USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 193 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 22 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 29 LYS NZ :NH3+ -160:sc= -0.122 (180deg=-0.927) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= 0.25 F(o=-1.5!,f=0.25) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.812 1.727 -2.962 1.00 43.44 N ATOM 45 CA PHE A 5 -20.103 2.305 -1.834 1.00 23.35 C ATOM 46 C PHE A 5 -19.251 1.251 -1.124 1.00 3.45 C ATOM 47 O PHE A 5 -18.297 1.587 -0.424 1.00 11.11 O ATOM 48 CB PHE A 5 -21.160 2.830 -0.860 1.00 21.15 C ATOM 49 CG PHE A 5 -21.691 4.221 -1.210 1.00 22.10 C ATOM 50 CD1 PHE A 5 -20.833 5.273 -1.306 1.00 33.51 C ATOM 51 CD2 PHE A 5 -23.020 4.407 -1.425 1.00 62.44 C ATOM 52 CE1 PHE A 5 -21.327 6.564 -1.631 1.00 1.21 C ATOM 53 CE2 PHE A 5 -23.514 5.699 -1.750 1.00 54.34 C ATOM 54 CZ PHE A 5 -22.656 6.750 -1.845 1.00 61.13 C ATOM 0 HA PHE A 5 -19.440 3.098 -2.179 1.00 23.35 H new ATOM 0 HB2 PHE A 5 -21.995 2.130 -0.833 1.00 21.15 H new ATOM 0 HB3 PHE A 5 -20.734 2.857 0.143 1.00 21.15 H new ATOM 0 HD1 PHE A 5 -19.777 5.126 -1.135 1.00 33.51 H new ATOM 0 HD2 PHE A 5 -23.701 3.572 -1.349 1.00 62.44 H new ATOM 0 HE1 PHE A 5 -20.646 7.399 -1.708 1.00 1.21 H new ATOM 0 HE2 PHE A 5 -24.570 5.846 -1.921 1.00 54.34 H new ATOM 0 HZ PHE A 5 -23.031 7.733 -2.091 1.00 61.13 H new ATOM 64 N GLY A 6 -19.626 -0.004 -1.328 1.00 64.43 N ATOM 65 CA GLY A 6 -18.909 -1.109 -0.717 1.00 50.15 C ATOM 66 C GLY A 6 -17.507 -1.250 -1.313 1.00 61.31 C ATOM 67 O GLY A 6 -16.518 -1.282 -0.582 1.00 61.23 O ATOM 0 H GLY A 6 -20.418 -0.279 -1.909 1.00 64.43 H new ATOM 0 HA2 GLY A 6 -18.836 -0.949 0.359 1.00 50.15 H new ATOM 0 HA3 GLY A 6 -19.466 -2.034 -0.865 1.00 50.15 H new ATOM 71 N LEU A 7 -17.467 -1.331 -2.635 1.00 30.33 N ATOM 72 CA LEU A 7 -16.202 -1.468 -3.338 1.00 54.23 C ATOM 73 C LEU A 7 -15.264 -0.337 -2.915 1.00 24.45 C ATOM 74 O LEU A 7 -14.043 -0.491 -2.952 1.00 74.10 O ATOM 75 CB LEU A 7 -16.435 -1.542 -4.848 1.00 32.14 C ATOM 76 CG LEU A 7 -15.207 -1.872 -5.701 1.00 14.41 C ATOM 77 CD1 LEU A 7 -15.316 -3.275 -6.300 1.00 34.13 C ATOM 78 CD2 LEU A 7 -14.983 -0.805 -6.775 1.00 55.34 C ATOM 0 H LEU A 7 -18.289 -1.304 -3.238 1.00 30.33 H new ATOM 0 HA LEU A 7 -15.714 -2.405 -3.067 1.00 54.23 H new ATOM 0 HB2 LEU A 7 -17.200 -2.294 -5.041 1.00 32.14 H new ATOM 0 HB3 LEU A 7 -16.838 -0.585 -5.181 1.00 32.14 H new ATOM 0 HG LEU A 7 -14.330 -1.866 -5.054 1.00 14.41 H new ATOM 0 HD11 LEU A 7 -14.431 -3.484 -6.901 1.00 34.13 H new ATOM 0 HD12 LEU A 7 -15.391 -4.009 -5.497 1.00 34.13 H new ATOM 0 HD13 LEU A 7 -16.204 -3.334 -6.929 1.00 34.13 H new ATOM 0 HD21 LEU A 7 -14.105 -1.063 -7.367 1.00 55.34 H new ATOM 0 HD22 LEU A 7 -15.857 -0.754 -7.425 1.00 55.34 H new ATOM 0 HD23 LEU A 7 -14.828 0.163 -6.299 1.00 55.34 H new ATOM 90 N LEU A 8 -15.867 0.775 -2.522 1.00 2.22 N ATOM 91 CA LEU A 8 -15.100 1.931 -2.092 1.00 64.11 C ATOM 92 C LEU A 8 -14.311 1.575 -0.831 1.00 11.32 C ATOM 93 O LEU A 8 -13.124 1.882 -0.728 1.00 33.50 O ATOM 94 CB LEU A 8 -16.012 3.148 -1.924 1.00 73.45 C ATOM 95 CG LEU A 8 -15.687 4.358 -2.802 1.00 14.41 C ATOM 96 CD1 LEU A 8 -15.744 3.990 -4.286 1.00 54.32 C ATOM 97 CD2 LEU A 8 -16.601 5.538 -2.468 1.00 45.10 C ATOM 0 H LEU A 8 -16.879 0.900 -2.492 1.00 2.22 H new ATOM 0 HA LEU A 8 -14.373 2.210 -2.855 1.00 64.11 H new ATOM 0 HB2 LEU A 8 -17.037 2.840 -2.130 1.00 73.45 H new ATOM 0 HB3 LEU A 8 -15.977 3.462 -0.881 1.00 73.45 H new ATOM 0 HG LEU A 8 -14.665 4.671 -2.588 1.00 14.41 H new ATOM 0 HD11 LEU A 8 -15.509 4.868 -4.888 1.00 54.32 H new ATOM 0 HD12 LEU A 8 -15.019 3.203 -4.494 1.00 54.32 H new ATOM 0 HD13 LEU A 8 -16.745 3.637 -4.535 1.00 54.32 H new ATOM 0 HD21 LEU A 8 -16.349 6.385 -3.106 1.00 45.10 H new ATOM 0 HD22 LEU A 8 -17.639 5.253 -2.636 1.00 45.10 H new ATOM 0 HD23 LEU A 8 -16.466 5.818 -1.423 1.00 45.10 H new ATOM 109 N GLY A 9 -15.002 0.932 0.098 1.00 52.24 N ATOM 110 CA GLY A 9 -14.382 0.531 1.349 1.00 12.10 C ATOM 111 C GLY A 9 -13.168 -0.366 1.096 1.00 65.02 C ATOM 112 O GLY A 9 -12.204 -0.342 1.861 1.00 62.54 O ATOM 0 H GLY A 9 -15.986 0.679 0.009 1.00 52.24 H new ATOM 0 HA2 GLY A 9 -14.075 1.416 1.907 1.00 12.10 H new ATOM 0 HA3 GLY A 9 -15.108 0.001 1.966 1.00 12.10 H new ATOM 116 N PHE A 10 -13.254 -1.134 0.021 1.00 14.04 N ATOM 117 CA PHE A 10 -12.174 -2.037 -0.343 1.00 4.30 C ATOM 118 C PHE A 10 -11.079 -1.297 -1.115 1.00 73.03 C ATOM 119 O PHE A 10 -9.906 -1.657 -1.034 1.00 50.43 O ATOM 120 CB PHE A 10 -12.777 -3.116 -1.243 1.00 71.02 C ATOM 121 CG PHE A 10 -11.854 -3.568 -2.377 1.00 61.33 C ATOM 122 CD1 PHE A 10 -12.028 -3.076 -3.633 1.00 5.41 C ATOM 123 CD2 PHE A 10 -10.860 -4.462 -2.129 1.00 72.24 C ATOM 124 CE1 PHE A 10 -11.172 -3.495 -4.685 1.00 10.32 C ATOM 125 CE2 PHE A 10 -10.004 -4.882 -3.181 1.00 63.34 C ATOM 126 CZ PHE A 10 -10.177 -4.389 -4.437 1.00 13.40 C ATOM 0 H PHE A 10 -14.055 -1.150 -0.611 1.00 14.04 H new ATOM 0 HA PHE A 10 -11.725 -2.462 0.555 1.00 4.30 H new ATOM 0 HB2 PHE A 10 -13.036 -3.981 -0.632 1.00 71.02 H new ATOM 0 HB3 PHE A 10 -13.705 -2.739 -1.672 1.00 71.02 H new ATOM 0 HD1 PHE A 10 -12.818 -2.366 -3.830 1.00 5.41 H new ATOM 0 HD2 PHE A 10 -10.722 -4.853 -1.132 1.00 72.24 H new ATOM 0 HE1 PHE A 10 -11.311 -3.104 -5.682 1.00 10.32 H new ATOM 0 HE2 PHE A 10 -9.215 -5.593 -2.984 1.00 63.34 H new ATOM 0 HZ PHE A 10 -9.525 -4.707 -5.237 1.00 13.40 H new ATOM 136 N LEU A 11 -11.502 -0.278 -1.849 1.00 0.42 N ATOM 137 CA LEU A 11 -10.573 0.514 -2.635 1.00 23.12 C ATOM 138 C LEU A 11 -9.637 1.277 -1.695 1.00 70.54 C ATOM 139 O LEU A 11 -8.450 1.428 -1.982 1.00 61.22 O ATOM 140 CB LEU A 11 -11.330 1.414 -3.612 1.00 65.54 C ATOM 141 CG LEU A 11 -10.468 2.233 -4.576 1.00 45.31 C ATOM 142 CD1 LEU A 11 -10.106 3.591 -3.969 1.00 10.02 C ATOM 143 CD2 LEU A 11 -9.227 1.448 -5.004 1.00 24.43 C ATOM 0 H LEU A 11 -12.476 0.017 -1.915 1.00 0.42 H new ATOM 0 HA LEU A 11 -9.948 -0.133 -3.251 1.00 23.12 H new ATOM 0 HB2 LEU A 11 -12.006 0.792 -4.199 1.00 65.54 H new ATOM 0 HB3 LEU A 11 -11.949 2.102 -3.036 1.00 65.54 H new ATOM 0 HG LEU A 11 -11.052 2.427 -5.476 1.00 45.31 H new ATOM 0 HD11 LEU A 11 -9.493 4.153 -4.674 1.00 10.02 H new ATOM 0 HD12 LEU A 11 -11.018 4.149 -3.756 1.00 10.02 H new ATOM 0 HD13 LEU A 11 -9.549 3.439 -3.045 1.00 10.02 H new ATOM 0 HD21 LEU A 11 -8.632 2.053 -5.689 1.00 24.43 H new ATOM 0 HD22 LEU A 11 -8.631 1.202 -4.125 1.00 24.43 H new ATOM 0 HD23 LEU A 11 -9.532 0.529 -5.504 1.00 24.43 H new ATOM 155 N ALA A 12 -10.207 1.739 -0.591 1.00 60.10 N ATOM 156 CA ALA A 12 -9.438 2.482 0.392 1.00 51.43 C ATOM 157 C ALA A 12 -8.325 1.590 0.944 1.00 22.31 C ATOM 158 O ALA A 12 -7.298 2.086 1.407 1.00 64.44 O ATOM 159 CB ALA A 12 -10.373 2.994 1.490 1.00 52.52 C ATOM 0 H ALA A 12 -11.192 1.613 -0.356 1.00 60.10 H new ATOM 0 HA ALA A 12 -8.966 3.351 -0.067 1.00 51.43 H new ATOM 0 HB1 ALA A 12 -9.796 3.552 2.228 1.00 52.52 H new ATOM 0 HB2 ALA A 12 -11.127 3.646 1.050 1.00 52.52 H new ATOM 0 HB3 ALA A 12 -10.862 2.149 1.975 1.00 52.52 H new ATOM 165 N ALA A 13 -8.565 0.289 0.877 1.00 20.21 N ATOM 166 CA ALA A 13 -7.595 -0.677 1.363 1.00 12.44 C ATOM 167 C ALA A 13 -6.420 -0.749 0.386 1.00 33.35 C ATOM 168 O ALA A 13 -5.314 -1.135 0.766 1.00 45.44 O ATOM 169 CB ALA A 13 -8.277 -2.033 1.558 1.00 62.31 C ATOM 0 H ALA A 13 -9.418 -0.119 0.493 1.00 20.21 H new ATOM 0 HA ALA A 13 -7.200 -0.370 2.331 1.00 12.44 H new ATOM 0 HB1 ALA A 13 -7.549 -2.757 1.923 1.00 62.31 H new ATOM 0 HB2 ALA A 13 -9.084 -1.933 2.284 1.00 62.31 H new ATOM 0 HB3 ALA A 13 -8.684 -2.375 0.607 1.00 62.31 H new ATOM 289 N GLU A 21 12.974 1.526 -0.392 1.00 72.02 N ATOM 290 CA GLU A 21 12.978 1.143 -1.793 1.00 71.30 C ATOM 291 C GLU A 21 13.438 -0.308 -1.947 1.00 52.23 C ATOM 292 O GLU A 21 12.903 -1.048 -2.770 1.00 35.23 O ATOM 293 CB GLU A 21 13.858 2.086 -2.616 1.00 44.15 C ATOM 294 CG GLU A 21 13.218 3.472 -2.730 1.00 1.23 C ATOM 295 CD GLU A 21 13.882 4.293 -3.837 1.00 24.42 C ATOM 296 OE1 GLU A 21 15.105 4.206 -4.026 1.00 54.34 O ATOM 297 OE2 GLU A 21 13.081 5.043 -4.516 1.00 20.52 O ATOM 0 HA GLU A 21 11.960 1.223 -2.173 1.00 71.30 H new ATOM 0 HB2 GLU A 21 14.840 2.172 -2.151 1.00 44.15 H new ATOM 0 HB3 GLU A 21 14.012 1.669 -3.611 1.00 44.15 H new ATOM 0 HG2 GLU A 21 12.153 3.369 -2.938 1.00 1.23 H new ATOM 0 HG3 GLU A 21 13.308 3.997 -1.779 1.00 1.23 H new ATOM 305 N GLN A 22 14.424 -0.671 -1.140 1.00 42.01 N ATOM 306 CA GLN A 22 14.962 -2.020 -1.175 1.00 63.32 C ATOM 307 C GLN A 22 13.882 -3.032 -0.786 1.00 22.55 C ATOM 308 O GLN A 22 13.775 -4.094 -1.397 1.00 31.21 O ATOM 309 CB GLN A 22 16.186 -2.147 -0.264 1.00 63.25 C ATOM 310 CG GLN A 22 17.477 -2.191 -1.084 1.00 53.13 C ATOM 311 CD GLN A 22 18.633 -2.752 -0.254 1.00 25.42 C ATOM 312 OE1 GLN A 22 18.637 -2.704 0.965 1.00 33.25 O ATOM 313 NE2 GLN A 22 19.611 -3.285 -0.981 1.00 4.22 N ATOM 0 H GLN A 22 14.864 -0.054 -0.458 1.00 42.01 H new ATOM 0 HA GLN A 22 15.285 -2.235 -2.194 1.00 63.32 H new ATOM 0 HB2 GLN A 22 16.218 -1.305 0.427 1.00 63.25 H new ATOM 0 HB3 GLN A 22 16.103 -3.051 0.339 1.00 63.25 H new ATOM 0 HG2 GLN A 22 17.328 -2.807 -1.971 1.00 53.13 H new ATOM 0 HG3 GLN A 22 17.726 -1.188 -1.431 1.00 53.13 H new ATOM 0 HE21 GLN A 22 19.544 -3.292 -1.999 1.00 4.22 H new ATOM 0 HE22 GLN A 22 20.428 -3.686 -0.521 1.00 4.22 H new ATOM 322 N GLU A 23 13.111 -2.667 0.226 1.00 1.44 N ATOM 323 CA GLU A 23 12.043 -3.530 0.703 1.00 1.34 C ATOM 324 C GLU A 23 10.946 -3.651 -0.356 1.00 64.30 C ATOM 325 O GLU A 23 10.330 -4.706 -0.499 1.00 51.53 O ATOM 326 CB GLU A 23 11.474 -3.016 2.027 1.00 73.55 C ATOM 327 CG GLU A 23 12.349 -3.448 3.205 1.00 34.10 C ATOM 328 CD GLU A 23 11.534 -4.236 4.233 1.00 3.22 C ATOM 329 OE1 GLU A 23 10.948 -3.639 5.148 1.00 42.02 O ATOM 330 OE2 GLU A 23 11.523 -5.514 4.058 1.00 24.42 O ATOM 0 H GLU A 23 13.204 -1.785 0.730 1.00 1.44 H new ATOM 0 HA GLU A 23 12.456 -4.522 0.884 1.00 1.34 H new ATOM 0 HB2 GLU A 23 11.406 -1.928 2.000 1.00 73.55 H new ATOM 0 HB3 GLU A 23 10.461 -3.395 2.163 1.00 73.55 H new ATOM 0 HG2 GLU A 23 13.175 -4.060 2.844 1.00 34.10 H new ATOM 0 HG3 GLU A 23 12.787 -2.569 3.679 1.00 34.10 H new ATOM 338 N LEU A 24 10.735 -2.556 -1.072 1.00 50.21 N ATOM 339 CA LEU A 24 9.723 -2.527 -2.113 1.00 70.43 C ATOM 340 C LEU A 24 10.169 -3.413 -3.278 1.00 41.12 C ATOM 341 O LEU A 24 9.385 -4.205 -3.796 1.00 72.33 O ATOM 342 CB LEU A 24 9.414 -1.084 -2.521 1.00 13.14 C ATOM 343 CG LEU A 24 8.326 -0.376 -1.711 1.00 21.14 C ATOM 344 CD1 LEU A 24 8.512 -0.620 -0.212 1.00 20.55 C ATOM 345 CD2 LEU A 24 8.276 1.115 -2.048 1.00 25.01 C ATOM 0 H LEU A 24 11.248 -1.683 -0.951 1.00 50.21 H new ATOM 0 HA LEU A 24 8.784 -2.937 -1.742 1.00 70.43 H new ATOM 0 HB2 LEU A 24 10.332 -0.502 -2.446 1.00 13.14 H new ATOM 0 HB3 LEU A 24 9.119 -1.079 -3.570 1.00 13.14 H new ATOM 0 HG LEU A 24 7.361 -0.801 -1.988 1.00 21.14 H new ATOM 0 HD11 LEU A 24 7.726 -0.106 0.341 1.00 20.55 H new ATOM 0 HD12 LEU A 24 8.459 -1.689 -0.008 1.00 20.55 H new ATOM 0 HD13 LEU A 24 9.484 -0.239 0.101 1.00 20.55 H new ATOM 0 HD21 LEU A 24 7.495 1.595 -1.459 1.00 25.01 H new ATOM 0 HD22 LEU A 24 9.238 1.573 -1.817 1.00 25.01 H new ATOM 0 HD23 LEU A 24 8.060 1.241 -3.109 1.00 25.01 H new ATOM 357 N LEU A 25 11.428 -3.249 -3.655 1.00 31.44 N ATOM 358 CA LEU A 25 11.989 -4.024 -4.748 1.00 63.41 C ATOM 359 C LEU A 25 11.779 -5.515 -4.472 1.00 4.22 C ATOM 360 O LEU A 25 11.370 -6.262 -5.359 1.00 14.25 O ATOM 361 CB LEU A 25 13.453 -3.642 -4.982 1.00 62.14 C ATOM 362 CG LEU A 25 13.727 -2.745 -6.191 1.00 20.03 C ATOM 363 CD1 LEU A 25 14.731 -1.645 -5.841 1.00 44.23 C ATOM 364 CD2 LEU A 25 14.181 -3.572 -7.395 1.00 54.21 C ATOM 0 H LEU A 25 12.076 -2.590 -3.223 1.00 31.44 H new ATOM 0 HA LEU A 25 11.472 -3.796 -5.680 1.00 63.41 H new ATOM 0 HB2 LEU A 25 13.824 -3.138 -4.089 1.00 62.14 H new ATOM 0 HB3 LEU A 25 14.033 -4.558 -5.095 1.00 62.14 H new ATOM 0 HG LEU A 25 12.795 -2.254 -6.470 1.00 20.03 H new ATOM 0 HD11 LEU A 25 14.908 -1.022 -6.718 1.00 44.23 H new ATOM 0 HD12 LEU A 25 14.331 -1.031 -5.034 1.00 44.23 H new ATOM 0 HD13 LEU A 25 15.670 -2.097 -5.522 1.00 44.23 H new ATOM 0 HD21 LEU A 25 14.369 -2.911 -8.241 1.00 54.21 H new ATOM 0 HD22 LEU A 25 15.096 -4.109 -7.144 1.00 54.21 H new ATOM 0 HD23 LEU A 25 13.402 -4.287 -7.660 1.00 54.21 H new ATOM 376 N GLU A 26 12.070 -5.901 -3.239 1.00 55.40 N ATOM 377 CA GLU A 26 11.918 -7.289 -2.834 1.00 4.30 C ATOM 378 C GLU A 26 10.444 -7.696 -2.879 1.00 51.02 C ATOM 379 O GLU A 26 10.105 -8.754 -3.408 1.00 12.24 O ATOM 380 CB GLU A 26 12.509 -7.521 -1.442 1.00 54.12 C ATOM 381 CG GLU A 26 13.997 -7.164 -1.411 1.00 54.32 C ATOM 382 CD GLU A 26 14.848 -8.393 -1.089 1.00 3.24 C ATOM 383 OE1 GLU A 26 15.131 -9.204 -1.984 1.00 5.34 O ATOM 384 OE2 GLU A 26 15.221 -8.491 0.143 1.00 72.25 O ATOM 0 H GLU A 26 12.410 -5.278 -2.507 1.00 55.40 H new ATOM 0 HA GLU A 26 12.469 -7.915 -3.536 1.00 4.30 H new ATOM 0 HB2 GLU A 26 11.972 -6.918 -0.710 1.00 54.12 H new ATOM 0 HB3 GLU A 26 12.376 -8.564 -1.156 1.00 54.12 H new ATOM 0 HG2 GLU A 26 14.296 -6.752 -2.375 1.00 54.32 H new ATOM 0 HG3 GLU A 26 14.173 -6.389 -0.665 1.00 54.32 H new ATOM 392 N LEU A 27 9.608 -6.836 -2.318 1.00 71.51 N ATOM 393 CA LEU A 27 8.178 -7.093 -2.289 1.00 53.43 C ATOM 394 C LEU A 27 7.662 -7.250 -3.720 1.00 70.24 C ATOM 395 O LEU A 27 6.689 -7.963 -3.959 1.00 0.11 O ATOM 396 CB LEU A 27 7.454 -6.007 -1.489 1.00 33.31 C ATOM 397 CG LEU A 27 6.471 -6.501 -0.425 1.00 60.24 C ATOM 398 CD1 LEU A 27 5.415 -7.421 -1.040 1.00 32.13 C ATOM 399 CD2 LEU A 27 7.209 -7.170 0.736 1.00 41.32 C ATOM 0 H LEU A 27 9.893 -5.960 -1.880 1.00 71.51 H new ATOM 0 HA LEU A 27 7.970 -8.030 -1.771 1.00 53.43 H new ATOM 0 HB2 LEU A 27 8.203 -5.382 -1.002 1.00 33.31 H new ATOM 0 HB3 LEU A 27 6.912 -5.369 -2.187 1.00 33.31 H new ATOM 0 HG LEU A 27 5.947 -5.637 -0.017 1.00 60.24 H new ATOM 0 HD11 LEU A 27 4.729 -7.758 -0.263 1.00 32.13 H new ATOM 0 HD12 LEU A 27 4.859 -6.877 -1.804 1.00 32.13 H new ATOM 0 HD13 LEU A 27 5.903 -8.284 -1.492 1.00 32.13 H new ATOM 0 HD21 LEU A 27 6.487 -7.512 1.478 1.00 41.32 H new ATOM 0 HD22 LEU A 27 7.777 -8.022 0.363 1.00 41.32 H new ATOM 0 HD23 LEU A 27 7.890 -6.453 1.196 1.00 41.32 H new ATOM 411 N ASP A 28 8.337 -6.571 -4.636 1.00 61.04 N ATOM 412 CA ASP A 28 7.959 -6.625 -6.037 1.00 33.21 C ATOM 413 C ASP A 28 8.250 -8.024 -6.586 1.00 44.12 C ATOM 414 O ASP A 28 7.392 -8.637 -7.219 1.00 50.25 O ATOM 415 CB ASP A 28 8.760 -5.617 -6.864 1.00 53.04 C ATOM 416 CG ASP A 28 8.015 -5.026 -8.062 1.00 25.41 C ATOM 417 OD1 ASP A 28 8.079 -3.814 -8.320 1.00 73.54 O ATOM 418 OD2 ASP A 28 7.337 -5.877 -8.756 1.00 25.42 O ATOM 0 H ASP A 28 9.144 -5.980 -4.435 1.00 61.04 H new ATOM 0 HA ASP A 28 6.898 -6.387 -6.109 1.00 33.21 H new ATOM 0 HB2 ASP A 28 9.073 -4.802 -6.212 1.00 53.04 H new ATOM 0 HB3 ASP A 28 9.667 -6.104 -7.223 1.00 53.04 H new ATOM 424 N LYS A 29 9.464 -8.486 -6.324 1.00 55.34 N ATOM 425 CA LYS A 29 9.878 -9.801 -6.783 1.00 44.43 C ATOM 426 C LYS A 29 9.046 -10.870 -6.073 1.00 63.50 C ATOM 427 O LYS A 29 8.793 -11.937 -6.632 1.00 5.43 O ATOM 428 CB LYS A 29 11.388 -9.978 -6.606 1.00 52.24 C ATOM 429 CG LYS A 29 12.160 -8.901 -7.371 1.00 12.14 C ATOM 430 CD LYS A 29 13.407 -9.488 -8.034 1.00 21.00 C ATOM 431 CE LYS A 29 14.446 -8.399 -8.308 1.00 31.32 C ATOM 432 NZ LYS A 29 13.781 -7.110 -8.601 1.00 43.21 N ATOM 0 H LYS A 29 10.174 -7.974 -5.800 1.00 55.34 H new ATOM 0 HA LYS A 29 9.690 -9.909 -7.851 1.00 44.43 H new ATOM 0 HB2 LYS A 29 11.642 -9.929 -5.547 1.00 52.24 H new ATOM 0 HB3 LYS A 29 11.686 -10.965 -6.960 1.00 52.24 H new ATOM 0 HG2 LYS A 29 11.516 -8.456 -8.129 1.00 12.14 H new ATOM 0 HG3 LYS A 29 12.449 -8.101 -6.689 1.00 12.14 H new ATOM 0 HD2 LYS A 29 13.839 -10.254 -7.390 1.00 21.00 H new ATOM 0 HD3 LYS A 29 13.131 -9.976 -8.969 1.00 21.00 H new ATOM 0 HE2 LYS A 29 15.102 -8.288 -7.445 1.00 31.32 H new ATOM 0 HE3 LYS A 29 15.074 -8.691 -9.150 1.00 31.32 H new ATOM 0 HZ1 LYS A 29 14.442 -6.485 -9.104 1.00 43.21 H new ATOM 0 HZ2 LYS A 29 12.944 -7.278 -9.195 1.00 43.21 H new ATOM 0 HZ3 LYS A 29 13.489 -6.660 -7.710 1.00 43.21 H new ATOM 445 N TRP A 30 8.642 -10.548 -4.853 1.00 22.23 N ATOM 446 CA TRP A 30 7.843 -11.469 -4.062 1.00 65.11 C ATOM 447 C TRP A 30 6.500 -11.656 -4.769 1.00 52.02 C ATOM 448 O TRP A 30 6.180 -12.754 -5.222 1.00 23.55 O ATOM 449 CB TRP A 30 7.698 -10.969 -2.623 1.00 14.00 C ATOM 450 CG TRP A 30 6.843 -11.875 -1.733 1.00 62.42 C ATOM 451 CD1 TRP A 30 7.248 -12.892 -0.961 1.00 31.21 C ATOM 452 CD2 TRP A 30 5.413 -11.803 -1.556 1.00 15.22 C ATOM 453 NE1 TRP A 30 6.188 -13.480 -0.301 1.00 50.14 N ATOM 454 CE2 TRP A 30 5.036 -12.796 -0.675 1.00 43.51 C ATOM 455 CE3 TRP A 30 4.468 -10.929 -2.121 1.00 60.20 C ATOM 456 CZ2 TRP A 30 3.709 -13.008 -0.280 1.00 3.32 C ATOM 457 CZ3 TRP A 30 3.147 -11.153 -1.716 1.00 71.42 C ATOM 458 CH2 TRP A 30 2.751 -12.148 -0.830 1.00 11.12 C ATOM 0 H TRP A 30 8.853 -9.662 -4.393 1.00 22.23 H new ATOM 0 HA TRP A 30 8.333 -12.440 -3.985 1.00 65.11 H new ATOM 0 HB2 TRP A 30 8.690 -10.873 -2.181 1.00 14.00 H new ATOM 0 HB3 TRP A 30 7.258 -9.972 -2.638 1.00 14.00 H new ATOM 0 HD1 TRP A 30 8.275 -13.212 -0.867 1.00 31.21 H new ATOM 0 HE1 TRP A 30 6.240 -14.270 0.342 1.00 50.14 H new ATOM 0 HE3 TRP A 30 4.740 -10.146 -2.813 1.00 60.20 H new ATOM 0 HZ2 TRP A 30 3.439 -13.793 0.412 1.00 3.32 H new ATOM 0 HZ3 TRP A 30 2.382 -10.507 -2.120 1.00 71.42 H new ATOM 0 HH2 TRP A 30 1.709 -12.257 -0.567 1.00 11.12 H new ATOM 469 N ALA A 31 5.747 -10.567 -4.840 1.00 2.23 N ATOM 470 CA ALA A 31 4.445 -10.598 -5.483 1.00 4.11 C ATOM 471 C ALA A 31 4.595 -11.152 -6.902 1.00 1.11 C ATOM 472 O ALA A 31 3.661 -11.743 -7.443 1.00 21.23 O ATOM 473 CB ALA A 31 3.833 -9.196 -5.467 1.00 4.25 C ATOM 0 H ALA A 31 6.015 -9.658 -4.463 1.00 2.23 H new ATOM 0 HA ALA A 31 3.766 -11.256 -4.941 1.00 4.11 H new ATOM 0 HB1 ALA A 31 2.856 -9.220 -5.950 1.00 4.25 H new ATOM 0 HB2 ALA A 31 3.720 -8.860 -4.436 1.00 4.25 H new ATOM 0 HB3 ALA A 31 4.486 -8.508 -6.004 1.00 4.25 H new ATOM 479 N SER A 32 5.777 -10.941 -7.463 1.00 60.12 N ATOM 480 CA SER A 32 6.060 -11.412 -8.808 1.00 23.10 C ATOM 481 C SER A 32 5.728 -12.901 -8.923 1.00 55.33 C ATOM 482 O SER A 32 5.323 -13.370 -9.985 1.00 32.43 O ATOM 483 CB SER A 32 7.524 -11.165 -9.180 1.00 61.43 C ATOM 484 OG SER A 32 7.697 -11.000 -10.585 1.00 30.01 O ATOM 0 H SER A 32 6.549 -10.451 -7.011 1.00 60.12 H new ATOM 0 HA SER A 32 5.435 -10.853 -9.505 1.00 23.10 H new ATOM 0 HB2 SER A 32 7.884 -10.275 -8.663 1.00 61.43 H new ATOM 0 HB3 SER A 32 8.132 -12.002 -8.836 1.00 61.43 H new ATOM 0 HG SER A 32 8.644 -10.843 -10.782 1.00 30.01 H new ATOM 490 N LEU A 33 5.909 -13.602 -7.813 1.00 33.43 N ATOM 491 CA LEU A 33 5.633 -15.028 -7.776 1.00 33.24 C ATOM 492 C LEU A 33 4.214 -15.282 -8.288 1.00 22.14 C ATOM 493 O LEU A 33 3.980 -16.235 -9.031 1.00 24.15 O ATOM 494 CB LEU A 33 5.891 -15.587 -6.375 1.00 35.22 C ATOM 495 CG LEU A 33 4.923 -15.130 -5.282 1.00 41.43 C ATOM 496 CD1 LEU A 33 3.734 -16.086 -5.167 1.00 53.25 C ATOM 497 CD2 LEU A 33 5.648 -14.953 -3.946 1.00 73.21 C ATOM 0 H LEU A 33 6.243 -13.209 -6.933 1.00 33.43 H new ATOM 0 HA LEU A 33 6.312 -15.565 -8.439 1.00 33.24 H new ATOM 0 HB2 LEU A 33 5.860 -16.675 -6.428 1.00 35.22 H new ATOM 0 HB3 LEU A 33 6.902 -15.311 -6.076 1.00 35.22 H new ATOM 0 HG LEU A 33 4.526 -14.155 -5.564 1.00 41.43 H new ATOM 0 HD11 LEU A 33 3.062 -15.738 -4.383 1.00 53.25 H new ATOM 0 HD12 LEU A 33 3.199 -16.117 -6.116 1.00 53.25 H new ATOM 0 HD13 LEU A 33 4.093 -17.085 -4.920 1.00 53.25 H new ATOM 0 HD21 LEU A 33 4.937 -14.628 -3.187 1.00 73.21 H new ATOM 0 HD22 LEU A 33 6.092 -15.902 -3.645 1.00 73.21 H new ATOM 0 HD23 LEU A 33 6.432 -14.203 -4.054 1.00 73.21 H new ATOM 509 N TRP A 34 3.305 -14.414 -7.871 1.00 62.54 N ATOM 510 CA TRP A 34 1.915 -14.533 -8.279 1.00 40.43 C ATOM 511 C TRP A 34 1.862 -14.457 -9.807 1.00 13.14 C ATOM 512 O TRP A 34 1.483 -15.423 -10.466 1.00 73.25 O ATOM 513 CB TRP A 34 1.052 -13.469 -7.598 1.00 70.21 C ATOM 514 CG TRP A 34 0.911 -13.656 -6.086 1.00 12.11 C ATOM 515 CD1 TRP A 34 1.830 -13.431 -5.138 1.00 43.11 C ATOM 516 CD2 TRP A 34 -0.261 -14.120 -5.382 1.00 30.22 C ATOM 517 NE1 TRP A 34 1.339 -13.714 -3.880 1.00 3.45 N ATOM 518 CE2 TRP A 34 0.027 -14.146 -4.033 1.00 50.53 C ATOM 519 CE3 TRP A 34 -1.523 -14.504 -5.870 1.00 1.10 C ATOM 520 CZ2 TRP A 34 -0.895 -14.549 -3.060 1.00 11.33 C ATOM 521 CZ3 TRP A 34 -2.433 -14.904 -4.885 1.00 22.33 C ATOM 522 CH2 TRP A 34 -2.158 -14.937 -3.523 1.00 42.23 C ATOM 0 H TRP A 34 3.503 -13.625 -7.255 1.00 62.54 H new ATOM 0 HA TRP A 34 1.501 -15.491 -7.964 1.00 40.43 H new ATOM 0 HB2 TRP A 34 1.483 -12.487 -7.794 1.00 70.21 H new ATOM 0 HB3 TRP A 34 0.060 -13.478 -8.049 1.00 70.21 H new ATOM 0 HD1 TRP A 34 2.830 -13.073 -5.334 1.00 43.11 H new ATOM 0 HE1 TRP A 34 1.846 -13.623 -3.000 1.00 3.45 H new ATOM 0 HE3 TRP A 34 -1.770 -14.491 -6.921 1.00 1.10 H new ATOM 0 HZ2 TRP A 34 -0.646 -14.560 -2.009 1.00 11.33 H new ATOM 0 HZ3 TRP A 34 -3.418 -15.208 -5.206 1.00 22.33 H new ATOM 0 HH2 TRP A 34 -2.916 -15.261 -2.825 1.00 42.23 H new ATOM 533 N ASN A 35 2.249 -13.300 -10.324 1.00 54.43 N ATOM 534 CA ASN A 35 2.251 -13.087 -11.761 1.00 63.03 C ATOM 535 C ASN A 35 3.486 -13.753 -12.370 1.00 52.14 C ATOM 536 O ASN A 35 3.417 -14.315 -13.462 1.00 74.21 O ATOM 537 CB ASN A 35 2.306 -11.595 -12.096 1.00 50.43 C ATOM 538 CG ASN A 35 1.582 -10.767 -11.031 1.00 65.03 C ATOM 539 OD1 ASN A 35 2.338 -10.453 -9.983 1.00 3.30 O flip ATOM 540 ND2 ASN A 35 0.414 -10.434 -11.154 1.00 33.51 N flip ATOM 0 H ASN A 35 2.563 -12.501 -9.774 1.00 54.43 H new ATOM 0 HA ASN A 35 1.334 -13.515 -12.166 1.00 63.03 H new ATOM 0 HB2 ASN A 35 3.345 -11.273 -12.168 1.00 50.43 H new ATOM 0 HB3 ASN A 35 1.850 -11.420 -13.070 1.00 50.43 H new ATOM 0 HD21 ASN A 35 -0.110 -10.709 -11.985 1.00 33.51 H new ATOM 0 HD22 ASN A 35 -0.038 -9.881 -10.426 1.00 33.51 H new