USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=1 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 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00371 X(o=-0.0037,f=0) USER MOD Single : A 30 ASN : amide:sc= -9.11! C(o=-9.1!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 9 10.868 -1.646 1.030 1.00 0.00 N ATOM 113 CA TRP A 9 10.099 -0.652 0.227 1.00 0.00 C ATOM 114 C TRP A 9 8.892 -1.318 -0.487 1.00 0.00 C ATOM 115 O TRP A 9 7.833 -0.732 -0.524 1.00 0.00 O ATOM 116 CB TRP A 9 11.063 0.001 -0.813 1.00 0.00 C ATOM 117 CG TRP A 9 11.168 1.480 -0.585 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.909 2.065 0.379 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.513 2.556 -1.307 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.760 3.439 0.283 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.910 3.787 -0.739 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.627 2.581 -2.393 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.446 5.001 -1.228 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.153 3.806 -2.891 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.566 5.013 -2.307 1.00 0.00 C ATOM 0 HA TRP A 9 9.697 0.113 0.891 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.050 -0.454 -0.737 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.700 -0.191 -1.823 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.518 1.547 1.106 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.224 4.110 0.896 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.308 1.655 -2.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.765 5.928 -0.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.468 3.819 -3.726 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.201 5.953 -2.695 1.00 0.00 H new ATOM 136 N PRO A 10 9.069 -2.493 -1.066 1.00 0.00 N ATOM 137 CA PRO A 10 7.966 -3.153 -1.797 1.00 0.00 C ATOM 138 C PRO A 10 6.695 -3.261 -0.933 1.00 0.00 C ATOM 139 O PRO A 10 5.608 -2.992 -1.406 1.00 0.00 O ATOM 140 CB PRO A 10 8.539 -4.540 -2.201 1.00 0.00 C ATOM 141 CG PRO A 10 10.083 -4.441 -2.024 1.00 0.00 C ATOM 142 CD PRO A 10 10.340 -3.260 -1.056 1.00 0.00 C ATOM 0 HA PRO A 10 7.648 -2.585 -2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.125 -5.330 -1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.280 -4.783 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.487 -5.369 -1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.573 -4.271 -2.983 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.583 -3.613 -0.054 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.177 -2.647 -1.390 1.00 0.00 H new ATOM 150 N TRP A 11 6.802 -3.644 0.319 1.00 0.00 N ATOM 151 CA TRP A 11 5.566 -3.745 1.155 1.00 0.00 C ATOM 152 C TRP A 11 5.052 -2.322 1.447 1.00 0.00 C ATOM 153 O TRP A 11 3.866 -2.082 1.516 1.00 0.00 O ATOM 154 CB TRP A 11 5.880 -4.508 2.470 1.00 0.00 C ATOM 155 CG TRP A 11 6.398 -3.565 3.502 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.692 -3.384 3.827 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.631 -2.649 4.321 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.769 -2.400 4.794 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.518 -1.920 5.137 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.259 -2.388 4.430 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.053 -0.957 6.032 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.793 -1.423 5.330 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.688 -0.708 6.128 1.00 0.00 C ATOM 0 H TRP A 11 7.674 -3.886 0.789 1.00 0.00 H new ATOM 0 HA TRP A 11 4.793 -4.300 0.624 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.980 -5.001 2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.616 -5.289 2.279 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.529 -3.918 3.403 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.642 -2.068 5.205 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.558 -2.934 3.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.749 -0.407 6.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.733 -1.230 5.408 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.321 0.037 6.819 1.00 0.00 H new ATOM 174 N LEU A 12 5.953 -1.391 1.636 1.00 0.00 N ATOM 175 CA LEU A 12 5.542 0.015 1.942 1.00 0.00 C ATOM 176 C LEU A 12 4.905 0.633 0.694 1.00 0.00 C ATOM 177 O LEU A 12 3.804 1.143 0.734 1.00 0.00 O ATOM 178 CB LEU A 12 6.791 0.817 2.365 1.00 0.00 C ATOM 179 CG LEU A 12 6.399 2.130 3.076 1.00 0.00 C ATOM 180 CD1 LEU A 12 7.666 2.783 3.653 1.00 0.00 C ATOM 181 CD2 LEU A 12 5.702 3.111 2.098 1.00 0.00 C ATOM 0 H LEU A 12 6.960 -1.544 1.591 1.00 0.00 H new ATOM 0 HA LEU A 12 4.815 0.033 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.407 0.211 3.029 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.396 1.043 1.487 1.00 0.00 H new ATOM 0 HG LEU A 12 5.696 1.899 3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.399 3.712 4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.133 2.104 4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.365 2.997 2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.438 4.026 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.379 3.349 1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.799 2.648 1.701 1.00 0.00 H new ATOM 193 N CYS A 13 5.575 0.565 -0.425 1.00 0.00 N ATOM 194 CA CYS A 13 4.994 1.129 -1.681 1.00 0.00 C ATOM 195 C CYS A 13 3.599 0.538 -1.880 1.00 0.00 C ATOM 196 O CYS A 13 2.660 1.226 -2.229 1.00 0.00 O ATOM 197 CB CYS A 13 5.883 0.760 -2.870 1.00 0.00 C ATOM 198 SG CYS A 13 5.221 1.516 -4.375 1.00 0.00 S ATOM 0 H CYS A 13 6.499 0.144 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 13 4.932 2.215 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.903 1.103 -2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.926 -0.323 -2.983 1.00 0.00 H new ATOM 0 HG CYS A 13 5.977 1.205 -5.386 1.00 0.00 H new ATOM 204 N ALA A 14 3.456 -0.733 -1.625 1.00 0.00 N ATOM 205 CA ALA A 14 2.122 -1.372 -1.761 1.00 0.00 C ATOM 206 C ALA A 14 1.221 -0.838 -0.648 1.00 0.00 C ATOM 207 O ALA A 14 0.054 -0.599 -0.843 1.00 0.00 O ATOM 208 CB ALA A 14 2.264 -2.890 -1.619 1.00 0.00 C ATOM 0 H ALA A 14 4.208 -1.355 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 14 1.693 -1.146 -2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.285 -3.358 -1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.928 -3.268 -2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.681 -3.126 -0.640 1.00 0.00 H new ATOM 214 N ALA A 15 1.764 -0.648 0.521 1.00 0.00 N ATOM 215 CA ALA A 15 0.950 -0.127 1.654 1.00 0.00 C ATOM 216 C ALA A 15 0.370 1.241 1.278 1.00 0.00 C ATOM 217 O ALA A 15 -0.680 1.632 1.746 1.00 0.00 O ATOM 218 CB ALA A 15 1.838 0.005 2.899 1.00 0.00 C ATOM 0 H ALA A 15 2.743 -0.832 0.742 1.00 0.00 H new ATOM 0 HA ALA A 15 0.132 -0.815 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.245 0.386 3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.244 -0.972 3.161 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.656 0.694 2.691 1.00 0.00 H new ATOM 224 N ALA A 16 1.056 1.974 0.443 1.00 0.00 N ATOM 225 CA ALA A 16 0.561 3.324 0.040 1.00 0.00 C ATOM 226 C ALA A 16 -0.647 3.187 -0.892 1.00 0.00 C ATOM 227 O ALA A 16 -1.697 3.744 -0.642 1.00 0.00 O ATOM 228 CB ALA A 16 1.679 4.075 -0.686 1.00 0.00 C ATOM 0 H ALA A 16 1.942 1.696 0.020 1.00 0.00 H new ATOM 0 HA ALA A 16 0.261 3.875 0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.322 5.061 -0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.536 4.184 -0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.977 3.516 -1.573 1.00 0.00 H new ATOM 234 N GLN A 17 -0.512 2.456 -1.965 1.00 0.00 N ATOM 235 CA GLN A 17 -1.661 2.295 -2.905 1.00 0.00 C ATOM 236 C GLN A 17 -2.761 1.490 -2.222 1.00 0.00 C ATOM 237 O GLN A 17 -3.923 1.834 -2.276 1.00 0.00 O ATOM 238 CB GLN A 17 -1.198 1.563 -4.166 1.00 0.00 C ATOM 239 CG GLN A 17 -0.091 2.370 -4.847 1.00 0.00 C ATOM 240 CD GLN A 17 0.458 1.580 -6.037 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.357 2.014 -7.167 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.038 0.431 -5.828 1.00 0.00 N ATOM 0 H GLN A 17 0.341 1.964 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.044 3.277 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.832 0.569 -3.909 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.036 1.427 -4.849 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.481 3.331 -5.183 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.709 2.582 -4.137 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.122 0.067 -4.879 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.407 -0.104 -6.614 1.00 0.00 H new ATOM 251 N VAL A 18 -2.401 0.424 -1.563 1.00 0.00 N ATOM 252 CA VAL A 18 -3.417 -0.407 -0.854 1.00 0.00 C ATOM 253 C VAL A 18 -4.217 0.499 0.093 1.00 0.00 C ATOM 254 O VAL A 18 -5.382 0.271 0.350 1.00 0.00 O ATOM 255 CB VAL A 18 -2.691 -1.526 -0.071 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.664 -2.232 0.893 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.122 -2.554 -1.066 1.00 0.00 C ATOM 0 H VAL A 18 -1.441 0.090 -1.484 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.105 -0.870 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.883 -1.082 0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.135 -3.016 1.435 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.064 -1.507 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.483 -2.673 0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.609 -3.345 -0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.936 -2.985 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.418 -2.061 -1.736 1.00 0.00 H new ATOM 267 N ALA A 19 -3.601 1.536 0.598 1.00 0.00 N ATOM 268 CA ALA A 19 -4.326 2.466 1.509 1.00 0.00 C ATOM 269 C ALA A 19 -5.319 3.295 0.691 1.00 0.00 C ATOM 270 O ALA A 19 -6.401 3.610 1.146 1.00 0.00 O ATOM 271 CB ALA A 19 -3.323 3.399 2.192 1.00 0.00 C ATOM 0 H ALA A 19 -2.627 1.778 0.418 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.861 1.894 2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.854 4.079 2.858 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.611 2.808 2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.789 3.975 1.436 1.00 0.00 H new ATOM 277 N ALA A 20 -4.961 3.655 -0.517 1.00 0.00 N ATOM 278 CA ALA A 20 -5.886 4.466 -1.363 1.00 0.00 C ATOM 279 C ALA A 20 -7.009 3.574 -1.899 1.00 0.00 C ATOM 280 O ALA A 20 -8.176 3.888 -1.777 1.00 0.00 O ATOM 281 CB ALA A 20 -5.107 5.059 -2.541 1.00 0.00 C ATOM 0 H ALA A 20 -4.068 3.422 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.315 5.268 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.780 5.652 -3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.306 5.695 -2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.680 4.253 -3.138 1.00 0.00 H new ATOM 287 N LEU A 21 -6.665 2.464 -2.492 1.00 0.00 N ATOM 288 CA LEU A 21 -7.709 1.552 -3.037 1.00 0.00 C ATOM 289 C LEU A 21 -8.622 1.096 -1.887 1.00 0.00 C ATOM 290 O LEU A 21 -9.827 1.197 -1.959 1.00 0.00 O ATOM 291 CB LEU A 21 -7.009 0.338 -3.699 1.00 0.00 C ATOM 292 CG LEU A 21 -7.862 -0.246 -4.839 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.170 -1.495 -5.397 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.260 -0.620 -4.319 1.00 0.00 C ATOM 0 H LEU A 21 -5.704 2.149 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.317 2.061 -3.785 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.038 0.643 -4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.824 -0.431 -2.949 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.968 0.501 -5.626 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.770 -1.913 -6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.185 -1.226 -5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.062 -2.236 -4.605 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.854 -1.032 -5.135 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.167 -1.363 -3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.752 0.270 -3.926 1.00 0.00 H new ATOM 306 N ALA A 22 -8.050 0.602 -0.823 1.00 0.00 N ATOM 307 CA ALA A 22 -8.874 0.142 0.332 1.00 0.00 C ATOM 308 C ALA A 22 -9.828 1.259 0.776 1.00 0.00 C ATOM 309 O ALA A 22 -10.940 1.002 1.191 1.00 0.00 O ATOM 310 CB ALA A 22 -7.952 -0.232 1.494 1.00 0.00 C ATOM 0 H ALA A 22 -7.043 0.497 -0.703 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.459 -0.727 0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.551 -0.569 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.281 -1.033 1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.366 0.639 1.788 1.00 0.00 H new ATOM 316 N ALA A 23 -9.405 2.492 0.696 1.00 0.00 N ATOM 317 CA ALA A 23 -10.295 3.613 1.120 1.00 0.00 C ATOM 318 C ALA A 23 -11.486 3.713 0.163 1.00 0.00 C ATOM 319 O ALA A 23 -12.628 3.700 0.574 1.00 0.00 O ATOM 320 CB ALA A 23 -9.510 4.926 1.092 1.00 0.00 C ATOM 0 H ALA A 23 -8.485 2.772 0.357 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.656 3.425 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.159 5.745 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.662 4.858 1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.148 5.112 0.081 1.00 0.00 H new ATOM 326 N TRP A 24 -11.226 3.801 -1.113 1.00 0.00 N ATOM 327 CA TRP A 24 -12.333 3.890 -2.101 1.00 0.00 C ATOM 328 C TRP A 24 -13.213 2.646 -1.972 1.00 0.00 C ATOM 329 O TRP A 24 -14.418 2.722 -1.830 1.00 0.00 O ATOM 330 CB TRP A 24 -11.722 3.943 -3.502 1.00 0.00 C ATOM 331 CG TRP A 24 -12.804 3.975 -4.522 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.378 5.088 -4.979 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.449 2.869 -5.201 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.337 4.754 -5.919 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.417 3.386 -6.090 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.280 1.484 -5.132 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.195 2.548 -6.889 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.058 0.632 -5.930 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.014 1.163 -6.810 1.00 0.00 C ATOM 0 H TRP A 24 -10.288 3.815 -1.514 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.937 4.780 -1.924 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.091 4.826 -3.600 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.083 3.075 -3.663 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.133 6.092 -4.665 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.911 5.431 -6.421 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.545 1.066 -4.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.930 2.964 -7.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -13.921 -0.437 -5.867 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.609 0.504 -7.425 1.00 0.00 H new ATOM 350 N LEU A 25 -12.598 1.505 -2.021 1.00 0.00 N ATOM 351 CA LEU A 25 -13.339 0.219 -1.906 1.00 0.00 C ATOM 352 C LEU A 25 -14.203 0.238 -0.643 1.00 0.00 C ATOM 353 O LEU A 25 -15.244 -0.385 -0.581 1.00 0.00 O ATOM 354 CB LEU A 25 -12.309 -0.922 -1.839 1.00 0.00 C ATOM 355 CG LEU A 25 -12.995 -2.299 -1.537 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.351 -3.409 -2.381 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.834 -2.675 -0.051 1.00 0.00 C ATOM 0 H LEU A 25 -11.590 1.404 -2.139 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.993 0.073 -2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.770 -0.983 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.573 -0.704 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.053 -2.202 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.836 -4.360 -2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.469 -3.176 -3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.290 -3.479 -2.141 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.317 -3.634 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.774 -2.749 0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.296 -1.908 0.571 1.00 0.00 H new ATOM 369 N LEU A 26 -13.783 0.958 0.361 1.00 0.00 N ATOM 370 CA LEU A 26 -14.583 1.031 1.616 1.00 0.00 C ATOM 371 C LEU A 26 -15.974 1.598 1.276 1.00 0.00 C ATOM 372 O LEU A 26 -16.941 1.378 1.978 1.00 0.00 O ATOM 373 CB LEU A 26 -13.845 1.950 2.627 1.00 0.00 C ATOM 374 CG LEU A 26 -14.035 1.461 4.077 1.00 0.00 C ATOM 375 CD1 LEU A 26 -13.317 2.425 5.028 1.00 0.00 C ATOM 376 CD2 LEU A 26 -15.533 1.398 4.432 1.00 0.00 C ATOM 0 H LEU A 26 -12.919 1.500 0.366 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.701 0.044 2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.782 1.977 2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.219 2.970 2.534 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.614 0.460 4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.447 2.086 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.255 2.451 4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.738 3.424 4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.649 1.051 5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.973 2.390 4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.038 0.708 3.756 1.00 0.00 H new ATOM 388 N GLY A 27 -16.069 2.335 0.202 1.00 0.00 N ATOM 389 CA GLY A 27 -17.382 2.930 -0.187 1.00 0.00 C ATOM 390 C GLY A 27 -18.330 1.841 -0.695 1.00 0.00 C ATOM 391 O GLY A 27 -19.510 1.853 -0.408 1.00 0.00 O ATOM 0 H GLY A 27 -15.293 2.551 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.826 3.438 0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.233 3.682 -0.962 1.00 0.00 H new ATOM 395 N ARG A 28 -17.832 0.905 -1.458 1.00 0.00 N ATOM 396 CA ARG A 28 -18.720 -0.170 -1.988 1.00 0.00 C ATOM 397 C ARG A 28 -19.404 -0.908 -0.835 1.00 0.00 C ATOM 398 O ARG A 28 -20.360 -0.433 -0.255 1.00 0.00 O ATOM 399 CB ARG A 28 -17.897 -1.173 -2.811 1.00 0.00 C ATOM 400 CG ARG A 28 -17.385 -0.521 -4.104 1.00 0.00 C ATOM 401 CD ARG A 28 -16.820 -1.607 -5.035 1.00 0.00 C ATOM 402 NE ARG A 28 -16.018 -2.578 -4.230 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.345 -3.545 -4.813 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.374 -3.694 -6.114 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.640 -4.376 -4.091 1.00 0.00 N ATOM 0 H ARG A 28 -16.853 0.838 -1.736 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.478 0.289 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.054 -1.532 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.509 -2.042 -3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.195 0.013 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.613 0.213 -3.873 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.633 -2.124 -5.545 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.197 -1.154 -5.806 1.00 0.00 H new ATOM 0 HE ARG A 28 -15.993 -2.489 -3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -15.924 -3.055 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.847 -4.449 -6.553 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.613 -4.274 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.117 -5.127 -4.542 1.00 0.00 H new ATOM 419 N ARG A 29 -18.928 -2.086 -0.534 1.00 0.00 N ATOM 420 CA ARG A 29 -19.538 -2.912 0.552 1.00 0.00 C ATOM 421 C ARG A 29 -21.026 -3.098 0.242 1.00 0.00 C ATOM 422 O ARG A 29 -21.890 -2.770 1.031 1.00 0.00 O ATOM 423 CB ARG A 29 -19.345 -2.225 1.923 1.00 0.00 C ATOM 424 CG ARG A 29 -17.945 -2.536 2.473 1.00 0.00 C ATOM 425 CD ARG A 29 -16.860 -2.075 1.483 1.00 0.00 C ATOM 426 NE ARG A 29 -16.757 -3.042 0.346 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.259 -4.244 0.517 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.879 -4.657 1.700 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.152 -5.047 -0.506 1.00 0.00 N ATOM 0 H ARG A 29 -18.131 -2.519 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 29 -19.050 -3.886 0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.474 -1.147 1.821 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -20.105 -2.572 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.806 -2.037 3.432 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.849 -3.607 2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -17.100 -1.081 1.105 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.900 -1.998 1.993 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.080 -2.762 -0.580 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.968 -4.041 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.494 -5.595 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.454 -4.739 -1.430 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.766 -5.983 -0.382 1.00 0.00 H new ATOM 443 N ASN A 30 -21.318 -3.621 -0.918 1.00 0.00 N ATOM 444 CA ASN A 30 -22.738 -3.840 -1.326 1.00 0.00 C ATOM 445 C ASN A 30 -22.784 -4.966 -2.357 1.00 0.00 C ATOM 446 O ASN A 30 -23.769 -5.159 -3.043 1.00 0.00 O ATOM 447 CB ASN A 30 -23.281 -2.554 -1.951 1.00 0.00 C ATOM 448 CG ASN A 30 -22.339 -2.103 -3.070 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.770 -1.865 -4.181 1.00 0.00 O ATOM 450 ND2 ASN A 30 -21.062 -1.976 -2.824 1.00 0.00 N ATOM 0 H ASN A 30 -20.626 -3.910 -1.609 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.343 -4.108 -0.459 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.282 -2.723 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -23.365 -1.775 -1.194 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -20.427 -1.677 -3.564 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -20.700 -2.176 -1.892 1.00 0.00 H new ATOM 457 N LEU A 31 -21.719 -5.712 -2.471 1.00 0.00 N ATOM 458 CA LEU A 31 -21.684 -6.829 -3.456 1.00 0.00 C ATOM 459 C LEU A 31 -22.630 -7.943 -2.992 1.00 0.00 C ATOM 460 O LEU A 31 -22.783 -8.181 -1.811 1.00 0.00 O ATOM 461 CB LEU A 31 -20.249 -7.373 -3.562 1.00 0.00 C ATOM 462 CG LEU A 31 -19.244 -6.218 -3.703 1.00 0.00 C ATOM 463 CD1 LEU A 31 -17.840 -6.799 -3.911 1.00 0.00 C ATOM 464 CD2 LEU A 31 -19.615 -5.321 -4.901 1.00 0.00 C ATOM 0 H LEU A 31 -20.868 -5.595 -1.921 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.003 -6.468 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.011 -7.964 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -20.169 -8.039 -4.421 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.267 -5.613 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -17.121 -5.986 -4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.571 -7.417 -3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -17.828 -7.408 -4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -18.893 -4.509 -4.985 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -19.604 -5.913 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -20.611 -4.906 -4.750 1.00 0.00 H new