USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 239 hydrogens (30 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 NoAdj-H: A 1 ABA HB3 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 2 DBU H : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H2 : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 15 DHA H2 : A 15 DHA N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 30 DBU H2 : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 30 DBU H : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL HB1 : A 34 DAL CB : A 38 CYS SG :(H bumps) USER MOD NoAdj-H: A 34 DAL H2 : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL H : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD Single : A 27 THR OG1 : rot -7:sc= -2.26! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 15.751 -11.642 -10.709 1.00 0.00 N HETATM 2 CA ABA A 1 15.965 -10.698 -9.576 1.00 0.00 C HETATM 3 C ABA A 1 16.995 -9.651 -9.978 1.00 0.00 C HETATM 4 O ABA A 1 16.654 -8.498 -10.244 1.00 0.00 O HETATM 5 CB ABA A 1 16.463 -11.476 -8.353 1.00 0.00 C HETATM 6 CG ABA A 1 15.326 -12.332 -7.794 1.00 0.00 C HETATM 0 HN2 ABA A 1 15.089 -12.412 -10.613 1.00 0.00 H new HETATM 0 HG3 ABA A 1 14.989 -13.033 -8.557 1.00 0.00 H new HETATM 0 HG2 ABA A 1 14.496 -11.689 -7.501 1.00 0.00 H new HETATM 0 HG1 ABA A 1 15.681 -12.885 -6.924 1.00 0.00 H new HETATM 0 HB2 ABA A 1 17.306 -12.109 -8.630 1.00 0.00 H new HETATM 0 HA ABA A 1 15.027 -10.202 -9.328 1.00 0.00 H new HETATM 0 H ABA A 1 16.267 -11.518 -11.580 1.00 0.00 H new HETATM 15 N DBU A 2 18.258 -10.060 -10.020 1.00 0.00 N HETATM 16 CA DBU A 2 19.308 -9.190 -10.377 1.00 0.00 C HETATM 17 CB DBU A 2 20.272 -9.360 -11.378 1.00 0.00 C HETATM 18 CG DBU A 2 20.371 -10.549 -12.300 1.00 0.00 C HETATM 19 C DBU A 2 19.300 -7.956 -9.509 1.00 0.00 C HETATM 20 O DBU A 2 19.131 -8.049 -8.292 1.00 0.00 O HETATM 0 HG3 DBU A 2 20.519 -11.454 -11.711 1.00 0.00 H new HETATM 0 HG2 DBU A 2 19.451 -10.639 -12.878 1.00 0.00 H new HETATM 0 HG1 DBU A 2 21.214 -10.415 -12.978 1.00 0.00 H new HETATM 0 HB DBU A 2 21.011 -8.568 -11.501 1.00 0.00 H new ATOM 26 N PRO A 3 19.481 -6.800 -10.091 1.00 0.00 N ATOM 27 CA PRO A 3 19.500 -5.520 -9.351 1.00 0.00 C ATOM 28 C PRO A 3 18.141 -5.183 -8.744 1.00 0.00 C ATOM 29 O PRO A 3 18.064 -4.572 -7.681 1.00 0.00 O ATOM 30 CB PRO A 3 19.887 -4.503 -10.424 1.00 0.00 C ATOM 31 CG PRO A 3 19.526 -5.106 -11.715 1.00 0.00 C ATOM 32 CD PRO A 3 19.684 -6.589 -11.527 1.00 0.00 C ATOM 0 HA PRO A 3 20.185 -5.542 -8.503 1.00 0.00 H new ATOM 0 HB2 PRO A 3 19.360 -3.561 -10.274 1.00 0.00 H new ATOM 0 HB3 PRO A 3 20.954 -4.282 -10.383 1.00 0.00 H new ATOM 0 HG2 PRO A 3 18.503 -4.853 -11.993 1.00 0.00 H new ATOM 0 HG3 PRO A 3 20.173 -4.741 -12.513 1.00 0.00 H new ATOM 0 HD2 PRO A 3 18.954 -7.144 -12.117 1.00 0.00 H new ATOM 0 HD3 PRO A 3 20.671 -6.926 -11.842 1.00 0.00 H new ATOM 40 N VAL A 4 17.073 -5.584 -9.427 1.00 0.00 N ATOM 41 CA VAL A 4 15.726 -5.310 -8.938 1.00 0.00 C ATOM 42 C VAL A 4 15.475 -6.024 -7.612 1.00 0.00 C ATOM 43 O VAL A 4 15.019 -5.416 -6.642 1.00 0.00 O ATOM 44 CB VAL A 4 14.699 -5.779 -9.973 1.00 0.00 C ATOM 45 CG1 VAL A 4 13.294 -5.700 -9.376 1.00 0.00 C ATOM 46 CG2 VAL A 4 14.776 -4.884 -11.213 1.00 0.00 C ATOM 0 H VAL A 4 17.112 -6.093 -10.310 1.00 0.00 H new ATOM 0 HA VAL A 4 15.627 -4.236 -8.779 1.00 0.00 H new ATOM 0 HB VAL A 4 14.916 -6.810 -10.254 1.00 0.00 H new ATOM 0 HG11 VAL A 4 12.565 -6.034 -10.115 1.00 0.00 H new ATOM 0 HG12 VAL A 4 13.237 -6.339 -8.495 1.00 0.00 H new ATOM 0 HG13 VAL A 4 13.077 -4.670 -9.092 1.00 0.00 H new ATOM 0 HG21 VAL A 4 14.045 -5.218 -11.949 1.00 0.00 H new ATOM 0 HG22 VAL A 4 14.562 -3.853 -10.931 1.00 0.00 H new ATOM 0 HG23 VAL A 4 15.776 -4.943 -11.642 1.00 0.00 H new ATOM 56 N CYS A 5 15.786 -7.315 -7.574 1.00 0.00 N ATOM 57 CA CYS A 5 15.594 -8.103 -6.361 1.00 0.00 C ATOM 58 C CYS A 5 16.783 -7.941 -5.426 1.00 0.00 C ATOM 59 O CYS A 5 16.618 -7.787 -4.215 1.00 0.00 O ATOM 60 CB CYS A 5 15.414 -9.576 -6.720 1.00 0.00 C ATOM 61 SG CYS A 5 17.026 -10.317 -7.078 1.00 0.00 S ATOM 0 H CYS A 5 16.169 -7.836 -8.363 1.00 0.00 H new ATOM 0 HA CYS A 5 14.699 -7.745 -5.852 1.00 0.00 H new ATOM 0 HB2 CYS A 5 14.934 -10.105 -5.897 1.00 0.00 H new ATOM 0 HB3 CYS A 5 14.758 -9.672 -7.585 1.00 0.00 H new ATOM 66 N ALA A 6 17.978 -7.977 -5.997 1.00 0.00 N ATOM 67 CA ALA A 6 19.195 -7.832 -5.205 1.00 0.00 C ATOM 68 C ALA A 6 19.180 -6.512 -4.438 1.00 0.00 C ATOM 69 O ALA A 6 19.449 -6.480 -3.236 1.00 0.00 O ATOM 70 CB ALA A 6 20.424 -7.880 -6.117 1.00 0.00 C ATOM 0 H ALA A 6 18.133 -8.104 -6.997 1.00 0.00 H new ATOM 0 HA ALA A 6 19.241 -8.655 -4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.327 -7.771 -5.517 1.00 0.00 H new ATOM 0 HB2 ALA A 6 20.450 -8.835 -6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 6 20.371 -7.068 -6.843 1.00 0.00 H new ATOM 76 N VAL A 7 18.862 -5.423 -5.137 1.00 0.00 N ATOM 77 CA VAL A 7 18.810 -4.112 -4.510 1.00 0.00 C ATOM 78 C VAL A 7 17.699 -4.064 -3.467 1.00 0.00 C ATOM 79 O VAL A 7 17.896 -3.562 -2.360 1.00 0.00 O ATOM 80 CB VAL A 7 18.568 -3.039 -5.570 1.00 0.00 C ATOM 81 CG1 VAL A 7 18.341 -1.693 -4.889 1.00 0.00 C ATOM 82 CG2 VAL A 7 19.787 -2.944 -6.490 1.00 0.00 C ATOM 0 H VAL A 7 18.638 -5.427 -6.132 1.00 0.00 H new ATOM 0 HA VAL A 7 19.763 -3.924 -4.016 1.00 0.00 H new ATOM 0 HB VAL A 7 17.689 -3.303 -6.158 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.168 -0.927 -5.645 1.00 0.00 H new ATOM 0 HG12 VAL A 7 17.472 -1.759 -4.234 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.220 -1.430 -4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 7 19.613 -2.178 -7.246 1.00 0.00 H new ATOM 0 HG22 VAL A 7 20.667 -2.681 -5.902 1.00 0.00 H new ATOM 0 HG23 VAL A 7 19.950 -3.905 -6.978 1.00 0.00 H new ATOM 92 N ALA A 8 16.528 -4.587 -3.827 1.00 0.00 N ATOM 93 CA ALA A 8 15.394 -4.592 -2.908 1.00 0.00 C ATOM 94 C ALA A 8 15.713 -5.416 -1.664 1.00 0.00 C ATOM 95 O ALA A 8 15.402 -5.011 -0.544 1.00 0.00 O ATOM 96 CB ALA A 8 14.165 -5.176 -3.605 1.00 0.00 C ATOM 0 H ALA A 8 16.342 -5.008 -4.737 1.00 0.00 H new ATOM 0 HA ALA A 8 15.190 -3.565 -2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.322 -5.177 -2.915 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.919 -4.570 -4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.377 -6.197 -3.921 1.00 0.00 H new ATOM 102 N ALA A 9 16.337 -6.571 -1.868 1.00 0.00 N ATOM 103 CA ALA A 9 16.694 -7.443 -0.754 1.00 0.00 C ATOM 104 C ALA A 9 17.712 -6.760 0.154 1.00 0.00 C ATOM 105 O ALA A 9 17.657 -6.896 1.376 1.00 0.00 O ATOM 106 CB ALA A 9 17.276 -8.755 -1.282 1.00 0.00 C ATOM 0 H ALA A 9 16.605 -6.924 -2.787 1.00 0.00 H new ATOM 0 HA ALA A 9 15.793 -7.653 -0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.540 -9.400 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 9 16.536 -9.256 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.168 -8.546 -1.873 1.00 0.00 H new HETATM 112 N DBU A 10 18.639 -6.026 -0.453 1.00 0.00 N HETATM 113 CA DBU A 10 19.633 -5.346 0.280 1.00 0.00 C HETATM 114 CB DBU A 10 21.025 -5.452 0.176 1.00 0.00 C HETATM 115 CG DBU A 10 21.754 -6.357 -0.787 1.00 0.00 C HETATM 116 C DBU A 10 19.000 -4.407 1.280 1.00 0.00 C HETATM 117 O DBU A 10 19.409 -4.323 2.438 1.00 0.00 O HETATM 0 HG3 DBU A 10 21.476 -7.393 -0.594 1.00 0.00 H new HETATM 0 HG2 DBU A 10 21.484 -6.093 -1.810 1.00 0.00 H new HETATM 0 HG1 DBU A 10 22.829 -6.239 -0.654 1.00 0.00 H new HETATM 0 HB DBU A 10 21.628 -4.834 0.841 1.00 0.00 H new ATOM 123 N ALA A 11 17.982 -3.686 0.821 1.00 0.00 N ATOM 124 CA ALA A 11 17.282 -2.738 1.682 1.00 0.00 C ATOM 125 C ALA A 11 16.646 -3.459 2.866 1.00 0.00 C ATOM 126 O ALA A 11 16.741 -3.003 4.006 1.00 0.00 O ATOM 127 CB ALA A 11 16.199 -2.012 0.883 1.00 0.00 C ATOM 0 H ALA A 11 17.626 -3.738 -0.133 1.00 0.00 H new ATOM 0 HA ALA A 11 18.004 -2.014 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.680 -1.306 1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.658 -1.474 0.054 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.486 -2.738 0.493 1.00 0.00 H new ATOM 133 N ALA A 12 15.999 -4.587 2.590 1.00 0.00 N ATOM 134 CA ALA A 12 15.353 -5.363 3.644 1.00 0.00 C ATOM 135 C ALA A 12 16.390 -5.900 4.625 1.00 0.00 C ATOM 136 O ALA A 12 16.161 -5.922 5.834 1.00 0.00 O ATOM 137 CB ALA A 12 14.573 -6.528 3.030 1.00 0.00 C ATOM 0 H ALA A 12 15.908 -4.982 1.654 1.00 0.00 H new ATOM 0 HA ALA A 12 14.666 -4.711 4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.094 -7.103 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.813 -6.140 2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.257 -7.172 2.477 1.00 0.00 H new ATOM 143 N ALA A 13 17.531 -6.331 4.095 1.00 0.00 N ATOM 144 CA ALA A 13 18.599 -6.866 4.933 1.00 0.00 C ATOM 145 C ALA A 13 19.138 -5.787 5.868 1.00 0.00 C ATOM 146 O ALA A 13 19.680 -6.085 6.935 1.00 0.00 O ATOM 147 CB ALA A 13 19.733 -7.403 4.056 1.00 0.00 C ATOM 0 H ALA A 13 17.739 -6.321 3.096 1.00 0.00 H new ATOM 0 HA ALA A 13 18.192 -7.679 5.534 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.526 -7.800 4.690 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.351 -8.196 3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.130 -6.596 3.441 1.00 0.00 H new ATOM 153 N ALA A 14 18.989 -4.531 5.460 1.00 0.00 N ATOM 154 CA ALA A 14 19.466 -3.416 6.269 1.00 0.00 C ATOM 155 C ALA A 14 18.741 -3.379 7.612 1.00 0.00 C ATOM 156 O ALA A 14 19.337 -3.063 8.639 1.00 0.00 O ATOM 157 CB ALA A 14 19.243 -2.097 5.524 1.00 0.00 C ATOM 0 H ALA A 14 18.546 -4.261 4.582 1.00 0.00 H new ATOM 0 HA ALA A 14 20.532 -3.552 6.451 1.00 0.00 H new ATOM 0 HB1 ALA A 14 19.602 -1.269 6.135 1.00 0.00 H new ATOM 0 HB2 ALA A 14 19.789 -2.115 4.581 1.00 0.00 H new ATOM 0 HB3 ALA A 14 18.179 -1.967 5.325 1.00 0.00 H new HETATM 162 N DHA A 15 17.453 -3.707 7.599 1.00 0.00 N HETATM 163 CA DHA A 15 16.695 -3.707 8.791 1.00 0.00 C HETATM 164 CB DHA A 15 15.318 -3.514 8.951 1.00 0.00 C HETATM 165 C DHA A 15 17.583 -3.958 9.986 1.00 0.00 C HETATM 166 O DHA A 15 17.561 -3.224 10.975 1.00 0.00 O HETATM 0 HB2 DHA A 15 14.876 -3.543 9.947 1.00 0.00 H new HETATM 0 HB1 DHA A 15 14.688 -3.335 8.080 1.00 0.00 H new HETATM 0 H DHA A 15 16.993 -3.551 6.702 1.00 0.00 H new ATOM 170 N ALA A 16 18.386 -5.014 9.889 1.00 0.00 N ATOM 171 CA ALA A 16 19.303 -5.367 10.967 1.00 0.00 C ATOM 172 C ALA A 16 20.664 -4.708 10.758 1.00 0.00 C ATOM 173 O ALA A 16 21.159 -3.997 11.630 1.00 0.00 O ATOM 174 CB ALA A 16 19.476 -6.885 11.032 1.00 0.00 C ATOM 0 H ALA A 16 18.420 -5.636 9.081 1.00 0.00 H new ATOM 0 HA ALA A 16 18.880 -5.008 11.905 1.00 0.00 H new ATOM 0 HB1 ALA A 16 20.162 -7.139 11.840 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.509 -7.354 11.216 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.880 -7.246 10.086 1.00 0.00 H new ATOM 180 N ALA A 17 21.266 -4.956 9.598 1.00 0.00 N ATOM 181 CA ALA A 17 22.576 -4.387 9.289 1.00 0.00 C ATOM 182 C ALA A 17 22.519 -2.862 9.268 1.00 0.00 C ATOM 183 O ALA A 17 23.343 -2.192 9.890 1.00 0.00 O ATOM 184 CB ALA A 17 23.056 -4.898 7.930 1.00 0.00 C ATOM 0 H ALA A 17 20.872 -5.542 8.862 1.00 0.00 H new ATOM 0 HA ALA A 17 23.274 -4.697 10.067 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.033 -4.470 7.705 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.133 -5.985 7.956 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.345 -4.603 7.159 1.00 0.00 H new ATOM 190 N CYS A 18 21.536 -2.321 8.557 1.00 0.00 N ATOM 191 CA CYS A 18 21.376 -0.877 8.466 1.00 0.00 C ATOM 192 C CYS A 18 21.117 -0.279 9.844 1.00 0.00 C ATOM 193 O CYS A 18 21.643 0.781 10.179 1.00 0.00 O ATOM 194 CB CYS A 18 20.208 -0.545 7.537 1.00 0.00 C ATOM 195 SG CYS A 18 20.638 -0.988 5.835 1.00 0.00 S ATOM 0 H CYS A 18 20.842 -2.859 8.038 1.00 0.00 H new ATOM 0 HA CYS A 18 22.295 -0.450 8.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.316 -1.088 7.850 1.00 0.00 H new ATOM 0 HB3 CYS A 18 19.973 0.518 7.598 1.00 0.00 H new ATOM 200 N GLY A 19 20.305 -0.967 10.640 1.00 0.00 N ATOM 201 CA GLY A 19 19.987 -0.493 11.983 1.00 0.00 C ATOM 202 C GLY A 19 21.244 -0.419 12.844 1.00 0.00 C ATOM 203 O GLY A 19 21.445 0.543 13.584 1.00 0.00 O ATOM 0 H GLY A 19 19.858 -1.847 10.382 1.00 0.00 H new ATOM 0 HA2 GLY A 19 19.522 0.491 11.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 19.262 -1.162 12.447 1.00 0.00 H new ATOM 207 N TRP A 20 22.090 -1.439 12.738 1.00 0.00 N ATOM 208 CA TRP A 20 23.327 -1.475 13.507 1.00 0.00 C ATOM 209 C TRP A 20 24.233 -0.304 13.134 1.00 0.00 C ATOM 210 O TRP A 20 24.886 0.284 13.994 1.00 0.00 O ATOM 211 CB TRP A 20 24.062 -2.794 13.255 1.00 0.00 C ATOM 212 CG TRP A 20 23.381 -3.899 13.997 1.00 0.00 C ATOM 213 CD1 TRP A 20 22.047 -4.133 14.006 1.00 0.00 C ATOM 214 CD2 TRP A 20 23.976 -4.927 14.839 1.00 0.00 C ATOM 215 NE1 TRP A 20 21.796 -5.238 14.801 1.00 0.00 N ATOM 216 CE2 TRP A 20 22.944 -5.756 15.331 1.00 0.00 C ATOM 217 CE3 TRP A 20 25.294 -5.219 15.222 1.00 0.00 C ATOM 218 CZ2 TRP A 20 23.201 -6.830 16.167 1.00 0.00 C ATOM 219 CZ3 TRP A 20 25.557 -6.307 16.070 1.00 0.00 C ATOM 220 CH2 TRP A 20 24.505 -7.109 16.538 1.00 0.00 C ATOM 0 H TRP A 20 21.943 -2.246 12.131 1.00 0.00 H new ATOM 0 HA TRP A 20 23.074 -1.396 14.564 1.00 0.00 H new ATOM 0 HB2 TRP A 20 24.077 -3.015 12.188 1.00 0.00 H new ATOM 0 HB3 TRP A 20 25.100 -2.711 13.578 1.00 0.00 H new ATOM 0 HD1 TRP A 20 21.303 -3.554 13.480 1.00 0.00 H new ATOM 0 HE1 TRP A 20 20.866 -5.620 14.971 1.00 0.00 H new ATOM 0 HE3 TRP A 20 26.108 -4.606 14.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 22.390 -7.445 16.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 26.573 -6.527 16.363 1.00 0.00 H new ATOM 0 HH2 TRP A 20 24.713 -7.945 17.189 1.00 0.00 H new ATOM 231 N VAL A 21 24.266 0.029 11.846 1.00 0.00 N ATOM 232 CA VAL A 21 25.096 1.127 11.374 1.00 0.00 C ATOM 233 C VAL A 21 26.316 1.303 12.266 1.00 0.00 C ATOM 234 O VAL A 21 26.640 2.414 12.683 1.00 0.00 O ATOM 235 CB VAL A 21 24.284 2.415 11.358 1.00 0.00 C ATOM 236 CG1 VAL A 21 24.210 2.999 12.769 1.00 0.00 C ATOM 237 CG2 VAL A 21 24.945 3.422 10.421 1.00 0.00 C ATOM 0 H VAL A 21 23.731 -0.444 11.118 1.00 0.00 H new ATOM 0 HA VAL A 21 25.435 0.895 10.364 1.00 0.00 H new ATOM 0 HB VAL A 21 23.275 2.200 11.007 1.00 0.00 H new ATOM 0 HG11 VAL A 21 23.628 3.920 12.751 1.00 0.00 H new ATOM 0 HG12 VAL A 21 23.732 2.281 13.435 1.00 0.00 H new ATOM 0 HG13 VAL A 21 25.217 3.213 13.128 1.00 0.00 H new ATOM 0 HG21 VAL A 21 24.364 4.344 10.409 1.00 0.00 H new ATOM 0 HG22 VAL A 21 25.956 3.634 10.770 1.00 0.00 H new ATOM 0 HG23 VAL A 21 24.988 3.008 9.414 1.00 0.00 H new ATOM 247 N GLY A 22 26.999 0.199 12.548 1.00 0.00 N ATOM 248 CA GLY A 22 28.190 0.248 13.386 1.00 0.00 C ATOM 249 C GLY A 22 29.338 0.929 12.651 1.00 0.00 C ATOM 250 O GLY A 22 30.499 0.797 13.038 1.00 0.00 O ATOM 0 H GLY A 22 26.751 -0.732 12.212 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.971 0.788 14.307 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.482 -0.763 13.670 1.00 0.00 H new ATOM 254 N GLY A 23 29.010 1.659 11.586 1.00 0.00 N ATOM 255 CA GLY A 23 30.032 2.353 10.809 1.00 0.00 C ATOM 256 C GLY A 23 29.744 2.246 9.317 1.00 0.00 C ATOM 257 O GLY A 23 30.412 2.878 8.498 1.00 0.00 O ATOM 0 H GLY A 23 28.057 1.784 11.246 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.068 3.402 11.102 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.012 1.927 11.026 1.00 0.00 H new ATOM 261 N GLY A 24 28.744 1.443 8.971 1.00 0.00 N ATOM 262 CA GLY A 24 28.374 1.260 7.574 1.00 0.00 C ATOM 263 C GLY A 24 27.907 2.575 6.958 1.00 0.00 C ATOM 264 O GLY A 24 28.152 2.841 5.782 1.00 0.00 O ATOM 0 H GLY A 24 28.179 0.912 9.634 1.00 0.00 H new ATOM 0 HA2 GLY A 24 29.227 0.875 7.015 1.00 0.00 H new ATOM 0 HA3 GLY A 24 27.581 0.516 7.498 1.00 0.00 H new ATOM 268 N ILE A 25 27.230 3.397 7.757 1.00 0.00 N ATOM 269 CA ILE A 25 26.735 4.677 7.272 1.00 0.00 C ATOM 270 C ILE A 25 27.860 5.494 6.652 1.00 0.00 C ATOM 271 O ILE A 25 27.811 5.842 5.474 1.00 0.00 O ATOM 272 CB ILE A 25 26.116 5.456 8.430 1.00 0.00 C ATOM 273 CG1 ILE A 25 25.909 6.912 8.013 1.00 0.00 C ATOM 274 CG2 ILE A 25 27.041 5.402 9.648 1.00 0.00 C ATOM 275 CD1 ILE A 25 25.298 6.965 6.611 1.00 0.00 C ATOM 0 H ILE A 25 27.015 3.199 8.734 1.00 0.00 H new ATOM 0 HA ILE A 25 25.982 4.490 6.507 1.00 0.00 H new ATOM 0 HB ILE A 25 25.156 5.009 8.688 1.00 0.00 H new ATOM 0 HG12 ILE A 25 25.254 7.415 8.725 1.00 0.00 H new ATOM 0 HG13 ILE A 25 26.861 7.443 8.026 1.00 0.00 H new ATOM 0 HG21 ILE A 25 26.593 5.960 10.470 1.00 0.00 H new ATOM 0 HG22 ILE A 25 27.185 4.365 9.950 1.00 0.00 H new ATOM 0 HG23 ILE A 25 28.005 5.843 9.393 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.152 8.004 6.317 1.00 0.00 H new ATOM 0 HD12 ILE A 25 25.969 6.479 5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 25 24.337 6.450 6.613 1.00 0.00 H new ATOM 287 N PHE A 26 28.871 5.785 7.455 1.00 0.00 N ATOM 288 CA PHE A 26 30.015 6.562 6.981 1.00 0.00 C ATOM 289 C PHE A 26 30.682 5.861 5.804 1.00 0.00 C ATOM 290 O PHE A 26 31.023 6.497 4.809 1.00 0.00 O ATOM 291 CB PHE A 26 31.032 6.753 8.109 1.00 0.00 C ATOM 292 CG PHE A 26 32.199 7.572 7.607 1.00 0.00 C ATOM 293 CD1 PHE A 26 32.069 8.958 7.458 1.00 0.00 C ATOM 294 CD2 PHE A 26 33.410 6.945 7.289 1.00 0.00 C ATOM 295 CE1 PHE A 26 33.150 9.717 6.992 1.00 0.00 C ATOM 296 CE2 PHE A 26 34.490 7.704 6.824 1.00 0.00 C ATOM 297 CZ PHE A 26 34.361 9.090 6.675 1.00 0.00 C ATOM 0 H PHE A 26 28.927 5.499 8.432 1.00 0.00 H new ATOM 0 HA PHE A 26 29.655 7.538 6.656 1.00 0.00 H new ATOM 0 HB2 PHE A 26 30.561 7.253 8.956 1.00 0.00 H new ATOM 0 HB3 PHE A 26 31.381 5.784 8.465 1.00 0.00 H new ATOM 0 HD1 PHE A 26 31.135 9.442 7.702 1.00 0.00 H new ATOM 0 HD2 PHE A 26 33.511 5.876 7.403 1.00 0.00 H new ATOM 0 HE1 PHE A 26 33.049 10.786 6.877 1.00 0.00 H new ATOM 0 HE2 PHE A 26 35.424 7.220 6.580 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.195 9.675 6.316 1.00 0.00 H new ATOM 307 N THR A 27 30.863 4.549 5.921 1.00 0.00 N ATOM 308 CA THR A 27 31.485 3.772 4.854 1.00 0.00 C ATOM 309 C THR A 27 30.665 3.877 3.578 1.00 0.00 C ATOM 310 O THR A 27 30.791 4.841 2.837 1.00 0.00 O ATOM 311 CB THR A 27 31.587 2.306 5.275 1.00 0.00 C ATOM 312 OG1 THR A 27 30.284 1.796 5.518 1.00 0.00 O ATOM 313 CG2 THR A 27 32.429 2.192 6.545 1.00 0.00 C ATOM 0 H THR A 27 30.590 4.004 6.739 1.00 0.00 H new ATOM 0 HA THR A 27 32.483 4.169 4.668 1.00 0.00 H new ATOM 0 HB THR A 27 32.061 1.731 4.480 1.00 0.00 H new ATOM 0 HG1 THR A 27 29.633 2.527 5.472 1.00 0.00 H new ATOM 0 HG21 THR A 27 32.499 1.146 6.842 1.00 0.00 H new ATOM 0 HG22 THR A 27 33.428 2.583 6.355 1.00 0.00 H new ATOM 0 HG23 THR A 27 31.961 2.765 7.345 1.00 0.00 H new ATOM 321 N GLY A 28 29.825 2.878 3.327 1.00 0.00 N ATOM 322 CA GLY A 28 28.996 2.877 2.127 1.00 0.00 C ATOM 323 C GLY A 28 28.875 4.280 1.539 1.00 0.00 C ATOM 324 O GLY A 28 29.186 4.493 0.370 1.00 0.00 O ATOM 0 H GLY A 28 29.701 2.066 3.932 1.00 0.00 H new ATOM 0 HA2 GLY A 28 29.427 2.205 1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.004 2.494 2.367 1.00 0.00 H new ATOM 328 N VAL A 29 28.430 5.234 2.356 1.00 0.00 N ATOM 329 CA VAL A 29 28.286 6.614 1.901 1.00 0.00 C ATOM 330 C VAL A 29 29.642 7.253 1.605 1.00 0.00 C ATOM 331 O VAL A 29 29.837 7.862 0.555 1.00 0.00 O ATOM 332 CB VAL A 29 27.561 7.426 2.969 1.00 0.00 C ATOM 333 CG1 VAL A 29 27.811 8.910 2.734 1.00 0.00 C ATOM 334 CG2 VAL A 29 26.058 7.148 2.887 1.00 0.00 C ATOM 0 H VAL A 29 28.165 5.078 3.329 1.00 0.00 H new ATOM 0 HA VAL A 29 27.709 6.608 0.976 1.00 0.00 H new ATOM 0 HB VAL A 29 27.932 7.144 3.954 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.293 9.491 3.497 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.881 9.112 2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.438 9.190 1.749 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.539 7.728 3.650 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.689 7.432 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 29 25.875 6.086 3.051 1.00 0.00 H new HETATM 344 N DBU A 30 30.570 7.109 2.541 1.00 0.00 N HETATM 345 CA DBU A 30 31.865 7.652 2.395 1.00 0.00 C HETATM 346 CB DBU A 30 32.425 8.739 3.080 1.00 0.00 C HETATM 347 CG DBU A 30 31.723 9.557 4.137 1.00 0.00 C HETATM 348 C DBU A 30 32.660 6.902 1.352 1.00 0.00 C HETATM 349 O DBU A 30 33.324 7.485 0.496 1.00 0.00 O HETATM 0 HG3 DBU A 30 30.831 10.015 3.710 1.00 0.00 H new HETATM 0 HG2 DBU A 30 31.437 8.911 4.967 1.00 0.00 H new HETATM 0 HG1 DBU A 30 32.393 10.337 4.499 1.00 0.00 H new HETATM 0 HB DBU A 30 33.449 9.016 2.830 1.00 0.00 H new ATOM 355 N VAL A 31 32.595 5.579 1.425 1.00 0.00 N ATOM 356 CA VAL A 31 33.311 4.736 0.485 1.00 0.00 C ATOM 357 C VAL A 31 32.787 4.958 -0.932 1.00 0.00 C ATOM 358 O VAL A 31 33.563 5.017 -1.886 1.00 0.00 O ATOM 359 CB VAL A 31 33.140 3.267 0.874 1.00 0.00 C ATOM 360 CG1 VAL A 31 33.238 3.117 2.390 1.00 0.00 C ATOM 361 CG2 VAL A 31 31.777 2.763 0.394 1.00 0.00 C ATOM 0 H VAL A 31 32.054 5.070 2.125 1.00 0.00 H new ATOM 0 HA VAL A 31 34.369 4.998 0.514 1.00 0.00 H new ATOM 0 HB VAL A 31 33.929 2.679 0.405 1.00 0.00 H new ATOM 0 HG11 VAL A 31 33.115 2.068 2.661 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.213 3.467 2.728 1.00 0.00 H new ATOM 0 HG13 VAL A 31 32.455 3.708 2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 31 31.658 1.716 0.672 1.00 0.00 H new ATOM 0 HG22 VAL A 31 30.987 3.354 0.857 1.00 0.00 H new ATOM 0 HG23 VAL A 31 31.714 2.860 -0.690 1.00 0.00 H new ATOM 371 N VAL A 32 31.468 5.080 -1.063 1.00 0.00 N ATOM 372 CA VAL A 32 30.862 5.298 -2.369 1.00 0.00 C ATOM 373 C VAL A 32 31.317 6.625 -2.964 1.00 0.00 C ATOM 374 O VAL A 32 31.700 6.686 -4.125 1.00 0.00 O ATOM 375 CB VAL A 32 29.334 5.289 -2.245 1.00 0.00 C ATOM 376 CG1 VAL A 32 28.719 6.206 -3.302 1.00 0.00 C ATOM 377 CG2 VAL A 32 28.817 3.865 -2.453 1.00 0.00 C ATOM 0 H VAL A 32 30.806 5.032 -0.288 1.00 0.00 H new ATOM 0 HA VAL A 32 31.180 4.492 -3.031 1.00 0.00 H new ATOM 0 HB VAL A 32 29.054 5.644 -1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 32 27.633 6.194 -3.207 1.00 0.00 H new ATOM 0 HG12 VAL A 32 29.084 7.223 -3.159 1.00 0.00 H new ATOM 0 HG13 VAL A 32 29.000 5.856 -4.295 1.00 0.00 H new ATOM 0 HG21 VAL A 32 27.731 3.856 -2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 32 29.104 3.515 -3.445 1.00 0.00 H new ATOM 0 HG23 VAL A 32 29.247 3.208 -1.698 1.00 0.00 H new ATOM 387 N VAL A 33 31.266 7.681 -2.161 1.00 0.00 N ATOM 388 CA VAL A 33 31.666 9.000 -2.631 1.00 0.00 C ATOM 389 C VAL A 33 33.124 8.988 -3.062 1.00 0.00 C ATOM 390 O VAL A 33 33.478 9.549 -4.099 1.00 0.00 O ATOM 391 CB VAL A 33 31.462 10.032 -1.522 1.00 0.00 C ATOM 392 CG1 VAL A 33 29.968 10.203 -1.244 1.00 0.00 C ATOM 393 CG2 VAL A 33 32.159 9.552 -0.249 1.00 0.00 C ATOM 0 H VAL A 33 30.955 7.650 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 33 31.048 9.267 -3.488 1.00 0.00 H new ATOM 0 HB VAL A 33 31.884 10.987 -1.837 1.00 0.00 H new ATOM 0 HG11 VAL A 33 29.827 10.939 -0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 33 29.466 10.543 -2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 33 29.545 9.249 -0.931 1.00 0.00 H new ATOM 0 HG21 VAL A 33 32.015 10.286 0.544 1.00 0.00 H new ATOM 0 HG22 VAL A 33 31.735 8.597 0.060 1.00 0.00 H new ATOM 0 HG23 VAL A 33 33.225 9.430 -0.442 1.00 0.00 H new HETATM 403 N DAL A 34 33.964 8.337 -2.271 1.00 0.00 N HETATM 404 CA DAL A 34 35.376 8.250 -2.598 1.00 0.00 C HETATM 405 CB DAL A 34 36.032 9.631 -2.496 1.00 0.00 C HETATM 406 C DAL A 34 35.542 7.659 -3.995 1.00 0.00 C HETATM 407 O DAL A 34 35.979 8.327 -4.919 1.00 0.00 O HETATM 0 HB3 DAL A 34 35.548 10.316 -3.192 1.00 0.00 H new HETATM 0 HB2 DAL A 34 35.925 10.010 -1.480 1.00 0.00 H new HETATM 0 HA DAL A 34 35.874 7.594 -1.885 1.00 0.00 H new ATOM 412 N LEU A 35 35.176 6.388 -4.134 1.00 0.00 N ATOM 413 CA LEU A 35 35.276 5.707 -5.411 1.00 0.00 C ATOM 414 C LEU A 35 34.400 6.396 -6.457 1.00 0.00 C ATOM 415 O LEU A 35 34.789 6.515 -7.618 1.00 0.00 O ATOM 416 CB LEU A 35 34.835 4.248 -5.251 1.00 0.00 C ATOM 417 CG LEU A 35 35.025 3.511 -6.575 1.00 0.00 C ATOM 418 CD1 LEU A 35 36.489 3.616 -6.998 1.00 0.00 C ATOM 419 CD2 LEU A 35 34.654 2.035 -6.401 1.00 0.00 C ATOM 0 H LEU A 35 34.808 5.813 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 35 36.313 5.742 -5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 35 35.417 3.765 -4.467 1.00 0.00 H new ATOM 0 HB3 LEU A 35 33.790 4.204 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 35 34.385 3.957 -7.336 1.00 0.00 H new ATOM 0 HD11 LEU A 35 36.633 3.092 -7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 35 36.758 4.665 -7.120 1.00 0.00 H new ATOM 0 HD13 LEU A 35 37.122 3.166 -6.233 1.00 0.00 H new ATOM 0 HD21 LEU A 35 34.790 1.512 -7.347 1.00 0.00 H new ATOM 0 HD22 LEU A 35 35.295 1.586 -5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 35 33.612 1.956 -6.090 1.00 0.00 H new ATOM 431 N LYS A 36 33.212 6.842 -6.043 1.00 0.00 N ATOM 432 CA LYS A 36 32.296 7.504 -6.951 1.00 0.00 C ATOM 433 C LYS A 36 32.892 8.812 -7.455 1.00 0.00 C ATOM 434 O LYS A 36 32.676 9.201 -8.601 1.00 0.00 O ATOM 435 CB LYS A 36 30.980 7.785 -6.229 1.00 0.00 C ATOM 436 CG LYS A 36 29.979 8.366 -7.211 1.00 0.00 C ATOM 437 CD LYS A 36 29.564 7.290 -8.221 1.00 0.00 C ATOM 438 CE LYS A 36 28.315 7.744 -8.981 1.00 0.00 C ATOM 439 NZ LYS A 36 27.978 6.739 -10.030 1.00 0.00 N1+ ATOM 0 H LYS A 36 32.870 6.753 -5.086 1.00 0.00 H new ATOM 0 HA LYS A 36 32.116 6.852 -7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 36 30.588 6.866 -5.794 1.00 0.00 H new ATOM 0 HB3 LYS A 36 31.145 8.481 -5.407 1.00 0.00 H new ATOM 0 HG2 LYS A 36 29.103 8.735 -6.677 1.00 0.00 H new ATOM 0 HG3 LYS A 36 30.417 9.218 -7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 36 30.378 7.102 -8.921 1.00 0.00 H new ATOM 0 HD3 LYS A 36 29.365 6.351 -7.704 1.00 0.00 H new ATOM 0 HE2 LYS A 36 27.479 7.860 -8.291 1.00 0.00 H new ATOM 0 HE3 LYS A 36 28.489 8.718 -9.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 27.130 7.047 -10.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.774 6.650 -10.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 27.795 5.818 -9.583 1.00 0.00 H new ATOM 453 N HIS A 37 33.637 9.495 -6.587 1.00 0.00 N ATOM 454 CA HIS A 37 34.249 10.764 -6.961 1.00 0.00 C ATOM 455 C HIS A 37 35.770 10.713 -6.824 1.00 0.00 C ATOM 456 O HIS A 37 36.495 10.905 -7.800 1.00 0.00 O ATOM 457 CB HIS A 37 33.700 11.883 -6.074 1.00 0.00 C ATOM 458 CG HIS A 37 32.218 12.020 -6.290 1.00 0.00 C ATOM 459 ND1 HIS A 37 31.686 12.575 -7.443 1.00 0.00 N ATOM 460 CD2 HIS A 37 31.141 11.683 -5.505 1.00 0.00 C ATOM 461 CE1 HIS A 37 30.346 12.556 -7.323 1.00 0.00 C ATOM 462 NE2 HIS A 37 29.961 12.023 -6.161 1.00 0.00 N ATOM 0 H HIS A 37 33.829 9.194 -5.632 1.00 0.00 H new ATOM 0 HA HIS A 37 34.005 10.959 -8.005 1.00 0.00 H new ATOM 0 HB2 HIS A 37 33.906 11.664 -5.026 1.00 0.00 H new ATOM 0 HB3 HIS A 37 34.200 12.823 -6.307 1.00 0.00 H new ATOM 0 HD2 HIS A 37 31.201 11.225 -4.529 1.00 0.00 H new ATOM 0 HE1 HIS A 37 29.665 12.927 -8.075 1.00 0.00 H new ATOM 0 HE2 HIS A 37 29.007 11.893 -5.826 1.00 0.00 H new ATOM 470 N CYS A 38 36.248 10.455 -5.610 1.00 0.00 N ATOM 471 CA CYS A 38 37.679 10.387 -5.360 1.00 0.00 C ATOM 472 C CYS A 38 38.193 8.961 -5.540 1.00 0.00 C ATOM 473 O CYS A 38 37.670 8.267 -6.395 1.00 0.00 O ATOM 474 CB CYS A 38 37.973 10.865 -3.940 1.00 0.00 C ATOM 475 SG CYS A 38 37.811 9.476 -2.794 1.00 0.00 S ATOM 476 OXT CYS A 38 39.099 8.582 -4.815 1.00 0.00 O ATOM 0 H CYS A 38 35.666 10.291 -4.789 1.00 0.00 H new ATOM 0 HA CYS A 38 38.188 11.031 -6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 38 38.979 11.281 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 38 37.283 11.662 -3.663 1.00 0.00 H new TER 481 CYS A 38