USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.08 K(o=-1.1,f=-4.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 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=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.080 -7.741 -3.662 1.00 0.00 N ATOM 2 CA GLY A 1 -0.964 -7.932 -2.227 1.00 0.00 C ATOM 3 C GLY A 1 -0.794 -6.592 -1.507 1.00 0.00 C ATOM 4 O GLY A 1 -1.721 -6.109 -0.859 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.194 -8.664 -4.127 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.907 -7.145 -3.867 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.221 -7.277 -4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.852 -8.441 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.112 -8.576 -2.010 1.00 0.00 H new ATOM 7 N ALA A 2 0.398 -6.030 -1.646 1.00 0.00 N ATOM 8 CA ALA A 2 0.702 -4.756 -1.018 1.00 0.00 C ATOM 9 C ALA A 2 -0.114 -3.652 -1.693 1.00 0.00 C ATOM 10 O ALA A 2 -0.736 -3.880 -2.729 1.00 0.00 O ATOM 11 CB ALA A 2 2.208 -4.496 -1.092 1.00 0.00 C ATOM 0 H ALA A 2 1.164 -6.434 -2.184 1.00 0.00 H new ATOM 0 HA ALA A 2 0.426 -4.773 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.436 -3.540 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.741 -5.293 -0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.522 -4.470 -2.136 1.00 0.00 H new ATOM 17 N TYR A 3 -0.086 -2.479 -1.077 1.00 0.00 N ATOM 18 CA TYR A 3 -0.815 -1.339 -1.606 1.00 0.00 C ATOM 19 C TYR A 3 -0.272 -0.928 -2.976 1.00 0.00 C ATOM 20 O TYR A 3 -1.008 -0.392 -3.804 1.00 0.00 O ATOM 21 CB TYR A 3 -0.585 -0.195 -0.616 1.00 0.00 C ATOM 22 CG TYR A 3 0.612 -0.408 0.313 1.00 0.00 C ATOM 23 CD1 TYR A 3 1.885 -0.104 -0.122 1.00 0.00 C ATOM 24 CD2 TYR A 3 0.417 -0.903 1.587 1.00 0.00 C ATOM 25 CE1 TYR A 3 3.012 -0.304 0.752 1.00 0.00 C ATOM 26 CE2 TYR A 3 1.544 -1.103 2.461 1.00 0.00 C ATOM 27 CZ TYR A 3 2.785 -0.794 2.001 1.00 0.00 C ATOM 28 OH TYR A 3 3.849 -0.982 2.827 1.00 0.00 O ATOM 0 H TYR A 3 0.430 -2.294 -0.217 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.871 -1.582 -1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.439 0.730 -1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.483 -0.065 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.037 0.284 -1.118 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.580 -1.140 1.928 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.014 -0.071 0.424 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.406 -1.490 3.460 1.00 0.00 H new ATOM 0 HH TYR A 3 3.538 -1.335 3.686 1.00 0.00 H new ATOM 38 N THR A 4 1.010 -1.194 -3.173 1.00 0.00 N ATOM 39 CA THR A 4 1.660 -0.858 -4.428 1.00 0.00 C ATOM 40 C THR A 4 2.049 -2.131 -5.184 1.00 0.00 C ATOM 41 O THR A 4 1.675 -2.308 -6.343 1.00 0.00 O ATOM 42 CB THR A 4 2.851 0.051 -4.117 1.00 0.00 C ATOM 43 OG1 THR A 4 2.254 1.249 -3.627 1.00 0.00 O ATOM 44 CG2 THR A 4 3.595 0.494 -5.378 1.00 0.00 C ATOM 0 H THR A 4 1.617 -1.639 -2.484 1.00 0.00 H new ATOM 0 HA THR A 4 0.984 -0.317 -5.090 1.00 0.00 H new ATOM 0 HB THR A 4 3.541 -0.469 -3.453 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.955 1.894 -3.399 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.430 1.137 -5.101 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.971 -0.383 -5.905 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.914 1.044 -6.028 1.00 0.00 H new ATOM 52 N GLY A 5 2.795 -2.984 -4.498 1.00 0.00 N ATOM 53 CA GLY A 5 3.239 -4.234 -5.090 1.00 0.00 C ATOM 54 C GLY A 5 4.764 -4.347 -5.056 1.00 0.00 C ATOM 55 O GLY A 5 5.316 -5.422 -5.282 1.00 0.00 O ATOM 0 H GLY A 5 3.103 -2.834 -3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.797 -5.072 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.889 -4.297 -6.120 1.00 0.00 H new ATOM 59 N LEU A 6 5.402 -3.221 -4.772 1.00 0.00 N ATOM 60 CA LEU A 6 6.853 -3.179 -4.705 1.00 0.00 C ATOM 61 C LEU A 6 7.346 -4.262 -3.744 1.00 0.00 C ATOM 62 O LEU A 6 8.115 -5.140 -4.134 1.00 0.00 O ATOM 63 CB LEU A 6 7.332 -1.772 -4.344 1.00 0.00 C ATOM 64 CG LEU A 6 8.770 -1.664 -3.832 1.00 0.00 C ATOM 65 CD1 LEU A 6 9.771 -2.044 -4.925 1.00 0.00 C ATOM 66 CD2 LEU A 6 9.046 -0.271 -3.262 1.00 0.00 C ATOM 0 H LEU A 6 4.941 -2.331 -4.586 1.00 0.00 H new ATOM 0 HA LEU A 6 7.286 -3.397 -5.681 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.233 -1.138 -5.225 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.665 -1.367 -3.583 1.00 0.00 H new ATOM 0 HG LEU A 6 8.897 -2.377 -3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.785 -1.959 -4.535 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.590 -3.071 -5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.652 -1.374 -5.776 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.075 -0.221 -2.905 1.00 0.00 H new ATOM 0 HD22 LEU A 6 8.895 0.477 -4.040 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.365 -0.075 -2.434 1.00 0.00 H new ATOM 78 N PRO A 7 6.873 -4.162 -2.473 1.00 0.00 N ATOM 79 CA PRO A 7 7.257 -5.123 -1.453 1.00 0.00 C ATOM 80 C PRO A 7 6.534 -6.456 -1.655 1.00 0.00 C ATOM 81 O PRO A 7 7.134 -7.520 -1.510 1.00 0.00 O ATOM 82 CB PRO A 7 6.912 -4.454 -0.133 1.00 0.00 C ATOM 83 CG PRO A 7 5.926 -3.348 -0.471 1.00 0.00 C ATOM 84 CD PRO A 7 5.961 -3.136 -1.975 1.00 0.00 C ATOM 0 HA PRO A 7 8.317 -5.376 -1.491 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.474 -5.168 0.564 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.804 -4.049 0.345 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.921 -3.620 -0.147 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.191 -2.428 0.050 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.969 -3.242 -2.413 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.315 -2.136 -2.226 1.00 0.00 H new ATOM 92 N ASN A 8 5.255 -6.355 -1.986 1.00 0.00 N ATOM 93 CA ASN A 8 4.444 -7.540 -2.209 1.00 0.00 C ATOM 94 C ASN A 8 4.349 -8.340 -0.909 1.00 0.00 C ATOM 95 O ASN A 8 5.287 -9.045 -0.539 1.00 0.00 O ATOM 96 CB ASN A 8 5.069 -8.442 -3.275 1.00 0.00 C ATOM 97 CG ASN A 8 4.067 -9.491 -3.762 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.123 -10.655 -3.400 1.00 0.00 O ATOM 99 ND2 ASN A 8 3.150 -9.016 -4.599 1.00 0.00 N ATOM 0 H ASN A 8 4.760 -5.471 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 8 3.458 -7.216 -2.543 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.405 -7.837 -4.117 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.950 -8.937 -2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.436 -9.637 -4.979 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.160 -8.030 -4.861 1.00 0.00 H new ATOM 106 N LYS A 9 3.208 -8.205 -0.250 1.00 0.00 N ATOM 107 CA LYS A 9 2.978 -8.906 1.001 1.00 0.00 C ATOM 108 C LYS A 9 1.623 -9.614 0.943 1.00 0.00 C ATOM 109 O LYS A 9 1.545 -10.784 0.570 1.00 0.00 O ATOM 110 CB LYS A 9 3.121 -7.949 2.186 1.00 0.00 C ATOM 111 CG LYS A 9 4.595 -7.686 2.504 1.00 0.00 C ATOM 112 CD LYS A 9 4.741 -6.569 3.539 1.00 0.00 C ATOM 113 CE LYS A 9 6.203 -6.399 3.959 1.00 0.00 C ATOM 114 NZ LYS A 9 6.342 -5.271 4.907 1.00 0.00 N ATOM 0 H LYS A 9 2.432 -7.620 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 9 3.735 -9.676 1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.620 -7.007 1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.626 -8.371 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.058 -8.598 2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.125 -7.413 1.591 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.367 -5.633 3.125 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.132 -6.797 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.564 -7.317 4.422 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.822 -6.221 3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.340 -5.169 5.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.017 -4.394 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.767 -5.456 5.754 1.00 0.00 H new ATOM 127 N LYS A 10 0.589 -8.876 1.317 1.00 0.00 N ATOM 128 CA LYS A 10 -0.759 -9.418 1.312 1.00 0.00 C ATOM 129 C LYS A 10 -1.743 -8.333 1.754 1.00 0.00 C ATOM 130 O LYS A 10 -2.585 -7.897 0.971 1.00 0.00 O ATOM 131 CB LYS A 10 -0.828 -10.692 2.158 1.00 0.00 C ATOM 132 CG LYS A 10 -1.216 -11.898 1.301 1.00 0.00 C ATOM 133 CD LYS A 10 -1.244 -13.179 2.138 1.00 0.00 C ATOM 134 CE LYS A 10 -1.654 -14.382 1.287 1.00 0.00 C ATOM 135 NZ LYS A 10 -1.666 -15.616 2.104 1.00 0.00 N ATOM 0 H LYS A 10 0.657 -7.906 1.626 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.045 -9.716 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.138 -10.872 2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.555 -10.562 2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.196 -11.730 0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.506 -12.010 0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.260 -13.355 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.942 -13.061 2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.642 -14.212 0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.962 -14.498 0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.946 -16.423 1.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.716 -15.785 2.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.344 -15.509 2.885 1.00 0.00 H new ATOM 148 N PRO A 11 -1.600 -7.917 3.041 1.00 0.00 N ATOM 149 CA PRO A 11 -2.466 -6.891 3.597 1.00 0.00 C ATOM 150 C PRO A 11 -2.083 -5.507 3.071 1.00 0.00 C ATOM 151 O PRO A 11 -0.924 -5.264 2.739 1.00 0.00 O ATOM 152 CB PRO A 11 -2.310 -7.018 5.103 1.00 0.00 C ATOM 153 CG PRO A 11 -1.020 -7.792 5.325 1.00 0.00 C ATOM 154 CD PRO A 11 -0.614 -8.411 3.998 1.00 0.00 C ATOM 0 HA PRO A 11 -3.509 -7.018 3.306 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.263 -6.037 5.575 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.160 -7.542 5.541 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.236 -7.130 5.693 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.164 -8.566 6.079 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.396 -8.114 3.715 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.623 -9.500 4.050 1.00 0.00 H new ATOM 162 N ASN A 12 -3.079 -4.635 3.011 1.00 0.00 N ATOM 163 CA ASN A 12 -2.861 -3.281 2.531 1.00 0.00 C ATOM 164 C ASN A 12 -4.110 -2.441 2.803 1.00 0.00 C ATOM 165 O ASN A 12 -5.025 -2.398 1.981 1.00 0.00 O ATOM 166 CB ASN A 12 -2.600 -3.267 1.023 1.00 0.00 C ATOM 167 CG ASN A 12 -3.683 -4.043 0.272 1.00 0.00 C ATOM 168 OD1 ASN A 12 -3.936 -5.210 0.525 1.00 0.00 O ATOM 169 ND2 ASN A 12 -4.307 -3.334 -0.664 1.00 0.00 N ATOM 0 H ASN A 12 -4.039 -4.840 3.287 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.994 -2.874 3.051 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.571 -2.238 0.665 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.624 -3.705 0.815 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.046 -3.763 -1.221 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.047 -2.361 -0.825 1.00 0.00 H new ATOM 176 N VAL A 13 -4.109 -1.794 3.959 1.00 0.00 N ATOM 177 CA VAL A 13 -5.231 -0.957 4.349 1.00 0.00 C ATOM 178 C VAL A 13 -5.369 0.199 3.357 1.00 0.00 C ATOM 179 O VAL A 13 -6.455 0.450 2.838 1.00 0.00 O ATOM 180 CB VAL A 13 -5.055 -0.487 5.795 1.00 0.00 C ATOM 181 CG1 VAL A 13 -5.872 0.779 6.063 1.00 0.00 C ATOM 182 CG2 VAL A 13 -5.424 -1.597 6.781 1.00 0.00 C ATOM 0 H VAL A 13 -3.349 -1.832 4.638 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.161 -1.525 4.317 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.003 -0.244 5.943 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.729 1.092 7.097 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.541 1.574 5.395 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.928 0.574 5.888 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.290 -1.237 7.801 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.465 -1.885 6.632 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.781 -2.461 6.614 1.00 0.00 H new ATOM 192 N PRO A 14 -4.223 0.891 3.117 1.00 0.00 N ATOM 193 CA PRO A 14 -4.205 2.015 2.196 1.00 0.00 C ATOM 194 C PRO A 14 -4.260 1.535 0.745 1.00 0.00 C ATOM 195 O PRO A 14 -4.020 0.361 0.465 1.00 0.00 O ATOM 196 CB PRO A 14 -2.928 2.772 2.524 1.00 0.00 C ATOM 197 CG PRO A 14 -2.050 1.796 3.290 1.00 0.00 C ATOM 198 CD PRO A 14 -2.918 0.622 3.714 1.00 0.00 C ATOM 0 HA PRO A 14 -5.075 2.663 2.305 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.432 3.113 1.615 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.142 3.658 3.122 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.224 1.454 2.666 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.611 2.281 4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.507 -0.323 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.986 0.552 4.800 1.00 0.00 H new ATOM 206 N THR A 15 -4.578 2.467 -0.141 1.00 0.00 N ATOM 207 CA THR A 15 -4.668 2.154 -1.557 1.00 0.00 C ATOM 208 C THR A 15 -3.326 2.409 -2.246 1.00 0.00 C ATOM 209 O THR A 15 -3.041 1.829 -3.293 1.00 0.00 O ATOM 210 CB THR A 15 -5.819 2.970 -2.150 1.00 0.00 C ATOM 211 OG1 THR A 15 -6.149 2.281 -3.353 1.00 0.00 O ATOM 212 CG2 THR A 15 -5.373 4.355 -2.623 1.00 0.00 C ATOM 0 H THR A 15 -4.777 3.439 0.094 1.00 0.00 H new ATOM 0 HA THR A 15 -4.884 1.097 -1.715 1.00 0.00 H new ATOM 0 HB THR A 15 -6.608 3.078 -1.406 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.888 2.742 -3.802 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.228 4.892 -3.035 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.966 4.914 -1.780 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.607 4.248 -3.391 1.00 0.00 H new ATOM 220 N ILE A 16 -2.537 3.278 -1.631 1.00 0.00 N ATOM 221 CA ILE A 16 -1.231 3.616 -2.171 1.00 0.00 C ATOM 222 C ILE A 16 -0.377 4.250 -1.071 1.00 0.00 C ATOM 223 O ILE A 16 -0.864 5.075 -0.300 1.00 0.00 O ATOM 224 CB ILE A 16 -1.378 4.492 -3.417 1.00 0.00 C ATOM 225 CG1 ILE A 16 -0.120 4.427 -4.285 1.00 0.00 C ATOM 226 CG2 ILE A 16 -1.738 5.930 -3.037 1.00 0.00 C ATOM 227 CD1 ILE A 16 -0.272 3.383 -5.393 1.00 0.00 C ATOM 0 H ILE A 16 -2.777 3.758 -0.764 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.710 2.717 -2.500 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.202 4.101 -4.014 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.073 5.405 -4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.742 4.181 -3.665 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.837 6.531 -3.941 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.682 5.937 -2.492 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.952 6.347 -2.407 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.636 3.357 -5.995 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.441 2.402 -4.948 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.120 3.645 -6.026 1.00 0.00 H new ATOM 239 N ARG A 17 0.882 3.839 -1.033 1.00 0.00 N ATOM 240 CA ARG A 17 1.808 4.356 -0.041 1.00 0.00 C ATOM 241 C ARG A 17 2.062 5.847 -0.276 1.00 0.00 C ATOM 242 O ARG A 17 2.517 6.552 0.623 1.00 0.00 O ATOM 243 CB ARG A 17 3.141 3.606 -0.087 1.00 0.00 C ATOM 244 CG ARG A 17 4.039 4.151 -1.200 1.00 0.00 C ATOM 245 CD ARG A 17 5.293 3.291 -1.363 1.00 0.00 C ATOM 246 NE ARG A 17 6.360 4.072 -2.029 1.00 0.00 N ATOM 247 CZ ARG A 17 6.426 4.280 -3.361 1.00 0.00 C ATOM 248 NH1 ARG A 17 5.485 3.767 -4.182 1.00 0.00 N ATOM 249 NH2 ARG A 17 7.423 4.994 -3.849 1.00 0.00 N ATOM 0 H ARG A 17 1.282 3.154 -1.674 1.00 0.00 H new ATOM 0 HA ARG A 17 1.356 4.211 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.648 3.700 0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.959 2.544 -0.249 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.486 4.176 -2.139 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.325 5.178 -0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.637 2.947 -0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.061 2.403 -1.950 1.00 0.00 H new ATOM 0 HE ARG A 17 7.091 4.478 -1.445 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.717 3.218 -3.797 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.542 3.929 -5.187 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.129 5.379 -3.222 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.487 5.160 -4.853 1.00 0.00 H new ATOM 262 N THR A 18 1.756 6.282 -1.490 1.00 0.00 N ATOM 263 CA THR A 18 1.945 7.675 -1.855 1.00 0.00 C ATOM 264 C THR A 18 1.035 8.574 -1.016 1.00 0.00 C ATOM 265 O THR A 18 1.310 9.762 -0.851 1.00 0.00 O ATOM 266 CB THR A 18 1.707 7.806 -3.360 1.00 0.00 C ATOM 267 OG1 THR A 18 2.642 6.899 -3.939 1.00 0.00 O ATOM 268 CG2 THR A 18 2.129 9.173 -3.903 1.00 0.00 C ATOM 0 H THR A 18 1.379 5.694 -2.233 1.00 0.00 H new ATOM 0 HA THR A 18 2.962 8.005 -1.642 1.00 0.00 H new ATOM 0 HB THR A 18 0.652 7.640 -3.577 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.555 6.918 -4.915 1.00 0.00 H new ATOM 0 HG21 THR A 18 1.939 9.213 -4.976 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.557 9.955 -3.404 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.192 9.326 -3.717 1.00 0.00 H new ATOM 276 N ALA A 19 -0.031 7.974 -0.507 1.00 0.00 N ATOM 277 CA ALA A 19 -0.984 8.705 0.311 1.00 0.00 C ATOM 278 C ALA A 19 -0.322 9.089 1.636 1.00 0.00 C ATOM 279 O ALA A 19 -0.522 10.194 2.136 1.00 0.00 O ATOM 280 CB ALA A 19 -2.242 7.858 0.511 1.00 0.00 C ATOM 0 H ALA A 19 -0.256 6.989 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.288 9.627 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.956 8.407 1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.690 7.637 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.977 6.925 1.009 1.00 0.00 H new ATOM 286 N LYS A 20 0.452 8.153 2.167 1.00 0.00 N ATOM 287 CA LYS A 20 1.144 8.380 3.425 1.00 0.00 C ATOM 288 C LYS A 20 2.257 9.407 3.211 1.00 0.00 C ATOM 289 O LYS A 20 2.532 10.221 4.091 1.00 0.00 O ATOM 290 CB LYS A 20 1.633 7.055 4.013 1.00 0.00 C ATOM 291 CG LYS A 20 0.485 6.293 4.679 1.00 0.00 C ATOM 292 CD LYS A 20 0.940 4.905 5.135 1.00 0.00 C ATOM 293 CE LYS A 20 -0.111 4.252 6.035 1.00 0.00 C ATOM 294 NZ LYS A 20 0.288 2.868 6.377 1.00 0.00 N ATOM 0 H LYS A 20 0.615 7.237 1.749 1.00 0.00 H new ATOM 0 HA LYS A 20 0.463 8.798 4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.071 6.443 3.225 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.420 7.245 4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.117 6.858 5.535 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.346 6.196 3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.122 4.274 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.885 4.986 5.673 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.233 4.838 6.946 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.077 4.244 5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.436 2.439 6.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.381 2.308 5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.199 2.883 6.878 1.00 0.00 H new ATOM 307 N VAL A 21 2.868 9.335 2.038 1.00 0.00 N ATOM 308 CA VAL A 21 3.946 10.248 1.698 1.00 0.00 C ATOM 309 C VAL A 21 3.405 11.679 1.665 1.00 0.00 C ATOM 310 O VAL A 21 3.859 12.535 2.422 1.00 0.00 O ATOM 311 CB VAL A 21 4.595 9.824 0.379 1.00 0.00 C ATOM 312 CG1 VAL A 21 5.474 10.942 -0.184 1.00 0.00 C ATOM 313 CG2 VAL A 21 5.396 8.532 0.552 1.00 0.00 C ATOM 0 H VAL A 21 2.637 8.658 1.311 1.00 0.00 H new ATOM 0 HA VAL A 21 4.729 10.213 2.456 1.00 0.00 H new ATOM 0 HB VAL A 21 3.798 9.631 -0.339 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.923 10.614 -1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.865 11.828 -0.363 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.261 11.181 0.531 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.847 8.253 -0.400 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.180 8.687 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.733 7.735 0.887 1.00 0.00 H new ATOM 323 N GLN A 22 2.442 11.893 0.780 1.00 0.00 N ATOM 324 CA GLN A 22 1.834 13.205 0.639 1.00 0.00 C ATOM 325 C GLN A 22 0.947 13.512 1.847 1.00 0.00 C ATOM 326 O GLN A 22 0.880 14.655 2.298 1.00 0.00 O ATOM 327 CB GLN A 22 1.039 13.303 -0.664 1.00 0.00 C ATOM 328 CG GLN A 22 -0.345 12.668 -0.511 1.00 0.00 C ATOM 329 CD GLN A 22 -0.973 12.387 -1.878 1.00 0.00 C ATOM 330 OE1 GLN A 22 -1.045 11.259 -2.337 1.00 0.00 O ATOM 331 NE2 GLN A 22 -1.423 13.474 -2.499 1.00 0.00 N ATOM 0 H GLN A 22 2.068 11.180 0.154 1.00 0.00 H new ATOM 0 HA GLN A 22 2.629 13.950 0.598 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.933 14.349 -0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.585 12.805 -1.466 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.263 11.739 0.053 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.993 13.332 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.331 14.389 -2.057 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.860 13.393 -3.417 1.00 0.00 H new TER 340 GLN A 22