USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 175 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 Set 1.1: A 1 GLY N :NH3+ -136:sc= 0.227 (180deg=0) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.219 USER MOD Set 2.1: A 8 ASN : amide:sc= 0.0269 K(o=0.054,f=-1) USER MOD Set 2.2: A 9 LYS NZ :NH3+ 153:sc= 0.0274 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0551 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.329 X(o=-0.33,f=-0.27) USER MOD Single : A 15 THR OG1 : rot -17:sc= 0.106 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.893 7.655 5.499 1.00 0.00 N ATOM 2 CA GLY A 1 7.986 8.503 4.743 1.00 0.00 C ATOM 3 C GLY A 1 8.207 8.339 3.238 1.00 0.00 C ATOM 4 O GLY A 1 8.738 9.236 2.585 1.00 0.00 O ATOM 0 H1 GLY A 1 8.372 7.189 6.269 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.299 6.934 4.870 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.658 8.235 5.900 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.955 8.252 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.137 9.545 5.025 1.00 0.00 H new ATOM 8 N ALA A 2 7.790 7.188 2.733 1.00 0.00 N ATOM 9 CA ALA A 2 7.936 6.896 1.317 1.00 0.00 C ATOM 10 C ALA A 2 6.600 7.134 0.611 1.00 0.00 C ATOM 11 O ALA A 2 6.571 7.564 -0.541 1.00 0.00 O ATOM 12 CB ALA A 2 8.441 5.462 1.141 1.00 0.00 C ATOM 0 H ALA A 2 7.351 6.446 3.279 1.00 0.00 H new ATOM 0 HA ALA A 2 8.672 7.559 0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.551 5.243 0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.406 5.353 1.636 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.726 4.768 1.583 1.00 0.00 H new ATOM 18 N TYR A 3 5.526 6.846 1.331 1.00 0.00 N ATOM 19 CA TYR A 3 4.191 7.024 0.788 1.00 0.00 C ATOM 20 C TYR A 3 4.104 6.487 -0.642 1.00 0.00 C ATOM 21 O TYR A 3 4.324 7.226 -1.601 1.00 0.00 O ATOM 22 CB TYR A 3 3.941 8.533 0.769 1.00 0.00 C ATOM 23 CG TYR A 3 3.516 9.111 2.120 1.00 0.00 C ATOM 24 CD1 TYR A 3 4.433 9.211 3.146 1.00 0.00 C ATOM 25 CD2 TYR A 3 2.216 9.530 2.314 1.00 0.00 C ATOM 26 CE1 TYR A 3 4.034 9.755 4.419 1.00 0.00 C ATOM 27 CE2 TYR A 3 1.816 10.074 3.586 1.00 0.00 C ATOM 28 CZ TYR A 3 2.745 10.159 4.576 1.00 0.00 C ATOM 29 OH TYR A 3 2.367 10.673 5.777 1.00 0.00 O ATOM 0 H TYR A 3 5.554 6.490 2.287 1.00 0.00 H new ATOM 0 HA TYR A 3 3.458 6.486 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.849 9.037 0.439 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.169 8.754 0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.450 8.881 2.995 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.498 9.450 1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.742 9.840 5.230 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.802 10.407 3.750 1.00 0.00 H new ATOM 0 HH TYR A 3 1.419 10.920 5.743 1.00 0.00 H new ATOM 39 N THR A 4 3.783 5.205 -0.741 1.00 0.00 N ATOM 40 CA THR A 4 3.666 4.560 -2.037 1.00 0.00 C ATOM 41 C THR A 4 2.413 3.683 -2.085 1.00 0.00 C ATOM 42 O THR A 4 2.493 2.471 -1.895 1.00 0.00 O ATOM 43 CB THR A 4 4.960 3.787 -2.301 1.00 0.00 C ATOM 44 OG1 THR A 4 5.970 4.792 -2.307 1.00 0.00 O ATOM 45 CG2 THR A 4 5.012 3.195 -3.711 1.00 0.00 C ATOM 0 H THR A 4 3.600 4.596 0.056 1.00 0.00 H new ATOM 0 HA THR A 4 3.542 5.294 -2.833 1.00 0.00 H new ATOM 0 HB THR A 4 5.060 2.986 -1.569 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.843 4.378 -2.470 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.951 2.657 -3.845 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.177 2.508 -3.848 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.945 3.998 -4.445 1.00 0.00 H new ATOM 53 N GLY A 5 1.286 4.331 -2.339 1.00 0.00 N ATOM 54 CA GLY A 5 0.018 3.626 -2.414 1.00 0.00 C ATOM 55 C GLY A 5 -0.958 4.137 -1.353 1.00 0.00 C ATOM 56 O GLY A 5 -0.988 3.626 -0.234 1.00 0.00 O ATOM 0 H GLY A 5 1.225 5.337 -2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.416 3.756 -3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.183 2.557 -2.276 1.00 0.00 H new ATOM 60 N LEU A 6 -1.731 5.141 -1.741 1.00 0.00 N ATOM 61 CA LEU A 6 -2.706 5.728 -0.836 1.00 0.00 C ATOM 62 C LEU A 6 -3.998 6.017 -1.603 1.00 0.00 C ATOM 63 O LEU A 6 -4.437 7.163 -1.677 1.00 0.00 O ATOM 64 CB LEU A 6 -2.118 6.955 -0.138 1.00 0.00 C ATOM 65 CG LEU A 6 -2.642 7.241 1.272 1.00 0.00 C ATOM 66 CD1 LEU A 6 -1.783 8.296 1.972 1.00 0.00 C ATOM 67 CD2 LEU A 6 -4.120 7.636 1.237 1.00 0.00 C ATOM 0 H LEU A 6 -1.702 5.563 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.957 5.027 -0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.036 6.834 -0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.311 7.829 -0.760 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.567 6.325 1.858 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.176 8.481 2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.756 7.938 2.047 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.804 9.222 1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.468 7.834 2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.243 8.533 0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.704 6.823 0.805 1.00 0.00 H new ATOM 79 N PRO A 7 -4.586 4.928 -2.169 1.00 0.00 N ATOM 80 CA PRO A 7 -5.819 5.053 -2.927 1.00 0.00 C ATOM 81 C PRO A 7 -7.017 5.260 -1.997 1.00 0.00 C ATOM 82 O PRO A 7 -8.063 5.744 -2.426 1.00 0.00 O ATOM 83 CB PRO A 7 -5.913 3.773 -3.740 1.00 0.00 C ATOM 84 CG PRO A 7 -4.980 2.781 -3.064 1.00 0.00 C ATOM 85 CD PRO A 7 -4.095 3.555 -2.101 1.00 0.00 C ATOM 0 HA PRO A 7 -5.824 5.925 -3.580 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.936 3.397 -3.759 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.617 3.945 -4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.552 2.022 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.374 2.261 -3.806 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.169 3.158 -1.089 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.046 3.495 -2.391 1.00 0.00 H new ATOM 93 N ASN A 8 -6.822 4.883 -0.742 1.00 0.00 N ATOM 94 CA ASN A 8 -7.873 5.021 0.252 1.00 0.00 C ATOM 95 C ASN A 8 -7.287 4.778 1.644 1.00 0.00 C ATOM 96 O ASN A 8 -7.521 5.559 2.565 1.00 0.00 O ATOM 97 CB ASN A 8 -8.986 3.996 0.023 1.00 0.00 C ATOM 98 CG ASN A 8 -10.064 4.106 1.104 1.00 0.00 C ATOM 99 OD1 ASN A 8 -10.164 3.287 2.002 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.862 5.161 0.966 1.00 0.00 N ATOM 0 H ASN A 8 -5.952 4.482 -0.391 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.286 6.026 0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.433 4.153 -0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.565 2.990 0.025 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.614 5.323 1.636 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.722 5.808 0.190 1.00 0.00 H new ATOM 107 N LYS A 9 -6.536 3.692 1.754 1.00 0.00 N ATOM 108 CA LYS A 9 -5.915 3.337 3.018 1.00 0.00 C ATOM 109 C LYS A 9 -4.899 2.216 2.785 1.00 0.00 C ATOM 110 O LYS A 9 -5.111 1.347 1.941 1.00 0.00 O ATOM 111 CB LYS A 9 -6.980 2.994 4.062 1.00 0.00 C ATOM 112 CG LYS A 9 -7.053 1.483 4.296 1.00 0.00 C ATOM 113 CD LYS A 9 -7.837 0.792 3.179 1.00 0.00 C ATOM 114 CE LYS A 9 -9.307 0.621 3.566 1.00 0.00 C ATOM 115 NZ LYS A 9 -10.100 0.169 2.401 1.00 0.00 N ATOM 0 H LYS A 9 -6.344 3.046 0.988 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.366 4.187 3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.751 3.500 5.000 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.951 3.361 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.045 1.070 4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.528 1.283 5.256 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.764 1.378 2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.396 -0.183 2.970 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.394 -0.103 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.703 1.565 3.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.929 -0.365 2.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.416 0.995 1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.513 -0.441 1.797 1.00 0.00 H new ATOM 128 N LYS A 10 -3.819 2.272 3.550 1.00 0.00 N ATOM 129 CA LYS A 10 -2.770 1.273 3.438 1.00 0.00 C ATOM 130 C LYS A 10 -3.344 0.007 2.799 1.00 0.00 C ATOM 131 O LYS A 10 -3.958 -0.814 3.480 1.00 0.00 O ATOM 132 CB LYS A 10 -2.113 1.031 4.798 1.00 0.00 C ATOM 133 CG LYS A 10 -3.137 0.540 5.823 1.00 0.00 C ATOM 134 CD LYS A 10 -2.797 1.048 7.225 1.00 0.00 C ATOM 135 CE LYS A 10 -3.715 0.418 8.275 1.00 0.00 C ATOM 136 NZ LYS A 10 -3.435 0.983 9.613 1.00 0.00 N ATOM 0 H LYS A 10 -3.648 2.994 4.250 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.974 1.629 2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.315 0.295 4.695 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.652 1.953 5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.133 0.882 5.540 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.162 -0.550 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.758 0.814 7.458 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.894 2.133 7.256 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.757 0.596 8.009 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.570 -0.662 8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.066 0.545 10.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.446 0.792 9.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.596 2.010 9.597 1.00 0.00 H new ATOM 149 N PRO A 11 -3.119 -0.116 1.463 1.00 0.00 N ATOM 150 CA PRO A 11 -3.607 -1.268 0.724 1.00 0.00 C ATOM 151 C PRO A 11 -2.757 -2.506 1.016 1.00 0.00 C ATOM 152 O PRO A 11 -3.205 -3.422 1.704 1.00 0.00 O ATOM 153 CB PRO A 11 -3.562 -0.847 -0.736 1.00 0.00 C ATOM 154 CG PRO A 11 -2.620 0.345 -0.797 1.00 0.00 C ATOM 155 CD PRO A 11 -2.396 0.836 0.624 1.00 0.00 C ATOM 0 HA PRO A 11 -4.619 -1.554 1.011 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.204 -1.661 -1.366 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.555 -0.579 -1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.673 0.060 -1.256 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.047 1.138 -1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.335 0.857 0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.775 1.849 0.757 1.00 0.00 H new ATOM 163 N ASN A 12 -1.547 -2.494 0.478 1.00 0.00 N ATOM 164 CA ASN A 12 -0.630 -3.605 0.671 1.00 0.00 C ATOM 165 C ASN A 12 0.485 -3.180 1.628 1.00 0.00 C ATOM 166 O ASN A 12 1.079 -4.017 2.306 1.00 0.00 O ATOM 167 CB ASN A 12 0.015 -4.023 -0.651 1.00 0.00 C ATOM 168 CG ASN A 12 0.944 -2.927 -1.179 1.00 0.00 C ATOM 169 OD1 ASN A 12 0.524 -1.977 -1.818 1.00 0.00 O ATOM 170 ND2 ASN A 12 2.225 -3.112 -0.877 1.00 0.00 N ATOM 0 H ASN A 12 -1.180 -1.732 -0.092 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.197 -4.443 1.076 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.579 -4.945 -0.509 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.760 -4.233 -1.388 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.924 -2.436 -1.184 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.509 -3.930 -0.338 1.00 0.00 H new ATOM 177 N VAL A 13 0.735 -1.879 1.652 1.00 0.00 N ATOM 178 CA VAL A 13 1.768 -1.332 2.516 1.00 0.00 C ATOM 179 C VAL A 13 1.387 -1.574 3.977 1.00 0.00 C ATOM 180 O VAL A 13 0.221 -1.814 4.287 1.00 0.00 O ATOM 181 CB VAL A 13 1.992 0.147 2.193 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.050 0.375 0.681 1.00 0.00 C ATOM 183 CG2 VAL A 13 0.912 1.017 2.837 1.00 0.00 C ATOM 0 H VAL A 13 0.241 -1.188 1.088 1.00 0.00 H new ATOM 0 HA VAL A 13 2.718 -1.836 2.341 1.00 0.00 H new ATOM 0 HB VAL A 13 2.954 0.440 2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.210 1.434 0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.871 -0.203 0.257 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.111 0.057 0.229 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.094 2.063 2.592 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.067 0.721 2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.938 0.888 3.919 1.00 0.00 H new ATOM 193 N PRO A 14 2.419 -1.501 4.861 1.00 0.00 N ATOM 194 CA PRO A 14 2.204 -1.710 6.282 1.00 0.00 C ATOM 195 C PRO A 14 1.528 -0.492 6.918 1.00 0.00 C ATOM 196 O PRO A 14 0.463 -0.615 7.520 1.00 0.00 O ATOM 197 CB PRO A 14 3.585 -1.988 6.853 1.00 0.00 C ATOM 198 CG PRO A 14 4.574 -1.468 5.822 1.00 0.00 C ATOM 199 CD PRO A 14 3.813 -1.219 4.530 1.00 0.00 C ATOM 0 HA PRO A 14 1.529 -2.540 6.488 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.720 -1.486 7.811 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.728 -3.054 7.028 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.042 -0.548 6.172 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.373 -2.191 5.661 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.939 -0.192 4.188 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.169 -1.867 3.729 1.00 0.00 H new ATOM 207 N THR A 15 2.175 0.652 6.762 1.00 0.00 N ATOM 208 CA THR A 15 1.650 1.890 7.314 1.00 0.00 C ATOM 209 C THR A 15 2.033 3.075 6.425 1.00 0.00 C ATOM 210 O THR A 15 3.038 3.740 6.671 1.00 0.00 O ATOM 211 CB THR A 15 2.157 2.020 8.752 1.00 0.00 C ATOM 212 OG1 THR A 15 1.606 0.888 9.418 1.00 0.00 O ATOM 213 CG2 THR A 15 1.548 3.217 9.482 1.00 0.00 C ATOM 0 H THR A 15 3.058 0.749 6.261 1.00 0.00 H new ATOM 0 HA THR A 15 0.560 1.881 7.338 1.00 0.00 H new ATOM 0 HB THR A 15 3.243 2.114 8.747 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.875 0.516 8.881 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.941 3.263 10.497 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.804 4.135 8.952 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.464 3.108 9.517 1.00 0.00 H new ATOM 221 N ILE A 16 1.211 3.302 5.411 1.00 0.00 N ATOM 222 CA ILE A 16 1.451 4.395 4.484 1.00 0.00 C ATOM 223 C ILE A 16 2.919 4.379 4.051 1.00 0.00 C ATOM 224 O ILE A 16 3.511 5.429 3.810 1.00 0.00 O ATOM 225 CB ILE A 16 1.006 5.725 5.098 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.428 5.634 5.623 1.00 0.00 C ATOM 227 CG2 ILE A 16 1.180 6.873 4.102 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.407 5.315 4.491 1.00 0.00 C ATOM 0 H ILE A 16 0.378 2.748 5.211 1.00 0.00 H new ATOM 0 HA ILE A 16 0.851 4.269 3.583 1.00 0.00 H new ATOM 0 HB ILE A 16 1.648 5.939 5.952 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.490 4.862 6.390 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.707 6.576 6.095 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.857 7.806 4.563 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.229 6.953 3.818 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.578 6.679 3.214 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.419 5.256 4.891 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.360 6.101 3.737 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.140 4.361 4.037 1.00 0.00 H new ATOM 240 N ARG A 17 3.462 3.174 3.964 1.00 0.00 N ATOM 241 CA ARG A 17 4.849 3.006 3.563 1.00 0.00 C ATOM 242 C ARG A 17 5.751 3.942 4.371 1.00 0.00 C ATOM 243 O ARG A 17 6.373 4.845 3.813 1.00 0.00 O ATOM 244 CB ARG A 17 5.032 3.295 2.072 1.00 0.00 C ATOM 245 CG ARG A 17 5.388 2.020 1.307 1.00 0.00 C ATOM 246 CD ARG A 17 6.818 2.088 0.763 1.00 0.00 C ATOM 247 NE ARG A 17 7.109 0.887 -0.050 1.00 0.00 N ATOM 248 CZ ARG A 17 8.214 0.737 -0.810 1.00 0.00 C ATOM 249 NH1 ARG A 17 9.144 1.714 -0.867 1.00 0.00 N ATOM 250 NH2 ARG A 17 8.372 -0.380 -1.496 1.00 0.00 N ATOM 0 H ARG A 17 2.967 2.305 4.164 1.00 0.00 H new ATOM 0 HA ARG A 17 5.126 1.970 3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.116 3.723 1.666 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.819 4.037 1.936 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.286 1.157 1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.688 1.878 0.484 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.943 2.986 0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.527 2.159 1.588 1.00 0.00 H new ATOM 0 HE ARG A 17 6.432 0.124 -0.035 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.014 2.573 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.976 1.593 -1.444 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.665 -1.113 -1.447 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.201 -0.510 -2.075 1.00 0.00 H new ATOM 263 N THR A 18 5.795 3.693 5.672 1.00 0.00 N ATOM 264 CA THR A 18 6.611 4.502 6.562 1.00 0.00 C ATOM 265 C THR A 18 7.221 3.633 7.663 1.00 0.00 C ATOM 266 O THR A 18 8.367 3.841 8.060 1.00 0.00 O ATOM 267 CB THR A 18 5.740 5.639 7.098 1.00 0.00 C ATOM 268 OG1 THR A 18 6.676 6.652 7.458 1.00 0.00 O ATOM 269 CG2 THR A 18 5.053 5.280 8.417 1.00 0.00 C ATOM 0 H THR A 18 5.279 2.943 6.131 1.00 0.00 H new ATOM 0 HA THR A 18 7.456 4.942 6.033 1.00 0.00 H new ATOM 0 HB THR A 18 4.985 5.899 6.356 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.196 7.429 7.815 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.448 6.122 8.753 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.414 4.410 8.269 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.807 5.052 9.170 1.00 0.00 H new ATOM 277 N ALA A 19 6.428 2.678 8.127 1.00 0.00 N ATOM 278 CA ALA A 19 6.876 1.776 9.175 1.00 0.00 C ATOM 279 C ALA A 19 8.054 0.948 8.660 1.00 0.00 C ATOM 280 O ALA A 19 9.130 0.954 9.257 1.00 0.00 O ATOM 281 CB ALA A 19 5.705 0.904 9.632 1.00 0.00 C ATOM 0 H ALA A 19 5.478 2.509 7.796 1.00 0.00 H new ATOM 0 HA ALA A 19 7.223 2.337 10.043 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.040 0.227 10.418 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.907 1.539 10.016 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.333 0.324 8.788 1.00 0.00 H new ATOM 287 N LYS A 20 7.812 0.255 7.557 1.00 0.00 N ATOM 288 CA LYS A 20 8.840 -0.578 6.956 1.00 0.00 C ATOM 289 C LYS A 20 8.940 -0.257 5.463 1.00 0.00 C ATOM 290 O LYS A 20 9.579 0.720 5.075 1.00 0.00 O ATOM 291 CB LYS A 20 8.575 -2.055 7.251 1.00 0.00 C ATOM 292 CG LYS A 20 8.921 -2.394 8.702 1.00 0.00 C ATOM 293 CD LYS A 20 8.474 -3.814 9.055 1.00 0.00 C ATOM 294 CE LYS A 20 8.938 -4.202 10.460 1.00 0.00 C ATOM 295 NZ LYS A 20 8.443 -5.551 10.816 1.00 0.00 N ATOM 0 H LYS A 20 6.919 0.253 7.064 1.00 0.00 H new ATOM 0 HA LYS A 20 9.813 -0.360 7.396 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.527 -2.286 7.060 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.166 -2.676 6.578 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.996 -2.299 8.855 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.439 -1.681 9.371 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.388 -3.882 8.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.878 -4.518 8.327 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.027 -4.184 10.508 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.575 -3.472 11.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.767 -5.798 11.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.403 -5.557 10.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.810 -6.246 10.135 1.00 0.00 H new ATOM 308 N VAL A 21 8.299 -1.100 4.665 1.00 0.00 N ATOM 309 CA VAL A 21 8.307 -0.918 3.224 1.00 0.00 C ATOM 310 C VAL A 21 7.129 -1.679 2.612 1.00 0.00 C ATOM 311 O VAL A 21 6.278 -1.085 1.951 1.00 0.00 O ATOM 312 CB VAL A 21 9.659 -1.348 2.650 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.471 -0.135 2.192 1.00 0.00 C ATOM 314 CG2 VAL A 21 10.444 -2.184 3.664 1.00 0.00 C ATOM 0 H VAL A 21 7.771 -1.910 4.990 1.00 0.00 H new ATOM 0 HA VAL A 21 8.181 0.135 2.971 1.00 0.00 H new ATOM 0 HB VAL A 21 9.470 -1.972 1.777 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.427 -0.468 1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.919 0.402 1.421 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.646 0.527 3.040 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.401 -2.477 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.618 -1.595 4.564 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.873 -3.077 3.919 1.00 0.00 H new ATOM 324 N GLN A 22 7.117 -2.982 2.853 1.00 0.00 N ATOM 325 CA GLN A 22 6.057 -3.829 2.334 1.00 0.00 C ATOM 326 C GLN A 22 5.371 -4.580 3.476 1.00 0.00 C ATOM 327 O GLN A 22 4.151 -4.741 3.473 1.00 0.00 O ATOM 328 CB GLN A 22 6.598 -4.802 1.285 1.00 0.00 C ATOM 329 CG GLN A 22 5.457 -5.479 0.524 1.00 0.00 C ATOM 330 CD GLN A 22 5.998 -6.440 -0.537 1.00 0.00 C ATOM 331 OE1 GLN A 22 5.994 -7.649 -0.375 1.00 0.00 O ATOM 332 NE2 GLN A 22 6.463 -5.837 -1.626 1.00 0.00 N ATOM 0 H GLN A 22 7.825 -3.472 3.401 1.00 0.00 H new ATOM 0 HA GLN A 22 5.317 -3.195 1.846 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.240 -4.267 0.585 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.216 -5.558 1.770 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.822 -6.024 1.223 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.833 -4.722 0.049 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.436 -4.820 -1.697 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.847 -6.391 -2.391 1.00 0.00 H new TER 341 GLN A 22