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 -101:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.689 -1.666 -0.472 1.00 2.22 N ATOM 28 CA GLY A 3 -22.683 -2.564 -1.013 1.00 64.05 C ATOM 29 C GLY A 3 -21.908 -1.896 -2.152 1.00 72.11 C ATOM 30 O GLY A 3 -20.703 -2.105 -2.293 1.00 25.32 O ATOM 0 HA2 GLY A 3 -21.993 -2.861 -0.223 1.00 64.05 H new ATOM 0 HA3 GLY A 3 -23.160 -3.474 -1.377 1.00 64.05 H new ATOM 34 N ALA A 4 -22.631 -1.109 -2.934 1.00 64.24 N ATOM 35 CA ALA A 4 -22.026 -0.409 -4.056 1.00 53.24 C ATOM 36 C ALA A 4 -20.972 0.568 -3.533 1.00 61.42 C ATOM 37 O ALA A 4 -19.964 0.812 -4.195 1.00 0.11 O ATOM 38 CB ALA A 4 -23.117 0.289 -4.870 1.00 20.34 C ATOM 0 H ALA A 4 -23.630 -0.940 -2.814 1.00 64.24 H new ATOM 0 HA ALA A 4 -21.523 -1.111 -4.721 1.00 53.24 H new ATOM 0 HB1 ALA A 4 -22.664 0.814 -5.711 1.00 20.34 H new ATOM 0 HB2 ALA A 4 -23.823 -0.453 -5.243 1.00 20.34 H new ATOM 0 HB3 ALA A 4 -23.642 1.004 -4.237 1.00 20.34 H new ATOM 44 N LEU A 5 -21.240 1.103 -2.350 1.00 2.51 N ATOM 45 CA LEU A 5 -20.327 2.048 -1.732 1.00 42.31 C ATOM 46 C LEU A 5 -19.141 1.289 -1.134 1.00 15.32 C ATOM 47 O LEU A 5 -17.988 1.660 -1.350 1.00 5.23 O ATOM 48 CB LEU A 5 -21.068 2.925 -0.722 1.00 35.43 C ATOM 49 CG LEU A 5 -20.735 4.418 -0.757 1.00 63.32 C ATOM 50 CD1 LEU A 5 -21.646 5.161 -1.737 1.00 52.50 C ATOM 51 CD2 LEU A 5 -20.785 5.026 0.646 1.00 20.13 C ATOM 0 H LEU A 5 -22.077 0.899 -1.804 1.00 2.51 H new ATOM 0 HA LEU A 5 -19.924 2.732 -2.479 1.00 42.31 H new ATOM 0 HB2 LEU A 5 -22.139 2.808 -0.887 1.00 35.43 H new ATOM 0 HB3 LEU A 5 -20.857 2.549 0.279 1.00 35.43 H new ATOM 0 HG LEU A 5 -19.713 4.530 -1.119 1.00 63.32 H new ATOM 0 HD11 LEU A 5 -21.388 6.220 -1.742 1.00 52.50 H new ATOM 0 HD12 LEU A 5 -21.515 4.751 -2.738 1.00 52.50 H new ATOM 0 HD13 LEU A 5 -22.685 5.042 -1.429 1.00 52.50 H new ATOM 0 HD21 LEU A 5 -20.544 6.088 0.591 1.00 20.13 H new ATOM 0 HD22 LEU A 5 -21.785 4.902 1.061 1.00 20.13 H new ATOM 0 HD23 LEU A 5 -20.061 4.522 1.287 1.00 20.13 H new ATOM 63 N PHE A 6 -19.465 0.239 -0.392 1.00 63.12 N ATOM 64 CA PHE A 6 -18.441 -0.575 0.239 1.00 75.22 C ATOM 65 C PHE A 6 -17.435 -1.088 -0.793 1.00 55.24 C ATOM 66 O PHE A 6 -16.242 -1.188 -0.507 1.00 33.35 O ATOM 67 CB PHE A 6 -19.150 -1.769 0.879 1.00 3.42 C ATOM 68 CG PHE A 6 -18.202 -2.814 1.470 1.00 71.34 C ATOM 69 CD1 PHE A 6 -17.969 -2.841 2.810 1.00 22.43 C ATOM 70 CD2 PHE A 6 -17.591 -3.715 0.656 1.00 54.51 C ATOM 71 CE1 PHE A 6 -17.088 -3.810 3.359 1.00 3.24 C ATOM 72 CE2 PHE A 6 -16.710 -4.685 1.205 1.00 53.10 C ATOM 73 CZ PHE A 6 -16.478 -4.712 2.545 1.00 41.03 C ATOM 0 H PHE A 6 -20.422 -0.066 -0.214 1.00 63.12 H new ATOM 0 HA PHE A 6 -17.896 0.017 0.975 1.00 75.22 H new ATOM 0 HB2 PHE A 6 -19.811 -1.406 1.667 1.00 3.42 H new ATOM 0 HB3 PHE A 6 -19.780 -2.248 0.130 1.00 3.42 H new ATOM 0 HD1 PHE A 6 -18.454 -2.125 3.457 1.00 22.43 H new ATOM 0 HD2 PHE A 6 -17.775 -3.693 -0.408 1.00 54.51 H new ATOM 0 HE1 PHE A 6 -16.903 -3.830 4.423 1.00 3.24 H new ATOM 0 HE2 PHE A 6 -16.224 -5.401 0.558 1.00 53.10 H new ATOM 0 HZ PHE A 6 -15.809 -5.450 2.962 1.00 41.03 H new ATOM 83 N LEU A 7 -17.952 -1.400 -1.972 1.00 10.40 N ATOM 84 CA LEU A 7 -17.114 -1.900 -3.049 1.00 1.23 C ATOM 85 C LEU A 7 -16.103 -0.823 -3.445 1.00 72.42 C ATOM 86 O LEU A 7 -14.931 -1.120 -3.672 1.00 62.32 O ATOM 87 CB LEU A 7 -17.975 -2.393 -4.213 1.00 30.22 C ATOM 88 CG LEU A 7 -18.255 -3.897 -4.251 1.00 22.12 C ATOM 89 CD1 LEU A 7 -16.967 -4.690 -4.479 1.00 60.33 C ATOM 90 CD2 LEU A 7 -18.990 -4.349 -2.988 1.00 35.44 C ATOM 0 H LEU A 7 -18.941 -1.316 -2.206 1.00 10.40 H new ATOM 0 HA LEU A 7 -16.543 -2.767 -2.716 1.00 1.23 H new ATOM 0 HB2 LEU A 7 -18.929 -1.867 -4.182 1.00 30.22 H new ATOM 0 HB3 LEU A 7 -17.486 -2.111 -5.145 1.00 30.22 H new ATOM 0 HG LEU A 7 -18.912 -4.101 -5.097 1.00 22.12 H new ATOM 0 HD11 LEU A 7 -17.195 -5.756 -4.502 1.00 60.33 H new ATOM 0 HD12 LEU A 7 -16.521 -4.394 -5.428 1.00 60.33 H new ATOM 0 HD13 LEU A 7 -16.266 -4.486 -3.670 1.00 60.33 H new ATOM 0 HD21 LEU A 7 -19.177 -5.422 -3.040 1.00 35.44 H new ATOM 0 HD22 LEU A 7 -18.378 -4.129 -2.113 1.00 35.44 H new ATOM 0 HD23 LEU A 7 -19.939 -3.819 -2.910 1.00 35.44 H new ATOM 102 N GLY A 8 -16.593 0.407 -3.514 1.00 52.24 N ATOM 103 CA GLY A 8 -15.746 1.530 -3.878 1.00 61.13 C ATOM 104 C GLY A 8 -14.856 1.948 -2.706 1.00 74.44 C ATOM 105 O GLY A 8 -13.892 2.691 -2.888 1.00 34.13 O ATOM 0 H GLY A 8 -17.565 0.650 -3.324 1.00 52.24 H new ATOM 0 HA2 GLY A 8 -15.125 1.260 -4.732 1.00 61.13 H new ATOM 0 HA3 GLY A 8 -16.365 2.372 -4.187 1.00 61.13 H new ATOM 109 N PHE A 9 -15.210 1.454 -1.529 1.00 12.23 N ATOM 110 CA PHE A 9 -14.456 1.767 -0.328 1.00 71.32 C ATOM 111 C PHE A 9 -13.165 0.947 -0.260 1.00 24.22 C ATOM 112 O PHE A 9 -12.181 1.380 0.337 1.00 51.10 O ATOM 113 CB PHE A 9 -15.341 1.401 0.865 1.00 5.15 C ATOM 114 CG PHE A 9 -15.253 2.386 2.032 1.00 34.23 C ATOM 115 CD1 PHE A 9 -16.261 3.272 2.253 1.00 44.31 C ATOM 116 CD2 PHE A 9 -14.166 2.377 2.849 1.00 70.12 C ATOM 117 CE1 PHE A 9 -16.179 4.186 3.335 1.00 61.14 C ATOM 118 CE2 PHE A 9 -14.083 3.292 3.932 1.00 13.54 C ATOM 119 CZ PHE A 9 -15.092 4.177 4.153 1.00 5.01 C ATOM 0 H PHE A 9 -16.010 0.839 -1.382 1.00 12.23 H new ATOM 0 HA PHE A 9 -14.185 2.823 -0.325 1.00 71.32 H new ATOM 0 HB2 PHE A 9 -16.377 1.342 0.531 1.00 5.15 H new ATOM 0 HB3 PHE A 9 -15.063 0.408 1.219 1.00 5.15 H new ATOM 0 HD1 PHE A 9 -17.124 3.280 1.604 1.00 44.31 H new ATOM 0 HD2 PHE A 9 -13.365 1.674 2.674 1.00 70.12 H new ATOM 0 HE1 PHE A 9 -16.980 4.889 3.509 1.00 61.14 H new ATOM 0 HE2 PHE A 9 -13.219 3.285 4.580 1.00 13.54 H new ATOM 0 HZ PHE A 9 -15.030 4.872 4.977 1.00 5.01 H new ATOM 129 N LEU A 10 -13.212 -0.221 -0.883 1.00 42.32 N ATOM 130 CA LEU A 10 -12.059 -1.105 -0.902 1.00 12.30 C ATOM 131 C LEU A 10 -10.916 -0.430 -1.660 1.00 75.52 C ATOM 132 O LEU A 10 -9.767 -0.861 -1.572 1.00 14.21 O ATOM 133 CB LEU A 10 -12.444 -2.476 -1.464 1.00 2.12 C ATOM 134 CG LEU A 10 -13.719 -3.101 -0.894 1.00 72.44 C ATOM 135 CD1 LEU A 10 -13.784 -4.597 -1.209 1.00 1.14 C ATOM 136 CD2 LEU A 10 -13.842 -2.824 0.606 1.00 43.14 C ATOM 0 H LEU A 10 -14.030 -0.576 -1.378 1.00 42.32 H new ATOM 0 HA LEU A 10 -11.704 -1.289 0.112 1.00 12.30 H new ATOM 0 HB2 LEU A 10 -12.560 -2.384 -2.544 1.00 2.12 H new ATOM 0 HB3 LEU A 10 -11.617 -3.164 -1.289 1.00 2.12 H new ATOM 0 HG LEU A 10 -14.576 -2.633 -1.379 1.00 72.44 H new ATOM 0 HD11 LEU A 10 -14.700 -5.017 -0.793 1.00 1.14 H new ATOM 0 HD12 LEU A 10 -13.777 -4.742 -2.289 1.00 1.14 H new ATOM 0 HD13 LEU A 10 -12.922 -5.099 -0.770 1.00 1.14 H new ATOM 0 HD21 LEU A 10 -14.757 -3.279 0.986 1.00 43.14 H new ATOM 0 HD22 LEU A 10 -12.983 -3.248 1.126 1.00 43.14 H new ATOM 0 HD23 LEU A 10 -13.874 -1.748 0.776 1.00 43.14 H new ATOM 148 N GLY A 11 -11.269 0.621 -2.386 1.00 52.12 N ATOM 149 CA GLY A 11 -10.285 1.362 -3.158 1.00 1.52 C ATOM 150 C GLY A 11 -9.287 2.070 -2.240 1.00 11.21 C ATOM 151 O GLY A 11 -8.120 2.230 -2.593 1.00 75.20 O ATOM 0 H GLY A 11 -12.222 0.977 -2.456 1.00 52.12 H new ATOM 0 HA2 GLY A 11 -9.753 0.682 -3.824 1.00 1.52 H new ATOM 0 HA3 GLY A 11 -10.789 2.095 -3.788 1.00 1.52 H new ATOM 155 N ALA A 12 -9.783 2.475 -1.080 1.00 31.30 N ATOM 156 CA ALA A 12 -8.949 3.163 -0.109 1.00 41.11 C ATOM 157 C ALA A 12 -8.217 2.130 0.751 1.00 5.42 C ATOM 158 O ALA A 12 -7.470 2.490 1.658 1.00 53.44 O ATOM 159 CB ALA A 12 -9.813 4.109 0.727 1.00 20.31 C ATOM 0 H ALA A 12 -10.752 2.340 -0.791 1.00 31.30 H new ATOM 0 HA ALA A 12 -8.195 3.768 -0.612 1.00 41.11 H new ATOM 0 HB1 ALA A 12 -9.187 4.625 1.455 1.00 20.31 H new ATOM 0 HB2 ALA A 12 -10.288 4.841 0.074 1.00 20.31 H new ATOM 0 HB3 ALA A 12 -10.580 3.536 1.249 1.00 20.31 H new ATOM 165 N ALA A 13 -8.458 0.865 0.433 1.00 22.42 N ATOM 166 CA ALA A 13 -7.831 -0.222 1.165 1.00 51.54 C ATOM 167 C ALA A 13 -6.568 -0.666 0.425 1.00 54.03 C ATOM 168 O ALA A 13 -6.019 -1.730 0.710 1.00 21.41 O ATOM 169 CB ALA A 13 -8.835 -1.363 1.342 1.00 43.24 C ATOM 0 H ALA A 13 -9.078 0.570 -0.321 1.00 22.42 H new ATOM 0 HA ALA A 13 -7.532 0.106 2.160 1.00 51.54 H new ATOM 0 HB1 ALA A 13 -8.365 -2.179 1.891 1.00 43.24 H new ATOM 0 HB2 ALA A 13 -9.701 -1.003 1.898 1.00 43.24 H new ATOM 0 HB3 ALA A 13 -9.155 -1.721 0.364 1.00 43.24 H new ATOM 357 N LEU A 25 -3.756 -21.127 -2.440 1.00 52.33 N ATOM 358 CA LEU A 25 -3.627 -21.741 -3.751 1.00 60.32 C ATOM 359 C LEU A 25 -2.472 -21.082 -4.506 1.00 25.32 C ATOM 360 O LEU A 25 -1.766 -21.742 -5.268 1.00 12.21 O ATOM 361 CB LEU A 25 -4.961 -21.689 -4.499 1.00 75.14 C ATOM 362 CG LEU A 25 -5.128 -22.691 -5.642 1.00 64.24 C ATOM 363 CD1 LEU A 25 -6.012 -23.866 -5.218 1.00 73.43 C ATOM 364 CD2 LEU A 25 -5.656 -22.002 -6.902 1.00 65.13 C ATOM 0 HA LEU A 25 -3.382 -22.799 -3.655 1.00 60.32 H new ATOM 0 HB2 LEU A 25 -5.764 -21.851 -3.780 1.00 75.14 H new ATOM 0 HB3 LEU A 25 -5.090 -20.684 -4.901 1.00 75.14 H new ATOM 0 HG LEU A 25 -4.147 -23.098 -5.885 1.00 64.24 H new ATOM 0 HD11 LEU A 25 -6.114 -24.563 -6.050 1.00 73.43 H new ATOM 0 HD12 LEU A 25 -5.556 -24.377 -4.370 1.00 73.43 H new ATOM 0 HD13 LEU A 25 -6.997 -23.496 -4.932 1.00 73.43 H new ATOM 0 HD21 LEU A 25 -5.766 -22.737 -7.700 1.00 65.13 H new ATOM 0 HD22 LEU A 25 -6.625 -21.549 -6.690 1.00 65.13 H new ATOM 0 HD23 LEU A 25 -4.954 -21.229 -7.215 1.00 65.13 H new ATOM 376 N GLU A 26 -2.314 -19.787 -4.270 1.00 42.42 N ATOM 377 CA GLU A 26 -1.257 -19.032 -4.920 1.00 62.24 C ATOM 378 C GLU A 26 0.085 -19.298 -4.232 1.00 5.21 C ATOM 379 O GLU A 26 1.141 -19.141 -4.843 1.00 62.24 O ATOM 380 CB GLU A 26 -1.579 -17.536 -4.932 1.00 11.31 C ATOM 381 CG GLU A 26 -2.007 -17.078 -6.327 1.00 45.45 C ATOM 382 CD GLU A 26 -2.435 -15.610 -6.316 1.00 43.11 C ATOM 383 OE1 GLU A 26 -3.631 -15.313 -6.447 1.00 21.42 O ATOM 384 OE2 GLU A 26 -1.474 -14.763 -6.164 1.00 34.21 O ATOM 0 H GLU A 26 -2.901 -19.242 -3.638 1.00 42.42 H new ATOM 0 HA GLU A 26 -1.185 -19.363 -5.956 1.00 62.24 H new ATOM 0 HB2 GLU A 26 -2.374 -17.326 -4.217 1.00 11.31 H new ATOM 0 HB3 GLU A 26 -0.704 -16.970 -4.612 1.00 11.31 H new ATOM 0 HG2 GLU A 26 -1.183 -17.215 -7.027 1.00 45.45 H new ATOM 0 HG3 GLU A 26 -2.831 -17.698 -6.680 1.00 45.45 H new ATOM 392 N LEU A 27 -0.002 -19.697 -2.972 1.00 72.14 N ATOM 393 CA LEU A 27 1.192 -19.985 -2.196 1.00 53.53 C ATOM 394 C LEU A 27 2.095 -20.931 -2.991 1.00 73.35 C ATOM 395 O LEU A 27 3.294 -20.688 -3.118 1.00 70.13 O ATOM 396 CB LEU A 27 0.815 -20.516 -0.811 1.00 40.31 C ATOM 397 CG LEU A 27 1.667 -20.012 0.355 1.00 34.41 C ATOM 398 CD1 LEU A 27 0.925 -20.166 1.684 1.00 22.44 C ATOM 399 CD2 LEU A 27 3.032 -20.705 0.378 1.00 4.22 C ATOM 0 H LEU A 27 -0.880 -19.828 -2.469 1.00 72.14 H new ATOM 0 HA LEU A 27 1.761 -19.072 -2.019 1.00 53.53 H new ATOM 0 HB2 LEU A 27 -0.225 -20.255 -0.614 1.00 40.31 H new ATOM 0 HB3 LEU A 27 0.872 -21.604 -0.833 1.00 40.31 H new ATOM 0 HG LEU A 27 1.848 -18.947 0.209 1.00 34.41 H new ATOM 0 HD11 LEU A 27 1.553 -19.800 2.496 1.00 22.44 H new ATOM 0 HD12 LEU A 27 0.000 -19.590 1.653 1.00 22.44 H new ATOM 0 HD13 LEU A 27 0.692 -21.218 1.851 1.00 22.44 H new ATOM 0 HD21 LEU A 27 3.617 -20.328 1.217 1.00 4.22 H new ATOM 0 HD22 LEU A 27 2.892 -21.780 0.487 1.00 4.22 H new ATOM 0 HD23 LEU A 27 3.560 -20.500 -0.554 1.00 4.22 H new ATOM 411 N ASP A 28 1.485 -21.989 -3.504 1.00 63.04 N ATOM 412 CA ASP A 28 2.220 -22.971 -4.283 1.00 42.35 C ATOM 413 C ASP A 28 2.418 -22.443 -5.706 1.00 33.01 C ATOM 414 O ASP A 28 3.446 -22.700 -6.330 1.00 40.54 O ATOM 415 CB ASP A 28 1.451 -24.291 -4.372 1.00 34.30 C ATOM 416 CG ASP A 28 2.313 -25.524 -4.650 1.00 70.03 C ATOM 417 OD1 ASP A 28 3.173 -25.513 -5.544 1.00 11.33 O ATOM 418 OD2 ASP A 28 2.070 -26.541 -3.894 1.00 21.30 O ATOM 0 H ASP A 28 0.490 -22.188 -3.396 1.00 63.04 H new ATOM 0 HA ASP A 28 3.177 -23.143 -3.791 1.00 42.35 H new ATOM 0 HB2 ASP A 28 0.914 -24.445 -3.436 1.00 34.30 H new ATOM 0 HB3 ASP A 28 0.702 -24.205 -5.159 1.00 34.30 H new ATOM 424 N LYS A 29 1.417 -21.714 -6.177 1.00 60.33 N ATOM 425 CA LYS A 29 1.468 -21.147 -7.514 1.00 2.20 C ATOM 426 C LYS A 29 2.760 -20.344 -7.674 1.00 63.04 C ATOM 427 O LYS A 29 3.382 -20.366 -8.735 1.00 53.32 O ATOM 428 CB LYS A 29 0.203 -20.339 -7.802 1.00 24.25 C ATOM 429 CG LYS A 29 0.027 -20.111 -9.305 1.00 2.33 C ATOM 430 CD LYS A 29 0.572 -18.743 -9.720 1.00 12.42 C ATOM 431 CE LYS A 29 0.814 -18.684 -11.230 1.00 13.22 C ATOM 432 NZ LYS A 29 2.203 -18.260 -11.515 1.00 40.54 N ATOM 0 H LYS A 29 0.566 -21.503 -5.656 1.00 60.33 H new ATOM 0 HA LYS A 29 1.490 -21.939 -8.263 1.00 2.20 H new ATOM 0 HB2 LYS A 29 -0.666 -20.864 -7.406 1.00 24.25 H new ATOM 0 HB3 LYS A 29 0.256 -19.379 -7.289 1.00 24.25 H new ATOM 0 HG2 LYS A 29 0.544 -20.895 -9.858 1.00 2.33 H new ATOM 0 HG3 LYS A 29 -1.029 -20.180 -9.566 1.00 2.33 H new ATOM 0 HD2 LYS A 29 -0.133 -17.964 -9.430 1.00 12.42 H new ATOM 0 HD3 LYS A 29 1.504 -18.543 -9.191 1.00 12.42 H new ATOM 0 HE2 LYS A 29 0.628 -19.662 -11.673 1.00 13.22 H new ATOM 0 HE3 LYS A 29 0.113 -17.987 -11.690 1.00 13.22 H new ATOM 0 HZ1 LYS A 29 2.351 -18.225 -12.544 1.00 40.54 H new ATOM 0 HZ2 LYS A 29 2.368 -17.317 -11.109 1.00 40.54 H new ATOM 0 HZ3 LYS A 29 2.867 -18.940 -11.093 1.00 40.54 H new ATOM 445 N TRP A 30 3.126 -19.653 -6.604 1.00 73.22 N ATOM 446 CA TRP A 30 4.334 -18.845 -6.612 1.00 31.22 C ATOM 447 C TRP A 30 5.511 -19.749 -6.243 1.00 71.20 C ATOM 448 O TRP A 30 6.544 -19.731 -6.909 1.00 43.44 O ATOM 449 CB TRP A 30 4.192 -17.638 -5.682 1.00 3.33 C ATOM 450 CG TRP A 30 4.370 -17.970 -4.200 1.00 14.25 C ATOM 451 CD1 TRP A 30 3.438 -17.974 -3.237 1.00 21.31 C ATOM 452 CD2 TRP A 30 5.600 -18.349 -3.546 1.00 30.15 C ATOM 453 NE1 TRP A 30 3.975 -18.327 -2.015 1.00 24.24 N ATOM 454 CE2 TRP A 30 5.331 -18.562 -2.209 1.00 70.12 C ATOM 455 CE3 TRP A 30 6.896 -18.507 -4.067 1.00 2.02 C ATOM 456 CZ2 TRP A 30 6.308 -18.945 -1.282 1.00 22.41 C ATOM 457 CZ3 TRP A 30 7.861 -18.890 -3.127 1.00 45.20 C ATOM 458 CH2 TRP A 30 7.606 -19.108 -1.778 1.00 41.24 C ATOM 0 H TRP A 30 2.607 -19.636 -5.726 1.00 73.22 H new ATOM 0 HA TRP A 30 4.513 -18.429 -7.604 1.00 31.22 H new ATOM 0 HB2 TRP A 30 4.927 -16.885 -5.966 1.00 3.33 H new ATOM 0 HB3 TRP A 30 3.208 -17.193 -5.828 1.00 3.33 H new ATOM 0 HD1 TRP A 30 2.398 -17.732 -3.397 1.00 21.31 H new ATOM 0 HE1 TRP A 30 3.470 -18.402 -1.132 1.00 24.24 H new ATOM 0 HE3 TRP A 30 7.129 -18.346 -5.109 1.00 2.02 H new ATOM 0 HZ2 TRP A 30 6.072 -19.106 -0.240 1.00 22.41 H new ATOM 0 HZ3 TRP A 30 8.874 -19.025 -3.475 1.00 45.20 H new ATOM 0 HH2 TRP A 30 8.407 -19.402 -1.115 1.00 41.24 H new ATOM 469 N ALA A 31 5.315 -20.517 -5.181 1.00 33.10 N ATOM 470 CA ALA A 31 6.348 -21.426 -4.714 1.00 65.11 C ATOM 471 C ALA A 31 6.757 -22.357 -5.858 1.00 35.40 C ATOM 472 O ALA A 31 7.830 -22.956 -5.821 1.00 43.44 O ATOM 473 CB ALA A 31 5.840 -22.193 -3.492 1.00 42.41 C ATOM 0 H ALA A 31 4.456 -20.528 -4.631 1.00 33.10 H new ATOM 0 HA ALA A 31 7.235 -20.873 -4.405 1.00 65.11 H new ATOM 0 HB1 ALA A 31 6.615 -22.875 -3.142 1.00 42.41 H new ATOM 0 HB2 ALA A 31 5.591 -21.489 -2.698 1.00 42.41 H new ATOM 0 HB3 ALA A 31 4.951 -22.763 -3.764 1.00 42.41 H new ATOM 479 N SER A 32 5.879 -22.448 -6.846 1.00 72.43 N ATOM 480 CA SER A 32 6.136 -23.295 -7.999 1.00 15.33 C ATOM 481 C SER A 32 7.444 -22.879 -8.673 1.00 42.34 C ATOM 482 O SER A 32 8.143 -23.713 -9.248 1.00 24.12 O ATOM 483 CB SER A 32 4.979 -23.230 -8.997 1.00 44.30 C ATOM 484 OG SER A 32 5.098 -22.120 -9.882 1.00 73.34 O ATOM 0 H SER A 32 4.989 -21.950 -6.872 1.00 72.43 H new ATOM 0 HA SER A 32 6.225 -24.325 -7.654 1.00 15.33 H new ATOM 0 HB2 SER A 32 4.947 -24.153 -9.576 1.00 44.30 H new ATOM 0 HB3 SER A 32 4.036 -23.161 -8.455 1.00 44.30 H new ATOM 0 HG SER A 32 4.502 -21.401 -9.587 1.00 73.34 H new ATOM 490 N LEU A 33 7.737 -21.591 -8.582 1.00 21.32 N ATOM 491 CA LEU A 33 8.949 -21.054 -9.176 1.00 11.33 C ATOM 492 C LEU A 33 10.133 -21.947 -8.802 1.00 64.45 C ATOM 493 O LEU A 33 11.104 -22.042 -9.551 1.00 71.43 O ATOM 494 CB LEU A 33 9.135 -19.588 -8.782 1.00 73.12 C ATOM 495 CG LEU A 33 10.086 -19.324 -7.611 1.00 25.22 C ATOM 496 CD1 LEU A 33 10.508 -17.854 -7.570 1.00 52.21 C ATOM 497 CD2 LEU A 33 9.467 -19.779 -6.289 1.00 0.45 C ATOM 0 H LEU A 33 7.155 -20.902 -8.105 1.00 21.32 H new ATOM 0 HA LEU A 33 8.876 -21.060 -10.264 1.00 11.33 H new ATOM 0 HB2 LEU A 33 9.501 -19.042 -9.652 1.00 73.12 H new ATOM 0 HB3 LEU A 33 8.159 -19.173 -8.532 1.00 73.12 H new ATOM 0 HG LEU A 33 10.989 -19.915 -7.764 1.00 25.22 H new ATOM 0 HD11 LEU A 33 11.183 -17.693 -6.730 1.00 52.21 H new ATOM 0 HD12 LEU A 33 11.017 -17.595 -8.499 1.00 52.21 H new ATOM 0 HD13 LEU A 33 9.625 -17.225 -7.452 1.00 52.21 H new ATOM 0 HD21 LEU A 33 10.163 -19.580 -5.474 1.00 0.45 H new ATOM 0 HD22 LEU A 33 8.539 -19.234 -6.115 1.00 0.45 H new ATOM 0 HD23 LEU A 33 9.257 -20.848 -6.334 1.00 0.45 H new ATOM 509 N TRP A 34 10.015 -22.580 -7.644 1.00 4.12 N ATOM 510 CA TRP A 34 11.063 -23.462 -7.162 1.00 10.41 C ATOM 511 C TRP A 34 11.189 -24.629 -8.145 1.00 22.52 C ATOM 512 O TRP A 34 12.284 -24.935 -8.613 1.00 23.11 O ATOM 513 CB TRP A 34 10.782 -23.915 -5.729 1.00 13.21 C ATOM 514 CG TRP A 34 10.712 -22.771 -4.716 1.00 21.13 C ATOM 515 CD1 TRP A 34 9.705 -22.463 -3.888 1.00 35.40 C ATOM 516 CD2 TRP A 34 11.737 -21.789 -4.456 1.00 62.32 C ATOM 517 NE1 TRP A 34 10.004 -21.358 -3.117 1.00 33.10 N ATOM 518 CE2 TRP A 34 11.279 -20.935 -3.474 1.00 31.12 C ATOM 519 CE3 TRP A 34 13.009 -21.626 -5.034 1.00 34.11 C ATOM 520 CZ2 TRP A 34 12.029 -19.860 -2.981 1.00 64.25 C ATOM 521 CZ3 TRP A 34 13.746 -20.548 -4.531 1.00 32.41 C ATOM 522 CH2 TRP A 34 13.299 -19.679 -3.541 1.00 71.11 C ATOM 0 H TRP A 34 9.208 -22.499 -7.025 1.00 4.12 H new ATOM 0 HA TRP A 34 12.018 -22.939 -7.119 1.00 10.41 H new ATOM 0 HB2 TRP A 34 9.839 -24.461 -5.710 1.00 13.21 H new ATOM 0 HB3 TRP A 34 11.561 -24.613 -5.420 1.00 13.21 H new ATOM 0 HD1 TRP A 34 8.776 -23.011 -3.831 1.00 35.40 H new ATOM 0 HE1 TRP A 34 9.400 -20.930 -2.415 1.00 33.10 H new ATOM 0 HE3 TRP A 34 13.387 -22.281 -5.805 1.00 34.11 H new ATOM 0 HZ2 TRP A 34 11.648 -19.206 -2.210 1.00 64.25 H new ATOM 0 HZ3 TRP A 34 14.731 -20.379 -4.940 1.00 32.41 H new ATOM 0 HH2 TRP A 34 13.929 -18.868 -3.206 1.00 71.11 H new