USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot -41:sc= -1.5! USER MOD Single : A 17 GLN :FLIP amide:sc= -5.5! C(o=-7.3!,f=-5.5!) USER MOD Single : A 30 ASN :FLIP amide:sc= -3.57 F(o=-6.1!,f=-3.6) USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 9 10.881 -1.065 1.248 1.00 0.00 N ATOM 113 CA TRP A 9 10.074 -0.177 0.360 1.00 0.00 C ATOM 114 C TRP A 9 8.924 -0.965 -0.332 1.00 0.00 C ATOM 115 O TRP A 9 7.838 -0.440 -0.449 1.00 0.00 O ATOM 116 CB TRP A 9 11.019 0.462 -0.703 1.00 0.00 C ATOM 117 CG TRP A 9 10.910 1.958 -0.679 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.553 2.762 0.191 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.118 2.829 -1.532 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.217 4.077 -0.084 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.337 4.167 -1.134 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.244 2.592 -2.605 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.714 5.232 -1.773 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.612 3.666 -3.253 1.00 0.00 C ATOM 125 CH2 TRP A 9 8.850 4.984 -2.834 1.00 0.00 C ATOM 0 HA TRP A 9 9.612 0.606 0.962 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.049 0.164 -0.507 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.763 0.090 -1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.221 2.434 0.974 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.579 4.880 0.430 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.057 1.580 -2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.899 6.245 -1.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.940 3.477 -4.077 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.362 5.806 -3.336 1.00 0.00 H new ATOM 136 N PRO A 10 9.183 -2.173 -0.808 1.00 0.00 N ATOM 137 CA PRO A 10 8.143 -2.953 -1.518 1.00 0.00 C ATOM 138 C PRO A 10 6.850 -3.072 -0.691 1.00 0.00 C ATOM 139 O PRO A 10 5.768 -2.893 -1.218 1.00 0.00 O ATOM 140 CB PRO A 10 8.808 -4.331 -1.794 1.00 0.00 C ATOM 141 CG PRO A 10 10.337 -4.124 -1.583 1.00 0.00 C ATOM 142 CD PRO A 10 10.490 -2.867 -0.695 1.00 0.00 C ATOM 0 HA PRO A 10 7.824 -2.472 -2.442 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.421 -5.093 -1.117 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.597 -4.669 -2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.784 -4.995 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.846 -3.989 -2.537 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.709 -3.135 0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.307 -2.234 -1.040 1.00 0.00 H new ATOM 150 N TRP A 11 6.928 -3.363 0.585 1.00 0.00 N ATOM 151 CA TRP A 11 5.669 -3.472 1.382 1.00 0.00 C ATOM 152 C TRP A 11 5.074 -2.061 1.545 1.00 0.00 C ATOM 153 O TRP A 11 3.877 -1.881 1.599 1.00 0.00 O ATOM 154 CB TRP A 11 5.969 -4.116 2.762 1.00 0.00 C ATOM 155 CG TRP A 11 6.411 -3.074 3.734 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.685 -2.801 4.075 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.576 -2.145 4.469 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.685 -1.748 4.970 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.403 -1.314 5.249 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.190 -1.950 4.529 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.866 -0.315 6.061 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.652 -0.950 5.346 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.488 -0.133 6.110 1.00 0.00 C ATOM 0 H TRP A 11 7.793 -3.527 1.100 1.00 0.00 H new ATOM 0 HA TRP A 11 4.948 -4.109 0.870 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.078 -4.619 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.743 -4.876 2.656 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.560 -3.318 3.710 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.528 -1.341 5.375 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.534 -2.575 3.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.517 0.314 6.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.582 -0.809 5.386 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.066 0.638 6.737 1.00 0.00 H new ATOM 174 N LEU A 12 5.924 -1.068 1.639 1.00 0.00 N ATOM 175 CA LEU A 12 5.437 0.334 1.816 1.00 0.00 C ATOM 176 C LEU A 12 4.765 0.805 0.525 1.00 0.00 C ATOM 177 O LEU A 12 3.655 1.299 0.544 1.00 0.00 O ATOM 178 CB LEU A 12 6.633 1.244 2.154 1.00 0.00 C ATOM 179 CG LEU A 12 6.173 2.693 2.470 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.490 2.770 3.853 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.399 3.622 2.459 1.00 0.00 C ATOM 0 H LEU A 12 6.938 -1.169 1.600 1.00 0.00 H new ATOM 0 HA LEU A 12 4.712 0.377 2.629 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.171 0.837 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.330 1.257 1.316 1.00 0.00 H new ATOM 0 HG LEU A 12 5.453 3.002 1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.178 3.796 4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.617 2.117 3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.192 2.451 4.624 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.085 4.642 2.680 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.113 3.291 3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.869 3.592 1.476 1.00 0.00 H new ATOM 193 N CYS A 13 5.416 0.655 -0.602 1.00 0.00 N ATOM 194 CA CYS A 13 4.787 1.095 -1.883 1.00 0.00 C ATOM 195 C CYS A 13 3.429 0.406 -2.013 1.00 0.00 C ATOM 196 O CYS A 13 2.438 1.013 -2.366 1.00 0.00 O ATOM 197 CB CYS A 13 5.687 0.720 -3.068 1.00 0.00 C ATOM 198 SG CYS A 13 5.697 -1.077 -3.300 1.00 0.00 S ATOM 0 H CYS A 13 6.348 0.250 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 13 4.657 2.177 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.330 1.209 -3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.702 1.077 -2.891 1.00 0.00 H new ATOM 0 HG CYS A 13 5.755 -1.664 -2.141 1.00 0.00 H new ATOM 204 N ALA A 14 3.377 -0.857 -1.695 1.00 0.00 N ATOM 205 CA ALA A 14 2.086 -1.585 -1.763 1.00 0.00 C ATOM 206 C ALA A 14 1.152 -1.005 -0.698 1.00 0.00 C ATOM 207 O ALA A 14 -0.024 -0.836 -0.917 1.00 0.00 O ATOM 208 CB ALA A 14 2.322 -3.072 -1.482 1.00 0.00 C ATOM 0 H ALA A 14 4.175 -1.415 -1.391 1.00 0.00 H new ATOM 0 HA ALA A 14 1.643 -1.477 -2.753 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.373 -3.607 -1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.007 -3.479 -2.226 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.753 -3.190 -0.488 1.00 0.00 H new ATOM 214 N ALA A 15 1.680 -0.696 0.453 1.00 0.00 N ATOM 215 CA ALA A 15 0.835 -0.125 1.539 1.00 0.00 C ATOM 216 C ALA A 15 0.203 1.188 1.066 1.00 0.00 C ATOM 217 O ALA A 15 -0.868 1.564 1.499 1.00 0.00 O ATOM 218 CB ALA A 15 1.707 0.134 2.774 1.00 0.00 C ATOM 0 H ALA A 15 2.665 -0.815 0.690 1.00 0.00 H new ATOM 0 HA ALA A 15 0.043 -0.829 1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.093 0.552 3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.149 -0.804 3.110 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.499 0.838 2.519 1.00 0.00 H new ATOM 224 N ALA A 16 0.864 1.891 0.187 1.00 0.00 N ATOM 225 CA ALA A 16 0.312 3.188 -0.309 1.00 0.00 C ATOM 226 C ALA A 16 -0.891 2.930 -1.221 1.00 0.00 C ATOM 227 O ALA A 16 -1.966 3.454 -1.004 1.00 0.00 O ATOM 228 CB ALA A 16 1.398 3.933 -1.089 1.00 0.00 C ATOM 0 H ALA A 16 1.764 1.624 -0.211 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.010 3.791 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.000 4.880 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.249 4.124 -0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.720 3.326 -1.935 1.00 0.00 H new ATOM 234 N GLN A 17 -0.726 2.130 -2.238 1.00 0.00 N ATOM 235 CA GLN A 17 -1.871 1.847 -3.152 1.00 0.00 C ATOM 236 C GLN A 17 -2.934 1.078 -2.378 1.00 0.00 C ATOM 237 O GLN A 17 -4.101 1.406 -2.405 1.00 0.00 O ATOM 238 CB GLN A 17 -1.386 0.995 -4.335 1.00 0.00 C ATOM 239 CG GLN A 17 -0.561 1.856 -5.293 1.00 0.00 C ATOM 240 CD GLN A 17 0.668 2.412 -4.572 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.593 3.576 -3.988 1.00 0.00 O flip ATOM 242 NE2 GLN A 17 1.706 1.782 -4.543 1.00 0.00 N flip ATOM 0 H GLN A 17 0.148 1.661 -2.476 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.285 2.782 -3.529 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.785 0.162 -3.972 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.240 0.567 -4.860 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.251 1.262 -6.153 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.170 2.675 -5.675 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.763 0.872 -5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.521 2.163 -4.062 1.00 0.00 H new ATOM 251 N VAL A 18 -2.530 0.059 -1.682 1.00 0.00 N ATOM 252 CA VAL A 18 -3.504 -0.745 -0.889 1.00 0.00 C ATOM 253 C VAL A 18 -4.291 0.196 0.036 1.00 0.00 C ATOM 254 O VAL A 18 -5.448 -0.033 0.331 1.00 0.00 O ATOM 255 CB VAL A 18 -2.735 -1.804 -0.067 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.674 -2.489 0.943 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.155 -2.861 -1.023 1.00 0.00 C ATOM 0 H VAL A 18 -1.562 -0.257 -1.625 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.204 -1.256 -1.549 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.931 -1.312 0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.116 -3.232 1.513 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.084 -1.742 1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.488 -2.979 0.409 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.611 -3.611 -0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.966 -3.341 -1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.476 -2.381 -1.728 1.00 0.00 H new ATOM 267 N ALA A 19 -3.679 1.264 0.479 1.00 0.00 N ATOM 268 CA ALA A 19 -4.400 2.225 1.362 1.00 0.00 C ATOM 269 C ALA A 19 -5.414 3.011 0.526 1.00 0.00 C ATOM 270 O ALA A 19 -6.491 3.335 0.984 1.00 0.00 O ATOM 271 CB ALA A 19 -3.399 3.194 1.995 1.00 0.00 C ATOM 0 H ALA A 19 -2.712 1.511 0.267 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.918 1.679 2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.929 3.895 2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.674 2.634 2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.879 3.744 1.211 1.00 0.00 H new ATOM 277 N ALA A 20 -5.078 3.323 -0.702 1.00 0.00 N ATOM 278 CA ALA A 20 -6.023 4.093 -1.566 1.00 0.00 C ATOM 279 C ALA A 20 -7.156 3.175 -2.035 1.00 0.00 C ATOM 280 O ALA A 20 -8.322 3.494 -1.899 1.00 0.00 O ATOM 281 CB ALA A 20 -5.272 4.632 -2.785 1.00 0.00 C ATOM 0 H ALA A 20 -4.191 3.078 -1.142 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.440 4.922 -0.995 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.960 5.194 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.465 5.286 -2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.855 3.800 -3.353 1.00 0.00 H new ATOM 287 N LEU A 21 -6.823 2.040 -2.585 1.00 0.00 N ATOM 288 CA LEU A 21 -7.878 1.103 -3.062 1.00 0.00 C ATOM 289 C LEU A 21 -8.745 0.681 -1.873 1.00 0.00 C ATOM 290 O LEU A 21 -9.951 0.633 -1.961 1.00 0.00 O ATOM 291 CB LEU A 21 -7.202 -0.124 -3.700 1.00 0.00 C ATOM 292 CG LEU A 21 -8.232 -1.224 -4.045 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.383 -0.649 -4.893 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.521 -2.338 -4.829 1.00 0.00 C ATOM 0 H LEU A 21 -5.864 1.721 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.511 1.587 -3.806 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.675 0.179 -4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.455 -0.526 -3.016 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.653 -1.621 -3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.096 -1.441 -5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.886 0.141 -4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.982 -0.240 -5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.237 -3.121 -5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.100 -1.926 -5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.721 -2.759 -4.219 1.00 0.00 H new ATOM 306 N ALA A 22 -8.135 0.369 -0.763 1.00 0.00 N ATOM 307 CA ALA A 22 -8.921 -0.052 0.430 1.00 0.00 C ATOM 308 C ALA A 22 -9.812 1.102 0.906 1.00 0.00 C ATOM 309 O ALA A 22 -10.967 0.909 1.230 1.00 0.00 O ATOM 310 CB ALA A 22 -7.960 -0.446 1.555 1.00 0.00 C ATOM 0 H ALA A 22 -7.124 0.388 -0.631 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.549 -0.902 0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.532 -0.755 2.430 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.330 -1.271 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.333 0.407 1.814 1.00 0.00 H new ATOM 316 N ALA A 23 -9.285 2.297 0.960 1.00 0.00 N ATOM 317 CA ALA A 23 -10.105 3.455 1.426 1.00 0.00 C ATOM 318 C ALA A 23 -11.280 3.682 0.470 1.00 0.00 C ATOM 319 O ALA A 23 -12.424 3.727 0.877 1.00 0.00 O ATOM 320 CB ALA A 23 -9.234 4.712 1.466 1.00 0.00 C ATOM 0 H ALA A 23 -8.324 2.521 0.702 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.490 3.242 2.423 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.831 5.558 1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.402 4.556 2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.847 4.919 0.468 1.00 0.00 H new ATOM 326 N TRP A 24 -11.008 3.820 -0.797 1.00 0.00 N ATOM 327 CA TRP A 24 -12.100 4.034 -1.780 1.00 0.00 C ATOM 328 C TRP A 24 -13.057 2.843 -1.725 1.00 0.00 C ATOM 329 O TRP A 24 -14.257 2.986 -1.599 1.00 0.00 O ATOM 330 CB TRP A 24 -11.481 4.136 -3.175 1.00 0.00 C ATOM 331 CG TRP A 24 -12.558 4.337 -4.179 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.017 5.527 -4.568 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.318 3.343 -4.907 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.016 5.343 -5.510 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.238 4.002 -5.750 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.289 1.949 -4.912 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.108 3.291 -6.576 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.158 1.221 -5.739 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.069 1.892 -6.571 1.00 0.00 C ATOM 0 H TRP A 24 -10.069 3.793 -1.194 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.649 4.948 -1.552 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.775 4.965 -3.212 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.920 3.230 -3.403 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.666 6.482 -4.206 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.522 6.101 -5.967 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.592 1.425 -4.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.805 3.815 -7.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.126 0.141 -5.736 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.738 1.330 -7.206 1.00 0.00 H new ATOM 350 N LEU A 25 -12.509 1.670 -1.816 1.00 0.00 N ATOM 351 CA LEU A 25 -13.328 0.424 -1.769 1.00 0.00 C ATOM 352 C LEU A 25 -14.207 0.435 -0.519 1.00 0.00 C ATOM 353 O LEU A 25 -15.284 -0.127 -0.499 1.00 0.00 O ATOM 354 CB LEU A 25 -12.367 -0.776 -1.735 1.00 0.00 C ATOM 355 CG LEU A 25 -13.144 -2.131 -1.595 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.507 -3.202 -2.494 1.00 0.00 C ATOM 357 CD2 LEU A 25 -13.102 -2.637 -0.140 1.00 0.00 C ATOM 0 H LEU A 25 -11.507 1.514 -1.923 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.975 0.357 -2.643 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.769 -0.791 -2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.674 -0.665 -0.901 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.177 -1.953 -1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.055 -4.138 -2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.545 -2.874 -3.533 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.469 -3.354 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.647 -3.578 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.066 -2.793 0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.563 -1.898 0.516 1.00 0.00 H new ATOM 369 N LEU A 26 -13.761 1.081 0.520 1.00 0.00 N ATOM 370 CA LEU A 26 -14.574 1.142 1.766 1.00 0.00 C ATOM 371 C LEU A 26 -15.899 1.858 1.446 1.00 0.00 C ATOM 372 O LEU A 26 -16.898 1.681 2.114 1.00 0.00 O ATOM 373 CB LEU A 26 -13.769 1.919 2.844 1.00 0.00 C ATOM 374 CG LEU A 26 -14.027 1.354 4.255 1.00 0.00 C ATOM 375 CD1 LEU A 26 -13.235 2.177 5.276 1.00 0.00 C ATOM 376 CD2 LEU A 26 -15.530 1.414 4.591 1.00 0.00 C ATOM 0 H LEU A 26 -12.867 1.570 0.561 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.794 0.144 2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.704 1.862 2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.045 2.973 2.817 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.706 0.313 4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.412 1.783 6.277 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.171 2.117 5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.557 3.217 5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.696 1.012 5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.870 2.449 4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.089 0.824 3.865 1.00 0.00 H new ATOM 388 N GLY A 27 -15.903 2.671 0.422 1.00 0.00 N ATOM 389 CA GLY A 27 -17.144 3.414 0.040 1.00 0.00 C ATOM 390 C GLY A 27 -18.068 2.507 -0.774 1.00 0.00 C ATOM 391 O GLY A 27 -18.801 2.964 -1.627 1.00 0.00 O ATOM 0 H GLY A 27 -15.094 2.854 -0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.659 3.762 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.884 4.298 -0.542 1.00 0.00 H new ATOM 395 N ARG A 28 -18.040 1.220 -0.510 1.00 0.00 N ATOM 396 CA ARG A 28 -18.917 0.252 -1.257 1.00 0.00 C ATOM 397 C ARG A 28 -19.564 -0.717 -0.266 1.00 0.00 C ATOM 398 O ARG A 28 -20.533 -0.392 0.386 1.00 0.00 O ATOM 399 CB ARG A 28 -18.072 -0.545 -2.270 1.00 0.00 C ATOM 400 CG ARG A 28 -17.670 0.340 -3.462 1.00 0.00 C ATOM 401 CD ARG A 28 -17.116 -0.544 -4.597 1.00 0.00 C ATOM 402 NE ARG A 28 -16.295 -1.651 -4.014 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.630 -2.478 -4.791 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.682 -2.364 -6.095 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.912 -3.435 -4.261 1.00 0.00 N ATOM 0 H ARG A 28 -17.442 0.793 0.197 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.690 0.806 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.178 -0.931 -1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.638 -1.406 -2.625 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.532 0.906 -3.815 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.918 1.066 -3.152 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.936 -0.956 -5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.508 0.055 -5.275 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.251 -1.766 -3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.244 -1.626 -6.520 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.161 -3.013 -6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.869 -3.539 -3.247 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.396 -4.077 -4.862 1.00 0.00 H new ATOM 419 N ARG A 29 -19.037 -1.907 -0.189 1.00 0.00 N ATOM 420 CA ARG A 29 -19.591 -2.961 0.718 1.00 0.00 C ATOM 421 C ARG A 29 -21.030 -3.277 0.295 1.00 0.00 C ATOM 422 O ARG A 29 -21.953 -3.223 1.084 1.00 0.00 O ATOM 423 CB ARG A 29 -19.537 -2.509 2.199 1.00 0.00 C ATOM 424 CG ARG A 29 -18.114 -2.675 2.759 1.00 0.00 C ATOM 425 CD ARG A 29 -17.091 -1.932 1.876 1.00 0.00 C ATOM 426 NE ARG A 29 -16.811 -2.721 0.637 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.139 -3.849 0.685 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.726 -4.343 1.824 1.00 0.00 N ATOM 429 NH2 ARG A 29 -15.889 -4.494 -0.421 1.00 0.00 N ATOM 0 H ARG A 29 -18.224 -2.204 -0.729 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.982 -3.861 0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.847 -1.467 2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -20.238 -3.097 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -18.071 -2.289 3.777 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.858 -3.733 2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -17.476 -0.948 1.610 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.167 -1.773 2.432 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.148 -2.377 -0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.924 -3.851 2.695 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.206 -5.220 1.841 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.214 -4.122 -1.313 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.368 -5.370 -0.394 1.00 0.00 H new ATOM 443 N ASN A 30 -21.213 -3.627 -0.955 1.00 0.00 N ATOM 444 CA ASN A 30 -22.572 -3.979 -1.474 1.00 0.00 C ATOM 445 C ASN A 30 -22.404 -4.980 -2.620 1.00 0.00 C ATOM 446 O ASN A 30 -23.268 -5.133 -3.461 1.00 0.00 O ATOM 447 CB ASN A 30 -23.278 -2.719 -1.997 1.00 0.00 C ATOM 448 CG ASN A 30 -23.679 -1.828 -0.821 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.756 -1.192 -0.160 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.846 -1.710 -0.502 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.467 -3.684 -1.648 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.173 -4.412 -0.674 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.617 -2.173 -2.671 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.161 -2.997 -2.573 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -25.569 -2.209 -1.020 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -25.102 -1.112 0.284 1.00 0.00 H new ATOM 457 N LEU A 31 -21.290 -5.662 -2.657 1.00 0.00 N ATOM 458 CA LEU A 31 -21.049 -6.655 -3.744 1.00 0.00 C ATOM 459 C LEU A 31 -21.928 -7.889 -3.510 1.00 0.00 C ATOM 460 O LEU A 31 -23.011 -7.790 -2.967 1.00 0.00 O ATOM 461 CB LEU A 31 -19.561 -7.061 -3.745 1.00 0.00 C ATOM 462 CG LEU A 31 -18.665 -5.821 -3.583 1.00 0.00 C ATOM 463 CD1 LEU A 31 -17.197 -6.243 -3.722 1.00 0.00 C ATOM 464 CD2 LEU A 31 -19.002 -4.768 -4.657 1.00 0.00 C ATOM 0 H LEU A 31 -20.534 -5.573 -1.978 1.00 0.00 H new ATOM 0 HA LEU A 31 -21.301 -6.214 -4.709 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -19.369 -7.764 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -19.318 -7.573 -4.676 1.00 0.00 H new ATOM 0 HG LEU A 31 -18.837 -5.383 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.555 -5.369 -3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -16.954 -6.975 -2.951 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -17.037 -6.685 -4.705 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -18.359 -3.898 -4.528 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -18.841 -5.194 -5.647 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -20.045 -4.467 -4.557 1.00 0.00 H new