USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 162 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 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.512 -1.827 -1.123 1.00 13.52 N ATOM 28 CA GLY A 3 -22.531 -2.624 -1.840 1.00 53.30 C ATOM 29 C GLY A 3 -21.639 -1.741 -2.714 1.00 25.14 C ATOM 30 O GLY A 3 -20.460 -2.036 -2.901 1.00 14.12 O ATOM 0 HA2 GLY A 3 -21.917 -3.177 -1.129 1.00 53.30 H new ATOM 0 HA3 GLY A 3 -23.040 -3.361 -2.462 1.00 53.30 H new ATOM 34 N ALA A 4 -22.237 -0.676 -3.227 1.00 0.21 N ATOM 35 CA ALA A 4 -21.512 0.253 -4.078 1.00 0.31 C ATOM 36 C ALA A 4 -20.540 1.068 -3.223 1.00 73.45 C ATOM 37 O ALA A 4 -19.412 1.331 -3.639 1.00 61.22 O ATOM 38 CB ALA A 4 -22.506 1.137 -4.833 1.00 72.21 C ATOM 0 H ALA A 4 -23.216 -0.435 -3.070 1.00 0.21 H new ATOM 0 HA ALA A 4 -20.925 -0.286 -4.822 1.00 0.31 H new ATOM 0 HB1 ALA A 4 -21.962 1.833 -5.471 1.00 72.21 H new ATOM 0 HB2 ALA A 4 -23.154 0.513 -5.448 1.00 72.21 H new ATOM 0 HB3 ALA A 4 -23.111 1.696 -4.119 1.00 72.21 H new ATOM 44 N LEU A 5 -21.011 1.444 -2.044 1.00 53.22 N ATOM 45 CA LEU A 5 -20.197 2.224 -1.126 1.00 33.32 C ATOM 46 C LEU A 5 -19.025 1.370 -0.639 1.00 33.24 C ATOM 47 O LEU A 5 -17.897 1.853 -0.546 1.00 62.54 O ATOM 48 CB LEU A 5 -21.058 2.791 0.005 1.00 71.31 C ATOM 49 CG LEU A 5 -20.827 4.264 0.350 1.00 45.33 C ATOM 50 CD1 LEU A 5 -19.428 4.478 0.930 1.00 71.15 C ATOM 51 CD2 LEU A 5 -21.088 5.158 -0.863 1.00 50.42 C ATOM 0 H LEU A 5 -21.946 1.223 -1.702 1.00 53.22 H new ATOM 0 HA LEU A 5 -19.771 3.089 -1.635 1.00 33.32 H new ATOM 0 HB2 LEU A 5 -22.106 2.661 -0.263 1.00 71.31 H new ATOM 0 HB3 LEU A 5 -20.882 2.196 0.902 1.00 71.31 H new ATOM 0 HG LEU A 5 -21.542 4.551 1.121 1.00 45.33 H new ATOM 0 HD11 LEU A 5 -19.290 5.533 1.167 1.00 71.15 H new ATOM 0 HD12 LEU A 5 -19.316 3.885 1.838 1.00 71.15 H new ATOM 0 HD13 LEU A 5 -18.680 4.169 0.200 1.00 71.15 H new ATOM 0 HD21 LEU A 5 -20.917 6.200 -0.591 1.00 50.42 H new ATOM 0 HD22 LEU A 5 -20.414 4.879 -1.673 1.00 50.42 H new ATOM 0 HD23 LEU A 5 -22.120 5.034 -1.191 1.00 50.42 H new ATOM 63 N PHE A 6 -19.332 0.117 -0.340 1.00 43.13 N ATOM 64 CA PHE A 6 -18.318 -0.809 0.136 1.00 62.33 C ATOM 65 C PHE A 6 -17.313 -1.136 -0.970 1.00 73.43 C ATOM 66 O PHE A 6 -16.106 -1.137 -0.735 1.00 75.33 O ATOM 67 CB PHE A 6 -19.043 -2.093 0.546 1.00 51.04 C ATOM 68 CG PHE A 6 -18.105 -3.249 0.902 1.00 63.03 C ATOM 69 CD1 PHE A 6 -17.938 -3.613 2.202 1.00 53.25 C ATOM 70 CD2 PHE A 6 -17.440 -3.913 -0.081 1.00 14.21 C ATOM 71 CE1 PHE A 6 -17.068 -4.686 2.533 1.00 33.14 C ATOM 72 CE2 PHE A 6 -16.571 -4.986 0.250 1.00 33.20 C ATOM 73 CZ PHE A 6 -16.403 -5.350 1.550 1.00 50.12 C ATOM 0 H PHE A 6 -20.269 -0.279 -0.418 1.00 43.13 H new ATOM 0 HA PHE A 6 -17.771 -0.367 0.969 1.00 62.33 H new ATOM 0 HB2 PHE A 6 -19.682 -1.880 1.403 1.00 51.04 H new ATOM 0 HB3 PHE A 6 -19.696 -2.406 -0.269 1.00 51.04 H new ATOM 0 HD1 PHE A 6 -18.467 -3.086 2.982 1.00 53.25 H new ATOM 0 HD2 PHE A 6 -17.573 -3.624 -1.113 1.00 14.21 H new ATOM 0 HE1 PHE A 6 -16.935 -4.974 3.565 1.00 33.14 H new ATOM 0 HE2 PHE A 6 -16.043 -5.513 -0.531 1.00 33.20 H new ATOM 0 HZ PHE A 6 -15.742 -6.166 1.801 1.00 50.12 H new ATOM 83 N LEU A 7 -17.848 -1.407 -2.152 1.00 34.20 N ATOM 84 CA LEU A 7 -17.012 -1.735 -3.294 1.00 32.31 C ATOM 85 C LEU A 7 -15.992 -0.615 -3.513 1.00 51.34 C ATOM 86 O LEU A 7 -14.825 -0.880 -3.793 1.00 34.30 O ATOM 87 CB LEU A 7 -17.875 -2.029 -4.523 1.00 53.52 C ATOM 88 CG LEU A 7 -18.118 -3.507 -4.833 1.00 12.14 C ATOM 89 CD1 LEU A 7 -16.848 -4.171 -5.369 1.00 4.41 C ATOM 90 CD2 LEU A 7 -18.676 -4.239 -3.611 1.00 62.21 C ATOM 0 H LEU A 7 -18.850 -1.406 -2.343 1.00 34.20 H new ATOM 0 HA LEU A 7 -16.448 -2.648 -3.103 1.00 32.31 H new ATOM 0 HB2 LEU A 7 -18.841 -1.543 -4.389 1.00 53.52 H new ATOM 0 HB3 LEU A 7 -17.404 -1.569 -5.392 1.00 53.52 H new ATOM 0 HG LEU A 7 -18.871 -3.572 -5.618 1.00 12.14 H new ATOM 0 HD11 LEU A 7 -17.048 -5.221 -5.581 1.00 4.41 H new ATOM 0 HD12 LEU A 7 -16.534 -3.669 -6.284 1.00 4.41 H new ATOM 0 HD13 LEU A 7 -16.056 -4.096 -4.624 1.00 4.41 H new ATOM 0 HD21 LEU A 7 -18.840 -5.288 -3.859 1.00 62.21 H new ATOM 0 HD22 LEU A 7 -17.965 -4.167 -2.788 1.00 62.21 H new ATOM 0 HD23 LEU A 7 -19.621 -3.784 -3.315 1.00 62.21 H new ATOM 102 N GLY A 8 -16.471 0.613 -3.376 1.00 44.54 N ATOM 103 CA GLY A 8 -15.615 1.774 -3.555 1.00 5.33 C ATOM 104 C GLY A 8 -14.655 1.934 -2.376 1.00 14.30 C ATOM 105 O GLY A 8 -13.668 2.664 -2.467 1.00 22.42 O ATOM 0 H GLY A 8 -17.440 0.829 -3.143 1.00 44.54 H new ATOM 0 HA2 GLY A 8 -15.047 1.672 -4.480 1.00 5.33 H new ATOM 0 HA3 GLY A 8 -16.228 2.670 -3.654 1.00 5.33 H new ATOM 109 N PHE A 9 -14.974 1.239 -1.293 1.00 23.31 N ATOM 110 CA PHE A 9 -14.152 1.295 -0.097 1.00 30.20 C ATOM 111 C PHE A 9 -12.887 0.450 -0.262 1.00 14.24 C ATOM 112 O PHE A 9 -11.838 0.783 0.287 1.00 32.34 O ATOM 113 CB PHE A 9 -14.988 0.722 1.048 1.00 61.54 C ATOM 114 CG PHE A 9 -14.874 1.507 2.356 1.00 65.20 C ATOM 115 CD1 PHE A 9 -14.181 0.985 3.404 1.00 3.25 C ATOM 116 CD2 PHE A 9 -15.465 2.727 2.470 1.00 53.25 C ATOM 117 CE1 PHE A 9 -14.076 1.714 4.618 1.00 31.12 C ATOM 118 CE2 PHE A 9 -15.358 3.455 3.685 1.00 22.13 C ATOM 119 CZ PHE A 9 -14.667 2.934 4.732 1.00 41.32 C ATOM 0 H PHE A 9 -15.792 0.634 -1.220 1.00 23.31 H new ATOM 0 HA PHE A 9 -13.847 2.323 0.097 1.00 30.20 H new ATOM 0 HB2 PHE A 9 -16.034 0.695 0.742 1.00 61.54 H new ATOM 0 HB3 PHE A 9 -14.682 -0.309 1.227 1.00 61.54 H new ATOM 0 HD1 PHE A 9 -13.711 0.017 3.313 1.00 3.25 H new ATOM 0 HD2 PHE A 9 -16.015 3.141 1.638 1.00 53.25 H new ATOM 0 HE1 PHE A 9 -13.527 1.300 5.451 1.00 31.12 H new ATOM 0 HE2 PHE A 9 -15.827 4.424 3.776 1.00 22.13 H new ATOM 0 HZ PHE A 9 -14.587 3.489 5.655 1.00 41.32 H new ATOM 129 N LEU A 10 -13.028 -0.627 -1.020 1.00 34.42 N ATOM 130 CA LEU A 10 -11.910 -1.522 -1.265 1.00 71.34 C ATOM 131 C LEU A 10 -10.784 -0.749 -1.955 1.00 30.14 C ATOM 132 O LEU A 10 -9.610 -1.080 -1.796 1.00 14.24 O ATOM 133 CB LEU A 10 -12.371 -2.758 -2.039 1.00 21.33 C ATOM 134 CG LEU A 10 -13.503 -3.565 -1.401 1.00 23.05 C ATOM 135 CD1 LEU A 10 -13.676 -4.915 -2.099 1.00 62.41 C ATOM 136 CD2 LEU A 10 -13.284 -3.722 0.105 1.00 30.03 C ATOM 0 H LEU A 10 -13.900 -0.900 -1.473 1.00 34.42 H new ATOM 0 HA LEU A 10 -11.510 -1.896 -0.323 1.00 71.34 H new ATOM 0 HB2 LEU A 10 -12.692 -2.442 -3.032 1.00 21.33 H new ATOM 0 HB3 LEU A 10 -11.514 -3.417 -2.176 1.00 21.33 H new ATOM 0 HG LEU A 10 -14.433 -3.012 -1.535 1.00 23.05 H new ATOM 0 HD11 LEU A 10 -14.487 -5.468 -1.625 1.00 62.41 H new ATOM 0 HD12 LEU A 10 -13.913 -4.753 -3.151 1.00 62.41 H new ATOM 0 HD13 LEU A 10 -12.752 -5.487 -2.019 1.00 62.41 H new ATOM 0 HD21 LEU A 10 -14.103 -4.300 0.534 1.00 30.03 H new ATOM 0 HD22 LEU A 10 -12.342 -4.241 0.284 1.00 30.03 H new ATOM 0 HD23 LEU A 10 -13.251 -2.738 0.572 1.00 30.03 H new ATOM 148 N GLY A 11 -11.182 0.267 -2.708 1.00 24.32 N ATOM 149 CA GLY A 11 -10.222 1.090 -3.423 1.00 64.42 C ATOM 150 C GLY A 11 -9.234 1.745 -2.457 1.00 12.13 C ATOM 151 O GLY A 11 -8.054 1.890 -2.772 1.00 73.43 O ATOM 0 H GLY A 11 -12.157 0.538 -2.838 1.00 24.32 H new ATOM 0 HA2 GLY A 11 -9.680 0.479 -4.144 1.00 64.42 H new ATOM 0 HA3 GLY A 11 -10.747 1.860 -3.989 1.00 64.42 H new ATOM 155 N ALA A 12 -9.752 2.124 -1.298 1.00 2.13 N ATOM 156 CA ALA A 12 -8.931 2.761 -0.282 1.00 34.40 C ATOM 157 C ALA A 12 -8.305 1.686 0.608 1.00 2.42 C ATOM 158 O ALA A 12 -7.442 1.983 1.433 1.00 13.34 O ATOM 159 CB ALA A 12 -9.779 3.756 0.511 1.00 13.02 C ATOM 0 H ALA A 12 -10.731 2.002 -1.040 1.00 2.13 H new ATOM 0 HA ALA A 12 -8.118 3.323 -0.742 1.00 34.40 H new ATOM 0 HB1 ALA A 12 -9.163 4.233 1.273 1.00 13.02 H new ATOM 0 HB2 ALA A 12 -10.175 4.515 -0.163 1.00 13.02 H new ATOM 0 HB3 ALA A 12 -10.605 3.230 0.990 1.00 13.02 H new ATOM 165 N ALA A 13 -8.765 0.459 0.414 1.00 13.23 N ATOM 166 CA ALA A 13 -8.261 -0.661 1.190 1.00 24.23 C ATOM 167 C ALA A 13 -6.861 -1.030 0.696 1.00 14.35 C ATOM 168 O ALA A 13 -6.143 -1.778 1.356 1.00 44.55 O ATOM 169 CB ALA A 13 -9.241 -1.831 1.092 1.00 64.04 C ATOM 0 H ALA A 13 -9.482 0.216 -0.270 1.00 13.23 H new ATOM 0 HA ALA A 13 -8.178 -0.392 2.243 1.00 24.23 H new ATOM 0 HB1 ALA A 13 -8.863 -2.672 1.674 1.00 64.04 H new ATOM 0 HB2 ALA A 13 -10.212 -1.526 1.483 1.00 64.04 H new ATOM 0 HB3 ALA A 13 -9.347 -2.130 0.049 1.00 64.04 H new ATOM 357 N LEU A 25 -8.354 4.052 10.623 1.00 64.33 N ATOM 358 CA LEU A 25 -9.774 3.745 10.675 1.00 60.43 C ATOM 359 C LEU A 25 -10.017 2.368 10.054 1.00 70.11 C ATOM 360 O LEU A 25 -10.701 1.530 10.640 1.00 55.25 O ATOM 361 CB LEU A 25 -10.588 4.865 10.023 1.00 43.12 C ATOM 362 CG LEU A 25 -11.525 5.639 10.953 1.00 31.43 C ATOM 363 CD1 LEU A 25 -11.218 7.138 10.915 1.00 3.21 C ATOM 364 CD2 LEU A 25 -12.990 5.346 10.622 1.00 31.41 C ATOM 0 HA LEU A 25 -10.115 3.694 11.709 1.00 60.43 H new ATOM 0 HB2 LEU A 25 -9.896 5.572 9.566 1.00 43.12 H new ATOM 0 HB3 LEU A 25 -11.182 4.434 9.217 1.00 43.12 H new ATOM 0 HG LEU A 25 -11.351 5.300 11.974 1.00 31.43 H new ATOM 0 HD11 LEU A 25 -11.898 7.666 11.584 1.00 3.21 H new ATOM 0 HD12 LEU A 25 -10.190 7.307 11.235 1.00 3.21 H new ATOM 0 HD13 LEU A 25 -11.348 7.510 9.899 1.00 3.21 H new ATOM 0 HD21 LEU A 25 -13.635 5.908 11.297 1.00 31.41 H new ATOM 0 HD22 LEU A 25 -13.197 5.641 9.593 1.00 31.41 H new ATOM 0 HD23 LEU A 25 -13.183 4.280 10.740 1.00 31.41 H new ATOM 376 N GLU A 26 -9.443 2.176 8.874 1.00 3.42 N ATOM 377 CA GLU A 26 -9.590 0.915 8.168 1.00 72.32 C ATOM 378 C GLU A 26 -8.675 -0.147 8.783 1.00 33.11 C ATOM 379 O GLU A 26 -8.942 -1.342 8.670 1.00 22.53 O ATOM 380 CB GLU A 26 -9.304 1.086 6.675 1.00 33.10 C ATOM 381 CG GLU A 26 -10.599 1.043 5.860 1.00 51.45 C ATOM 382 CD GLU A 26 -10.302 1.071 4.360 1.00 24.34 C ATOM 383 OE1 GLU A 26 -11.231 1.199 3.548 1.00 22.32 O ATOM 384 OE2 GLU A 26 -9.057 0.954 4.047 1.00 31.41 O ATOM 0 H GLU A 26 -8.876 2.872 8.390 1.00 3.42 H new ATOM 0 HA GLU A 26 -10.623 0.582 8.271 1.00 72.32 H new ATOM 0 HB2 GLU A 26 -8.794 2.034 6.505 1.00 33.10 H new ATOM 0 HB3 GLU A 26 -8.631 0.298 6.337 1.00 33.10 H new ATOM 0 HG2 GLU A 26 -11.159 0.141 6.107 1.00 51.45 H new ATOM 0 HG3 GLU A 26 -11.229 1.892 6.126 1.00 51.45 H new ATOM 392 N LEU A 27 -7.616 0.328 9.420 1.00 51.14 N ATOM 393 CA LEU A 27 -6.660 -0.565 10.054 1.00 32.43 C ATOM 394 C LEU A 27 -7.370 -1.382 11.135 1.00 31.54 C ATOM 395 O LEU A 27 -7.214 -2.600 11.200 1.00 2.55 O ATOM 396 CB LEU A 27 -5.453 0.220 10.570 1.00 74.23 C ATOM 397 CG LEU A 27 -4.244 -0.614 11.000 1.00 51.40 C ATOM 398 CD1 LEU A 27 -2.941 0.161 10.795 1.00 22.15 C ATOM 399 CD2 LEU A 27 -4.400 -1.101 12.442 1.00 41.41 C ATOM 0 H LEU A 27 -7.398 1.320 9.511 1.00 51.14 H new ATOM 0 HA LEU A 27 -6.263 -1.274 9.328 1.00 32.43 H new ATOM 0 HB2 LEU A 27 -5.134 0.911 9.790 1.00 74.23 H new ATOM 0 HB3 LEU A 27 -5.773 0.824 11.419 1.00 74.23 H new ATOM 0 HG LEU A 27 -4.195 -1.498 10.364 1.00 51.40 H new ATOM 0 HD11 LEU A 27 -2.098 -0.455 11.109 1.00 22.15 H new ATOM 0 HD12 LEU A 27 -2.832 0.416 9.741 1.00 22.15 H new ATOM 0 HD13 LEU A 27 -2.964 1.075 11.389 1.00 22.15 H new ATOM 0 HD21 LEU A 27 -3.528 -1.691 12.723 1.00 41.41 H new ATOM 0 HD22 LEU A 27 -4.488 -0.243 13.108 1.00 41.41 H new ATOM 0 HD23 LEU A 27 -5.296 -1.716 12.523 1.00 41.41 H new ATOM 411 N ASP A 28 -8.135 -0.678 11.956 1.00 4.14 N ATOM 412 CA ASP A 28 -8.871 -1.322 13.031 1.00 12.41 C ATOM 413 C ASP A 28 -10.141 -1.959 12.465 1.00 22.43 C ATOM 414 O ASP A 28 -10.746 -2.819 13.103 1.00 31.13 O ATOM 415 CB ASP A 28 -9.286 -0.308 14.099 1.00 34.14 C ATOM 416 CG ASP A 28 -10.784 -0.003 14.153 1.00 31.34 C ATOM 417 OD1 ASP A 28 -11.556 -0.706 14.821 1.00 70.21 O ATOM 418 OD2 ASP A 28 -11.157 1.020 13.462 1.00 13.54 O ATOM 0 H ASP A 28 -8.261 0.333 11.899 1.00 4.14 H new ATOM 0 HA ASP A 28 -8.222 -2.074 13.480 1.00 12.41 H new ATOM 0 HB2 ASP A 28 -8.971 -0.680 15.074 1.00 34.14 H new ATOM 0 HB3 ASP A 28 -8.747 0.623 13.924 1.00 34.14 H new ATOM 424 N LYS A 29 -10.508 -1.512 11.272 1.00 51.50 N ATOM 425 CA LYS A 29 -11.695 -2.027 10.613 1.00 21.41 C ATOM 426 C LYS A 29 -11.415 -3.440 10.098 1.00 44.24 C ATOM 427 O LYS A 29 -12.248 -4.335 10.243 1.00 15.15 O ATOM 428 CB LYS A 29 -12.167 -1.060 9.525 1.00 13.10 C ATOM 429 CG LYS A 29 -13.619 -1.340 9.133 1.00 41.53 C ATOM 430 CD LYS A 29 -13.739 -1.616 7.633 1.00 13.12 C ATOM 431 CE LYS A 29 -15.202 -1.785 7.222 1.00 33.53 C ATOM 432 NZ LYS A 29 -15.295 -2.345 5.854 1.00 52.51 N ATOM 0 H LYS A 29 -10.003 -0.799 10.746 1.00 51.50 H new ATOM 0 HA LYS A 29 -12.520 -2.102 11.321 1.00 21.41 H new ATOM 0 HB2 LYS A 29 -12.074 -0.034 9.881 1.00 13.10 H new ATOM 0 HB3 LYS A 29 -11.526 -1.153 8.648 1.00 13.10 H new ATOM 0 HG2 LYS A 29 -13.992 -2.196 9.695 1.00 41.53 H new ATOM 0 HG3 LYS A 29 -14.243 -0.487 9.400 1.00 41.53 H new ATOM 0 HD2 LYS A 29 -13.292 -0.795 7.072 1.00 13.12 H new ATOM 0 HD3 LYS A 29 -13.180 -2.517 7.380 1.00 13.12 H new ATOM 0 HE2 LYS A 29 -15.710 -2.444 7.926 1.00 33.53 H new ATOM 0 HE3 LYS A 29 -15.711 -0.822 7.262 1.00 33.53 H new ATOM 0 HZ1 LYS A 29 -16.295 -2.453 5.591 1.00 52.51 H new ATOM 0 HZ2 LYS A 29 -14.828 -1.702 5.183 1.00 52.51 H new ATOM 0 HZ3 LYS A 29 -14.827 -3.273 5.826 1.00 52.51 H new ATOM 445 N TRP A 30 -10.239 -3.599 9.510 1.00 75.23 N ATOM 446 CA TRP A 30 -9.838 -4.889 8.973 1.00 50.33 C ATOM 447 C TRP A 30 -9.244 -5.713 10.117 1.00 43.51 C ATOM 448 O TRP A 30 -9.544 -6.898 10.254 1.00 72.44 O ATOM 449 CB TRP A 30 -8.875 -4.718 7.796 1.00 45.54 C ATOM 450 CG TRP A 30 -7.441 -4.381 8.211 1.00 41.10 C ATOM 451 CD1 TRP A 30 -6.796 -3.215 8.076 1.00 53.22 C ATOM 452 CD2 TRP A 30 -6.494 -5.273 8.836 1.00 5.11 C ATOM 453 NE1 TRP A 30 -5.508 -3.289 8.566 1.00 3.31 N ATOM 454 CE2 TRP A 30 -5.319 -4.580 9.044 1.00 24.31 C ATOM 455 CE3 TRP A 30 -6.627 -6.621 9.215 1.00 72.41 C ATOM 456 CZ2 TRP A 30 -4.187 -5.152 9.636 1.00 72.24 C ATOM 457 CZ3 TRP A 30 -5.486 -7.178 9.804 1.00 5.31 C ATOM 458 CH2 TRP A 30 -4.296 -6.494 10.020 1.00 71.12 C ATOM 0 H TRP A 30 -9.550 -2.856 9.393 1.00 75.23 H new ATOM 0 HA TRP A 30 -10.698 -5.423 8.569 1.00 50.33 H new ATOM 0 HB2 TRP A 30 -8.867 -5.637 7.210 1.00 45.54 H new ATOM 0 HB3 TRP A 30 -9.249 -3.928 7.145 1.00 45.54 H new ATOM 0 HD1 TRP A 30 -7.230 -2.328 7.638 1.00 53.22 H new ATOM 0 HE1 TRP A 30 -4.821 -2.535 8.576 1.00 3.31 H new ATOM 0 HE3 TRP A 30 -7.537 -7.182 9.064 1.00 72.41 H new ATOM 0 HZ2 TRP A 30 -3.278 -4.589 9.788 1.00 72.24 H new ATOM 0 HZ3 TRP A 30 -5.534 -8.212 10.112 1.00 5.31 H new ATOM 0 HH2 TRP A 30 -3.459 -6.995 10.482 1.00 71.12 H new ATOM 469 N ALA A 31 -8.415 -5.053 10.911 1.00 12.04 N ATOM 470 CA ALA A 31 -7.777 -5.709 12.039 1.00 14.32 C ATOM 471 C ALA A 31 -8.847 -6.154 13.038 1.00 21.44 C ATOM 472 O ALA A 31 -8.633 -7.089 13.807 1.00 52.34 O ATOM 473 CB ALA A 31 -6.751 -4.763 12.669 1.00 25.45 C ATOM 0 H ALA A 31 -8.170 -4.070 10.795 1.00 12.04 H new ATOM 0 HA ALA A 31 -7.241 -6.599 11.710 1.00 14.32 H new ATOM 0 HB1 ALA A 31 -6.273 -5.256 13.515 1.00 25.45 H new ATOM 0 HB2 ALA A 31 -5.996 -4.500 11.928 1.00 25.45 H new ATOM 0 HB3 ALA A 31 -7.253 -3.858 13.012 1.00 25.45 H new ATOM 479 N SER A 32 -9.977 -5.464 12.991 1.00 51.12 N ATOM 480 CA SER A 32 -11.082 -5.777 13.882 1.00 2.25 C ATOM 481 C SER A 32 -11.403 -7.271 13.813 1.00 34.34 C ATOM 482 O SER A 32 -11.949 -7.836 14.759 1.00 61.42 O ATOM 483 CB SER A 32 -12.321 -4.950 13.532 1.00 43.33 C ATOM 484 OG SER A 32 -13.513 -5.730 13.578 1.00 45.13 O ATOM 0 H SER A 32 -10.151 -4.690 12.350 1.00 51.12 H new ATOM 0 HA SER A 32 -10.784 -5.524 14.899 1.00 2.25 H new ATOM 0 HB2 SER A 32 -12.407 -4.114 14.226 1.00 43.33 H new ATOM 0 HB3 SER A 32 -12.204 -4.525 12.535 1.00 43.33 H new ATOM 0 HG SER A 32 -14.282 -5.166 13.350 1.00 45.13 H new ATOM 490 N LEU A 33 -11.051 -7.868 12.684 1.00 30.41 N ATOM 491 CA LEU A 33 -11.295 -9.285 12.479 1.00 21.30 C ATOM 492 C LEU A 33 -10.702 -10.075 13.646 1.00 54.52 C ATOM 493 O LEU A 33 -11.300 -11.042 14.116 1.00 12.02 O ATOM 494 CB LEU A 33 -10.773 -9.726 11.110 1.00 73.53 C ATOM 495 CG LEU A 33 -9.424 -10.450 11.108 1.00 72.02 C ATOM 496 CD1 LEU A 33 -9.227 -11.238 9.812 1.00 60.03 C ATOM 497 CD2 LEU A 33 -8.276 -9.471 11.363 1.00 1.32 C ATOM 0 H LEU A 33 -10.598 -7.396 11.901 1.00 30.41 H new ATOM 0 HA LEU A 33 -12.366 -9.489 12.467 1.00 21.30 H new ATOM 0 HB2 LEU A 33 -11.515 -10.381 10.654 1.00 73.53 H new ATOM 0 HB3 LEU A 33 -10.691 -8.845 10.473 1.00 73.53 H new ATOM 0 HG LEU A 33 -9.422 -11.170 11.926 1.00 72.02 H new ATOM 0 HD11 LEU A 33 -8.261 -11.743 9.836 1.00 60.03 H new ATOM 0 HD12 LEU A 33 -10.021 -11.978 9.712 1.00 60.03 H new ATOM 0 HD13 LEU A 33 -9.258 -10.555 8.963 1.00 60.03 H new ATOM 0 HD21 LEU A 33 -7.329 -10.011 11.357 1.00 1.32 H new ATOM 0 HD22 LEU A 33 -8.266 -8.711 10.582 1.00 1.32 H new ATOM 0 HD23 LEU A 33 -8.414 -8.993 12.333 1.00 1.32 H new ATOM 509 N TRP A 34 -9.531 -9.633 14.083 1.00 50.43 N ATOM 510 CA TRP A 34 -8.850 -10.287 15.188 1.00 74.01 C ATOM 511 C TRP A 34 -9.847 -10.431 16.340 1.00 2.22 C ATOM 512 O TRP A 34 -10.093 -11.537 16.818 1.00 52.55 O ATOM 513 CB TRP A 34 -7.587 -9.520 15.585 1.00 33.24 C ATOM 514 CG TRP A 34 -6.507 -9.497 14.501 1.00 74.03 C ATOM 515 CD1 TRP A 34 -5.972 -8.431 13.891 1.00 30.24 C ATOM 516 CD2 TRP A 34 -5.848 -10.642 13.920 1.00 52.21 C ATOM 517 NE1 TRP A 34 -5.020 -8.802 12.963 1.00 24.11 N ATOM 518 CE2 TRP A 34 -4.942 -10.190 12.982 1.00 34.33 C ATOM 519 CE3 TRP A 34 -6.010 -12.014 14.179 1.00 4.14 C ATOM 520 CZ2 TRP A 34 -4.129 -11.045 12.227 1.00 21.14 C ATOM 521 CZ3 TRP A 34 -5.192 -12.855 13.417 1.00 72.13 C ATOM 522 CH2 TRP A 34 -4.275 -12.416 12.468 1.00 51.10 C ATOM 0 H TRP A 34 -9.037 -8.831 13.692 1.00 50.43 H new ATOM 0 HA TRP A 34 -8.509 -11.280 14.896 1.00 74.01 H new ATOM 0 HB2 TRP A 34 -7.860 -8.494 15.833 1.00 33.24 H new ATOM 0 HB3 TRP A 34 -7.172 -9.967 16.488 1.00 33.24 H new ATOM 0 HD1 TRP A 34 -6.251 -7.409 14.099 1.00 30.24 H new ATOM 0 HE1 TRP A 34 -4.475 -8.174 12.373 1.00 24.11 H new ATOM 0 HE3 TRP A 34 -6.711 -12.390 14.909 1.00 4.14 H new ATOM 0 HZ2 TRP A 34 -3.427 -10.667 11.498 1.00 21.14 H new ATOM 0 HZ3 TRP A 34 -5.279 -13.920 13.577 1.00 72.13 H new ATOM 0 HH2 TRP A 34 -3.678 -13.130 11.919 1.00 51.10 H new