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 92:sc= 0.974 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.969 -0.652 -3.190 1.00 44.40 N ATOM 28 CA GLY A 3 -22.935 -1.640 -3.442 1.00 34.34 C ATOM 29 C GLY A 3 -21.606 -0.967 -3.791 1.00 0.43 C ATOM 30 O GLY A 3 -20.541 -1.455 -3.416 1.00 11.41 O ATOM 0 HA2 GLY A 3 -22.807 -2.270 -2.562 1.00 34.34 H new ATOM 0 HA3 GLY A 3 -23.242 -2.292 -4.260 1.00 34.34 H new ATOM 34 N ALA A 4 -21.712 0.144 -4.506 1.00 2.21 N ATOM 35 CA ALA A 4 -20.533 0.889 -4.911 1.00 51.41 C ATOM 36 C ALA A 4 -19.870 1.497 -3.674 1.00 63.52 C ATOM 37 O ALA A 4 -18.688 1.837 -3.702 1.00 43.43 O ATOM 38 CB ALA A 4 -20.928 1.950 -5.941 1.00 73.20 C ATOM 0 H ALA A 4 -22.597 0.546 -4.815 1.00 2.21 H new ATOM 0 HA ALA A 4 -19.806 0.229 -5.385 1.00 51.41 H new ATOM 0 HB1 ALA A 4 -20.043 2.509 -6.245 1.00 73.20 H new ATOM 0 HB2 ALA A 4 -21.368 1.465 -6.812 1.00 73.20 H new ATOM 0 HB3 ALA A 4 -21.655 2.632 -5.500 1.00 73.20 H new ATOM 44 N LEU A 5 -20.660 1.615 -2.616 1.00 54.12 N ATOM 45 CA LEU A 5 -20.164 2.176 -1.370 1.00 50.31 C ATOM 46 C LEU A 5 -19.186 1.192 -0.727 1.00 64.21 C ATOM 47 O LEU A 5 -18.114 1.586 -0.269 1.00 42.52 O ATOM 48 CB LEU A 5 -21.329 2.572 -0.460 1.00 72.44 C ATOM 49 CG LEU A 5 -21.282 3.991 0.110 1.00 62.31 C ATOM 50 CD1 LEU A 5 -20.040 4.193 0.979 1.00 31.22 C ATOM 51 CD2 LEU A 5 -21.377 5.033 -1.006 1.00 55.54 C ATOM 0 H LEU A 5 -21.640 1.332 -2.596 1.00 54.12 H new ATOM 0 HA LEU A 5 -19.611 3.096 -1.559 1.00 50.31 H new ATOM 0 HB2 LEU A 5 -22.257 2.457 -1.020 1.00 72.44 H new ATOM 0 HB3 LEU A 5 -21.370 1.869 0.372 1.00 72.44 H new ATOM 0 HG LEU A 5 -22.150 4.129 0.754 1.00 62.31 H new ATOM 0 HD11 LEU A 5 -20.032 5.210 1.371 1.00 31.22 H new ATOM 0 HD12 LEU A 5 -20.056 3.485 1.807 1.00 31.22 H new ATOM 0 HD13 LEU A 5 -19.145 4.028 0.379 1.00 31.22 H new ATOM 0 HD21 LEU A 5 -21.341 6.033 -0.574 1.00 55.54 H new ATOM 0 HD22 LEU A 5 -20.542 4.905 -1.695 1.00 55.54 H new ATOM 0 HD23 LEU A 5 -22.315 4.904 -1.545 1.00 55.54 H new ATOM 63 N PHE A 6 -19.590 -0.070 -0.711 1.00 51.41 N ATOM 64 CA PHE A 6 -18.763 -1.113 -0.130 1.00 11.35 C ATOM 65 C PHE A 6 -17.564 -1.425 -1.027 1.00 0.14 C ATOM 66 O PHE A 6 -16.453 -1.625 -0.538 1.00 14.41 O ATOM 67 CB PHE A 6 -19.637 -2.364 -0.013 1.00 14.24 C ATOM 68 CG PHE A 6 -18.916 -3.574 0.584 1.00 14.31 C ATOM 69 CD1 PHE A 6 -19.213 -3.989 1.844 1.00 64.40 C ATOM 70 CD2 PHE A 6 -17.976 -4.234 -0.146 1.00 65.12 C ATOM 71 CE1 PHE A 6 -18.543 -5.112 2.398 1.00 60.14 C ATOM 72 CE2 PHE A 6 -17.307 -5.357 0.409 1.00 1.25 C ATOM 73 CZ PHE A 6 -17.605 -5.771 1.669 1.00 31.54 C ATOM 0 H PHE A 6 -20.480 -0.393 -1.091 1.00 51.41 H new ATOM 0 HA PHE A 6 -18.383 -0.790 0.839 1.00 11.35 H new ATOM 0 HB2 PHE A 6 -20.506 -2.131 0.603 1.00 14.24 H new ATOM 0 HB3 PHE A 6 -20.010 -2.628 -1.003 1.00 14.24 H new ATOM 0 HD1 PHE A 6 -19.958 -3.465 2.424 1.00 64.40 H new ATOM 0 HD2 PHE A 6 -17.739 -3.904 -1.147 1.00 65.12 H new ATOM 0 HE1 PHE A 6 -18.779 -5.442 3.399 1.00 60.14 H new ATOM 0 HE2 PHE A 6 -16.562 -5.882 -0.170 1.00 1.25 H new ATOM 0 HZ PHE A 6 -17.096 -6.625 2.091 1.00 31.54 H new ATOM 83 N LEU A 7 -17.830 -1.459 -2.325 1.00 14.31 N ATOM 84 CA LEU A 7 -16.786 -1.744 -3.296 1.00 61.25 C ATOM 85 C LEU A 7 -15.780 -0.592 -3.310 1.00 44.05 C ATOM 86 O LEU A 7 -14.578 -0.813 -3.453 1.00 2.02 O ATOM 87 CB LEU A 7 -17.396 -2.043 -4.666 1.00 4.15 C ATOM 88 CG LEU A 7 -17.597 -3.522 -5.003 1.00 31.10 C ATOM 89 CD1 LEU A 7 -16.257 -4.260 -5.048 1.00 4.22 C ATOM 90 CD2 LEU A 7 -18.579 -4.178 -4.030 1.00 73.23 C ATOM 0 H LEU A 7 -18.753 -1.294 -2.727 1.00 14.31 H new ATOM 0 HA LEU A 7 -16.238 -2.643 -3.013 1.00 61.25 H new ATOM 0 HB2 LEU A 7 -18.362 -1.542 -4.729 1.00 4.15 H new ATOM 0 HB3 LEU A 7 -16.757 -1.600 -5.430 1.00 4.15 H new ATOM 0 HG LEU A 7 -18.037 -3.589 -5.998 1.00 31.10 H new ATOM 0 HD11 LEU A 7 -16.427 -5.309 -5.289 1.00 4.22 H new ATOM 0 HD12 LEU A 7 -15.620 -3.811 -5.810 1.00 4.22 H new ATOM 0 HD13 LEU A 7 -15.768 -4.186 -4.077 1.00 4.22 H new ATOM 0 HD21 LEU A 7 -18.704 -5.229 -4.292 1.00 73.23 H new ATOM 0 HD22 LEU A 7 -18.191 -4.101 -3.014 1.00 73.23 H new ATOM 0 HD23 LEU A 7 -19.543 -3.672 -4.090 1.00 73.23 H new ATOM 102 N GLY A 8 -16.307 0.615 -3.158 1.00 24.41 N ATOM 103 CA GLY A 8 -15.470 1.802 -3.151 1.00 25.40 C ATOM 104 C GLY A 8 -14.672 1.902 -1.849 1.00 51.42 C ATOM 105 O GLY A 8 -13.785 2.745 -1.725 1.00 4.51 O ATOM 0 H GLY A 8 -17.304 0.796 -3.039 1.00 24.41 H new ATOM 0 HA2 GLY A 8 -14.786 1.774 -4.000 1.00 25.40 H new ATOM 0 HA3 GLY A 8 -16.091 2.690 -3.270 1.00 25.40 H new ATOM 109 N PHE A 9 -15.016 1.030 -0.913 1.00 53.33 N ATOM 110 CA PHE A 9 -14.341 1.010 0.374 1.00 40.22 C ATOM 111 C PHE A 9 -13.020 0.244 0.289 1.00 33.43 C ATOM 112 O PHE A 9 -12.025 0.645 0.891 1.00 5.14 O ATOM 113 CB PHE A 9 -15.271 0.292 1.354 1.00 4.41 C ATOM 114 CG PHE A 9 -15.250 0.872 2.770 1.00 43.44 C ATOM 115 CD1 PHE A 9 -14.368 0.395 3.687 1.00 62.43 C ATOM 116 CD2 PHE A 9 -16.114 1.867 3.110 1.00 13.24 C ATOM 117 CE1 PHE A 9 -14.349 0.934 5.001 1.00 24.34 C ATOM 118 CE2 PHE A 9 -16.095 2.406 4.423 1.00 12.31 C ATOM 119 CZ PHE A 9 -15.213 1.928 5.342 1.00 12.52 C ATOM 0 H PHE A 9 -15.753 0.333 -1.020 1.00 53.33 H new ATOM 0 HA PHE A 9 -14.119 2.028 0.694 1.00 40.22 H new ATOM 0 HB2 PHE A 9 -16.290 0.335 0.970 1.00 4.41 H new ATOM 0 HB3 PHE A 9 -14.992 -0.761 1.399 1.00 4.41 H new ATOM 0 HD1 PHE A 9 -13.682 -0.394 3.417 1.00 62.43 H new ATOM 0 HD2 PHE A 9 -16.814 2.247 2.381 1.00 13.24 H new ATOM 0 HE1 PHE A 9 -13.648 0.554 5.730 1.00 24.34 H new ATOM 0 HE2 PHE A 9 -16.781 3.196 4.693 1.00 12.31 H new ATOM 0 HZ PHE A 9 -15.199 2.337 6.341 1.00 12.52 H new ATOM 129 N LEU A 10 -13.052 -0.846 -0.465 1.00 31.54 N ATOM 130 CA LEU A 10 -11.870 -1.672 -0.636 1.00 35.35 C ATOM 131 C LEU A 10 -10.733 -0.817 -1.201 1.00 32.14 C ATOM 132 O LEU A 10 -9.561 -1.086 -0.941 1.00 63.12 O ATOM 133 CB LEU A 10 -12.194 -2.903 -1.485 1.00 11.24 C ATOM 134 CG LEU A 10 -13.451 -3.680 -1.087 1.00 30.41 C ATOM 135 CD1 LEU A 10 -13.461 -5.070 -1.726 1.00 25.33 C ATOM 136 CD2 LEU A 10 -13.595 -3.747 0.435 1.00 13.44 C ATOM 0 H LEU A 10 -13.878 -1.175 -0.964 1.00 31.54 H new ATOM 0 HA LEU A 10 -11.532 -2.057 0.326 1.00 35.35 H new ATOM 0 HB2 LEU A 10 -12.300 -2.587 -2.523 1.00 11.24 H new ATOM 0 HB3 LEU A 10 -11.343 -3.582 -1.444 1.00 11.24 H new ATOM 0 HG LEU A 10 -14.320 -3.144 -1.469 1.00 30.41 H new ATOM 0 HD11 LEU A 10 -14.365 -5.601 -1.427 1.00 25.33 H new ATOM 0 HD12 LEU A 10 -13.440 -4.972 -2.811 1.00 25.33 H new ATOM 0 HD13 LEU A 10 -12.585 -5.629 -1.395 1.00 25.33 H new ATOM 0 HD21 LEU A 10 -14.496 -4.304 0.691 1.00 13.44 H new ATOM 0 HD22 LEU A 10 -12.725 -4.247 0.861 1.00 13.44 H new ATOM 0 HD23 LEU A 10 -13.666 -2.737 0.839 1.00 13.44 H new ATOM 148 N GLY A 11 -11.120 0.193 -1.965 1.00 0.21 N ATOM 149 CA GLY A 11 -10.148 1.089 -2.570 1.00 73.24 C ATOM 150 C GLY A 11 -9.245 1.716 -1.506 1.00 42.12 C ATOM 151 O GLY A 11 -8.060 1.945 -1.749 1.00 4.12 O ATOM 0 H GLY A 11 -12.093 0.411 -2.179 1.00 0.21 H new ATOM 0 HA2 GLY A 11 -9.541 0.540 -3.290 1.00 73.24 H new ATOM 0 HA3 GLY A 11 -10.665 1.874 -3.122 1.00 73.24 H new ATOM 155 N ALA A 12 -9.838 1.976 -0.350 1.00 50.42 N ATOM 156 CA ALA A 12 -9.102 2.573 0.751 1.00 62.32 C ATOM 157 C ALA A 12 -8.293 1.487 1.466 1.00 11.41 C ATOM 158 O ALA A 12 -7.398 1.792 2.252 1.00 53.44 O ATOM 159 CB ALA A 12 -10.077 3.286 1.691 1.00 13.35 C ATOM 0 H ALA A 12 -10.820 1.784 -0.152 1.00 50.42 H new ATOM 0 HA ALA A 12 -8.399 3.320 0.382 1.00 62.32 H new ATOM 0 HB1 ALA A 12 -9.524 3.734 2.517 1.00 13.35 H new ATOM 0 HB2 ALA A 12 -10.606 4.066 1.143 1.00 13.35 H new ATOM 0 HB3 ALA A 12 -10.796 2.567 2.083 1.00 13.35 H new ATOM 165 N ALA A 13 -8.639 0.244 1.167 1.00 14.34 N ATOM 166 CA ALA A 13 -7.956 -0.888 1.770 1.00 34.32 C ATOM 167 C ALA A 13 -6.588 -1.064 1.108 1.00 74.40 C ATOM 168 O ALA A 13 -5.569 -1.149 1.794 1.00 43.41 O ATOM 169 CB ALA A 13 -8.830 -2.137 1.644 1.00 74.31 C ATOM 0 H ALA A 13 -9.383 -0.004 0.515 1.00 14.34 H new ATOM 0 HA ALA A 13 -7.788 -0.714 2.833 1.00 34.32 H new ATOM 0 HB1 ALA A 13 -8.318 -2.986 2.096 1.00 74.31 H new ATOM 0 HB2 ALA A 13 -9.778 -1.971 2.155 1.00 74.31 H new ATOM 0 HB3 ALA A 13 -9.017 -2.345 0.591 1.00 74.31 H new ATOM 357 N LEU A 25 -8.648 7.765 -13.083 1.00 34.13 N ATOM 358 CA LEU A 25 -10.060 7.420 -13.083 1.00 53.44 C ATOM 359 C LEU A 25 -10.582 7.428 -11.645 1.00 72.45 C ATOM 360 O LEU A 25 -11.726 7.803 -11.398 1.00 3.43 O ATOM 361 CB LEU A 25 -10.289 6.096 -13.814 1.00 74.15 C ATOM 362 CG LEU A 25 -11.735 5.602 -13.867 1.00 5.02 C ATOM 363 CD1 LEU A 25 -12.583 6.485 -14.785 1.00 5.00 C ATOM 364 CD2 LEU A 25 -11.796 4.128 -14.273 1.00 2.22 C ATOM 0 HA LEU A 25 -10.634 8.164 -13.635 1.00 53.44 H new ATOM 0 HB2 LEU A 25 -9.924 6.200 -14.836 1.00 74.15 H new ATOM 0 HB3 LEU A 25 -9.681 5.329 -13.334 1.00 74.15 H new ATOM 0 HG LEU A 25 -12.159 5.678 -12.866 1.00 5.02 H new ATOM 0 HD11 LEU A 25 -13.607 6.112 -14.805 1.00 5.00 H new ATOM 0 HD12 LEU A 25 -12.577 7.509 -14.412 1.00 5.00 H new ATOM 0 HD13 LEU A 25 -12.170 6.464 -15.793 1.00 5.00 H new ATOM 0 HD21 LEU A 25 -12.836 3.802 -14.303 1.00 2.22 H new ATOM 0 HD22 LEU A 25 -11.348 4.003 -15.259 1.00 2.22 H new ATOM 0 HD23 LEU A 25 -11.248 3.528 -13.547 1.00 2.22 H new ATOM 376 N GLU A 26 -9.716 7.009 -10.733 1.00 32.21 N ATOM 377 CA GLU A 26 -10.075 6.962 -9.325 1.00 3.33 C ATOM 378 C GLU A 26 -10.008 8.363 -8.714 1.00 72.12 C ATOM 379 O GLU A 26 -10.663 8.638 -7.710 1.00 74.23 O ATOM 380 CB GLU A 26 -9.178 5.986 -8.562 1.00 1.15 C ATOM 381 CG GLU A 26 -10.013 4.962 -7.791 1.00 2.20 C ATOM 382 CD GLU A 26 -9.134 3.836 -7.245 1.00 34.11 C ATOM 383 OE1 GLU A 26 -8.033 3.602 -7.767 1.00 21.40 O ATOM 384 OE2 GLU A 26 -9.629 3.195 -6.242 1.00 34.51 O ATOM 0 H GLU A 26 -8.767 6.699 -10.942 1.00 32.21 H new ATOM 0 HA GLU A 26 -11.100 6.600 -9.243 1.00 3.33 H new ATOM 0 HB2 GLU A 26 -8.518 5.471 -9.260 1.00 1.15 H new ATOM 0 HB3 GLU A 26 -8.541 6.537 -7.870 1.00 1.15 H new ATOM 0 HG2 GLU A 26 -10.531 5.455 -6.968 1.00 2.20 H new ATOM 0 HG3 GLU A 26 -10.779 4.545 -8.445 1.00 2.20 H new ATOM 392 N LEU A 27 -9.209 9.211 -9.344 1.00 12.22 N ATOM 393 CA LEU A 27 -9.046 10.577 -8.875 1.00 24.34 C ATOM 394 C LEU A 27 -10.392 11.301 -8.947 1.00 24.44 C ATOM 395 O LEU A 27 -10.811 11.938 -7.982 1.00 21.21 O ATOM 396 CB LEU A 27 -7.928 11.280 -9.647 1.00 32.40 C ATOM 397 CG LEU A 27 -7.756 12.774 -9.366 1.00 40.30 C ATOM 398 CD1 LEU A 27 -8.712 13.607 -10.223 1.00 34.54 C ATOM 399 CD2 LEU A 27 -7.915 13.073 -7.874 1.00 63.20 C ATOM 0 H LEU A 27 -8.667 8.979 -10.176 1.00 12.22 H new ATOM 0 HA LEU A 27 -8.734 10.585 -7.831 1.00 24.34 H new ATOM 0 HB2 LEU A 27 -6.987 10.778 -9.423 1.00 32.40 H new ATOM 0 HB3 LEU A 27 -8.112 11.150 -10.713 1.00 32.40 H new ATOM 0 HG LEU A 27 -6.742 13.060 -9.645 1.00 40.30 H new ATOM 0 HD11 LEU A 27 -8.569 14.665 -10.004 1.00 34.54 H new ATOM 0 HD12 LEU A 27 -8.508 13.424 -11.278 1.00 34.54 H new ATOM 0 HD13 LEU A 27 -9.741 13.326 -9.999 1.00 34.54 H new ATOM 0 HD21 LEU A 27 -7.788 14.142 -7.702 1.00 63.20 H new ATOM 0 HD22 LEU A 27 -8.909 12.768 -7.546 1.00 63.20 H new ATOM 0 HD23 LEU A 27 -7.162 12.523 -7.310 1.00 63.20 H new ATOM 411 N ASP A 28 -11.033 11.177 -10.100 1.00 31.14 N ATOM 412 CA ASP A 28 -12.323 11.810 -10.311 1.00 3.44 C ATOM 413 C ASP A 28 -13.412 10.982 -9.625 1.00 53.13 C ATOM 414 O ASP A 28 -14.509 11.479 -9.375 1.00 20.13 O ATOM 415 CB ASP A 28 -12.660 11.892 -11.802 1.00 71.22 C ATOM 416 CG ASP A 28 -11.777 12.842 -12.613 1.00 34.12 C ATOM 417 OD1 ASP A 28 -10.612 13.086 -12.263 1.00 34.04 O ATOM 418 OD2 ASP A 28 -12.338 13.348 -13.658 1.00 35.11 O ATOM 0 H ASP A 28 -10.682 10.647 -10.898 1.00 31.14 H new ATOM 0 HA ASP A 28 -12.276 12.817 -9.896 1.00 3.44 H new ATOM 0 HB2 ASP A 28 -12.584 10.893 -12.232 1.00 71.22 H new ATOM 0 HB3 ASP A 28 -13.698 12.206 -11.908 1.00 71.22 H new ATOM 424 N LYS A 29 -13.071 9.734 -9.340 1.00 33.10 N ATOM 425 CA LYS A 29 -14.005 8.833 -8.688 1.00 43.11 C ATOM 426 C LYS A 29 -14.138 9.221 -7.215 1.00 21.20 C ATOM 427 O LYS A 29 -15.242 9.255 -6.675 1.00 25.52 O ATOM 428 CB LYS A 29 -13.585 7.377 -8.906 1.00 42.24 C ATOM 429 CG LYS A 29 -14.736 6.421 -8.585 1.00 64.24 C ATOM 430 CD LYS A 29 -14.675 5.959 -7.127 1.00 52.04 C ATOM 431 CE LYS A 29 -14.769 4.436 -7.030 1.00 74.23 C ATOM 432 NZ LYS A 29 -13.920 3.934 -5.926 1.00 1.03 N ATOM 0 H LYS A 29 -12.160 9.326 -9.549 1.00 33.10 H new ATOM 0 HA LYS A 29 -14.996 8.925 -9.132 1.00 43.11 H new ATOM 0 HB2 LYS A 29 -13.268 7.237 -9.940 1.00 42.24 H new ATOM 0 HB3 LYS A 29 -12.727 7.144 -8.275 1.00 42.24 H new ATOM 0 HG2 LYS A 29 -15.688 6.917 -8.774 1.00 64.24 H new ATOM 0 HG3 LYS A 29 -14.690 5.556 -9.247 1.00 64.24 H new ATOM 0 HD2 LYS A 29 -13.744 6.299 -6.673 1.00 52.04 H new ATOM 0 HD3 LYS A 29 -15.490 6.414 -6.563 1.00 52.04 H new ATOM 0 HE2 LYS A 29 -15.805 4.139 -6.864 1.00 74.23 H new ATOM 0 HE3 LYS A 29 -14.455 3.986 -7.972 1.00 74.23 H new ATOM 0 HZ1 LYS A 29 -13.995 2.898 -5.874 1.00 1.03 H new ATOM 0 HZ2 LYS A 29 -12.930 4.201 -6.100 1.00 1.03 H new ATOM 0 HZ3 LYS A 29 -14.237 4.350 -5.027 1.00 1.03 H new ATOM 445 N TRP A 30 -12.996 9.506 -6.605 1.00 35.23 N ATOM 446 CA TRP A 30 -12.971 9.890 -5.205 1.00 74.42 C ATOM 447 C TRP A 30 -13.210 11.399 -5.124 1.00 50.34 C ATOM 448 O TRP A 30 -14.125 11.851 -4.438 1.00 3.25 O ATOM 449 CB TRP A 30 -11.662 9.457 -4.540 1.00 41.11 C ATOM 450 CG TRP A 30 -10.513 10.452 -4.719 1.00 5.32 C ATOM 451 CD1 TRP A 30 -9.459 10.356 -5.541 1.00 42.41 C ATOM 452 CD2 TRP A 30 -10.346 11.705 -4.023 1.00 12.20 C ATOM 453 NE1 TRP A 30 -8.628 11.451 -5.426 1.00 74.21 N ATOM 454 CE2 TRP A 30 -9.184 12.298 -4.474 1.00 34.05 C ATOM 455 CE3 TRP A 30 -11.150 12.318 -3.046 1.00 75.52 C ATOM 456 CZ2 TRP A 30 -8.721 13.532 -4.004 1.00 72.11 C ATOM 457 CZ3 TRP A 30 -10.673 13.551 -2.586 1.00 11.05 C ATOM 458 CH2 TRP A 30 -9.505 14.161 -3.030 1.00 64.23 C ATOM 0 H TRP A 30 -12.081 9.478 -7.056 1.00 35.23 H new ATOM 0 HA TRP A 30 -13.761 9.381 -4.652 1.00 74.42 H new ATOM 0 HB2 TRP A 30 -11.839 9.310 -3.475 1.00 41.11 H new ATOM 0 HB3 TRP A 30 -11.361 8.493 -4.949 1.00 41.11 H new ATOM 0 HD1 TRP A 30 -9.282 9.526 -6.209 1.00 42.41 H new ATOM 0 HE1 TRP A 30 -7.764 11.610 -5.944 1.00 74.21 H new ATOM 0 HE3 TRP A 30 -12.063 11.873 -2.679 1.00 75.52 H new ATOM 0 HZ2 TRP A 30 -7.808 13.975 -4.373 1.00 72.11 H new ATOM 0 HZ3 TRP A 30 -11.253 14.065 -1.833 1.00 11.05 H new ATOM 0 HH2 TRP A 30 -9.204 15.116 -2.625 1.00 64.23 H new ATOM 469 N ALA A 31 -12.371 12.138 -5.836 1.00 61.41 N ATOM 470 CA ALA A 31 -12.481 13.587 -5.854 1.00 61.31 C ATOM 471 C ALA A 31 -13.906 13.981 -6.246 1.00 40.43 C ATOM 472 O ALA A 31 -14.344 15.097 -5.967 1.00 12.42 O ATOM 473 CB ALA A 31 -11.433 14.166 -6.806 1.00 60.04 C ATOM 0 H ALA A 31 -11.613 11.761 -6.404 1.00 61.41 H new ATOM 0 HA ALA A 31 -12.286 13.999 -4.864 1.00 61.31 H new ATOM 0 HB1 ALA A 31 -11.515 15.253 -6.820 1.00 60.04 H new ATOM 0 HB2 ALA A 31 -10.437 13.882 -6.467 1.00 60.04 H new ATOM 0 HB3 ALA A 31 -11.599 13.777 -7.810 1.00 60.04 H new ATOM 479 N SER A 32 -14.590 13.045 -6.886 1.00 4.42 N ATOM 480 CA SER A 32 -15.957 13.282 -7.319 1.00 32.05 C ATOM 481 C SER A 32 -16.795 13.799 -6.149 1.00 71.21 C ATOM 482 O SER A 32 -17.682 14.630 -6.336 1.00 62.15 O ATOM 483 CB SER A 32 -16.581 12.009 -7.896 1.00 35.51 C ATOM 484 OG SER A 32 -16.824 12.120 -9.295 1.00 4.12 O ATOM 0 H SER A 32 -14.224 12.121 -7.115 1.00 4.42 H new ATOM 0 HA SER A 32 -15.940 14.036 -8.106 1.00 32.05 H new ATOM 0 HB2 SER A 32 -15.919 11.164 -7.709 1.00 35.51 H new ATOM 0 HB3 SER A 32 -17.518 11.799 -7.381 1.00 35.51 H new ATOM 0 HG SER A 32 -16.046 11.787 -9.790 1.00 4.12 H new ATOM 490 N LEU A 33 -16.483 13.287 -4.967 1.00 70.10 N ATOM 491 CA LEU A 33 -17.196 13.686 -3.766 1.00 45.45 C ATOM 492 C LEU A 33 -17.317 15.212 -3.733 1.00 15.10 C ATOM 493 O LEU A 33 -18.374 15.748 -3.409 1.00 62.44 O ATOM 494 CB LEU A 33 -16.528 13.096 -2.523 1.00 74.00 C ATOM 495 CG LEU A 33 -15.819 14.094 -1.605 1.00 71.53 C ATOM 496 CD1 LEU A 33 -15.609 13.501 -0.210 1.00 13.11 C ATOM 497 CD2 LEU A 33 -14.506 14.575 -2.226 1.00 2.54 C ATOM 0 H LEU A 33 -15.745 12.599 -4.816 1.00 70.10 H new ATOM 0 HA LEU A 33 -18.209 13.285 -3.775 1.00 45.45 H new ATOM 0 HB2 LEU A 33 -17.287 12.573 -1.941 1.00 74.00 H new ATOM 0 HB3 LEU A 33 -15.802 12.349 -2.845 1.00 74.00 H new ATOM 0 HG LEU A 33 -16.460 14.968 -1.491 1.00 71.53 H new ATOM 0 HD11 LEU A 33 -15.103 14.230 0.423 1.00 13.11 H new ATOM 0 HD12 LEU A 33 -16.575 13.249 0.227 1.00 13.11 H new ATOM 0 HD13 LEU A 33 -14.999 12.601 -0.285 1.00 13.11 H new ATOM 0 HD21 LEU A 33 -14.023 15.283 -1.553 1.00 2.54 H new ATOM 0 HD22 LEU A 33 -13.847 13.722 -2.389 1.00 2.54 H new ATOM 0 HD23 LEU A 33 -14.711 15.063 -3.179 1.00 2.54 H new ATOM 509 N TRP A 34 -16.217 15.867 -4.075 1.00 55.35 N ATOM 510 CA TRP A 34 -16.185 17.320 -4.090 1.00 63.34 C ATOM 511 C TRP A 34 -17.487 17.815 -4.721 1.00 20.22 C ATOM 512 O TRP A 34 -18.269 18.510 -4.074 1.00 45.10 O ATOM 513 CB TRP A 34 -14.937 17.834 -4.811 1.00 60.53 C ATOM 514 CG TRP A 34 -13.630 17.561 -4.065 1.00 73.53 C ATOM 515 CD1 TRP A 34 -12.577 16.842 -4.479 1.00 4.00 C ATOM 516 CD2 TRP A 34 -13.276 18.036 -2.748 1.00 22.33 C ATOM 517 NE1 TRP A 34 -11.576 16.819 -3.530 1.00 31.03 N ATOM 518 CE2 TRP A 34 -12.014 17.568 -2.444 1.00 14.02 C ATOM 519 CE3 TRP A 34 -13.998 18.834 -1.844 1.00 43.01 C ATOM 520 CZ2 TRP A 34 -11.364 17.845 -1.235 1.00 30.24 C ATOM 521 CZ3 TRP A 34 -13.335 19.102 -0.641 1.00 63.51 C ATOM 522 CH2 TRP A 34 -12.065 18.638 -0.319 1.00 31.25 C ATOM 0 H TRP A 34 -15.341 15.418 -4.344 1.00 55.35 H new ATOM 0 HA TRP A 34 -16.118 17.715 -3.076 1.00 63.34 H new ATOM 0 HB2 TRP A 34 -14.884 17.372 -5.797 1.00 60.53 H new ATOM 0 HB3 TRP A 34 -15.037 18.908 -4.967 1.00 60.53 H new ATOM 0 HD1 TRP A 34 -12.520 16.343 -5.435 1.00 4.00 H new ATOM 0 HE1 TRP A 34 -10.679 16.340 -3.610 1.00 31.03 H new ATOM 0 HE3 TRP A 34 -14.987 19.211 -2.061 1.00 43.01 H new ATOM 0 HZ2 TRP A 34 -10.375 17.467 -1.021 1.00 30.24 H new ATOM 0 HZ3 TRP A 34 -13.846 19.712 0.089 1.00 63.51 H new ATOM 0 HH2 TRP A 34 -11.621 18.888 0.633 1.00 31.25 H new