USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 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= -0.0179 X(o=-0.018,f=-0.21) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.999 K(o=-1,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.793 1.206 -2.321 1.00 31.02 N ATOM 45 CA PHE A 5 -19.906 1.736 -1.300 1.00 21.03 C ATOM 46 C PHE A 5 -18.784 0.746 -0.981 1.00 62.21 C ATOM 47 O PHE A 5 -17.667 1.151 -0.660 1.00 71.13 O ATOM 48 CB PHE A 5 -20.751 1.953 -0.043 1.00 72.52 C ATOM 49 CG PHE A 5 -21.880 2.971 -0.220 1.00 51.50 C ATOM 50 CD1 PHE A 5 -21.624 4.300 -0.089 1.00 34.31 C ATOM 51 CD2 PHE A 5 -23.140 2.546 -0.508 1.00 30.32 C ATOM 52 CE1 PHE A 5 -22.671 5.244 -0.254 1.00 75.53 C ATOM 53 CE2 PHE A 5 -24.187 3.491 -0.672 1.00 51.52 C ATOM 54 CZ PHE A 5 -23.931 4.819 -0.542 1.00 74.30 C ATOM 0 HA PHE A 5 -19.449 2.662 -1.648 1.00 21.03 H new ATOM 0 HB2 PHE A 5 -21.180 0.999 0.263 1.00 72.52 H new ATOM 0 HB3 PHE A 5 -20.101 2.284 0.767 1.00 72.52 H new ATOM 0 HD1 PHE A 5 -20.624 4.637 0.141 1.00 34.31 H new ATOM 0 HD2 PHE A 5 -23.344 1.490 -0.612 1.00 30.32 H new ATOM 0 HE1 PHE A 5 -22.468 6.300 -0.151 1.00 75.53 H new ATOM 0 HE2 PHE A 5 -25.187 3.154 -0.900 1.00 51.52 H new ATOM 0 HZ PHE A 5 -24.728 5.537 -0.667 1.00 74.30 H new ATOM 64 N GLY A 6 -19.119 -0.532 -1.079 1.00 74.11 N ATOM 65 CA GLY A 6 -18.154 -1.582 -0.805 1.00 11.32 C ATOM 66 C GLY A 6 -16.915 -1.434 -1.692 1.00 40.10 C ATOM 67 O GLY A 6 -15.800 -1.722 -1.261 1.00 42.44 O ATOM 0 H GLY A 6 -20.046 -0.864 -1.345 1.00 74.11 H new ATOM 0 HA2 GLY A 6 -17.861 -1.546 0.244 1.00 11.32 H new ATOM 0 HA3 GLY A 6 -18.613 -2.556 -0.975 1.00 11.32 H new ATOM 71 N LEU A 7 -17.153 -0.984 -2.916 1.00 64.44 N ATOM 72 CA LEU A 7 -16.071 -0.793 -3.866 1.00 14.01 C ATOM 73 C LEU A 7 -15.241 0.423 -3.450 1.00 2.32 C ATOM 74 O LEU A 7 -14.013 0.392 -3.519 1.00 24.34 O ATOM 75 CB LEU A 7 -16.620 -0.705 -5.292 1.00 62.02 C ATOM 76 CG LEU A 7 -15.844 -1.478 -6.359 1.00 5.51 C ATOM 77 CD1 LEU A 7 -14.553 -0.748 -6.734 1.00 5.13 C ATOM 78 CD2 LEU A 7 -15.579 -2.917 -5.910 1.00 62.30 C ATOM 0 H LEU A 7 -18.079 -0.746 -3.271 1.00 64.44 H new ATOM 0 HA LEU A 7 -15.401 -1.653 -3.859 1.00 14.01 H new ATOM 0 HB2 LEU A 7 -17.649 -1.066 -5.287 1.00 62.02 H new ATOM 0 HB3 LEU A 7 -16.652 0.345 -5.584 1.00 62.02 H new ATOM 0 HG LEU A 7 -16.458 -1.529 -7.258 1.00 5.51 H new ATOM 0 HD11 LEU A 7 -14.020 -1.319 -7.494 1.00 5.13 H new ATOM 0 HD12 LEU A 7 -14.794 0.240 -7.125 1.00 5.13 H new ATOM 0 HD13 LEU A 7 -13.923 -0.645 -5.850 1.00 5.13 H new ATOM 0 HD21 LEU A 7 -15.026 -3.445 -6.687 1.00 62.30 H new ATOM 0 HD22 LEU A 7 -14.994 -2.909 -4.990 1.00 62.30 H new ATOM 0 HD23 LEU A 7 -16.528 -3.423 -5.733 1.00 62.30 H new ATOM 90 N LEU A 8 -15.944 1.463 -3.029 1.00 23.23 N ATOM 91 CA LEU A 8 -15.287 2.687 -2.602 1.00 23.45 C ATOM 92 C LEU A 8 -14.580 2.442 -1.267 1.00 61.42 C ATOM 93 O LEU A 8 -13.609 3.123 -0.942 1.00 65.03 O ATOM 94 CB LEU A 8 -16.283 3.846 -2.567 1.00 62.22 C ATOM 95 CG LEU A 8 -16.856 4.281 -3.918 1.00 41.00 C ATOM 96 CD1 LEU A 8 -15.831 4.082 -5.037 1.00 60.31 C ATOM 97 CD2 LEU A 8 -18.173 3.561 -4.212 1.00 0.43 C ATOM 0 H LEU A 8 -16.962 1.484 -2.974 1.00 23.23 H new ATOM 0 HA LEU A 8 -14.521 2.978 -3.320 1.00 23.45 H new ATOM 0 HB2 LEU A 8 -17.112 3.567 -1.916 1.00 62.22 H new ATOM 0 HB3 LEU A 8 -15.794 4.705 -2.109 1.00 62.22 H new ATOM 0 HG LEU A 8 -17.077 5.347 -3.869 1.00 41.00 H new ATOM 0 HD11 LEU A 8 -16.263 4.399 -5.986 1.00 60.31 H new ATOM 0 HD12 LEU A 8 -14.942 4.677 -4.826 1.00 60.31 H new ATOM 0 HD13 LEU A 8 -15.557 3.029 -5.096 1.00 60.31 H new ATOM 0 HD21 LEU A 8 -18.559 3.888 -5.178 1.00 0.43 H new ATOM 0 HD22 LEU A 8 -18.002 2.485 -4.235 1.00 0.43 H new ATOM 0 HD23 LEU A 8 -18.898 3.796 -3.433 1.00 0.43 H new ATOM 109 N GLY A 9 -15.094 1.468 -0.531 1.00 75.23 N ATOM 110 CA GLY A 9 -14.525 1.126 0.762 1.00 14.43 C ATOM 111 C GLY A 9 -13.405 0.095 0.611 1.00 33.13 C ATOM 112 O GLY A 9 -12.590 -0.078 1.516 1.00 11.42 O ATOM 0 H GLY A 9 -15.899 0.904 -0.805 1.00 75.23 H new ATOM 0 HA2 GLY A 9 -14.136 2.024 1.241 1.00 14.43 H new ATOM 0 HA3 GLY A 9 -15.304 0.730 1.413 1.00 14.43 H new ATOM 116 N PHE A 10 -13.400 -0.562 -0.540 1.00 25.05 N ATOM 117 CA PHE A 10 -12.393 -1.571 -0.821 1.00 2.44 C ATOM 118 C PHE A 10 -11.108 -0.932 -1.351 1.00 32.53 C ATOM 119 O PHE A 10 -10.009 -1.398 -1.054 1.00 51.11 O ATOM 120 CB PHE A 10 -12.971 -2.493 -1.897 1.00 31.01 C ATOM 121 CG PHE A 10 -11.941 -2.982 -2.917 1.00 63.50 C ATOM 122 CD1 PHE A 10 -12.035 -2.596 -4.217 1.00 20.44 C ATOM 123 CD2 PHE A 10 -10.930 -3.803 -2.522 1.00 34.44 C ATOM 124 CE1 PHE A 10 -11.079 -3.050 -5.164 1.00 2.05 C ATOM 125 CE2 PHE A 10 -9.973 -4.256 -3.469 1.00 72.05 C ATOM 126 CZ PHE A 10 -10.068 -3.870 -4.770 1.00 45.11 C ATOM 0 H PHE A 10 -14.077 -0.415 -1.288 1.00 25.05 H new ATOM 0 HA PHE A 10 -12.147 -2.114 0.091 1.00 2.44 H new ATOM 0 HB2 PHE A 10 -13.427 -3.357 -1.414 1.00 31.01 H new ATOM 0 HB3 PHE A 10 -13.766 -1.966 -2.424 1.00 31.01 H new ATOM 0 HD1 PHE A 10 -12.837 -1.944 -4.530 1.00 20.44 H new ATOM 0 HD2 PHE A 10 -10.855 -4.110 -1.489 1.00 34.44 H new ATOM 0 HE1 PHE A 10 -11.155 -2.744 -6.197 1.00 2.05 H new ATOM 0 HE2 PHE A 10 -9.170 -4.907 -3.156 1.00 72.05 H new ATOM 0 HZ PHE A 10 -9.341 -4.215 -5.490 1.00 45.11 H new ATOM 136 N LEU A 11 -11.289 0.128 -2.126 1.00 11.10 N ATOM 137 CA LEU A 11 -10.158 0.837 -2.701 1.00 43.14 C ATOM 138 C LEU A 11 -9.288 1.398 -1.574 1.00 22.11 C ATOM 139 O LEU A 11 -8.067 1.247 -1.594 1.00 74.11 O ATOM 140 CB LEU A 11 -10.638 1.897 -3.693 1.00 71.11 C ATOM 141 CG LEU A 11 -9.548 2.757 -4.337 1.00 52.33 C ATOM 142 CD1 LEU A 11 -8.857 3.637 -3.294 1.00 31.11 C ATOM 143 CD2 LEU A 11 -8.551 1.890 -5.108 1.00 22.24 C ATOM 0 H LEU A 11 -12.202 0.513 -2.369 1.00 11.10 H new ATOM 0 HA LEU A 11 -9.533 0.155 -3.278 1.00 43.14 H new ATOM 0 HB2 LEU A 11 -11.195 1.398 -4.486 1.00 71.11 H new ATOM 0 HB3 LEU A 11 -11.337 2.557 -3.179 1.00 71.11 H new ATOM 0 HG LEU A 11 -10.020 3.424 -5.059 1.00 52.33 H new ATOM 0 HD11 LEU A 11 -8.087 4.238 -3.778 1.00 31.11 H new ATOM 0 HD12 LEU A 11 -9.591 4.294 -2.829 1.00 31.11 H new ATOM 0 HD13 LEU A 11 -8.400 3.007 -2.531 1.00 31.11 H new ATOM 0 HD21 LEU A 11 -7.787 2.525 -5.556 1.00 22.24 H new ATOM 0 HD22 LEU A 11 -8.080 1.182 -4.426 1.00 22.24 H new ATOM 0 HD23 LEU A 11 -9.075 1.344 -5.893 1.00 22.24 H new ATOM 155 N ALA A 12 -9.950 2.033 -0.618 1.00 33.12 N ATOM 156 CA ALA A 12 -9.253 2.616 0.515 1.00 32.43 C ATOM 157 C ALA A 12 -8.383 1.548 1.179 1.00 53.53 C ATOM 158 O ALA A 12 -7.368 1.864 1.797 1.00 41.11 O ATOM 159 CB ALA A 12 -10.270 3.226 1.482 1.00 22.44 C ATOM 0 H ALA A 12 -10.962 2.156 -0.605 1.00 33.12 H new ATOM 0 HA ALA A 12 -8.593 3.419 0.187 1.00 32.43 H new ATOM 0 HB1 ALA A 12 -9.747 3.663 2.332 1.00 22.44 H new ATOM 0 HB2 ALA A 12 -10.840 4.001 0.969 1.00 22.44 H new ATOM 0 HB3 ALA A 12 -10.949 2.449 1.834 1.00 22.44 H new ATOM 165 N ALA A 13 -8.813 0.303 1.029 1.00 74.32 N ATOM 166 CA ALA A 13 -8.087 -0.815 1.607 1.00 70.44 C ATOM 167 C ALA A 13 -6.819 -1.070 0.792 1.00 60.33 C ATOM 168 O ALA A 13 -5.780 -1.426 1.347 1.00 32.10 O ATOM 169 CB ALA A 13 -9.001 -2.042 1.665 1.00 31.44 C ATOM 0 H ALA A 13 -9.655 0.044 0.515 1.00 74.32 H new ATOM 0 HA ALA A 13 -7.781 -0.588 2.628 1.00 70.44 H new ATOM 0 HB1 ALA A 13 -8.457 -2.881 2.099 1.00 31.44 H new ATOM 0 HB2 ALA A 13 -9.872 -1.818 2.280 1.00 31.44 H new ATOM 0 HB3 ALA A 13 -9.326 -2.302 0.657 1.00 31.44 H new ATOM 289 N GLU A 21 -1.643 -11.582 -10.107 1.00 34.41 N ATOM 290 CA GLU A 21 -1.424 -10.830 -11.331 1.00 43.43 C ATOM 291 C GLU A 21 -2.755 -10.315 -11.883 1.00 41.42 C ATOM 292 O GLU A 21 -2.837 -9.188 -12.365 1.00 33.42 O ATOM 293 CB GLU A 21 -0.691 -11.678 -12.372 1.00 3.43 C ATOM 294 CG GLU A 21 0.800 -11.782 -12.042 1.00 64.52 C ATOM 295 CD GLU A 21 1.657 -11.460 -13.268 1.00 12.11 C ATOM 296 OE1 GLU A 21 2.583 -10.641 -13.180 1.00 65.10 O ATOM 297 OE2 GLU A 21 1.331 -12.095 -14.343 1.00 41.23 O ATOM 0 HA GLU A 21 -0.793 -9.972 -11.099 1.00 43.43 H new ATOM 0 HB2 GLU A 21 -1.130 -12.675 -12.408 1.00 3.43 H new ATOM 0 HB3 GLU A 21 -0.819 -11.237 -13.361 1.00 3.43 H new ATOM 0 HG2 GLU A 21 1.045 -11.095 -11.232 1.00 64.52 H new ATOM 0 HG3 GLU A 21 1.028 -12.787 -11.688 1.00 64.52 H new ATOM 305 N GLN A 22 -3.765 -11.169 -11.793 1.00 74.31 N ATOM 306 CA GLN A 22 -5.089 -10.815 -12.278 1.00 71.15 C ATOM 307 C GLN A 22 -5.604 -9.570 -11.552 1.00 74.32 C ATOM 308 O GLN A 22 -6.126 -8.651 -12.182 1.00 2.33 O ATOM 309 CB GLN A 22 -6.063 -11.984 -12.118 1.00 34.44 C ATOM 310 CG GLN A 22 -5.798 -13.065 -13.169 1.00 34.31 C ATOM 311 CD GLN A 22 -5.889 -14.462 -12.553 1.00 31.52 C ATOM 312 OE1 GLN A 22 -5.271 -14.765 -11.545 1.00 12.03 O ATOM 313 NE2 GLN A 22 -6.690 -15.293 -13.213 1.00 1.42 N ATOM 0 H GLN A 22 -3.693 -12.104 -11.392 1.00 74.31 H new ATOM 0 HA GLN A 22 -5.016 -10.589 -13.342 1.00 71.15 H new ATOM 0 HB2 GLN A 22 -5.965 -12.410 -11.120 1.00 34.44 H new ATOM 0 HB3 GLN A 22 -7.088 -11.624 -12.211 1.00 34.44 H new ATOM 0 HG2 GLN A 22 -6.520 -12.974 -13.980 1.00 34.31 H new ATOM 0 HG3 GLN A 22 -4.809 -12.919 -13.605 1.00 34.31 H new ATOM 0 HE21 GLN A 22 -7.177 -14.974 -14.050 1.00 1.42 H new ATOM 0 HE22 GLN A 22 -6.817 -16.249 -12.882 1.00 1.42 H new ATOM 322 N GLU A 23 -5.440 -9.579 -10.237 1.00 32.44 N ATOM 323 CA GLU A 23 -5.881 -8.462 -9.420 1.00 41.05 C ATOM 324 C GLU A 23 -5.158 -7.181 -9.836 1.00 34.33 C ATOM 325 O GLU A 23 -5.721 -6.090 -9.750 1.00 25.14 O ATOM 326 CB GLU A 23 -5.669 -8.753 -7.933 1.00 22.12 C ATOM 327 CG GLU A 23 -6.974 -9.198 -7.269 1.00 60.52 C ATOM 328 CD GLU A 23 -7.381 -8.227 -6.159 1.00 54.25 C ATOM 329 OE1 GLU A 23 -7.173 -8.519 -4.972 1.00 12.14 O ATOM 330 OE2 GLU A 23 -7.933 -7.134 -6.565 1.00 74.32 O ATOM 0 H GLU A 23 -5.008 -10.343 -9.717 1.00 32.44 H new ATOM 0 HA GLU A 23 -6.950 -8.320 -9.580 1.00 41.05 H new ATOM 0 HB2 GLU A 23 -4.914 -9.530 -7.815 1.00 22.12 H new ATOM 0 HB3 GLU A 23 -5.289 -7.861 -7.435 1.00 22.12 H new ATOM 0 HG2 GLU A 23 -7.766 -9.255 -8.016 1.00 60.52 H new ATOM 0 HG3 GLU A 23 -6.853 -10.199 -6.855 1.00 60.52 H new ATOM 338 N LEU A 24 -3.921 -7.353 -10.280 1.00 11.52 N ATOM 339 CA LEU A 24 -3.115 -6.225 -10.710 1.00 34.52 C ATOM 340 C LEU A 24 -3.607 -5.743 -12.077 1.00 74.35 C ATOM 341 O LEU A 24 -3.631 -4.543 -12.345 1.00 24.35 O ATOM 342 CB LEU A 24 -1.629 -6.586 -10.685 1.00 11.14 C ATOM 343 CG LEU A 24 -0.938 -6.489 -9.324 1.00 61.14 C ATOM 344 CD1 LEU A 24 -1.921 -6.780 -8.188 1.00 64.05 C ATOM 345 CD2 LEU A 24 0.291 -7.399 -9.265 1.00 54.11 C ATOM 0 H LEU A 24 -3.458 -8.259 -10.351 1.00 11.52 H new ATOM 0 HA LEU A 24 -3.228 -5.391 -10.017 1.00 34.52 H new ATOM 0 HB2 LEU A 24 -1.517 -7.605 -11.055 1.00 11.14 H new ATOM 0 HB3 LEU A 24 -1.105 -5.933 -11.383 1.00 11.14 H new ATOM 0 HG LEU A 24 -0.587 -5.466 -9.193 1.00 61.14 H new ATOM 0 HD11 LEU A 24 -1.404 -6.704 -7.231 1.00 64.05 H new ATOM 0 HD12 LEU A 24 -2.736 -6.057 -8.218 1.00 64.05 H new ATOM 0 HD13 LEU A 24 -2.324 -7.786 -8.304 1.00 64.05 H new ATOM 0 HD21 LEU A 24 0.763 -7.310 -8.286 1.00 54.11 H new ATOM 0 HD22 LEU A 24 -0.014 -8.433 -9.429 1.00 54.11 H new ATOM 0 HD23 LEU A 24 1.000 -7.103 -10.038 1.00 54.11 H new ATOM 357 N LEU A 25 -3.990 -6.704 -12.905 1.00 51.41 N ATOM 358 CA LEU A 25 -4.481 -6.394 -14.237 1.00 22.41 C ATOM 359 C LEU A 25 -5.739 -5.531 -14.124 1.00 70.44 C ATOM 360 O LEU A 25 -5.835 -4.480 -14.756 1.00 20.03 O ATOM 361 CB LEU A 25 -4.686 -7.676 -15.044 1.00 32.14 C ATOM 362 CG LEU A 25 -3.525 -8.092 -15.950 1.00 5.12 C ATOM 363 CD1 LEU A 25 -2.339 -8.596 -15.123 1.00 42.13 C ATOM 364 CD2 LEU A 25 -3.979 -9.121 -16.987 1.00 5.14 C ATOM 0 H LEU A 25 -3.970 -7.698 -12.679 1.00 51.41 H new ATOM 0 HA LEU A 25 -3.743 -5.812 -14.789 1.00 22.41 H new ATOM 0 HB2 LEU A 25 -4.888 -8.491 -14.349 1.00 32.14 H new ATOM 0 HB3 LEU A 25 -5.577 -7.555 -15.661 1.00 32.14 H new ATOM 0 HG LEU A 25 -3.187 -7.212 -16.497 1.00 5.12 H new ATOM 0 HD11 LEU A 25 -1.527 -8.885 -15.790 1.00 42.13 H new ATOM 0 HD12 LEU A 25 -1.997 -7.804 -14.457 1.00 42.13 H new ATOM 0 HD13 LEU A 25 -2.648 -9.458 -14.532 1.00 42.13 H new ATOM 0 HD21 LEU A 25 -3.134 -9.399 -17.618 1.00 5.14 H new ATOM 0 HD22 LEU A 25 -4.359 -10.007 -16.478 1.00 5.14 H new ATOM 0 HD23 LEU A 25 -4.767 -8.691 -17.605 1.00 5.14 H new ATOM 376 N GLU A 26 -6.673 -6.006 -13.313 1.00 71.33 N ATOM 377 CA GLU A 26 -7.921 -5.290 -13.109 1.00 43.23 C ATOM 378 C GLU A 26 -7.648 -3.900 -12.530 1.00 44.14 C ATOM 379 O GLU A 26 -8.186 -2.905 -13.013 1.00 12.24 O ATOM 380 CB GLU A 26 -8.866 -6.084 -12.204 1.00 15.24 C ATOM 381 CG GLU A 26 -9.632 -7.139 -13.005 1.00 44.12 C ATOM 382 CD GLU A 26 -11.017 -7.386 -12.401 1.00 12.01 C ATOM 383 OE1 GLU A 26 -11.266 -7.009 -11.247 1.00 71.14 O ATOM 384 OE2 GLU A 26 -11.850 -7.993 -13.179 1.00 24.11 O ATOM 0 H GLU A 26 -6.591 -6.878 -12.790 1.00 71.33 H new ATOM 0 HA GLU A 26 -8.410 -5.170 -14.076 1.00 43.23 H new ATOM 0 HB2 GLU A 26 -8.296 -6.567 -11.411 1.00 15.24 H new ATOM 0 HB3 GLU A 26 -9.570 -5.405 -11.722 1.00 15.24 H new ATOM 0 HG2 GLU A 26 -9.735 -6.811 -14.039 1.00 44.12 H new ATOM 0 HG3 GLU A 26 -9.066 -8.071 -13.021 1.00 44.12 H new ATOM 392 N LEU A 27 -6.811 -3.876 -11.502 1.00 75.13 N ATOM 393 CA LEU A 27 -6.460 -2.624 -10.853 1.00 35.20 C ATOM 394 C LEU A 27 -5.905 -1.652 -11.895 1.00 11.13 C ATOM 395 O LEU A 27 -6.180 -0.455 -11.842 1.00 64.40 O ATOM 396 CB LEU A 27 -5.511 -2.877 -9.680 1.00 20.11 C ATOM 397 CG LEU A 27 -5.467 -1.789 -8.606 1.00 63.11 C ATOM 398 CD1 LEU A 27 -5.392 -0.397 -9.238 1.00 51.13 C ATOM 399 CD2 LEU A 27 -6.651 -1.919 -7.645 1.00 21.40 C ATOM 0 H LEU A 27 -6.366 -4.703 -11.103 1.00 75.13 H new ATOM 0 HA LEU A 27 -7.345 -2.157 -10.422 1.00 35.20 H new ATOM 0 HB2 LEU A 27 -5.794 -3.817 -9.206 1.00 20.11 H new ATOM 0 HB3 LEU A 27 -4.504 -3.010 -10.075 1.00 20.11 H new ATOM 0 HG LEU A 27 -4.559 -1.925 -8.019 1.00 63.11 H new ATOM 0 HD11 LEU A 27 -5.362 0.358 -8.452 1.00 51.13 H new ATOM 0 HD12 LEU A 27 -4.492 -0.322 -9.848 1.00 51.13 H new ATOM 0 HD13 LEU A 27 -6.269 -0.234 -9.864 1.00 51.13 H new ATOM 0 HD21 LEU A 27 -6.596 -1.134 -6.891 1.00 21.40 H new ATOM 0 HD22 LEU A 27 -7.583 -1.823 -8.201 1.00 21.40 H new ATOM 0 HD23 LEU A 27 -6.618 -2.893 -7.157 1.00 21.40 H new ATOM 411 N ASP A 28 -5.132 -2.204 -12.820 1.00 71.22 N ATOM 412 CA ASP A 28 -4.535 -1.401 -13.873 1.00 34.31 C ATOM 413 C ASP A 28 -5.643 -0.787 -14.731 1.00 44.13 C ATOM 414 O ASP A 28 -5.602 0.401 -15.048 1.00 14.35 O ATOM 415 CB ASP A 28 -3.651 -2.255 -14.783 1.00 41.02 C ATOM 416 CG ASP A 28 -2.155 -1.942 -14.710 1.00 71.32 C ATOM 417 OD1 ASP A 28 -1.379 -2.676 -14.079 1.00 63.35 O ATOM 418 OD2 ASP A 28 -1.788 -0.881 -15.344 1.00 34.24 O ATOM 0 H ASP A 28 -4.906 -3.198 -12.861 1.00 71.22 H new ATOM 0 HA ASP A 28 -3.928 -0.627 -13.403 1.00 34.31 H new ATOM 0 HB2 ASP A 28 -3.800 -3.304 -14.529 1.00 41.02 H new ATOM 0 HB3 ASP A 28 -3.984 -2.126 -15.813 1.00 41.02 H new ATOM 424 N LYS A 29 -6.609 -1.624 -15.081 1.00 14.20 N ATOM 425 CA LYS A 29 -7.727 -1.179 -15.895 1.00 33.24 C ATOM 426 C LYS A 29 -8.523 -0.122 -15.128 1.00 32.34 C ATOM 427 O LYS A 29 -9.124 0.767 -15.730 1.00 5.24 O ATOM 428 CB LYS A 29 -8.567 -2.374 -16.349 1.00 55.15 C ATOM 429 CG LYS A 29 -7.691 -3.449 -16.994 1.00 72.52 C ATOM 430 CD LYS A 29 -8.146 -3.741 -18.425 1.00 32.22 C ATOM 431 CE LYS A 29 -6.976 -4.230 -19.283 1.00 71.43 C ATOM 432 NZ LYS A 29 -7.069 -3.675 -20.652 1.00 74.51 N ATOM 0 H LYS A 29 -6.640 -2.608 -14.815 1.00 14.20 H new ATOM 0 HA LYS A 29 -7.369 -0.705 -16.809 1.00 33.24 H new ATOM 0 HB2 LYS A 29 -9.096 -2.796 -15.495 1.00 55.15 H new ATOM 0 HB3 LYS A 29 -9.323 -2.042 -17.060 1.00 55.15 H new ATOM 0 HG2 LYS A 29 -6.651 -3.121 -16.999 1.00 72.52 H new ATOM 0 HG3 LYS A 29 -7.735 -4.363 -16.401 1.00 72.52 H new ATOM 0 HD2 LYS A 29 -8.933 -4.495 -18.414 1.00 32.22 H new ATOM 0 HD3 LYS A 29 -8.573 -2.840 -18.866 1.00 32.22 H new ATOM 0 HE2 LYS A 29 -6.033 -3.931 -18.826 1.00 71.43 H new ATOM 0 HE3 LYS A 29 -6.978 -5.319 -19.325 1.00 71.43 H new ATOM 0 HZ1 LYS A 29 -6.268 -4.017 -21.220 1.00 74.51 H new ATOM 0 HZ2 LYS A 29 -7.961 -3.981 -21.091 1.00 74.51 H new ATOM 0 HZ3 LYS A 29 -7.044 -2.636 -20.608 1.00 74.51 H new ATOM 445 N TRP A 30 -8.501 -0.253 -13.810 1.00 52.31 N ATOM 446 CA TRP A 30 -9.213 0.680 -12.953 1.00 55.33 C ATOM 447 C TRP A 30 -8.546 2.050 -13.088 1.00 14.11 C ATOM 448 O TRP A 30 -9.161 2.999 -13.575 1.00 10.31 O ATOM 449 CB TRP A 30 -9.257 0.176 -11.510 1.00 50.52 C ATOM 450 CG TRP A 30 -9.970 1.122 -10.541 1.00 25.12 C ATOM 451 CD1 TRP A 30 -11.265 1.131 -10.199 1.00 10.32 C ATOM 452 CD2 TRP A 30 -9.369 2.204 -9.799 1.00 61.43 C ATOM 453 NE1 TRP A 30 -11.543 2.135 -9.294 1.00 24.31 N ATOM 454 CE2 TRP A 30 -10.353 2.809 -9.043 1.00 3.10 C ATOM 455 CE3 TRP A 30 -8.038 2.658 -9.767 1.00 2.43 C ATOM 456 CZ2 TRP A 30 -10.110 3.901 -8.200 1.00 40.41 C ATOM 457 CZ3 TRP A 30 -7.813 3.749 -8.920 1.00 25.41 C ATOM 458 CH2 TRP A 30 -8.791 4.369 -8.153 1.00 52.04 C ATOM 0 H TRP A 30 -8.001 -0.991 -13.314 1.00 52.31 H new ATOM 0 HA TRP A 30 -10.255 0.768 -13.262 1.00 55.33 H new ATOM 0 HB2 TRP A 30 -9.757 -0.793 -11.489 1.00 50.52 H new ATOM 0 HB3 TRP A 30 -8.237 0.016 -11.161 1.00 50.52 H new ATOM 0 HD1 TRP A 30 -12.000 0.439 -10.583 1.00 10.32 H new ATOM 0 HE1 TRP A 30 -12.454 2.344 -8.885 1.00 24.31 H new ATOM 0 HE3 TRP A 30 -7.252 2.201 -10.350 1.00 2.43 H new ATOM 0 HZ2 TRP A 30 -10.897 4.357 -7.618 1.00 40.41 H new ATOM 0 HZ3 TRP A 30 -6.807 4.137 -8.858 1.00 25.41 H new ATOM 0 HH2 TRP A 30 -8.535 5.208 -7.523 1.00 52.04 H new ATOM 469 N ALA A 31 -7.298 2.111 -12.649 1.00 3.13 N ATOM 470 CA ALA A 31 -6.540 3.349 -12.715 1.00 42.24 C ATOM 471 C ALA A 31 -6.553 3.874 -14.152 1.00 3.34 C ATOM 472 O ALA A 31 -6.453 5.078 -14.378 1.00 73.21 O ATOM 473 CB ALA A 31 -5.122 3.108 -12.194 1.00 60.00 C ATOM 0 H ALA A 31 -6.792 1.322 -12.246 1.00 3.13 H new ATOM 0 HA ALA A 31 -6.994 4.111 -12.082 1.00 42.24 H new ATOM 0 HB1 ALA A 31 -4.553 4.037 -12.244 1.00 60.00 H new ATOM 0 HB2 ALA A 31 -5.168 2.765 -11.160 1.00 60.00 H new ATOM 0 HB3 ALA A 31 -4.633 2.350 -12.806 1.00 60.00 H new ATOM 479 N SER A 32 -6.674 2.942 -15.087 1.00 42.13 N ATOM 480 CA SER A 32 -6.700 3.295 -16.496 1.00 72.33 C ATOM 481 C SER A 32 -7.756 4.374 -16.746 1.00 73.34 C ATOM 482 O SER A 32 -7.592 5.216 -17.627 1.00 54.21 O ATOM 483 CB SER A 32 -6.980 2.068 -17.367 1.00 62.40 C ATOM 484 OG SER A 32 -6.369 2.174 -18.650 1.00 44.02 O ATOM 0 H SER A 32 -6.755 1.943 -14.896 1.00 42.13 H new ATOM 0 HA SER A 32 -5.719 3.685 -16.768 1.00 72.33 H new ATOM 0 HB2 SER A 32 -6.612 1.174 -16.863 1.00 62.40 H new ATOM 0 HB3 SER A 32 -8.057 1.946 -17.487 1.00 62.40 H new ATOM 0 HG SER A 32 -6.569 1.371 -19.175 1.00 44.02 H new ATOM 490 N LEU A 33 -8.816 4.315 -15.953 1.00 55.43 N ATOM 491 CA LEU A 33 -9.899 5.277 -16.077 1.00 11.32 C ATOM 492 C LEU A 33 -9.324 6.694 -16.020 1.00 53.30 C ATOM 493 O LEU A 33 -9.801 7.588 -16.718 1.00 52.42 O ATOM 494 CB LEU A 33 -10.977 5.007 -15.026 1.00 70.31 C ATOM 495 CG LEU A 33 -10.582 5.281 -13.573 1.00 22.55 C ATOM 496 CD1 LEU A 33 -10.915 6.720 -13.177 1.00 72.31 C ATOM 497 CD2 LEU A 33 -11.224 4.263 -12.629 1.00 5.24 C ATOM 0 H LEU A 33 -8.948 3.616 -15.222 1.00 55.43 H new ATOM 0 HA LEU A 33 -10.395 5.172 -17.042 1.00 11.32 H new ATOM 0 HB2 LEU A 33 -11.850 5.615 -15.265 1.00 70.31 H new ATOM 0 HB3 LEU A 33 -11.283 3.964 -15.108 1.00 70.31 H new ATOM 0 HG LEU A 33 -9.502 5.165 -13.485 1.00 22.55 H new ATOM 0 HD11 LEU A 33 -10.624 6.889 -12.140 1.00 72.31 H new ATOM 0 HD12 LEU A 33 -10.372 7.410 -13.823 1.00 72.31 H new ATOM 0 HD13 LEU A 33 -11.986 6.889 -13.286 1.00 72.31 H new ATOM 0 HD21 LEU A 33 -10.927 4.480 -11.603 1.00 5.24 H new ATOM 0 HD22 LEU A 33 -12.309 4.323 -12.713 1.00 5.24 H new ATOM 0 HD23 LEU A 33 -10.894 3.259 -12.897 1.00 5.24 H new ATOM 509 N TRP A 34 -8.310 6.854 -15.184 1.00 4.44 N ATOM 510 CA TRP A 34 -7.666 8.147 -15.028 1.00 5.11 C ATOM 511 C TRP A 34 -6.960 8.485 -16.342 1.00 70.30 C ATOM 512 O TRP A 34 -7.081 9.602 -16.845 1.00 4.23 O ATOM 513 CB TRP A 34 -6.721 8.147 -13.825 1.00 4.13 C ATOM 514 CG TRP A 34 -7.434 8.090 -12.472 1.00 2.21 C ATOM 515 CD1 TRP A 34 -8.022 7.033 -11.893 1.00 74.22 C ATOM 516 CD2 TRP A 34 -7.612 9.183 -11.547 1.00 14.34 C ATOM 517 NE1 TRP A 34 -8.564 7.365 -10.668 1.00 13.35 N ATOM 518 CE2 TRP A 34 -8.307 8.713 -10.451 1.00 23.32 C ATOM 519 CE3 TRP A 34 -7.201 10.525 -11.634 1.00 5.43 C ATOM 520 CZ2 TRP A 34 -8.650 9.519 -9.359 1.00 50.34 C ATOM 521 CZ3 TRP A 34 -7.552 11.316 -10.534 1.00 34.13 C ATOM 522 CH2 TRP A 34 -8.250 10.859 -9.423 1.00 40.00 C ATOM 0 H TRP A 34 -7.918 6.110 -14.607 1.00 4.44 H new ATOM 0 HA TRP A 34 -8.403 8.922 -14.819 1.00 5.11 H new ATOM 0 HB2 TRP A 34 -6.048 7.294 -13.905 1.00 4.13 H new ATOM 0 HB3 TRP A 34 -6.104 9.045 -13.861 1.00 4.13 H new ATOM 0 HD1 TRP A 34 -8.066 6.046 -12.330 1.00 74.22 H new ATOM 0 HE1 TRP A 34 -9.062 6.736 -10.038 1.00 13.35 H new ATOM 0 HE3 TRP A 34 -6.658 10.914 -12.482 1.00 5.43 H new ATOM 0 HZ2 TRP A 34 -9.194 9.128 -8.512 1.00 50.34 H new ATOM 0 HZ3 TRP A 34 -7.259 12.356 -10.550 1.00 34.13 H new ATOM 0 HH2 TRP A 34 -8.483 11.534 -8.613 1.00 40.00 H new ATOM 533 N ASN A 35 -6.240 7.502 -16.861 1.00 33.40 N ATOM 534 CA ASN A 35 -5.516 7.682 -18.107 1.00 22.44 C ATOM 535 C ASN A 35 -6.212 6.893 -19.217 1.00 51.54 C ATOM 536 O ASN A 35 -5.711 6.815 -20.337 1.00 42.44 O ATOM 537 CB ASN A 35 -4.080 7.166 -17.989 1.00 31.14 C ATOM 538 CG ASN A 35 -4.051 5.761 -17.382 1.00 14.04 C ATOM 539 OD1 ASN A 35 -4.105 4.757 -18.073 1.00 61.13 O ATOM 540 ND2 ASN A 35 -3.962 5.747 -16.055 1.00 73.21 N ATOM 0 H ASN A 35 -6.143 6.578 -16.441 1.00 33.40 H new ATOM 0 HA ASN A 35 -5.499 8.748 -18.335 1.00 22.44 H new ATOM 0 HB2 ASN A 35 -3.613 7.150 -18.974 1.00 31.14 H new ATOM 0 HB3 ASN A 35 -3.495 7.846 -17.370 1.00 31.14 H new ATOM 0 HD21 ASN A 35 -3.935 4.858 -15.555 1.00 73.21 H new ATOM 0 HD22 ASN A 35 -3.921 6.625 -15.537 1.00 73.21 H new