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 -23.845 -1.275 -1.326 1.00 70.32 N ATOM 28 CA GLY A 3 -22.894 -2.190 -1.935 1.00 51.23 C ATOM 29 C GLY A 3 -21.883 -1.435 -2.799 1.00 64.31 C ATOM 30 O GLY A 3 -20.704 -1.784 -2.831 1.00 72.11 O ATOM 0 HA2 GLY A 3 -22.370 -2.746 -1.158 1.00 51.23 H new ATOM 0 HA3 GLY A 3 -23.426 -2.920 -2.545 1.00 51.23 H new ATOM 34 N ALA A 4 -22.381 -0.413 -3.480 1.00 22.21 N ATOM 35 CA ALA A 4 -21.537 0.395 -4.343 1.00 11.23 C ATOM 36 C ALA A 4 -20.537 1.175 -3.486 1.00 73.31 C ATOM 37 O ALA A 4 -19.401 1.400 -3.901 1.00 24.43 O ATOM 38 CB ALA A 4 -22.411 1.313 -5.200 1.00 72.04 C ATOM 0 H ALA A 4 -23.359 -0.126 -3.451 1.00 22.21 H new ATOM 0 HA ALA A 4 -20.966 -0.238 -5.022 1.00 11.23 H new ATOM 0 HB1 ALA A 4 -21.777 1.919 -5.847 1.00 72.04 H new ATOM 0 HB2 ALA A 4 -23.082 0.710 -5.811 1.00 72.04 H new ATOM 0 HB3 ALA A 4 -22.997 1.965 -4.553 1.00 72.04 H new ATOM 44 N LEU A 5 -20.995 1.564 -2.305 1.00 32.55 N ATOM 45 CA LEU A 5 -20.156 2.313 -1.387 1.00 32.51 C ATOM 46 C LEU A 5 -19.124 1.371 -0.761 1.00 5.12 C ATOM 47 O LEU A 5 -17.990 1.771 -0.502 1.00 23.34 O ATOM 48 CB LEU A 5 -21.014 3.054 -0.360 1.00 51.42 C ATOM 49 CG LEU A 5 -20.700 4.539 -0.169 1.00 11.52 C ATOM 50 CD1 LEU A 5 -19.294 4.733 0.403 1.00 1.52 C ATOM 51 CD2 LEU A 5 -20.899 5.314 -1.474 1.00 60.12 C ATOM 0 H LEU A 5 -21.937 1.374 -1.963 1.00 32.55 H new ATOM 0 HA LEU A 5 -19.602 3.085 -1.921 1.00 32.51 H new ATOM 0 HB2 LEU A 5 -22.059 2.959 -0.653 1.00 51.42 H new ATOM 0 HB3 LEU A 5 -20.906 2.554 0.602 1.00 51.42 H new ATOM 0 HG LEU A 5 -21.403 4.946 0.558 1.00 11.52 H new ATOM 0 HD11 LEU A 5 -19.096 5.797 0.529 1.00 1.52 H new ATOM 0 HD12 LEU A 5 -19.222 4.234 1.369 1.00 1.52 H new ATOM 0 HD13 LEU A 5 -18.561 4.306 -0.281 1.00 1.52 H new ATOM 0 HD21 LEU A 5 -20.669 6.367 -1.311 1.00 60.12 H new ATOM 0 HD22 LEU A 5 -20.236 4.913 -2.240 1.00 60.12 H new ATOM 0 HD23 LEU A 5 -21.934 5.215 -1.802 1.00 60.12 H new ATOM 63 N PHE A 6 -19.556 0.139 -0.537 1.00 75.23 N ATOM 64 CA PHE A 6 -18.684 -0.863 0.053 1.00 63.41 C ATOM 65 C PHE A 6 -17.580 -1.273 -0.924 1.00 43.03 C ATOM 66 O PHE A 6 -16.427 -1.437 -0.530 1.00 42.23 O ATOM 67 CB PHE A 6 -19.553 -2.084 0.364 1.00 53.55 C ATOM 68 CG PHE A 6 -18.817 -3.195 1.117 1.00 2.21 C ATOM 69 CD1 PHE A 6 -18.141 -4.151 0.426 1.00 52.12 C ATOM 70 CD2 PHE A 6 -18.839 -3.225 2.476 1.00 52.03 C ATOM 71 CE1 PHE A 6 -17.458 -5.182 1.125 1.00 21.14 C ATOM 72 CE2 PHE A 6 -18.156 -4.256 3.175 1.00 21.23 C ATOM 73 CZ PHE A 6 -17.481 -5.213 2.484 1.00 33.30 C ATOM 0 H PHE A 6 -20.498 -0.188 -0.753 1.00 75.23 H new ATOM 0 HA PHE A 6 -18.209 -0.462 0.949 1.00 63.41 H new ATOM 0 HB2 PHE A 6 -20.412 -1.765 0.955 1.00 53.55 H new ATOM 0 HB3 PHE A 6 -19.942 -2.488 -0.571 1.00 53.55 H new ATOM 0 HD1 PHE A 6 -18.123 -4.127 -0.654 1.00 52.12 H new ATOM 0 HD2 PHE A 6 -19.376 -2.465 3.024 1.00 52.03 H new ATOM 0 HE1 PHE A 6 -16.920 -5.941 0.577 1.00 21.14 H new ATOM 0 HE2 PHE A 6 -18.173 -4.280 4.255 1.00 21.23 H new ATOM 0 HZ PHE A 6 -16.963 -5.998 3.015 1.00 33.30 H new ATOM 83 N LEU A 7 -17.972 -1.428 -2.180 1.00 23.14 N ATOM 84 CA LEU A 7 -17.031 -1.815 -3.216 1.00 32.42 C ATOM 85 C LEU A 7 -15.990 -0.709 -3.393 1.00 2.11 C ATOM 86 O LEU A 7 -14.796 -0.986 -3.503 1.00 23.03 O ATOM 87 CB LEU A 7 -17.772 -2.175 -4.506 1.00 60.34 C ATOM 88 CG LEU A 7 -18.061 -3.662 -4.720 1.00 23.53 C ATOM 89 CD1 LEU A 7 -16.773 -4.437 -5.000 1.00 71.11 C ATOM 90 CD2 LEU A 7 -18.837 -4.246 -3.537 1.00 42.42 C ATOM 0 H LEU A 7 -18.930 -1.292 -2.503 1.00 23.14 H new ATOM 0 HA LEU A 7 -16.492 -2.716 -2.923 1.00 32.42 H new ATOM 0 HB2 LEU A 7 -18.719 -1.635 -4.520 1.00 60.34 H new ATOM 0 HB3 LEU A 7 -17.186 -1.814 -5.351 1.00 60.34 H new ATOM 0 HG LEU A 7 -18.694 -3.763 -5.601 1.00 23.53 H new ATOM 0 HD11 LEU A 7 -17.008 -5.491 -5.148 1.00 71.11 H new ATOM 0 HD12 LEU A 7 -16.298 -4.041 -5.898 1.00 71.11 H new ATOM 0 HD13 LEU A 7 -16.094 -4.332 -4.154 1.00 71.11 H new ATOM 0 HD21 LEU A 7 -19.029 -5.304 -3.715 1.00 42.42 H new ATOM 0 HD22 LEU A 7 -18.251 -4.132 -2.625 1.00 42.42 H new ATOM 0 HD23 LEU A 7 -19.784 -3.718 -3.427 1.00 42.42 H new ATOM 102 N GLY A 8 -16.480 0.522 -3.415 1.00 15.52 N ATOM 103 CA GLY A 8 -15.606 1.673 -3.577 1.00 31.43 C ATOM 104 C GLY A 8 -14.723 1.869 -2.343 1.00 22.20 C ATOM 105 O GLY A 8 -13.763 2.637 -2.379 1.00 60.53 O ATOM 0 H GLY A 8 -17.470 0.748 -3.323 1.00 15.52 H new ATOM 0 HA2 GLY A 8 -14.980 1.537 -4.459 1.00 31.43 H new ATOM 0 HA3 GLY A 8 -16.205 2.568 -3.746 1.00 31.43 H new ATOM 109 N PHE A 9 -15.080 1.161 -1.282 1.00 51.32 N ATOM 110 CA PHE A 9 -14.332 1.247 -0.038 1.00 11.44 C ATOM 111 C PHE A 9 -13.044 0.426 -0.115 1.00 34.42 C ATOM 112 O PHE A 9 -12.027 0.802 0.466 1.00 25.44 O ATOM 113 CB PHE A 9 -15.226 0.672 1.062 1.00 1.00 C ATOM 114 CG PHE A 9 -15.179 1.457 2.375 1.00 1.53 C ATOM 115 CD1 PHE A 9 -14.190 1.218 3.275 1.00 55.15 C ATOM 116 CD2 PHE A 9 -16.129 2.394 2.640 1.00 53.34 C ATOM 117 CE1 PHE A 9 -14.147 1.946 4.494 1.00 55.22 C ATOM 118 CE2 PHE A 9 -16.086 3.122 3.859 1.00 53.42 C ATOM 119 CZ PHE A 9 -15.095 2.883 4.760 1.00 2.10 C ATOM 0 H PHE A 9 -15.877 0.525 -1.257 1.00 51.32 H new ATOM 0 HA PHE A 9 -14.058 2.283 0.161 1.00 11.44 H new ATOM 0 HB2 PHE A 9 -16.255 0.645 0.703 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -14.929 -0.359 1.256 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -13.436 0.474 3.064 1.00 55.15 H new ATOM 0 HD2 PHE A 9 -16.915 2.584 1.924 1.00 53.34 H new ATOM 0 HE1 PHE A 9 -13.361 1.755 5.210 1.00 55.22 H new ATOM 0 HE2 PHE A 9 -16.840 3.865 4.071 1.00 53.42 H new ATOM 0 HZ PHE A 9 -15.062 3.438 5.686 1.00 2.10 H new ATOM 129 N LEU A 10 -13.130 -0.682 -0.837 1.00 73.52 N ATOM 130 CA LEU A 10 -11.983 -1.561 -0.998 1.00 60.40 C ATOM 131 C LEU A 10 -10.857 -0.801 -1.700 1.00 53.35 C ATOM 132 O LEU A 10 -9.694 -1.194 -1.620 1.00 4.12 O ATOM 133 CB LEU A 10 -12.393 -2.851 -1.712 1.00 54.23 C ATOM 134 CG LEU A 10 -13.485 -3.678 -1.031 1.00 60.31 C ATOM 135 CD1 LEU A 10 -13.679 -5.019 -1.739 1.00 35.23 C ATOM 136 CD2 LEU A 10 -13.189 -3.855 0.460 1.00 41.03 C ATOM 0 H LEU A 10 -13.975 -0.991 -1.317 1.00 73.52 H new ATOM 0 HA LEU A 10 -11.600 -1.870 -0.025 1.00 60.40 H new ATOM 0 HB2 LEU A 10 -12.732 -2.595 -2.716 1.00 54.23 H new ATOM 0 HB3 LEU A 10 -11.508 -3.477 -1.825 1.00 54.23 H new ATOM 0 HG LEU A 10 -14.426 -3.133 -1.111 1.00 60.31 H new ATOM 0 HD11 LEU A 10 -14.461 -5.587 -1.235 1.00 35.23 H new ATOM 0 HD12 LEU A 10 -13.968 -4.845 -2.775 1.00 35.23 H new ATOM 0 HD13 LEU A 10 -12.746 -5.583 -1.712 1.00 35.23 H new ATOM 0 HD21 LEU A 10 -13.980 -4.446 0.920 1.00 41.03 H new ATOM 0 HD22 LEU A 10 -12.235 -4.367 0.583 1.00 41.03 H new ATOM 0 HD23 LEU A 10 -13.141 -2.878 0.940 1.00 41.03 H new ATOM 148 N GLY A 11 -11.241 0.276 -2.370 1.00 22.13 N ATOM 149 CA GLY A 11 -10.278 1.095 -3.086 1.00 70.32 C ATOM 150 C GLY A 11 -9.270 1.724 -2.121 1.00 52.11 C ATOM 151 O GLY A 11 -8.108 1.918 -2.471 1.00 14.14 O ATOM 0 H GLY A 11 -12.206 0.600 -2.432 1.00 22.13 H new ATOM 0 HA2 GLY A 11 -9.752 0.486 -3.821 1.00 70.32 H new ATOM 0 HA3 GLY A 11 -10.799 1.879 -3.636 1.00 70.32 H new ATOM 155 N ALA A 12 -9.754 2.026 -0.925 1.00 12.51 N ATOM 156 CA ALA A 12 -8.909 2.630 0.093 1.00 21.23 C ATOM 157 C ALA A 12 -8.185 1.528 0.868 1.00 20.21 C ATOM 158 O ALA A 12 -7.281 1.807 1.653 1.00 63.05 O ATOM 159 CB ALA A 12 -9.762 3.518 1.002 1.00 13.42 C ATOM 0 H ALA A 12 -10.719 1.864 -0.638 1.00 12.51 H new ATOM 0 HA ALA A 12 -8.150 3.264 -0.364 1.00 21.23 H new ATOM 0 HB1 ALA A 12 -9.130 3.971 1.765 1.00 13.42 H new ATOM 0 HB2 ALA A 12 -10.232 4.302 0.408 1.00 13.42 H new ATOM 0 HB3 ALA A 12 -10.533 2.914 1.481 1.00 13.42 H new ATOM 165 N ALA A 13 -8.610 0.297 0.621 1.00 30.43 N ATOM 166 CA ALA A 13 -8.013 -0.849 1.286 1.00 22.41 C ATOM 167 C ALA A 13 -6.661 -1.160 0.641 1.00 61.32 C ATOM 168 O ALA A 13 -5.914 -2.003 1.135 1.00 11.25 O ATOM 169 CB ALA A 13 -8.977 -2.035 1.221 1.00 73.12 C ATOM 0 H ALA A 13 -9.361 0.068 -0.031 1.00 30.43 H new ATOM 0 HA ALA A 13 -7.833 -0.632 2.339 1.00 22.41 H new ATOM 0 HB1 ALA A 13 -8.530 -2.895 1.720 1.00 73.12 H new ATOM 0 HB2 ALA A 13 -9.911 -1.772 1.718 1.00 73.12 H new ATOM 0 HB3 ALA A 13 -9.178 -2.284 0.179 1.00 73.12 H new ATOM 357 N LEU A 25 10.422 14.765 0.642 1.00 42.53 N ATOM 358 CA LEU A 25 10.063 16.158 0.439 1.00 3.25 C ATOM 359 C LEU A 25 8.546 16.312 0.566 1.00 1.55 C ATOM 360 O LEU A 25 8.059 17.357 0.995 1.00 3.01 O ATOM 361 CB LEU A 25 10.623 16.668 -0.890 1.00 75.02 C ATOM 362 CG LEU A 25 12.122 16.453 -1.112 1.00 54.22 C ATOM 363 CD1 LEU A 25 12.374 15.519 -2.297 1.00 21.31 C ATOM 364 CD2 LEU A 25 12.850 17.790 -1.271 1.00 73.21 C ATOM 0 HA LEU A 25 10.514 16.784 1.209 1.00 3.25 H new ATOM 0 HB2 LEU A 25 10.082 16.180 -1.701 1.00 75.02 H new ATOM 0 HB3 LEU A 25 10.414 17.735 -0.964 1.00 75.02 H new ATOM 0 HG LEU A 25 12.531 15.966 -0.227 1.00 54.22 H new ATOM 0 HD11 LEU A 25 13.447 15.384 -2.432 1.00 21.31 H new ATOM 0 HD12 LEU A 25 11.908 14.553 -2.104 1.00 21.31 H new ATOM 0 HD13 LEU A 25 11.947 15.954 -3.200 1.00 21.31 H new ATOM 0 HD21 LEU A 25 13.913 17.609 -1.427 1.00 73.21 H new ATOM 0 HD22 LEU A 25 12.443 18.326 -2.128 1.00 73.21 H new ATOM 0 HD23 LEU A 25 12.713 18.388 -0.370 1.00 73.21 H new ATOM 376 N GLU A 26 7.841 15.257 0.184 1.00 53.40 N ATOM 377 CA GLU A 26 6.390 15.263 0.250 1.00 50.02 C ATOM 378 C GLU A 26 5.923 15.027 1.687 1.00 41.35 C ATOM 379 O GLU A 26 4.817 15.418 2.057 1.00 11.00 O ATOM 380 CB GLU A 26 5.795 14.220 -0.698 1.00 61.31 C ATOM 381 CG GLU A 26 4.692 14.832 -1.563 1.00 25.24 C ATOM 382 CD GLU A 26 3.468 13.915 -1.620 1.00 2.34 C ATOM 383 OE1 GLU A 26 3.615 12.684 -1.627 1.00 62.34 O ATOM 384 OE2 GLU A 26 2.331 14.525 -1.658 1.00 62.34 O ATOM 0 H GLU A 26 8.248 14.392 -0.172 1.00 53.40 H new ATOM 0 HA GLU A 26 6.035 16.243 -0.070 1.00 50.02 H new ATOM 0 HB2 GLU A 26 6.580 13.814 -1.336 1.00 61.31 H new ATOM 0 HB3 GLU A 26 5.391 13.388 -0.122 1.00 61.31 H new ATOM 0 HG2 GLU A 26 4.405 15.803 -1.159 1.00 25.24 H new ATOM 0 HG3 GLU A 26 5.069 15.005 -2.571 1.00 25.24 H new ATOM 392 N LEU A 27 6.790 14.389 2.461 1.00 64.01 N ATOM 393 CA LEU A 27 6.480 14.097 3.850 1.00 5.01 C ATOM 394 C LEU A 27 6.150 15.400 4.579 1.00 42.45 C ATOM 395 O LEU A 27 5.132 15.493 5.264 1.00 72.31 O ATOM 396 CB LEU A 27 7.615 13.301 4.497 1.00 13.51 C ATOM 397 CG LEU A 27 7.191 12.140 5.398 1.00 41.12 C ATOM 398 CD1 LEU A 27 6.427 12.648 6.623 1.00 4.52 C ATOM 399 CD2 LEU A 27 6.390 11.100 4.614 1.00 11.12 C ATOM 0 H LEU A 27 7.707 14.066 2.152 1.00 64.01 H new ATOM 0 HA LEU A 27 5.597 13.461 3.917 1.00 5.01 H new ATOM 0 HB2 LEU A 27 8.253 12.907 3.706 1.00 13.51 H new ATOM 0 HB3 LEU A 27 8.224 13.987 5.085 1.00 13.51 H new ATOM 0 HG LEU A 27 8.091 11.644 5.762 1.00 41.12 H new ATOM 0 HD11 LEU A 27 6.137 11.803 7.247 1.00 4.52 H new ATOM 0 HD12 LEU A 27 7.065 13.321 7.196 1.00 4.52 H new ATOM 0 HD13 LEU A 27 5.534 13.183 6.299 1.00 4.52 H new ATOM 0 HD21 LEU A 27 6.102 10.286 5.279 1.00 11.12 H new ATOM 0 HD22 LEU A 27 5.495 11.566 4.201 1.00 11.12 H new ATOM 0 HD23 LEU A 27 7.002 10.706 3.802 1.00 11.12 H new ATOM 411 N ASP A 28 7.030 16.376 4.408 1.00 42.24 N ATOM 412 CA ASP A 28 6.845 17.671 5.041 1.00 71.12 C ATOM 413 C ASP A 28 5.811 18.477 4.253 1.00 5.02 C ATOM 414 O ASP A 28 5.069 19.271 4.828 1.00 43.54 O ATOM 415 CB ASP A 28 8.152 18.467 5.059 1.00 45.12 C ATOM 416 CG ASP A 28 7.987 19.975 5.259 1.00 13.43 C ATOM 417 OD1 ASP A 28 6.997 20.438 5.844 1.00 25.23 O ATOM 418 OD2 ASP A 28 8.942 20.697 4.776 1.00 73.35 O ATOM 0 H ASP A 28 7.873 16.296 3.840 1.00 42.24 H new ATOM 0 HA ASP A 28 6.512 17.501 6.065 1.00 71.12 H new ATOM 0 HB2 ASP A 28 8.786 18.077 5.855 1.00 45.12 H new ATOM 0 HB3 ASP A 28 8.678 18.295 4.120 1.00 45.12 H new ATOM 424 N LYS A 29 5.795 18.243 2.949 1.00 44.31 N ATOM 425 CA LYS A 29 4.863 18.938 2.076 1.00 60.24 C ATOM 426 C LYS A 29 3.434 18.693 2.564 1.00 74.42 C ATOM 427 O LYS A 29 2.627 19.619 2.623 1.00 62.13 O ATOM 428 CB LYS A 29 5.092 18.534 0.619 1.00 73.11 C ATOM 429 CG LYS A 29 4.478 19.558 -0.337 1.00 5.13 C ATOM 430 CD LYS A 29 3.162 19.041 -0.923 1.00 30.43 C ATOM 431 CE LYS A 29 2.870 19.693 -2.275 1.00 14.13 C ATOM 432 NZ LYS A 29 1.514 19.328 -2.745 1.00 52.53 N ATOM 0 H LYS A 29 6.412 17.583 2.476 1.00 44.31 H new ATOM 0 HA LYS A 29 5.034 20.014 2.116 1.00 60.24 H new ATOM 0 HB2 LYS A 29 6.161 18.446 0.426 1.00 73.11 H new ATOM 0 HB3 LYS A 29 4.654 17.553 0.437 1.00 73.11 H new ATOM 0 HG2 LYS A 29 4.302 20.495 0.192 1.00 5.13 H new ATOM 0 HG3 LYS A 29 5.179 19.774 -1.143 1.00 5.13 H new ATOM 0 HD2 LYS A 29 3.213 17.959 -1.041 1.00 30.43 H new ATOM 0 HD3 LYS A 29 2.346 19.249 -0.231 1.00 30.43 H new ATOM 0 HE2 LYS A 29 2.952 20.776 -2.188 1.00 14.13 H new ATOM 0 HE3 LYS A 29 3.613 19.375 -3.007 1.00 14.13 H new ATOM 0 HZ1 LYS A 29 1.332 19.779 -3.664 1.00 52.53 H new ATOM 0 HZ2 LYS A 29 1.448 18.295 -2.847 1.00 52.53 H new ATOM 0 HZ3 LYS A 29 0.808 19.653 -2.054 1.00 52.53 H new ATOM 445 N TRP A 30 3.165 17.440 2.903 1.00 3.44 N ATOM 446 CA TRP A 30 1.847 17.062 3.384 1.00 63.44 C ATOM 447 C TRP A 30 1.757 17.442 4.864 1.00 72.43 C ATOM 448 O TRP A 30 0.792 18.075 5.289 1.00 71.43 O ATOM 449 CB TRP A 30 1.575 15.578 3.130 1.00 71.14 C ATOM 450 CG TRP A 30 2.235 14.642 4.144 1.00 73.14 C ATOM 451 CD1 TRP A 30 3.275 13.819 3.952 1.00 23.24 C ATOM 452 CD2 TRP A 30 1.855 14.466 5.525 1.00 34.11 C ATOM 453 NE1 TRP A 30 3.592 13.127 5.102 1.00 64.44 N ATOM 454 CE2 TRP A 30 2.702 13.533 6.091 1.00 20.13 C ATOM 455 CE3 TRP A 30 0.831 15.074 6.272 1.00 74.35 C ATOM 456 CZ2 TRP A 30 2.610 13.126 7.427 1.00 32.50 C ATOM 457 CZ3 TRP A 30 0.753 14.656 7.606 1.00 31.03 C ATOM 458 CH2 TRP A 30 1.597 13.718 8.190 1.00 41.22 C ATOM 0 H TRP A 30 3.837 16.674 2.854 1.00 3.44 H new ATOM 0 HA TRP A 30 1.069 17.597 2.839 1.00 63.44 H new ATOM 0 HB2 TRP A 30 0.498 15.409 3.142 1.00 71.14 H new ATOM 0 HB3 TRP A 30 1.927 15.321 2.131 1.00 71.14 H new ATOM 0 HD1 TRP A 30 3.799 13.711 3.014 1.00 23.24 H new ATOM 0 HE1 TRP A 30 4.341 12.443 5.208 1.00 64.44 H new ATOM 0 HE3 TRP A 30 0.158 15.806 5.850 1.00 74.35 H new ATOM 0 HZ2 TRP A 30 3.285 12.394 7.847 1.00 32.50 H new ATOM 0 HZ3 TRP A 30 -0.017 15.093 8.225 1.00 31.03 H new ATOM 0 HH2 TRP A 30 1.471 13.447 9.228 1.00 41.22 H new ATOM 469 N ALA A 31 2.776 17.038 5.608 1.00 71.12 N ATOM 470 CA ALA A 31 2.825 17.327 7.031 1.00 44.03 C ATOM 471 C ALA A 31 2.698 18.837 7.244 1.00 64.44 C ATOM 472 O ALA A 31 2.360 19.287 8.338 1.00 71.24 O ATOM 473 CB ALA A 31 4.117 16.761 7.623 1.00 52.55 C ATOM 0 H ALA A 31 3.574 16.513 5.252 1.00 71.12 H new ATOM 0 HA ALA A 31 1.993 16.849 7.549 1.00 44.03 H new ATOM 0 HB1 ALA A 31 4.154 16.978 8.691 1.00 52.55 H new ATOM 0 HB2 ALA A 31 4.145 15.682 7.471 1.00 52.55 H new ATOM 0 HB3 ALA A 31 4.974 17.219 7.130 1.00 52.55 H new ATOM 479 N SER A 32 2.974 19.578 6.182 1.00 13.51 N ATOM 480 CA SER A 32 2.896 21.028 6.240 1.00 4.23 C ATOM 481 C SER A 32 1.494 21.459 6.678 1.00 23.34 C ATOM 482 O SER A 32 1.331 22.497 7.317 1.00 41.21 O ATOM 483 CB SER A 32 3.244 21.652 4.887 1.00 45.34 C ATOM 484 OG SER A 32 4.122 22.766 5.023 1.00 61.24 O ATOM 0 H SER A 32 3.252 19.202 5.276 1.00 13.51 H new ATOM 0 HA SER A 32 3.623 21.381 6.971 1.00 4.23 H new ATOM 0 HB2 SER A 32 3.709 20.900 4.250 1.00 45.34 H new ATOM 0 HB3 SER A 32 2.329 21.971 4.388 1.00 45.34 H new ATOM 0 HG SER A 32 4.322 23.135 4.137 1.00 61.24 H new ATOM 490 N LEU A 33 0.518 20.638 6.317 1.00 41.34 N ATOM 491 CA LEU A 33 -0.864 20.921 6.665 1.00 10.11 C ATOM 492 C LEU A 33 -0.945 21.307 8.143 1.00 50.41 C ATOM 493 O LEU A 33 -1.843 22.044 8.549 1.00 21.23 O ATOM 494 CB LEU A 33 -1.763 19.742 6.288 1.00 62.01 C ATOM 495 CG LEU A 33 -2.155 18.805 7.432 1.00 63.20 C ATOM 496 CD1 LEU A 33 -3.358 17.941 7.046 1.00 13.44 C ATOM 497 CD2 LEU A 33 -0.962 17.959 7.881 1.00 20.30 C ATOM 0 H LEU A 33 0.657 19.777 5.787 1.00 41.34 H new ATOM 0 HA LEU A 33 -1.234 21.771 6.092 1.00 10.11 H new ATOM 0 HB2 LEU A 33 -2.675 20.135 5.838 1.00 62.01 H new ATOM 0 HB3 LEU A 33 -1.257 19.155 5.521 1.00 62.01 H new ATOM 0 HG LEU A 33 -2.457 19.414 8.284 1.00 63.20 H new ATOM 0 HD11 LEU A 33 -3.616 17.284 7.877 1.00 13.44 H new ATOM 0 HD12 LEU A 33 -4.208 18.583 6.814 1.00 13.44 H new ATOM 0 HD13 LEU A 33 -3.108 17.339 6.172 1.00 13.44 H new ATOM 0 HD21 LEU A 33 -1.268 17.302 8.695 1.00 20.30 H new ATOM 0 HD22 LEU A 33 -0.606 17.358 7.044 1.00 20.30 H new ATOM 0 HD23 LEU A 33 -0.161 18.613 8.224 1.00 20.30 H new ATOM 509 N TRP A 34 0.007 20.794 8.908 1.00 63.34 N ATOM 510 CA TRP A 34 0.056 21.076 10.333 1.00 24.10 C ATOM 511 C TRP A 34 0.448 22.544 10.511 1.00 72.14 C ATOM 512 O TRP A 34 -0.303 23.325 11.092 1.00 2.34 O ATOM 513 CB TRP A 34 1.002 20.113 11.052 1.00 21.32 C ATOM 514 CG TRP A 34 0.528 18.657 11.051 1.00 44.42 C ATOM 515 CD1 TRP A 34 1.162 17.583 10.563 1.00 44.43 C ATOM 516 CD2 TRP A 34 -0.717 18.159 11.585 1.00 40.44 C ATOM 517 NE1 TRP A 34 0.422 16.433 10.744 1.00 24.13 N ATOM 518 CE2 TRP A 34 -0.758 16.795 11.385 1.00 2.03 C ATOM 519 CE3 TRP A 34 -1.773 18.839 12.217 1.00 10.44 C ATOM 520 CZ2 TRP A 34 -1.833 15.993 11.787 1.00 22.52 C ATOM 521 CZ3 TRP A 34 -2.841 18.024 12.612 1.00 71.12 C ATOM 522 CH2 TRP A 34 -2.897 16.648 12.418 1.00 50.14 C ATOM 0 H TRP A 34 0.751 20.184 8.568 1.00 63.34 H new ATOM 0 HA TRP A 34 -0.921 20.918 10.790 1.00 24.10 H new ATOM 0 HB2 TRP A 34 1.984 20.165 10.581 1.00 21.32 H new ATOM 0 HB3 TRP A 34 1.125 20.443 12.083 1.00 21.32 H new ATOM 0 HD1 TRP A 34 2.131 17.613 10.087 1.00 44.43 H new ATOM 0 HE1 TRP A 34 0.691 15.491 10.460 1.00 24.13 H new ATOM 0 HE3 TRP A 34 -1.761 19.906 12.385 1.00 10.44 H new ATOM 0 HZ2 TRP A 34 -1.841 14.926 11.619 1.00 22.52 H new ATOM 0 HZ3 TRP A 34 -3.680 18.497 13.101 1.00 71.12 H new ATOM 0 HH2 TRP A 34 -3.757 16.087 12.753 1.00 50.14 H new