USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 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= -0.0609 K(o=-0.061,f=-3.2!) USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0256) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.853 1.032 -2.990 1.00 53.13 N ATOM 45 CA PHE A 5 -20.698 1.437 -1.603 1.00 62.13 C ATOM 46 C PHE A 5 -19.485 0.756 -0.965 1.00 34.02 C ATOM 47 O PHE A 5 -18.560 1.428 -0.511 1.00 55.31 O ATOM 48 CB PHE A 5 -21.963 0.996 -0.864 1.00 52.30 C ATOM 49 CG PHE A 5 -23.264 1.400 -1.559 1.00 71.31 C ATOM 50 CD1 PHE A 5 -24.141 0.445 -1.970 1.00 70.12 C ATOM 51 CD2 PHE A 5 -23.544 2.714 -1.768 1.00 3.21 C ATOM 52 CE1 PHE A 5 -25.349 0.821 -2.616 1.00 15.44 C ATOM 53 CE2 PHE A 5 -24.750 3.090 -2.414 1.00 71.33 C ATOM 54 CZ PHE A 5 -25.628 2.135 -2.825 1.00 70.14 C ATOM 0 HA PHE A 5 -20.548 2.515 -1.545 1.00 62.13 H new ATOM 0 HB2 PHE A 5 -21.946 -0.088 -0.750 1.00 52.30 H new ATOM 0 HB3 PHE A 5 -21.952 1.422 0.139 1.00 52.30 H new ATOM 0 HD1 PHE A 5 -23.919 -0.599 -1.805 1.00 70.12 H new ATOM 0 HD2 PHE A 5 -22.848 3.472 -1.442 1.00 3.21 H new ATOM 0 HE1 PHE A 5 -26.046 0.063 -2.941 1.00 15.44 H new ATOM 0 HE2 PHE A 5 -24.971 4.134 -2.580 1.00 71.33 H new ATOM 0 HZ PHE A 5 -26.546 2.421 -3.317 1.00 70.14 H new ATOM 64 N GLY A 6 -19.529 -0.568 -0.953 1.00 1.20 N ATOM 65 CA GLY A 6 -18.445 -1.347 -0.378 1.00 71.41 C ATOM 66 C GLY A 6 -17.148 -1.142 -1.163 1.00 24.13 C ATOM 67 O GLY A 6 -16.088 -0.934 -0.574 1.00 11.33 O ATOM 0 H GLY A 6 -20.298 -1.121 -1.332 1.00 1.20 H new ATOM 0 HA2 GLY A 6 -18.295 -1.056 0.662 1.00 71.41 H new ATOM 0 HA3 GLY A 6 -18.712 -2.404 -0.378 1.00 71.41 H new ATOM 71 N LEU A 7 -17.273 -1.208 -2.480 1.00 33.23 N ATOM 72 CA LEU A 7 -16.124 -1.033 -3.352 1.00 4.22 C ATOM 73 C LEU A 7 -15.386 0.250 -2.965 1.00 43.23 C ATOM 74 O LEU A 7 -14.170 0.342 -3.119 1.00 24.05 O ATOM 75 CB LEU A 7 -16.553 -1.076 -4.819 1.00 14.25 C ATOM 76 CG LEU A 7 -15.667 -1.905 -5.753 1.00 10.24 C ATOM 77 CD1 LEU A 7 -14.199 -1.494 -5.623 1.00 52.10 C ATOM 78 CD2 LEU A 7 -15.867 -3.403 -5.512 1.00 4.01 C ATOM 0 H LEU A 7 -18.154 -1.380 -2.965 1.00 33.23 H new ATOM 0 HA LEU A 7 -15.421 -1.856 -3.225 1.00 4.22 H new ATOM 0 HB2 LEU A 7 -17.568 -1.470 -4.869 1.00 14.25 H new ATOM 0 HB3 LEU A 7 -16.589 -0.054 -5.197 1.00 14.25 H new ATOM 0 HG LEU A 7 -15.969 -1.702 -6.781 1.00 10.24 H new ATOM 0 HD11 LEU A 7 -13.591 -2.098 -6.297 1.00 52.10 H new ATOM 0 HD12 LEU A 7 -14.092 -0.441 -5.883 1.00 52.10 H new ATOM 0 HD13 LEU A 7 -13.867 -1.650 -4.597 1.00 52.10 H new ATOM 0 HD21 LEU A 7 -15.226 -3.969 -6.188 1.00 4.01 H new ATOM 0 HD22 LEU A 7 -15.608 -3.643 -4.481 1.00 4.01 H new ATOM 0 HD23 LEU A 7 -16.909 -3.665 -5.695 1.00 4.01 H new ATOM 90 N LEU A 8 -16.154 1.209 -2.468 1.00 74.33 N ATOM 91 CA LEU A 8 -15.589 2.483 -2.057 1.00 34.21 C ATOM 92 C LEU A 8 -14.649 2.261 -0.871 1.00 13.14 C ATOM 93 O LEU A 8 -13.576 2.859 -0.805 1.00 40.01 O ATOM 94 CB LEU A 8 -16.701 3.497 -1.778 1.00 60.13 C ATOM 95 CG LEU A 8 -16.457 4.918 -2.290 1.00 1.12 C ATOM 96 CD1 LEU A 8 -16.544 4.974 -3.817 1.00 51.13 C ATOM 97 CD2 LEU A 8 -17.409 5.912 -1.625 1.00 60.35 C ATOM 0 H LEU A 8 -17.163 1.129 -2.341 1.00 74.33 H new ATOM 0 HA LEU A 8 -14.992 2.912 -2.862 1.00 34.21 H new ATOM 0 HB2 LEU A 8 -17.624 3.125 -2.223 1.00 60.13 H new ATOM 0 HB3 LEU A 8 -16.862 3.543 -0.701 1.00 60.13 H new ATOM 0 HG LEU A 8 -15.444 5.210 -2.015 1.00 1.12 H new ATOM 0 HD11 LEU A 8 -16.367 5.995 -4.154 1.00 51.13 H new ATOM 0 HD12 LEU A 8 -15.792 4.314 -4.249 1.00 51.13 H new ATOM 0 HD13 LEU A 8 -17.535 4.653 -4.137 1.00 51.13 H new ATOM 0 HD21 LEU A 8 -17.214 6.914 -2.007 1.00 60.35 H new ATOM 0 HD22 LEU A 8 -18.439 5.633 -1.847 1.00 60.35 H new ATOM 0 HD23 LEU A 8 -17.254 5.898 -0.546 1.00 60.35 H new ATOM 109 N GLY A 9 -15.084 1.398 0.035 1.00 42.35 N ATOM 110 CA GLY A 9 -14.295 1.089 1.215 1.00 60.22 C ATOM 111 C GLY A 9 -13.151 0.132 0.873 1.00 23.22 C ATOM 112 O GLY A 9 -12.107 0.148 1.524 1.00 62.13 O ATOM 0 H GLY A 9 -15.974 0.903 -0.025 1.00 42.35 H new ATOM 0 HA2 GLY A 9 -13.891 2.009 1.638 1.00 60.22 H new ATOM 0 HA3 GLY A 9 -14.933 0.641 1.977 1.00 60.22 H new ATOM 116 N PHE A 10 -13.385 -0.679 -0.147 1.00 54.31 N ATOM 117 CA PHE A 10 -12.388 -1.641 -0.584 1.00 3.34 C ATOM 118 C PHE A 10 -11.260 -0.951 -1.353 1.00 12.32 C ATOM 119 O PHE A 10 -10.191 -1.529 -1.546 1.00 22.43 O ATOM 120 CB PHE A 10 -13.095 -2.629 -1.514 1.00 34.50 C ATOM 121 CG PHE A 10 -12.156 -3.633 -2.185 1.00 10.24 C ATOM 122 CD1 PHE A 10 -11.298 -4.372 -1.429 1.00 73.33 C ATOM 123 CD2 PHE A 10 -12.179 -3.788 -3.535 1.00 0.14 C ATOM 124 CE1 PHE A 10 -10.428 -5.304 -2.052 1.00 41.10 C ATOM 125 CE2 PHE A 10 -11.307 -4.721 -4.158 1.00 44.52 C ATOM 126 CZ PHE A 10 -10.450 -5.459 -3.403 1.00 1.01 C ATOM 0 H PHE A 10 -14.252 -0.690 -0.684 1.00 54.31 H new ATOM 0 HA PHE A 10 -11.949 -2.140 0.280 1.00 3.34 H new ATOM 0 HB2 PHE A 10 -13.846 -3.175 -0.944 1.00 34.50 H new ATOM 0 HB3 PHE A 10 -13.624 -2.070 -2.286 1.00 34.50 H new ATOM 0 HD1 PHE A 10 -11.280 -4.249 -0.356 1.00 73.33 H new ATOM 0 HD2 PHE A 10 -12.860 -3.202 -4.134 1.00 0.14 H new ATOM 0 HE1 PHE A 10 -9.748 -5.891 -1.453 1.00 41.10 H new ATOM 0 HE2 PHE A 10 -11.325 -4.844 -5.231 1.00 44.52 H new ATOM 0 HZ PHE A 10 -9.787 -6.168 -3.876 1.00 1.01 H new ATOM 136 N LEU A 11 -11.536 0.275 -1.772 1.00 70.33 N ATOM 137 CA LEU A 11 -10.559 1.050 -2.517 1.00 0.30 C ATOM 138 C LEU A 11 -9.452 1.514 -1.568 1.00 41.32 C ATOM 139 O LEU A 11 -8.271 1.440 -1.902 1.00 63.33 O ATOM 140 CB LEU A 11 -11.242 2.193 -3.270 1.00 3.05 C ATOM 141 CG LEU A 11 -10.387 2.912 -4.316 1.00 54.43 C ATOM 142 CD1 LEU A 11 -11.246 3.832 -5.186 1.00 70.02 C ATOM 143 CD2 LEU A 11 -9.230 3.663 -3.656 1.00 30.23 C ATOM 0 H LEU A 11 -12.423 0.751 -1.609 1.00 70.33 H new ATOM 0 HA LEU A 11 -10.087 0.433 -3.282 1.00 0.30 H new ATOM 0 HB2 LEU A 11 -12.129 1.797 -3.764 1.00 3.05 H new ATOM 0 HB3 LEU A 11 -11.584 2.928 -2.542 1.00 3.05 H new ATOM 0 HG LEU A 11 -9.949 2.162 -4.974 1.00 54.43 H new ATOM 0 HD11 LEU A 11 -10.615 4.331 -5.921 1.00 70.02 H new ATOM 0 HD12 LEU A 11 -12.005 3.242 -5.700 1.00 70.02 H new ATOM 0 HD13 LEU A 11 -11.731 4.579 -4.557 1.00 70.02 H new ATOM 0 HD21 LEU A 11 -8.638 4.165 -4.422 1.00 30.23 H new ATOM 0 HD22 LEU A 11 -9.626 4.403 -2.960 1.00 30.23 H new ATOM 0 HD23 LEU A 11 -8.600 2.957 -3.115 1.00 30.23 H new ATOM 155 N ALA A 12 -9.874 1.982 -0.402 1.00 11.42 N ATOM 156 CA ALA A 12 -8.933 2.457 0.599 1.00 75.13 C ATOM 157 C ALA A 12 -7.960 1.331 0.954 1.00 72.04 C ATOM 158 O ALA A 12 -6.759 1.562 1.084 1.00 40.03 O ATOM 159 CB ALA A 12 -9.701 2.970 1.818 1.00 40.14 C ATOM 0 H ALA A 12 -10.855 2.042 -0.128 1.00 11.42 H new ATOM 0 HA ALA A 12 -8.346 3.289 0.210 1.00 75.13 H new ATOM 0 HB1 ALA A 12 -8.996 3.326 2.569 1.00 40.14 H new ATOM 0 HB2 ALA A 12 -10.356 3.788 1.518 1.00 40.14 H new ATOM 0 HB3 ALA A 12 -10.300 2.162 2.237 1.00 40.14 H new ATOM 165 N ALA A 13 -8.516 0.136 1.101 1.00 65.31 N ATOM 166 CA ALA A 13 -7.712 -1.026 1.438 1.00 61.01 C ATOM 167 C ALA A 13 -6.543 -1.135 0.458 1.00 33.42 C ATOM 168 O ALA A 13 -5.408 -1.382 0.863 1.00 43.42 O ATOM 169 CB ALA A 13 -8.594 -2.276 1.434 1.00 64.05 C ATOM 0 H ALA A 13 -9.513 -0.051 0.993 1.00 65.31 H new ATOM 0 HA ALA A 13 -7.294 -0.925 2.439 1.00 61.01 H new ATOM 0 HB1 ALA A 13 -7.991 -3.148 1.687 1.00 64.05 H new ATOM 0 HB2 ALA A 13 -9.391 -2.161 2.168 1.00 64.05 H new ATOM 0 HB3 ALA A 13 -9.029 -2.411 0.444 1.00 64.05 H new ATOM 289 N GLU A 21 7.163 3.397 -8.018 1.00 74.03 N ATOM 290 CA GLU A 21 6.403 3.663 -9.228 1.00 72.14 C ATOM 291 C GLU A 21 6.044 2.351 -9.928 1.00 53.33 C ATOM 292 O GLU A 21 4.909 2.168 -10.369 1.00 10.04 O ATOM 293 CB GLU A 21 7.173 4.593 -10.167 1.00 44.13 C ATOM 294 CG GLU A 21 6.226 5.553 -10.888 1.00 74.34 C ATOM 295 CD GLU A 21 6.368 5.428 -12.406 1.00 3.31 C ATOM 296 OE1 GLU A 21 6.447 4.307 -12.932 1.00 45.21 O ATOM 297 OE2 GLU A 21 6.397 6.548 -13.045 1.00 13.20 O ATOM 0 HA GLU A 21 5.478 4.168 -8.949 1.00 72.14 H new ATOM 0 HB2 GLU A 21 7.909 5.162 -9.598 1.00 44.13 H new ATOM 0 HB3 GLU A 21 7.723 4.002 -10.899 1.00 44.13 H new ATOM 0 HG2 GLU A 21 5.197 5.341 -10.597 1.00 74.34 H new ATOM 0 HG3 GLU A 21 6.439 6.577 -10.583 1.00 74.34 H new ATOM 305 N GLN A 22 7.031 1.471 -10.009 1.00 34.31 N ATOM 306 CA GLN A 22 6.834 0.181 -10.649 1.00 65.25 C ATOM 307 C GLN A 22 5.786 -0.634 -9.887 1.00 23.13 C ATOM 308 O GLN A 22 4.802 -1.085 -10.470 1.00 51.24 O ATOM 309 CB GLN A 22 8.154 -0.585 -10.756 1.00 72.05 C ATOM 310 CG GLN A 22 8.809 -0.360 -12.120 1.00 35.34 C ATOM 311 CD GLN A 22 9.819 0.787 -12.060 1.00 3.20 C ATOM 312 OE1 GLN A 22 9.926 1.504 -11.079 1.00 20.45 O ATOM 313 NE2 GLN A 22 10.553 0.919 -13.161 1.00 25.45 N ATOM 0 H GLN A 22 7.970 1.626 -9.642 1.00 34.31 H new ATOM 0 HA GLN A 22 6.468 0.351 -11.662 1.00 65.25 H new ATOM 0 HB2 GLN A 22 8.831 -0.262 -9.966 1.00 72.05 H new ATOM 0 HB3 GLN A 22 7.974 -1.650 -10.606 1.00 72.05 H new ATOM 0 HG2 GLN A 22 9.309 -1.273 -12.442 1.00 35.34 H new ATOM 0 HG3 GLN A 22 8.043 -0.137 -12.863 1.00 35.34 H new ATOM 0 HE21 GLN A 22 10.412 0.284 -13.947 1.00 25.45 H new ATOM 0 HE22 GLN A 22 11.257 1.655 -13.220 1.00 25.45 H new ATOM 322 N GLU A 23 6.035 -0.798 -8.596 1.00 1.23 N ATOM 323 CA GLU A 23 5.126 -1.551 -7.749 1.00 55.21 C ATOM 324 C GLU A 23 3.708 -0.987 -7.858 1.00 4.33 C ATOM 325 O GLU A 23 2.733 -1.737 -7.826 1.00 45.21 O ATOM 326 CB GLU A 23 5.605 -1.553 -6.296 1.00 13.31 C ATOM 327 CG GLU A 23 4.614 -0.819 -5.391 1.00 25.34 C ATOM 328 CD GLU A 23 5.083 -0.839 -3.934 1.00 31.51 C ATOM 329 OE1 GLU A 23 6.150 -1.395 -3.634 1.00 33.13 O ATOM 330 OE2 GLU A 23 4.297 -0.248 -3.101 1.00 51.33 O ATOM 0 H GLU A 23 6.853 -0.422 -8.116 1.00 1.23 H new ATOM 0 HA GLU A 23 5.112 -2.585 -8.094 1.00 55.21 H new ATOM 0 HB2 GLU A 23 5.726 -2.580 -5.951 1.00 13.31 H new ATOM 0 HB3 GLU A 23 6.583 -1.077 -6.231 1.00 13.31 H new ATOM 0 HG2 GLU A 23 4.504 0.212 -5.727 1.00 25.34 H new ATOM 0 HG3 GLU A 23 3.632 -1.286 -5.467 1.00 25.34 H new ATOM 338 N LEU A 24 3.638 0.330 -7.986 1.00 62.03 N ATOM 339 CA LEU A 24 2.356 1.004 -8.100 1.00 42.13 C ATOM 340 C LEU A 24 1.750 0.709 -9.473 1.00 1.13 C ATOM 341 O LEU A 24 0.537 0.556 -9.601 1.00 11.41 O ATOM 342 CB LEU A 24 2.507 2.496 -7.801 1.00 63.31 C ATOM 343 CG LEU A 24 1.229 3.231 -7.392 1.00 71.45 C ATOM 344 CD1 LEU A 24 1.534 4.353 -6.398 1.00 41.40 C ATOM 345 CD2 LEU A 24 0.475 3.746 -8.621 1.00 14.13 C ATOM 0 H LEU A 24 4.449 0.948 -8.013 1.00 62.03 H new ATOM 0 HA LEU A 24 1.657 0.623 -7.355 1.00 42.13 H new ATOM 0 HB2 LEU A 24 3.241 2.614 -7.004 1.00 63.31 H new ATOM 0 HB3 LEU A 24 2.916 2.984 -8.686 1.00 63.31 H new ATOM 0 HG LEU A 24 0.576 2.521 -6.886 1.00 71.45 H new ATOM 0 HD11 LEU A 24 0.608 4.858 -6.124 1.00 41.40 H new ATOM 0 HD12 LEU A 24 1.995 3.932 -5.505 1.00 41.40 H new ATOM 0 HD13 LEU A 24 2.217 5.069 -6.856 1.00 41.40 H new ATOM 0 HD21 LEU A 24 -0.429 4.264 -8.302 1.00 14.13 H new ATOM 0 HD22 LEU A 24 1.112 4.435 -9.176 1.00 14.13 H new ATOM 0 HD23 LEU A 24 0.205 2.906 -9.261 1.00 14.13 H new ATOM 357 N LEU A 25 2.624 0.639 -10.467 1.00 65.53 N ATOM 358 CA LEU A 25 2.191 0.366 -11.826 1.00 74.54 C ATOM 359 C LEU A 25 1.766 -1.099 -11.937 1.00 72.31 C ATOM 360 O LEU A 25 0.914 -1.442 -12.755 1.00 54.24 O ATOM 361 CB LEU A 25 3.277 0.769 -12.826 1.00 74.33 C ATOM 362 CG LEU A 25 3.029 0.370 -14.282 1.00 11.23 C ATOM 363 CD1 LEU A 25 1.745 1.008 -14.816 1.00 42.55 C ATOM 364 CD2 LEU A 25 4.240 0.703 -15.156 1.00 44.41 C ATOM 0 H LEU A 25 3.630 0.767 -10.357 1.00 65.53 H new ATOM 0 HA LEU A 25 1.319 0.971 -12.076 1.00 74.54 H new ATOM 0 HB2 LEU A 25 3.400 1.851 -12.782 1.00 74.33 H new ATOM 0 HB3 LEU A 25 4.221 0.328 -12.505 1.00 74.33 H new ATOM 0 HG LEU A 25 2.891 -0.711 -14.320 1.00 11.23 H new ATOM 0 HD11 LEU A 25 1.593 0.708 -15.853 1.00 42.55 H new ATOM 0 HD12 LEU A 25 0.898 0.678 -14.215 1.00 42.55 H new ATOM 0 HD13 LEU A 25 1.828 2.093 -14.761 1.00 42.55 H new ATOM 0 HD21 LEU A 25 4.037 0.409 -16.186 1.00 44.41 H new ATOM 0 HD22 LEU A 25 4.434 1.775 -15.116 1.00 44.41 H new ATOM 0 HD23 LEU A 25 5.113 0.162 -14.790 1.00 44.41 H new ATOM 376 N GLU A 26 2.380 -1.924 -11.102 1.00 1.14 N ATOM 377 CA GLU A 26 2.076 -3.345 -11.096 1.00 11.45 C ATOM 378 C GLU A 26 0.705 -3.592 -10.465 1.00 41.33 C ATOM 379 O GLU A 26 -0.045 -4.454 -10.918 1.00 32.01 O ATOM 380 CB GLU A 26 3.166 -4.136 -10.368 1.00 73.43 C ATOM 381 CG GLU A 26 4.209 -4.665 -11.354 1.00 12.34 C ATOM 382 CD GLU A 26 4.019 -6.163 -11.602 1.00 41.11 C ATOM 383 OE1 GLU A 26 3.560 -6.558 -12.684 1.00 11.30 O ATOM 384 OE2 GLU A 26 4.367 -6.927 -10.622 1.00 12.14 O ATOM 0 H GLU A 26 3.086 -1.636 -10.425 1.00 1.14 H new ATOM 0 HA GLU A 26 2.047 -3.695 -12.128 1.00 11.45 H new ATOM 0 HB2 GLU A 26 3.650 -3.499 -9.628 1.00 73.43 H new ATOM 0 HB3 GLU A 26 2.716 -4.969 -9.827 1.00 73.43 H new ATOM 0 HG2 GLU A 26 4.131 -4.124 -12.297 1.00 12.34 H new ATOM 0 HG3 GLU A 26 5.210 -4.481 -10.963 1.00 12.34 H new ATOM 392 N LEU A 27 0.420 -2.820 -9.427 1.00 44.11 N ATOM 393 CA LEU A 27 -0.848 -2.944 -8.728 1.00 40.11 C ATOM 394 C LEU A 27 -1.936 -2.217 -9.521 1.00 64.32 C ATOM 395 O LEU A 27 -3.107 -2.590 -9.462 1.00 1.15 O ATOM 396 CB LEU A 27 -0.713 -2.460 -7.283 1.00 43.11 C ATOM 397 CG LEU A 27 -1.196 -3.430 -6.203 1.00 5.12 C ATOM 398 CD1 LEU A 27 -2.708 -3.638 -6.289 1.00 14.31 C ATOM 399 CD2 LEU A 27 -0.429 -4.752 -6.272 1.00 15.30 C ATOM 0 H LEU A 27 1.045 -2.106 -9.053 1.00 44.11 H new ATOM 0 HA LEU A 27 -1.146 -3.990 -8.663 1.00 40.11 H new ATOM 0 HB2 LEU A 27 0.336 -2.230 -7.094 1.00 43.11 H new ATOM 0 HB3 LEU A 27 -1.267 -1.527 -7.180 1.00 43.11 H new ATOM 0 HG LEU A 27 -0.988 -2.988 -5.229 1.00 5.12 H new ATOM 0 HD11 LEU A 27 -3.025 -4.332 -5.510 1.00 14.31 H new ATOM 0 HD12 LEU A 27 -3.215 -2.683 -6.152 1.00 14.31 H new ATOM 0 HD13 LEU A 27 -2.964 -4.048 -7.266 1.00 14.31 H new ATOM 0 HD21 LEU A 27 -0.791 -5.424 -5.494 1.00 15.30 H new ATOM 0 HD22 LEU A 27 -0.583 -5.211 -7.248 1.00 15.30 H new ATOM 0 HD23 LEU A 27 0.634 -4.564 -6.123 1.00 15.30 H new ATOM 411 N ASP A 28 -1.511 -1.191 -10.243 1.00 25.50 N ATOM 412 CA ASP A 28 -2.434 -0.407 -11.047 1.00 42.35 C ATOM 413 C ASP A 28 -2.981 -1.277 -12.180 1.00 53.32 C ATOM 414 O ASP A 28 -4.195 -1.385 -12.353 1.00 15.20 O ATOM 415 CB ASP A 28 -1.731 0.798 -11.674 1.00 71.25 C ATOM 416 CG ASP A 28 -2.651 1.761 -12.429 1.00 3.35 C ATOM 417 OD1 ASP A 28 -3.678 2.210 -11.900 1.00 63.42 O ATOM 418 OD2 ASP A 28 -2.270 2.051 -13.627 1.00 13.03 O ATOM 0 H ASP A 28 -0.539 -0.884 -10.288 1.00 25.50 H new ATOM 0 HA ASP A 28 -3.236 -0.058 -10.397 1.00 42.35 H new ATOM 0 HB2 ASP A 28 -1.218 1.351 -10.887 1.00 71.25 H new ATOM 0 HB3 ASP A 28 -0.965 0.437 -12.361 1.00 71.25 H new ATOM 424 N LYS A 29 -2.061 -1.876 -12.921 1.00 13.52 N ATOM 425 CA LYS A 29 -2.436 -2.733 -14.033 1.00 54.13 C ATOM 426 C LYS A 29 -3.265 -3.908 -13.508 1.00 11.13 C ATOM 427 O LYS A 29 -4.201 -4.355 -14.168 1.00 54.13 O ATOM 428 CB LYS A 29 -1.198 -3.159 -14.824 1.00 2.31 C ATOM 429 CG LYS A 29 -0.468 -4.306 -14.123 1.00 15.11 C ATOM 430 CD LYS A 29 0.612 -4.902 -15.028 1.00 2.10 C ATOM 431 CE LYS A 29 -0.002 -5.833 -16.076 1.00 11.21 C ATOM 432 NZ LYS A 29 -0.332 -7.144 -15.474 1.00 1.14 N ATOM 0 H LYS A 29 -1.056 -1.785 -12.773 1.00 13.52 H new ATOM 0 HA LYS A 29 -3.064 -2.188 -14.738 1.00 54.13 H new ATOM 0 HB2 LYS A 29 -1.492 -3.469 -15.827 1.00 2.31 H new ATOM 0 HB3 LYS A 29 -0.524 -2.310 -14.937 1.00 2.31 H new ATOM 0 HG2 LYS A 29 -0.015 -3.944 -13.200 1.00 15.11 H new ATOM 0 HG3 LYS A 29 -1.183 -5.081 -13.845 1.00 15.11 H new ATOM 0 HD2 LYS A 29 1.158 -4.100 -15.524 1.00 2.10 H new ATOM 0 HD3 LYS A 29 1.333 -5.453 -14.425 1.00 2.10 H new ATOM 0 HE2 LYS A 29 -0.902 -5.380 -16.491 1.00 11.21 H new ATOM 0 HE3 LYS A 29 0.696 -5.971 -16.902 1.00 11.21 H new ATOM 0 HZ1 LYS A 29 -0.652 -7.797 -16.218 1.00 1.14 H new ATOM 0 HZ2 LYS A 29 0.512 -7.535 -15.010 1.00 1.14 H new ATOM 0 HZ3 LYS A 29 -1.088 -7.023 -14.771 1.00 1.14 H new ATOM 445 N TRP A 30 -2.890 -4.374 -12.327 1.00 45.54 N ATOM 446 CA TRP A 30 -3.587 -5.487 -11.705 1.00 1.34 C ATOM 447 C TRP A 30 -5.039 -5.068 -11.474 1.00 72.31 C ATOM 448 O TRP A 30 -5.955 -5.637 -12.065 1.00 55.14 O ATOM 449 CB TRP A 30 -2.880 -5.929 -10.422 1.00 41.34 C ATOM 450 CG TRP A 30 -3.573 -7.083 -9.695 1.00 53.24 C ATOM 451 CD1 TRP A 30 -3.359 -8.397 -9.840 1.00 2.52 C ATOM 452 CD2 TRP A 30 -4.610 -6.971 -8.697 1.00 44.34 C ATOM 453 NE1 TRP A 30 -4.177 -9.138 -9.012 1.00 2.34 N ATOM 454 CE2 TRP A 30 -4.962 -8.243 -8.294 1.00 14.13 C ATOM 455 CE3 TRP A 30 -5.229 -5.833 -8.152 1.00 43.32 C ATOM 456 CZ2 TRP A 30 -5.945 -8.499 -7.331 1.00 10.23 C ATOM 457 CZ3 TRP A 30 -6.210 -6.105 -7.189 1.00 22.45 C ATOM 458 CH2 TRP A 30 -6.576 -7.380 -6.774 1.00 5.24 C ATOM 0 H TRP A 30 -2.112 -4.001 -11.783 1.00 45.54 H new ATOM 0 HA TRP A 30 -3.578 -6.360 -12.358 1.00 1.34 H new ATOM 0 HB2 TRP A 30 -1.860 -6.227 -10.666 1.00 41.34 H new ATOM 0 HB3 TRP A 30 -2.810 -5.077 -9.746 1.00 41.34 H new ATOM 0 HD1 TRP A 30 -2.636 -8.823 -10.520 1.00 2.52 H new ATOM 0 HE1 TRP A 30 -4.201 -10.155 -8.940 1.00 2.34 H new ATOM 0 HE3 TRP A 30 -4.969 -4.828 -8.452 1.00 43.32 H new ATOM 0 HZ2 TRP A 30 -6.203 -9.505 -7.034 1.00 10.23 H new ATOM 0 HZ3 TRP A 30 -6.717 -5.265 -6.738 1.00 22.45 H new ATOM 0 HH2 TRP A 30 -7.344 -7.507 -6.025 1.00 5.24 H new ATOM 469 N ALA A 31 -5.205 -4.074 -10.613 1.00 4.23 N ATOM 470 CA ALA A 31 -6.530 -3.571 -10.297 1.00 43.34 C ATOM 471 C ALA A 31 -7.248 -3.186 -11.592 1.00 21.00 C ATOM 472 O ALA A 31 -8.475 -3.231 -11.663 1.00 4.12 O ATOM 473 CB ALA A 31 -6.412 -2.395 -9.325 1.00 12.20 C ATOM 0 H ALA A 31 -4.443 -3.604 -10.125 1.00 4.23 H new ATOM 0 HA ALA A 31 -7.125 -4.341 -9.807 1.00 43.34 H new ATOM 0 HB1 ALA A 31 -7.407 -2.018 -9.088 1.00 12.20 H new ATOM 0 HB2 ALA A 31 -5.922 -2.727 -8.410 1.00 12.20 H new ATOM 0 HB3 ALA A 31 -5.823 -1.601 -9.784 1.00 12.20 H new ATOM 479 N SER A 32 -6.451 -2.817 -12.585 1.00 73.03 N ATOM 480 CA SER A 32 -6.995 -2.425 -13.874 1.00 50.12 C ATOM 481 C SER A 32 -7.946 -3.506 -14.391 1.00 51.03 C ATOM 482 O SER A 32 -8.920 -3.204 -15.080 1.00 71.11 O ATOM 483 CB SER A 32 -5.879 -2.171 -14.888 1.00 24.24 C ATOM 484 OG SER A 32 -6.277 -1.254 -15.903 1.00 71.45 O ATOM 0 H SER A 32 -5.434 -2.781 -12.522 1.00 73.03 H new ATOM 0 HA SER A 32 -7.549 -1.495 -13.743 1.00 50.12 H new ATOM 0 HB2 SER A 32 -5.002 -1.781 -14.371 1.00 24.24 H new ATOM 0 HB3 SER A 32 -5.585 -3.115 -15.347 1.00 24.24 H new ATOM 0 HG SER A 32 -5.536 -1.118 -16.530 1.00 71.45 H new ATOM 490 N LEU A 33 -7.631 -4.744 -14.039 1.00 14.10 N ATOM 491 CA LEU A 33 -8.446 -5.872 -14.460 1.00 1.12 C ATOM 492 C LEU A 33 -9.905 -5.611 -14.080 1.00 1.50 C ATOM 493 O LEU A 33 -10.811 -5.876 -14.867 1.00 73.24 O ATOM 494 CB LEU A 33 -7.886 -7.178 -13.893 1.00 45.33 C ATOM 495 CG LEU A 33 -8.001 -7.354 -12.376 1.00 11.21 C ATOM 496 CD1 LEU A 33 -9.311 -8.052 -12.003 1.00 3.22 C ATOM 497 CD2 LEU A 33 -6.781 -8.088 -11.816 1.00 64.14 C ATOM 0 H LEU A 33 -6.823 -4.991 -13.467 1.00 14.10 H new ATOM 0 HA LEU A 33 -8.414 -5.983 -15.544 1.00 1.12 H new ATOM 0 HB2 LEU A 33 -8.399 -8.010 -14.375 1.00 45.33 H new ATOM 0 HB3 LEU A 33 -6.834 -7.249 -14.169 1.00 45.33 H new ATOM 0 HG LEU A 33 -8.021 -6.365 -11.917 1.00 11.21 H new ATOM 0 HD11 LEU A 33 -9.368 -8.165 -10.920 1.00 3.22 H new ATOM 0 HD12 LEU A 33 -10.154 -7.454 -12.350 1.00 3.22 H new ATOM 0 HD13 LEU A 33 -9.346 -9.035 -12.472 1.00 3.22 H new ATOM 0 HD21 LEU A 33 -6.887 -8.200 -10.737 1.00 64.14 H new ATOM 0 HD22 LEU A 33 -6.705 -9.073 -12.277 1.00 64.14 H new ATOM 0 HD23 LEU A 33 -5.880 -7.515 -12.034 1.00 64.14 H new ATOM 509 N TRP A 34 -10.085 -5.096 -12.872 1.00 71.35 N ATOM 510 CA TRP A 34 -11.419 -4.796 -12.378 1.00 15.11 C ATOM 511 C TRP A 34 -12.074 -3.813 -13.351 1.00 61.13 C ATOM 512 O TRP A 34 -13.232 -3.986 -13.728 1.00 12.11 O ATOM 513 CB TRP A 34 -11.367 -4.271 -10.943 1.00 4.41 C ATOM 514 CG TRP A 34 -11.031 -5.340 -9.901 1.00 51.41 C ATOM 515 CD1 TRP A 34 -9.842 -5.904 -9.650 1.00 41.33 C ATOM 516 CD2 TRP A 34 -11.951 -5.956 -8.973 1.00 20.54 C ATOM 517 NE1 TRP A 34 -9.927 -6.833 -8.633 1.00 14.50 N ATOM 518 CE2 TRP A 34 -11.250 -6.866 -8.209 1.00 30.42 C ATOM 519 CE3 TRP A 34 -13.329 -5.749 -8.787 1.00 30.04 C ATOM 520 CZ2 TRP A 34 -11.843 -7.642 -7.206 1.00 22.21 C ATOM 521 CZ3 TRP A 34 -13.907 -6.533 -7.780 1.00 21.23 C ATOM 522 CH2 TRP A 34 -13.215 -7.454 -7.002 1.00 34.40 C ATOM 0 H TRP A 34 -9.330 -4.879 -12.221 1.00 71.35 H new ATOM 0 HA TRP A 34 -12.026 -5.700 -12.335 1.00 15.11 H new ATOM 0 HB2 TRP A 34 -10.624 -3.475 -10.885 1.00 4.41 H new ATOM 0 HB3 TRP A 34 -12.331 -3.826 -10.695 1.00 4.41 H new ATOM 0 HD1 TRP A 34 -8.931 -5.662 -10.177 1.00 41.33 H new ATOM 0 HE1 TRP A 34 -9.160 -7.393 -8.261 1.00 14.50 H new ATOM 0 HE3 TRP A 34 -13.897 -5.042 -9.374 1.00 30.04 H new ATOM 0 HZ2 TRP A 34 -11.272 -8.348 -6.621 1.00 22.21 H new ATOM 0 HZ3 TRP A 34 -14.964 -6.413 -7.595 1.00 21.23 H new ATOM 0 HH2 TRP A 34 -13.734 -8.022 -6.244 1.00 34.40 H new ATOM 533 N ASN A 35 -11.305 -2.803 -13.728 1.00 33.32 N ATOM 534 CA ASN A 35 -11.796 -1.792 -14.649 1.00 51.31 C ATOM 535 C ASN A 35 -11.233 -2.064 -16.046 1.00 44.45 C ATOM 536 O ASN A 35 -10.630 -1.184 -16.658 1.00 72.31 O ATOM 537 CB ASN A 35 -11.346 -0.394 -14.223 1.00 23.40 C ATOM 538 CG ASN A 35 -11.673 -0.137 -12.750 1.00 31.32 C ATOM 539 OD1 ASN A 35 -12.768 0.266 -12.392 1.00 5.43 O ATOM 540 ND2 ASN A 35 -10.666 -0.393 -11.920 1.00 2.10 N ATOM 0 H ASN A 35 -10.345 -2.663 -13.413 1.00 33.32 H new ATOM 0 HA ASN A 35 -12.885 -1.836 -14.649 1.00 51.31 H new ATOM 0 HB2 ASN A 35 -10.273 -0.288 -14.385 1.00 23.40 H new ATOM 0 HB3 ASN A 35 -11.837 0.355 -14.844 1.00 23.40 H new ATOM 0 HD21 ASN A 35 -10.784 -0.254 -10.916 1.00 2.10 H new ATOM 0 HD22 ASN A 35 -9.775 -0.728 -12.287 1.00 2.10 H new