -2.123 1.006 1.00 0.00 C ATOM 0 H VAL A 30 -5.932 -4.733 -0.486 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.639 -1.863 -1.304 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.933 -4.011 0.074 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.962 -2.520 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.475 -3.034 -1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.868 -1.399 -1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.673 -2.179 1.755 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.600 -1.086 0.700 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.393 -2.502 1.430 1.00 0.00 H new ATOM 467 N LEU A 31 -4.464 -2.140 -3.440 1.00 0.00 N ATOM 468 CA LEU A 31 -3.933 -2.329 -4.834 1.00 0.00 C ATOM 469 C LEU A 31 -2.481 -1.865 -4.915 1.00 0.00 C ATOM 470 O LEU A 31 -1.928 -1.381 -3.949 1.00 0.00 O ATOM 471 CB LEU A 31 -4.769 -1.455 -5.796 1.00 0.00 C ATOM 472 CG LEU A 31 -6.068 -2.178 -6.161 1.00 0.00 C ATOM 473 CD1 LEU A 31 -6.975 -2.295 -4.915 1.00 0.00 C ATOM 474 CD2 LEU A 31 -6.784 -1.365 -7.241 1.00 0.00 C ATOM 0 H LEU A 31 -4.631 -1.171 -3.169 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.994 -3.384 -5.101 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.995 -0.497 -5.327 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.196 -1.241 -6.698 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.845 -3.180 -6.527 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.897 -2.811 -5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.457 -2.859 -4.139 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.212 -1.298 -4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.713 -1.864 -7.516 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.006 -0.369 -6.859 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.143 -1.283 -8.119 1.00 0.00 H new ATOM 486 N LYS A 32 -1.887 -2.016 -6.074 1.00 0.00 N ATOM 487 CA LYS A 32 -0.478 -1.583 -6.223 1.00 0.00 C ATOM 488 C LYS A 32 -0.414 -0.066 -6.317 1.00 0.00 C ATOM 489 O LYS A 32 0.512 0.551 -5.826 1.00 0.00 O ATOM 490 CB LYS A 32 0.104 -2.190 -7.508 1.00 0.00 C ATOM 491 CG LYS A 32 1.629 -2.013 -7.493 1.00 0.00 C ATOM 492 CD LYS A 32 2.187 -2.269 -8.894 1.00 0.00 C ATOM 493 CE LYS A 32 3.712 -2.419 -8.808 1.00 0.00 C ATOM 494 NZ LYS A 32 4.265 -1.535 -7.740 1.00 0.00 N ATOM 0 H LYS A 32 -2.316 -2.416 -6.908 1.00 0.00 H new ATOM 0 HA LYS A 32 0.096 -1.918 -5.359 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.152 -3.247 -7.576 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.324 -1.702 -8.383 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.885 -1.005 -7.167 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.079 -2.703 -6.779 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.744 -3.171 -9.316 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.927 -1.445 -9.559 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.970 -3.457 -8.599 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.163 -2.166 -9.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.292 -1.437 -7.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.818 -0.598 -7.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.070 -1.953 -6.808 1.00 0.00 H new ATOM 508 N GLU A 33 -1.404 0.516 -6.954 1.00 0.00 N ATOM 509 CA GLU A 33 -1.408 1.992 -7.084 1.00 0.00 C ATOM 510 C GLU A 33 -1.839 2.605 -5.766 1.00 0.00 C ATOM 511 O GLU A 33 -1.761 3.802 -5.565 1.00 0.00 O ATOM 512 CB GLU A 33 -2.409 2.387 -8.182 1.00 0.00 C ATOM 513 CG GLU A 33 -1.777 2.117 -9.550 1.00 0.00 C ATOM 514 CD GLU A 33 -2.762 2.503 -10.653 1.00 0.00 C ATOM 515 OE1 GLU A 33 -2.857 3.693 -10.903 1.00 0.00 O ATOM 516 OE2 GLU A 33 -3.363 1.585 -11.187 1.00 0.00 O ATOM 0 H GLU A 33 -2.195 0.033 -7.381 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.412 2.350 -7.343 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.332 1.817 -8.074 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.673 3.441 -8.090 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.855 2.688 -9.655 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.511 1.064 -9.638 1.00 0.00 H new ATOM 523 N ASP A 34 -2.288 1.753 -4.892 1.00 0.00 N ATOM 524 CA ASP A 34 -2.739 2.207 -3.571 1.00 0.00 C ATOM 525 C ASP A 34 -1.556 2.774 -2.790 1.00 0.00 C ATOM 526 O ASP A 34 -1.560 3.918 -2.371 1.00 0.00 O ATOM 527 CB ASP A 34 -3.285 0.951 -2.843 1.00 0.00 C ATOM 528 CG ASP A 34 -4.417 1.324 -1.896 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.250 2.318 -1.213 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.387 0.578 -1.903 1.00 0.00 O ATOM 0 H ASP A 34 -2.359 0.748 -5.049 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.498 2.985 -3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.641 0.227 -3.576 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.481 0.471 -2.285 1.00 0.00 H new ATOM 535 N ILE A 35 -0.562 1.948 -2.616 1.00 0.00 N ATOM 536 CA ILE A 35 0.628 2.381 -1.880 1.00 0.00 C ATOM 537 C ILE A 35 1.424 3.401 -2.686 1.00 0.00 C ATOM 538 O ILE A 35 2.096 4.250 -2.132 1.00 0.00 O ATOM 539 CB ILE A 35 1.492 1.149 -1.612 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.608 0.031 -1.059 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.563 1.524 -0.568 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.463 -1.085 -0.449 1.00 0.00 C ATOM 0 H ILE A 35 -0.535 0.988 -2.959 1.00 0.00 H new ATOM 0 HA ILE A 35 0.328 2.854 -0.945 1.00 0.00 H new ATOM 0 HB ILE A 35 1.970 0.810 -2.531 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.066 0.434 -0.303 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.014 -0.375 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.191 0.657 -0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.180 2.335 -0.955 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.077 1.846 0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.814 -1.870 -0.062 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.118 -1.501 -1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.066 -0.679 0.363 1.00 0.00 H new ATOM 554 N ASP A 36 1.345 3.304 -3.981 1.00 0.00 N ATOM 555 CA ASP A 36 2.094 4.267 -4.816 1.00 0.00 C ATOM 556 C ASP A 36 1.737 5.684 -4.403 1.00 0.00 C ATOM 557 O ASP A 36 2.588 6.552 -4.319 1.00 0.00 O ATOM 558 CB ASP A 36 1.689 4.061 -6.281 1.00 0.00 C ATOM 559 CG ASP A 36 2.621 4.872 -7.185 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.606 5.358 -6.654 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.296 4.959 -8.359 1.00 0.00 O ATOM 0 H ASP A 36 0.800 2.607 -4.489 1.00 0.00 H new ATOM 0 HA ASP A 36 3.165 4.110 -4.690 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.743 3.003 -6.540 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.656 4.373 -6.432 1.00 0.00 H new ATOM 566 N ALA A 37 0.476 5.891 -4.150 1.00 0.00 N ATOM 567 CA ALA A 37 0.021 7.233 -3.739 1.00 0.00 C ATOM 568 C ALA A 37 0.471 7.538 -2.315 1.00 0.00 C ATOM 569 O ALA A 37 0.765 8.669 -1.984 1.00 0.00 O ATOM 570 CB ALA A 37 -1.513 7.258 -3.786 1.00 0.00 C ATOM 0 H ALA A 37 -0.256 5.183 -4.212 1.00 0.00 H new ATOM 0 HA ALA A 37 0.447 7.978 -4.411 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.870 8.243 -3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.849 7.044 -4.800 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.910 6.505 -3.106 1.00 0.00 H new ATOM 576 N PHE A 38 0.517 6.516 -1.492 1.00 0.00 N ATOM 577 CA PHE A 38 0.947 6.729 -0.084 1.00 0.00 C ATOM 578 C PHE A 38 2.155 7.636 -0.011 1.00 0.00 C ATOM 579 O PHE A 38 2.075 8.754 0.456 1.00 0.00 O ATOM 580 CB PHE A 38 1.355 5.392 0.514 1.00 0.00 C ATOM 581 CG PHE A 38 1.663 5.599 1.984 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.635 5.673 2.889 1.00 0.00 C ATOM 583 CD2 PHE A 38 2.973 5.704 2.430 1.00 0.00 C ATOM 584 CE1 PHE A 38 0.894 5.844 4.228 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.234 5.877 3.772 1.00 0.00 C ATOM 586 CZ PHE A 38 2.195 5.947 4.673 1.00 0.00 C ATOM 0 H PHE A 38 0.277 5.555 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 38 0.115 7.181 0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.554 4.662 0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.228 4.995 -0.004 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.386 5.596 2.547 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.789 5.650 1.724 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.077 5.898 4.933 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.254 5.958 4.117 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.399 6.082 5.725 1.00 0.00 H new ATOM 596 N LEU A 39 3.258 7.129 -0.478 1.00 0.00 N ATOM 597 CA LEU A 39 4.490 7.931 -0.449 1.00 0.00 C ATOM 598 C LEU A 39 4.414 9.070 -1.465 1.00 0.00 C ATOM 599 O LEU A 39 4.417 10.227 -1.099 1.00 0.00 O ATOM 600 CB LEU A 39 5.664 6.989 -0.800 1.00 0.00 C ATOM 601 CG LEU A 39 6.996 7.528 -0.216 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.179 9.007 -0.599 1.00 0.00 C ATOM 603 CD2 LEU A 39 7.010 7.381 1.330 1.00 0.00 C ATOM 0 H LEU A 39 3.352 6.195 -0.876 1.00 0.00 H new ATOM 0 HA LEU A 39 4.629 8.374 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.466 5.992 -0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.748 6.894 -1.883 1.00 0.00 H new ATOM 0 HG LEU A 39 7.817 6.945 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.117 9.377 -0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.200 9.102 -1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.350 9.592 -0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.952 7.764 1.723 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.182 7.947 1.757 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.907 6.329 1.596 1.00 0.00 H new