USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 237 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 87:sc= 0.0517 USER MOD Single : A 7 GLN : amide:sc= -0.0115 K(o=-0.011,f=-1.7) USER MOD Single : A 11 ASN : amide:sc= -1.18 K(o=-1.2,f=-5!) USER MOD Single : A 20 GLN : amide:sc= -0.0501 X(o=-0.05,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.252 1.372 1.422 1.00 0.00 N ATOM 2 CA GLY A 1 4.249 1.558 -0.017 1.00 0.00 C ATOM 3 C GLY A 1 4.893 2.865 -0.435 1.00 0.00 C ATOM 4 O GLY A 1 4.619 3.914 0.148 1.00 0.00 O ATOM 0 H1 GLY A 1 3.801 0.464 1.656 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.232 1.371 1.770 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.725 2.147 1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.777 0.729 -0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.222 1.530 -0.382 1.00 0.00 H new ATOM 10 N ALA A 2 5.753 2.803 -1.446 1.00 0.00 N ATOM 11 CA ALA A 2 6.438 3.991 -1.940 1.00 0.00 C ATOM 12 C ALA A 2 5.514 4.833 -2.814 1.00 0.00 C ATOM 13 O ALA A 2 5.384 6.040 -2.612 1.00 0.00 O ATOM 14 CB ALA A 2 7.686 3.596 -2.716 1.00 0.00 C ATOM 0 H ALA A 2 5.992 1.943 -1.939 1.00 0.00 H new ATOM 0 HA ALA A 2 6.733 4.594 -1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.188 4.493 -3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 2 8.360 3.042 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.405 2.970 -3.563 1.00 0.00 H new ATOM 20 N MET A 3 4.876 4.189 -3.785 1.00 0.00 N ATOM 21 CA MET A 3 3.964 4.880 -4.689 1.00 0.00 C ATOM 22 C MET A 3 2.702 5.321 -3.955 1.00 0.00 C ATOM 23 O MET A 3 2.135 6.372 -4.253 1.00 0.00 O ATOM 24 CB MET A 3 3.594 3.974 -5.865 1.00 0.00 C ATOM 25 CG MET A 3 2.744 2.778 -5.467 1.00 0.00 C ATOM 26 SD MET A 3 2.873 1.413 -6.638 1.00 0.00 S ATOM 27 CE MET A 3 1.156 1.200 -7.101 1.00 0.00 C ATOM 0 H MET A 3 4.973 3.190 -3.966 1.00 0.00 H new ATOM 0 HA MET A 3 4.471 5.767 -5.069 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.055 4.560 -6.609 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.508 3.618 -6.340 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.049 2.434 -4.479 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.702 3.088 -5.389 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.072 0.388 -7.823 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.567 0.960 -6.215 1.00 0.00 H new ATOM 0 HE3 MET A 3 0.782 2.122 -7.546 1.00 0.00 H new ATOM 37 N ALA A 4 2.267 4.511 -2.995 1.00 0.00 N ATOM 38 CA ALA A 4 1.073 4.820 -2.218 1.00 0.00 C ATOM 39 C ALA A 4 1.230 6.141 -1.472 1.00 0.00 C ATOM 40 O ALA A 4 0.258 6.867 -1.261 1.00 0.00 O ATOM 41 CB ALA A 4 0.773 3.693 -1.242 1.00 0.00 C ATOM 0 H ALA A 4 2.724 3.636 -2.737 1.00 0.00 H new ATOM 0 HA ALA A 4 0.236 4.920 -2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.121 3.937 -0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.609 2.768 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.616 3.566 -0.563 1.00 0.00 H new ATOM 47 N THR A 5 2.461 6.448 -1.074 1.00 0.00 N ATOM 48 CA THR A 5 2.745 7.680 -0.349 1.00 0.00 C ATOM 49 C THR A 5 2.272 8.899 -1.132 1.00 0.00 C ATOM 50 O THR A 5 1.912 9.922 -0.549 1.00 0.00 O ATOM 51 CB THR A 5 4.250 7.825 -0.055 1.00 0.00 C ATOM 52 OG1 THR A 5 4.794 6.564 0.350 1.00 0.00 O ATOM 53 CG2 THR A 5 4.492 8.860 1.033 1.00 0.00 C ATOM 0 H THR A 5 3.277 5.860 -1.242 1.00 0.00 H new ATOM 0 HA THR A 5 2.202 7.624 0.595 1.00 0.00 H new ATOM 0 HB THR A 5 4.745 8.158 -0.967 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.068 6.057 -0.442 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.562 8.945 1.223 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.103 9.826 0.710 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.984 8.552 1.947 1.00 0.00 H new ATOM 61 N ARG A 6 2.275 8.784 -2.456 1.00 0.00 N ATOM 62 CA ARG A 6 1.847 9.878 -3.320 1.00 0.00 C ATOM 63 C ARG A 6 0.403 10.272 -3.022 1.00 0.00 C ATOM 64 O ARG A 6 0.123 11.414 -2.659 1.00 0.00 O ATOM 65 CB ARG A 6 1.986 9.481 -4.790 1.00 0.00 C ATOM 66 CG ARG A 6 1.997 10.665 -5.743 1.00 0.00 C ATOM 67 CD ARG A 6 0.593 11.197 -5.987 1.00 0.00 C ATOM 68 NE ARG A 6 0.475 11.857 -7.284 1.00 0.00 N ATOM 69 CZ ARG A 6 0.384 11.202 -8.436 1.00 0.00 C ATOM 70 NH1 ARG A 6 0.397 9.876 -8.452 1.00 0.00 N ATOM 71 NH2 ARG A 6 0.280 11.873 -9.576 1.00 0.00 N ATOM 0 H ARG A 6 2.569 7.944 -2.954 1.00 0.00 H new ATOM 0 HA ARG A 6 2.489 10.737 -3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.908 8.914 -4.919 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.163 8.818 -5.058 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.622 11.458 -5.332 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.444 10.366 -6.691 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.121 10.375 -5.933 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.330 11.900 -5.197 1.00 0.00 H new ATOM 0 HE ARG A 6 0.462 12.877 -7.307 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.477 9.356 -7.578 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.327 9.376 -9.338 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.270 12.893 -9.568 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.210 11.369 -10.460 1.00 0.00 H new ATOM 85 N GLN A 7 -0.509 9.318 -3.180 1.00 0.00 N ATOM 86 CA GLN A 7 -1.924 9.565 -2.930 1.00 0.00 C ATOM 87 C GLN A 7 -2.181 9.801 -1.445 1.00 0.00 C ATOM 88 O GLN A 7 -3.096 10.535 -1.073 1.00 0.00 O ATOM 89 CB GLN A 7 -2.765 8.387 -3.424 1.00 0.00 C ATOM 90 CG GLN A 7 -4.223 8.740 -3.668 1.00 0.00 C ATOM 91 CD GLN A 7 -4.440 9.443 -4.994 1.00 0.00 C ATOM 92 OE1 GLN A 7 -3.498 9.956 -5.599 1.00 0.00 O ATOM 93 NE2 GLN A 7 -5.685 9.469 -5.455 1.00 0.00 N ATOM 0 H GLN A 7 -0.293 8.367 -3.480 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.212 10.462 -3.478 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.333 8.005 -4.349 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.713 7.582 -2.691 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.822 7.830 -3.641 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.578 9.379 -2.860 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.436 9.031 -4.921 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.891 9.927 -6.343 1.00 0.00 H new ATOM 102 N ALA A 8 -1.368 9.174 -0.602 1.00 0.00 N ATOM 103 CA ALA A 8 -1.507 9.317 0.842 1.00 0.00 C ATOM 104 C ALA A 8 -1.442 10.783 1.257 1.00 0.00 C ATOM 105 O ALA A 8 -1.992 11.171 2.288 1.00 0.00 O ATOM 106 CB ALA A 8 -0.429 8.516 1.558 1.00 0.00 C ATOM 0 H ALA A 8 -0.606 8.562 -0.894 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.484 8.928 1.128 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.545 8.632 2.636 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.523 7.463 1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.554 8.879 1.258 1.00 0.00 H new ATOM 112 N ARG A 9 -0.767 11.593 0.448 1.00 0.00 N ATOM 113 CA ARG A 9 -0.629 13.016 0.733 1.00 0.00 C ATOM 114 C ARG A 9 -1.868 13.784 0.282 1.00 0.00 C ATOM 115 O ARG A 9 -2.201 14.829 0.841 1.00 0.00 O ATOM 116 CB ARG A 9 0.613 13.579 0.039 1.00 0.00 C ATOM 117 CG ARG A 9 1.921 13.064 0.619 1.00 0.00 C ATOM 118 CD ARG A 9 2.232 13.718 1.956 1.00 0.00 C ATOM 119 NE ARG A 9 3.554 13.346 2.453 1.00 0.00 N ATOM 120 CZ ARG A 9 4.687 13.848 1.975 1.00 0.00 C ATOM 121 NH1 ARG A 9 4.659 14.739 0.994 1.00 0.00 N ATOM 122 NH2 ARG A 9 5.851 13.460 2.479 1.00 0.00 N ATOM 0 H ARG A 9 -0.307 11.288 -0.410 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.521 13.136 1.811 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.572 13.328 -1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.597 14.667 0.110 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.864 11.983 0.746 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.733 13.260 -0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.176 14.802 1.851 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.476 13.429 2.686 1.00 0.00 H new ATOM 0 HE ARG A 9 3.610 12.663 3.209 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.766 15.041 0.604 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.531 15.123 0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.877 12.775 3.235 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.720 13.846 2.111 1.00 0.00 H new ATOM 136 N ARG A 10 -2.546 13.258 -0.733 1.00 0.00 N ATOM 137 CA ARG A 10 -3.747 13.894 -1.261 1.00 0.00 C ATOM 138 C ARG A 10 -4.895 13.804 -0.259 1.00 0.00 C ATOM 139 O ARG A 10 -5.399 14.820 0.216 1.00 0.00 O ATOM 140 CB ARG A 10 -4.157 13.242 -2.582 1.00 0.00 C ATOM 141 CG ARG A 10 -4.966 14.157 -3.488 1.00 0.00 C ATOM 142 CD ARG A 10 -5.306 13.478 -4.805 1.00 0.00 C ATOM 143 NE ARG A 10 -6.573 12.756 -4.738 1.00 0.00 N ATOM 144 CZ ARG A 10 -7.228 12.319 -5.808 1.00 0.00 C ATOM 145 NH1 ARG A 10 -6.738 12.530 -7.021 1.00 0.00 N ATOM 146 NH2 ARG A 10 -8.377 11.670 -5.665 1.00 0.00 N ATOM 0 H ARG A 10 -2.284 12.393 -1.206 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.523 14.946 -1.438 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.261 12.920 -3.112 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.741 12.346 -2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.885 14.452 -2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.402 15.069 -3.683 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.357 14.226 -5.596 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.508 12.785 -5.072 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.978 12.577 -3.819 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.856 13.029 -7.135 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.243 12.193 -7.841 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.758 11.506 -4.733 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.879 11.335 -6.487 1.00 0.00 H new ATOM 160 N ASN A 11 -5.302 12.579 0.057 1.00 0.00 N ATOM 161 CA ASN A 11 -6.391 12.355 1.001 1.00 0.00 C ATOM 162 C ASN A 11 -6.092 13.015 2.343 1.00 0.00 C ATOM 163 O ASN A 11 -7.002 13.440 3.055 1.00 0.00 O ATOM 164 CB ASN A 11 -6.624 10.856 1.198 1.00 0.00 C ATOM 165 CG ASN A 11 -5.326 10.083 1.341 1.00 0.00 C ATOM 166 OD1 ASN A 11 -4.507 10.380 2.210 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.134 9.087 0.485 1.00 0.00 N ATOM 0 H ASN A 11 -4.894 11.726 -0.327 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.294 12.805 0.588 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.236 10.700 2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.186 10.464 0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.279 8.532 0.532 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.841 8.877 -0.219 1.00 0.00 H new ATOM 174 N ARG A 12 -4.809 13.098 2.683 1.00 0.00 N ATOM 175 CA ARG A 12 -4.389 13.706 3.939 1.00 0.00 C ATOM 176 C ARG A 12 -4.461 15.228 3.858 1.00 0.00 C ATOM 177 O ARG A 12 -4.819 15.895 4.829 1.00 0.00 O ATOM 178 CB ARG A 12 -2.965 13.270 4.290 1.00 0.00 C ATOM 179 CG ARG A 12 -2.384 13.999 5.490 1.00 0.00 C ATOM 180 CD ARG A 12 -1.169 14.828 5.103 1.00 0.00 C ATOM 181 NE ARG A 12 -1.069 16.054 5.891 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.797 16.073 7.191 1.00 0.00 C ATOM 183 NH1 ARG A 12 -0.597 14.937 7.846 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.723 17.229 7.838 1.00 0.00 N ATOM 0 H ARG A 12 -4.043 12.751 2.105 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.069 13.369 4.722 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.961 12.198 4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.320 13.436 3.427 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.144 14.647 5.927 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.104 13.276 6.256 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.266 14.234 5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.225 15.081 4.044 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.216 16.945 5.417 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.652 14.047 7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.388 14.954 8.844 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.875 18.104 7.337 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.514 17.242 8.836 1.00 0.00 H new ATOM 198 N ARG A 13 -4.118 15.770 2.694 1.00 0.00 N ATOM 199 CA ARG A 13 -4.142 17.213 2.487 1.00 0.00 C ATOM 200 C ARG A 13 -5.576 17.735 2.463 1.00 0.00 C ATOM 201 O ARG A 13 -5.910 18.691 3.162 1.00 0.00 O ATOM 202 CB ARG A 13 -3.435 17.573 1.179 1.00 0.00 C ATOM 203 CG ARG A 13 -1.933 17.750 1.328 1.00 0.00 C ATOM 204 CD ARG A 13 -1.230 17.704 -0.020 1.00 0.00 C ATOM 205 NE ARG A 13 0.160 18.141 0.072 1.00 0.00 N ATOM 206 CZ ARG A 13 1.033 18.029 -0.923 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.661 17.497 -2.079 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.281 18.450 -0.763 1.00 0.00 N ATOM 0 H ARG A 13 -3.820 15.232 1.880 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.616 17.683 3.318 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.629 16.792 0.444 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.864 18.495 0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.724 18.702 1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.536 16.967 1.974 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.265 16.688 -0.413 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.763 18.338 -0.729 1.00 0.00 H new ATOM 0 HE ARG A 13 0.478 18.555 0.948 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.298 17.172 -2.206 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.333 17.412 -2.841 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.571 18.860 0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.950 18.363 -1.528 1.00 0.00 H new ATOM 222 N ARG A 14 -6.418 17.101 1.654 1.00 0.00 N ATOM 223 CA ARG A 14 -7.814 17.502 1.537 1.00 0.00 C ATOM 224 C ARG A 14 -8.509 17.451 2.895 1.00 0.00 C ATOM 225 O ARG A 14 -9.453 18.200 3.149 1.00 0.00 O ATOM 226 CB ARG A 14 -8.546 16.597 0.544 1.00 0.00 C ATOM 227 CG ARG A 14 -8.704 15.165 1.027 1.00 0.00 C ATOM 228 CD ARG A 14 -9.592 14.357 0.094 1.00 0.00 C ATOM 229 NE ARG A 14 -10.972 14.834 0.102 1.00 0.00 N ATOM 230 CZ ARG A 14 -11.872 14.497 -0.815 1.00 0.00 C ATOM 231 NH1 ARG A 14 -11.538 13.684 -1.808 1.00 0.00 N ATOM 232 NH2 ARG A 14 -13.108 14.973 -0.740 1.00 0.00 N ATOM 0 H ARG A 14 -6.157 16.307 1.069 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.842 18.528 1.171 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.533 17.015 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.003 16.595 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.724 14.693 1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.131 15.163 2.030 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.196 14.411 -0.920 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.569 13.308 0.390 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.261 15.461 0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.589 13.316 -1.869 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.231 13.426 -2.511 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.368 15.599 0.022 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.798 14.713 -1.445 1.00 0.00 H new ATOM 246 N ARG A 15 -8.036 16.564 3.763 1.00 0.00 N ATOM 247 CA ARG A 15 -8.613 16.414 5.094 1.00 0.00 C ATOM 248 C ARG A 15 -8.332 17.646 5.950 1.00 0.00 C ATOM 249 O ARG A 15 -9.191 18.095 6.709 1.00 0.00 O ATOM 250 CB ARG A 15 -8.053 15.166 5.779 1.00 0.00 C ATOM 251 CG ARG A 15 -8.864 13.909 5.510 1.00 0.00 C ATOM 252 CD ARG A 15 -8.133 12.663 5.985 1.00 0.00 C ATOM 253 NE ARG A 15 -9.053 11.568 6.280 1.00 0.00 N ATOM 254 CZ ARG A 15 -8.657 10.346 6.621 1.00 0.00 C ATOM 255 NH1 ARG A 15 -7.364 10.066 6.709 1.00 0.00 N ATOM 256 NH2 ARG A 15 -9.555 9.403 6.874 1.00 0.00 N ATOM 0 H ARG A 15 -7.255 15.938 3.569 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.692 16.306 4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.028 15.006 5.443 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.013 15.339 6.854 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.828 13.981 6.014 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.068 13.828 4.442 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.424 12.345 5.220 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.554 12.900 6.877 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.055 11.751 6.221 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.671 10.789 6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.062 9.128 6.971 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.550 9.615 6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.250 8.465 7.136 1.00 0.00 H new ATOM 270 N TRP A 16 -7.126 18.186 5.822 1.00 0.00 N ATOM 271 CA TRP A 16 -6.731 19.365 6.584 1.00 0.00 C ATOM 272 C TRP A 16 -7.316 20.632 5.968 1.00 0.00 C ATOM 273 O TRP A 16 -7.525 21.629 6.659 1.00 0.00 O ATOM 274 CB TRP A 16 -5.207 19.471 6.647 1.00 0.00 C ATOM 275 CG TRP A 16 -4.607 18.727 7.801 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.793 17.632 7.737 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.776 19.022 9.192 1.00 0.00 C ATOM 278 NE1 TRP A 16 -3.446 17.229 9.004 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.035 18.066 9.914 1.00 0.00 C ATOM 280 CE3 TRP A 16 -5.478 20.003 9.898 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.980 18.063 11.305 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -5.423 19.998 11.278 1.00 0.00 C ATOM 283 CH2 TRP A 16 -4.678 19.034 11.970 1.00 0.00 C ATOM 0 H TRP A 16 -6.404 17.826 5.198 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.122 19.260 7.596 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.785 19.088 5.718 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.926 20.522 6.716 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.470 17.153 6.825 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.847 16.435 9.230 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.053 20.752 9.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.407 17.321 11.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.964 20.750 11.833 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.654 19.058 13.049 1.00 0.00 H new ATOM 294 N ARG A 17 -7.579 20.585 4.666 1.00 0.00 N ATOM 295 CA ARG A 17 -8.139 21.730 3.958 1.00 0.00 C ATOM 296 C ARG A 17 -9.643 21.832 4.194 1.00 0.00 C ATOM 297 O ARG A 17 -10.141 22.865 4.640 1.00 0.00 O ATOM 298 CB ARG A 17 -7.853 21.619 2.460 1.00 0.00 C ATOM 299 CG ARG A 17 -6.993 22.750 1.918 1.00 0.00 C ATOM 300 CD ARG A 17 -7.643 24.105 2.152 1.00 0.00 C ATOM 301 NE ARG A 17 -6.978 25.167 1.403 1.00 0.00 N ATOM 302 CZ ARG A 17 -7.403 26.425 1.376 1.00 0.00 C ATOM 303 NH1 ARG A 17 -8.487 26.776 2.054 1.00 0.00 N ATOM 304 NH2 ARG A 17 -6.744 27.335 0.671 1.00 0.00 N ATOM 0 H ARG A 17 -7.413 19.767 4.080 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.666 22.632 4.345 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.356 20.669 2.263 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.799 21.602 1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.015 22.727 2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.828 22.604 0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.692 24.059 1.861 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.617 24.341 3.216 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.141 24.930 0.871 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.996 26.079 2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.812 27.743 2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.909 27.069 0.148 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.072 28.301 0.651 1.00 0.00 H new ATOM 318 N GLU A 18 -10.359 20.754 3.891 1.00 0.00 N ATOM 319 CA GLU A 18 -11.806 20.725 4.069 1.00 0.00 C ATOM 320 C GLU A 18 -12.182 21.005 5.521 1.00 0.00 C ATOM 321 O GLU A 18 -13.269 21.506 5.806 1.00 0.00 O ATOM 322 CB GLU A 18 -12.367 19.368 3.638 1.00 0.00 C ATOM 323 CG GLU A 18 -12.364 19.157 2.133 1.00 0.00 C ATOM 324 CD GLU A 18 -13.354 18.098 1.690 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.657 17.194 2.496 1.00 0.00 O ATOM 326 OE2 GLU A 18 -13.828 18.175 0.537 1.00 0.00 O ATOM 0 H GLU A 18 -9.961 19.890 3.522 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.239 21.505 3.443 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.783 18.577 4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.388 19.273 4.008 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.599 20.099 1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.363 18.870 1.812 1.00 0.00 H new ATOM 333 N ARG A 19 -11.273 20.678 6.435 1.00 0.00 N ATOM 334 CA ARG A 19 -11.509 20.892 7.857 1.00 0.00 C ATOM 335 C ARG A 19 -11.622 22.381 8.171 1.00 0.00 C ATOM 336 O ARG A 19 -12.540 22.809 8.871 1.00 0.00 O ATOM 337 CB ARG A 19 -10.381 20.270 8.682 1.00 0.00 C ATOM 338 CG ARG A 19 -10.568 20.424 10.183 1.00 0.00 C ATOM 339 CD ARG A 19 -9.942 21.712 10.693 1.00 0.00 C ATOM 340 NE ARG A 19 -9.563 21.616 12.101 1.00 0.00 N ATOM 341 CZ ARG A 19 -8.858 22.545 12.737 1.00 0.00 C ATOM 342 NH1 ARG A 19 -8.458 23.634 12.095 1.00 0.00 N ATOM 343 NH2 ARG A 19 -8.553 22.386 14.019 1.00 0.00 N ATOM 0 H ARG A 19 -10.367 20.264 6.215 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.451 20.410 8.120 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.308 19.210 8.440 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.435 20.729 8.393 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.632 20.416 10.421 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.120 19.573 10.696 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.061 21.948 10.096 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.646 22.534 10.562 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.856 20.791 12.624 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.692 23.760 11.110 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.917 24.346 12.586 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.860 21.550 14.516 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.012 23.100 14.507 1.00 0.00 H new ATOM 357 N GLN A 20 -10.683 23.164 7.649 1.00 0.00 N ATOM 358 CA GLN A 20 -10.677 24.604 7.875 1.00 0.00 C ATOM 359 C GLN A 20 -11.727 25.295 7.011 1.00 0.00 C ATOM 360 O GLN A 20 -12.220 26.369 7.356 1.00 0.00 O ATOM 361 CB GLN A 20 -9.293 25.183 7.577 1.00 0.00 C ATOM 362 CG GLN A 20 -8.951 26.404 8.415 1.00 0.00 C ATOM 363 CD GLN A 20 -7.472 26.499 8.733 1.00 0.00 C ATOM 364 OE1 GLN A 20 -7.086 26.770 9.870 1.00 0.00 O ATOM 365 NE2 GLN A 20 -6.635 26.275 7.727 1.00 0.00 N ATOM 0 H GLN A 20 -9.917 22.825 7.067 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.920 24.783 8.922 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.541 24.413 7.749 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.240 25.450 6.522 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.263 27.303 7.884 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.517 26.371 9.346 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.999 26.053 6.800 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.628 26.324 7.881 1.00 0.00 H new ATOM 374 N ARG A 21 -12.063 24.672 5.886 1.00 0.00 N ATOM 375 CA ARG A 21 -13.053 25.228 4.971 1.00 0.00 C ATOM 376 C ARG A 21 -14.342 25.575 5.710 1.00 0.00 C ATOM 377 O ARG A 21 -15.059 26.499 5.328 1.00 0.00 O ATOM 378 CB ARG A 21 -13.350 24.238 3.844 1.00 0.00 C ATOM 379 CG ARG A 21 -13.797 24.902 2.552 1.00 0.00 C ATOM 380 CD ARG A 21 -12.699 25.773 1.964 1.00 0.00 C ATOM 381 NE ARG A 21 -12.807 25.884 0.511 1.00 0.00 N ATOM 382 CZ ARG A 21 -11.961 26.583 -0.237 1.00 0.00 C ATOM 383 NH1 ARG A 21 -10.950 27.229 0.327 1.00 0.00 N ATOM 384 NH2 ARG A 21 -12.125 26.636 -1.553 1.00 0.00 N ATOM 0 H ARG A 21 -11.664 23.782 5.586 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.642 26.142 4.543 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -12.457 23.645 3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -14.125 23.546 4.174 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.083 24.138 1.829 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.682 25.509 2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.748 26.767 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.726 25.355 2.224 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.574 25.398 0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.820 27.190 1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.302 27.765 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.901 26.140 -1.991 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.475 27.173 -2.127 1.00 0.00 H new ATOM 398 N ALA A 22 -14.630 24.826 6.770 1.00 0.00 N ATOM 399 CA ALA A 22 -15.831 25.055 7.563 1.00 0.00 C ATOM 400 C ALA A 22 -15.787 26.419 8.245 1.00 0.00 C ATOM 401 O ALA A 22 -16.796 27.121 8.315 1.00 0.00 O ATOM 402 CB ALA A 22 -16.000 23.951 8.597 1.00 0.00 C ATOM 0 H ALA A 22 -14.048 24.056 7.099 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.688 25.042 6.890 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.901 24.135 9.182 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.086 22.989 8.092 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.134 23.937 9.259 1.00 0.00 H new ATOM 408 N ALA A 23 -14.613 26.787 8.746 1.00 0.00 N ATOM 409 CA ALA A 23 -14.438 28.067 9.421 1.00 0.00 C ATOM 410 C ALA A 23 -14.147 29.180 8.420 1.00 0.00 C ATOM 411 O ALA A 23 -14.825 30.207 8.405 1.00 0.00 O ATOM 412 CB ALA A 23 -13.320 27.973 10.449 1.00 0.00 C ATOM 0 H ALA A 23 -13.769 26.217 8.697 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.369 28.310 9.934 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.200 28.936 10.945 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.569 27.212 11.189 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.389 27.704 9.950 1.00 0.00 H new ATOM 418 N ALA A 24 -13.134 28.969 7.586 1.00 0.00 N ATOM 419 CA ALA A 24 -12.755 29.955 6.581 1.00 0.00 C ATOM 420 C ALA A 24 -13.936 30.305 5.682 1.00 0.00 C ATOM 421 O ALA A 24 -14.167 31.473 5.371 1.00 0.00 O ATOM 422 CB ALA A 24 -11.590 29.438 5.749 1.00 0.00 C ATOM 0 H ALA A 24 -12.561 28.125 7.586 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.444 30.863 7.097 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.317 30.184 5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.736 29.245 6.399 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.881 28.514 5.249 1.00 0.00 H new ATOM 428 N ALA A 25 -14.679 29.285 5.266 1.00 0.00 N ATOM 429 CA ALA A 25 -15.837 29.485 4.403 1.00 0.00 C ATOM 430 C ALA A 25 -17.136 29.381 5.195 1.00 0.00 C ATOM 431 O ALA A 25 -17.324 28.450 5.979 1.00 0.00 O ATOM 432 CB ALA A 25 -15.828 28.476 3.265 1.00 0.00 C ATOM 0 H ALA A 25 -14.500 28.312 5.513 1.00 0.00 H new ATOM 0 HA ALA A 25 -15.777 30.489 3.983 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -16.698 28.637 2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.920 28.600 2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -15.860 27.466 3.674 1.00 0.00 H new ATOM 438 N ARG A 26 -18.030 30.342 4.986 1.00 0.00 N ATOM 439 CA ARG A 26 -19.311 30.359 5.682 1.00 0.00 C ATOM 440 C ARG A 26 -20.446 29.967 4.741 1.00 0.00 C ATOM 441 O ARG A 26 -21.394 29.292 5.144 1.00 0.00 O ATOM 442 CB ARG A 26 -19.577 31.746 6.271 1.00 0.00 C ATOM 443 CG ARG A 26 -18.819 32.017 7.559 1.00 0.00 C ATOM 444 CD ARG A 26 -19.168 33.380 8.135 1.00 0.00 C ATOM 445 NE ARG A 26 -18.916 34.458 7.182 1.00 0.00 N ATOM 446 CZ ARG A 26 -19.259 35.723 7.397 1.00 0.00 C ATOM 447 NH1 ARG A 26 -19.864 36.068 8.525 1.00 0.00 N ATOM 448 NH2 ARG A 26 -18.995 36.647 6.482 1.00 0.00 N ATOM 449 OXT ARG A 26 -20.433 30.325 3.565 1.00 0.00 O ATOM 0 H ARG A 26 -17.891 31.119 4.340 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.266 29.631 6.492 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -19.306 32.502 5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -20.645 31.853 6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.052 31.242 8.289 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -17.747 31.965 7.369 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -20.218 33.392 8.427 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -18.584 33.552 9.039 1.00 0.00 H new ATOM 0 HE ARG A 26 -18.451 34.227 6.304 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -20.068 35.361 9.231 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -20.126 37.041 8.686 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -18.529 36.386 5.613 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -19.259 37.618 6.647 1.00 0.00 H new TER 463 ARG A 26