USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 7 LYS NZ :NH3+ -157:sc= -1.71 (180deg=-3.15!) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= -0.255 (180deg=-1.29!) USER MOD Single : A 16 HIS : no HD1:sc= -0.313 X(o=-0.31,f=-0.31) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.898 -3.050 2.573 1.00 0.00 N ATOM 2 CA GLY A 1 -15.999 -2.228 1.332 1.00 0.00 C ATOM 3 C GLY A 1 -14.881 -1.191 1.317 1.00 0.00 C ATOM 4 O GLY A 1 -13.708 -1.531 1.165 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.660 -3.757 2.584 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.977 -3.533 2.596 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.986 -2.433 3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.928 -2.868 0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.969 -1.733 1.289 1.00 0.00 H new ATOM 10 N VAL A 2 -15.251 0.076 1.478 1.00 0.00 N ATOM 11 CA VAL A 2 -14.268 1.152 1.481 1.00 0.00 C ATOM 12 C VAL A 2 -13.096 0.805 2.394 1.00 0.00 C ATOM 13 O VAL A 2 -11.980 1.285 2.200 1.00 0.00 O ATOM 14 CB VAL A 2 -14.916 2.454 1.955 1.00 0.00 C ATOM 15 CG1 VAL A 2 -13.969 3.624 1.685 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.227 2.676 1.195 1.00 0.00 C ATOM 0 H VAL A 2 -16.216 0.380 1.607 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.898 1.281 0.464 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.119 2.390 3.024 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.431 4.552 2.023 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.034 3.467 2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.766 3.688 0.616 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.690 3.604 1.532 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.022 2.740 0.126 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.903 1.843 1.385 1.00 0.00 H new ATOM 26 N VAL A 3 -13.360 -0.034 3.391 1.00 0.00 N ATOM 27 CA VAL A 3 -12.322 -0.438 4.331 1.00 0.00 C ATOM 28 C VAL A 3 -11.222 -1.220 3.618 1.00 0.00 C ATOM 29 O VAL A 3 -10.043 -0.879 3.716 1.00 0.00 O ATOM 30 CB VAL A 3 -12.930 -1.303 5.436 1.00 0.00 C ATOM 31 CG1 VAL A 3 -11.954 -1.398 6.609 1.00 0.00 C ATOM 32 CG2 VAL A 3 -14.239 -0.670 5.914 1.00 0.00 C ATOM 0 H VAL A 3 -14.277 -0.444 3.568 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.886 0.460 4.768 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.127 -2.302 5.047 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.389 -2.015 7.395 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.021 -1.847 6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.756 -0.400 6.999 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.674 -1.285 6.702 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -14.040 0.329 6.302 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.937 -0.603 5.079 1.00 0.00 H new ATOM 42 N ASP A 4 -11.614 -2.269 2.902 1.00 0.00 N ATOM 43 CA ASP A 4 -10.647 -3.089 2.179 1.00 0.00 C ATOM 44 C ASP A 4 -9.802 -2.225 1.251 1.00 0.00 C ATOM 45 O ASP A 4 -8.614 -2.483 1.060 1.00 0.00 O ATOM 46 CB ASP A 4 -11.373 -4.164 1.365 1.00 0.00 C ATOM 47 CG ASP A 4 -12.147 -3.521 0.219 1.00 0.00 C ATOM 48 OD1 ASP A 4 -13.359 -3.655 0.201 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.515 -2.906 -0.624 1.00 0.00 O ATOM 0 H ASP A 4 -12.584 -2.570 2.807 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.992 -3.570 2.905 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.653 -4.881 0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.055 -4.719 2.008 1.00 0.00 H new ATOM 54 N ILE A 5 -10.419 -1.198 0.680 1.00 0.00 N ATOM 55 CA ILE A 5 -9.707 -0.302 -0.222 1.00 0.00 C ATOM 56 C ILE A 5 -8.529 0.344 0.498 1.00 0.00 C ATOM 57 O ILE A 5 -7.525 0.693 -0.124 1.00 0.00 O ATOM 58 CB ILE A 5 -10.654 0.781 -0.744 1.00 0.00 C ATOM 59 CG1 ILE A 5 -11.934 0.122 -1.268 1.00 0.00 C ATOM 60 CG2 ILE A 5 -9.974 1.551 -1.879 1.00 0.00 C ATOM 61 CD1 ILE A 5 -12.813 1.172 -1.953 1.00 0.00 C ATOM 0 H ILE A 5 -11.402 -0.966 0.824 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.331 -0.882 -1.065 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.901 1.471 0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.684 -0.672 -1.972 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.479 -0.341 -0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.649 2.322 -2.251 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.061 2.016 -1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.728 0.864 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.722 0.699 -2.324 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.075 1.950 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.268 1.615 -2.787 1.00 0.00 H new ATOM 73 N LEU A 6 -8.657 0.500 1.813 1.00 0.00 N ATOM 74 CA LEU A 6 -7.593 1.103 2.604 1.00 0.00 C ATOM 75 C LEU A 6 -6.463 0.098 2.814 1.00 0.00 C ATOM 76 O LEU A 6 -5.287 0.457 2.758 1.00 0.00 O ATOM 77 CB LEU A 6 -8.162 1.607 3.946 1.00 0.00 C ATOM 78 CG LEU A 6 -7.588 0.825 5.139 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.101 1.170 5.336 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.372 1.201 6.401 1.00 0.00 C ATOM 0 H LEU A 6 -9.479 0.220 2.347 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.180 1.959 2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.934 2.667 4.062 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.248 1.513 3.939 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.677 -0.244 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.707 0.610 6.184 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.544 0.907 4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.998 2.238 5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.973 0.652 7.254 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.278 2.272 6.582 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.423 0.947 6.265 1.00 0.00 H new ATOM 92 N LYS A 7 -6.824 -1.161 3.039 1.00 0.00 N ATOM 93 CA LYS A 7 -5.834 -2.195 3.235 1.00 0.00 C ATOM 94 C LYS A 7 -4.887 -2.223 2.048 1.00 0.00 C ATOM 95 O LYS A 7 -3.846 -2.881 2.077 1.00 0.00 O ATOM 96 CB LYS A 7 -6.538 -3.540 3.370 1.00 0.00 C ATOM 97 CG LYS A 7 -7.598 -3.459 4.472 1.00 0.00 C ATOM 98 CD LYS A 7 -6.926 -3.175 5.819 1.00 0.00 C ATOM 99 CE LYS A 7 -7.850 -3.613 6.958 1.00 0.00 C ATOM 100 NZ LYS A 7 -9.265 -3.351 6.577 1.00 0.00 N ATOM 0 H LYS A 7 -7.791 -1.481 3.089 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.262 -1.993 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.004 -3.814 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.813 -4.319 3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.317 -2.673 4.241 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.155 -4.395 4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.977 -3.707 5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.702 -2.112 5.908 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.709 -4.673 7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.602 -3.072 7.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.846 -3.270 7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.320 -2.464 6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.618 -4.136 5.993 1.00 0.00 H new ATOM 114 N GLY A 8 -5.259 -1.492 1.004 1.00 0.00 N ATOM 115 CA GLY A 8 -4.444 -1.422 -0.199 1.00 0.00 C ATOM 116 C GLY A 8 -3.208 -0.567 0.046 1.00 0.00 C ATOM 117 O GLY A 8 -2.128 -0.853 -0.472 1.00 0.00 O ATOM 0 H GLY A 8 -6.117 -0.942 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.146 -2.425 -0.503 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.028 -1.002 -1.018 1.00 0.00 H new ATOM 121 N ALA A 9 -3.375 0.480 0.847 1.00 0.00 N ATOM 122 CA ALA A 9 -2.268 1.372 1.164 1.00 0.00 C ATOM 123 C ALA A 9 -1.311 0.698 2.139 1.00 0.00 C ATOM 124 O ALA A 9 -0.105 0.941 2.110 1.00 0.00 O ATOM 125 CB ALA A 9 -2.800 2.667 1.779 1.00 0.00 C ATOM 0 H ALA A 9 -4.261 0.730 1.286 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.732 1.604 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.966 3.328 2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.466 3.160 1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.348 2.437 2.693 1.00 0.00 H new ATOM 131 N ALA A 10 -1.856 -0.154 3.003 1.00 0.00 N ATOM 132 CA ALA A 10 -1.038 -0.860 3.981 1.00 0.00 C ATOM 133 C ALA A 10 0.052 -1.668 3.281 1.00 0.00 C ATOM 134 O ALA A 10 1.185 -1.742 3.756 1.00 0.00 O ATOM 135 CB ALA A 10 -1.914 -1.797 4.815 1.00 0.00 C ATOM 0 H ALA A 10 -2.852 -0.370 3.045 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.568 -0.125 4.635 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.295 -2.321 5.544 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.675 -1.216 5.336 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.397 -2.523 4.160 1.00 0.00 H new ATOM 141 N LYS A 11 -0.300 -2.268 2.149 1.00 0.00 N ATOM 142 CA LYS A 11 0.652 -3.064 1.386 1.00 0.00 C ATOM 143 C LYS A 11 1.587 -2.151 0.593 1.00 0.00 C ATOM 144 O LYS A 11 2.747 -2.485 0.360 1.00 0.00 O ATOM 145 CB LYS A 11 -0.115 -4.013 0.446 1.00 0.00 C ATOM 146 CG LYS A 11 0.695 -4.292 -0.832 1.00 0.00 C ATOM 147 CD LYS A 11 0.503 -3.147 -1.848 1.00 0.00 C ATOM 148 CE LYS A 11 -0.206 -3.676 -3.098 1.00 0.00 C ATOM 149 NZ LYS A 11 0.573 -4.812 -3.667 1.00 0.00 N ATOM 0 H LYS A 11 -1.234 -2.218 1.742 1.00 0.00 H new ATOM 0 HA LYS A 11 1.260 -3.658 2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.324 -4.951 0.961 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.077 -3.572 0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.752 -4.395 -0.586 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.377 -5.236 -1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.082 -2.344 -1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.470 -2.723 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.215 -4.003 -2.846 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.304 -2.881 -3.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.491 -4.805 -4.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.573 -4.716 -3.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.200 -5.709 -3.296 1.00 0.00 H new ATOM 163 N ASP A 12 1.068 -0.998 0.180 1.00 0.00 N ATOM 164 CA ASP A 12 1.862 -0.045 -0.586 1.00 0.00 C ATOM 165 C ASP A 12 2.872 0.654 0.315 1.00 0.00 C ATOM 166 O ASP A 12 4.054 0.746 -0.012 1.00 0.00 O ATOM 167 CB ASP A 12 0.929 0.989 -1.213 1.00 0.00 C ATOM 168 CG ASP A 12 1.503 1.495 -2.533 1.00 0.00 C ATOM 169 OD1 ASP A 12 1.653 2.698 -2.670 1.00 0.00 O ATOM 170 OD2 ASP A 12 1.784 0.671 -3.388 1.00 0.00 O ATOM 0 H ASP A 12 0.109 -0.703 0.362 1.00 0.00 H new ATOM 0 HA ASP A 12 2.406 -0.578 -1.366 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.053 0.547 -1.382 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.788 1.824 -0.527 1.00 0.00 H new ATOM 175 N ILE A 13 2.395 1.129 1.459 1.00 0.00 N ATOM 176 CA ILE A 13 3.261 1.802 2.414 1.00 0.00 C ATOM 177 C ILE A 13 4.460 0.916 2.722 1.00 0.00 C ATOM 178 O ILE A 13 5.519 1.395 3.124 1.00 0.00 O ATOM 179 CB ILE A 13 2.491 2.105 3.702 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.460 3.204 3.431 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.465 2.577 4.785 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.442 3.243 4.572 1.00 0.00 C ATOM 0 H ILE A 13 1.418 1.060 1.745 1.00 0.00 H new ATOM 0 HA ILE A 13 3.606 2.742 1.984 1.00 0.00 H new ATOM 0 HB ILE A 13 1.983 1.202 4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.958 4.170 3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.954 3.017 2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.914 2.792 5.701 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.200 1.796 4.979 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.975 3.480 4.448 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.292 4.026 4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.064 2.280 4.641 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.955 3.451 5.511 1.00 0.00 H new ATOM 194 N ALA A 14 4.269 -0.385 2.542 1.00 0.00 N ATOM 195 CA ALA A 14 5.327 -1.357 2.811 1.00 0.00 C ATOM 196 C ALA A 14 5.973 -1.841 1.514 1.00 0.00 C ATOM 197 O ALA A 14 7.099 -2.338 1.522 1.00 0.00 O ATOM 198 CB ALA A 14 4.750 -2.553 3.569 1.00 0.00 C ATOM 0 H ALA A 14 3.394 -0.793 2.212 1.00 0.00 H new ATOM 0 HA ALA A 14 6.091 -0.868 3.416 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.542 -3.275 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.323 -2.214 4.513 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.972 -3.024 2.968 1.00 0.00 H new ATOM 204 N GLY A 15 5.252 -1.707 0.405 1.00 0.00 N ATOM 205 CA GLY A 15 5.764 -2.150 -0.891 1.00 0.00 C ATOM 206 C GLY A 15 6.287 -0.976 -1.707 1.00 0.00 C ATOM 207 O GLY A 15 7.473 -0.913 -2.032 1.00 0.00 O ATOM 0 H GLY A 15 4.318 -1.298 0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.563 -2.876 -0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.973 -2.657 -1.444 1.00 0.00 H new ATOM 211 N HIS A 16 5.399 -0.046 -2.036 1.00 0.00 N ATOM 212 CA HIS A 16 5.786 1.120 -2.814 1.00 0.00 C ATOM 213 C HIS A 16 6.996 1.794 -2.179 1.00 0.00 C ATOM 214 O HIS A 16 7.899 2.258 -2.875 1.00 0.00 O ATOM 215 CB HIS A 16 4.614 2.100 -2.878 1.00 0.00 C ATOM 216 CG HIS A 16 5.096 3.452 -3.326 1.00 0.00 C ATOM 217 ND1 HIS A 16 5.817 3.632 -4.495 1.00 0.00 N ATOM 218 CD2 HIS A 16 4.966 4.697 -2.769 1.00 0.00 C ATOM 219 CE1 HIS A 16 6.091 4.946 -4.603 1.00 0.00 C ATOM 220 NE2 HIS A 16 5.596 5.640 -3.576 1.00 0.00 N ATOM 0 H HIS A 16 4.413 -0.077 -1.777 1.00 0.00 H new ATOM 0 HA HIS A 16 6.051 0.808 -3.824 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.856 1.728 -3.568 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.142 2.179 -1.899 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.453 4.914 -1.844 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.644 5.385 -5.421 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.665 6.645 -3.417 1.00 0.00 H new ATOM 228 N LEU A 17 7.008 1.840 -0.851 1.00 0.00 N ATOM 229 CA LEU A 17 8.104 2.452 -0.129 1.00 0.00 C ATOM 230 C LEU A 17 9.369 1.615 -0.280 1.00 0.00 C ATOM 231 O LEU A 17 10.464 2.148 -0.462 1.00 0.00 O ATOM 232 CB LEU A 17 7.724 2.548 1.345 1.00 0.00 C ATOM 233 CG LEU A 17 6.719 3.690 1.571 1.00 0.00 C ATOM 234 CD1 LEU A 17 7.446 5.037 1.598 1.00 0.00 C ATOM 235 CD2 LEU A 17 5.662 3.709 0.458 1.00 0.00 C ATOM 0 H LEU A 17 6.270 1.460 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 17 8.297 3.446 -0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.291 1.604 1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.617 2.718 1.946 1.00 0.00 H new ATOM 0 HG LEU A 17 6.226 3.522 2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.724 5.837 1.759 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.177 5.040 2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.956 5.194 0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.961 4.524 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.151 3.855 -0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.123 2.761 0.452 1.00 0.00 H new ATOM 247 N ALA A 18 9.204 0.302 -0.201 1.00 0.00 N ATOM 248 CA ALA A 18 10.334 -0.611 -0.329 1.00 0.00 C ATOM 249 C ALA A 18 11.051 -0.393 -1.657 1.00 0.00 C ATOM 250 O ALA A 18 12.248 -0.649 -1.775 1.00 0.00 O ATOM 251 CB ALA A 18 9.852 -2.060 -0.236 1.00 0.00 C ATOM 0 H ALA A 18 8.304 -0.154 -0.050 1.00 0.00 H new ATOM 0 HA ALA A 18 11.032 -0.410 0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.703 -2.734 -0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.369 -2.222 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.140 -2.259 -1.037 1.00 0.00 H new ATOM 257 N SER A 19 10.310 0.080 -2.653 1.00 0.00 N ATOM 258 CA SER A 19 10.886 0.329 -3.968 1.00 0.00 C ATOM 259 C SER A 19 11.739 1.593 -3.949 1.00 0.00 C ATOM 260 O SER A 19 12.736 1.691 -4.663 1.00 0.00 O ATOM 261 CB SER A 19 9.774 0.476 -5.006 1.00 0.00 C ATOM 262 OG SER A 19 10.304 0.218 -6.300 1.00 0.00 O ATOM 0 H SER A 19 9.316 0.297 -2.576 1.00 0.00 H new ATOM 0 HA SER A 19 11.519 -0.518 -4.233 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.962 -0.218 -4.788 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.354 1.481 -4.966 1.00 0.00 H new ATOM 0 HG SER A 19 9.594 0.310 -6.969 1.00 0.00 H new ATOM 268 N LYS A 20 11.338 2.559 -3.129 1.00 0.00 N ATOM 269 CA LYS A 20 12.074 3.814 -3.027 1.00 0.00 C ATOM 270 C LYS A 20 13.535 3.553 -2.675 1.00 0.00 C ATOM 271 O LYS A 20 14.442 4.123 -3.282 1.00 0.00 O ATOM 272 CB LYS A 20 11.444 4.707 -1.963 1.00 0.00 C ATOM 273 CG LYS A 20 11.929 6.150 -2.143 1.00 0.00 C ATOM 274 CD LYS A 20 11.825 6.900 -0.811 1.00 0.00 C ATOM 275 CE LYS A 20 10.369 6.916 -0.343 1.00 0.00 C ATOM 276 NZ LYS A 20 10.246 7.781 0.864 1.00 0.00 N ATOM 0 H LYS A 20 10.515 2.498 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 20 12.029 4.316 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.357 4.667 -2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.708 4.346 -0.969 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.961 6.156 -2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.330 6.653 -2.902 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.453 6.419 -0.061 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.191 7.920 -0.927 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.724 7.289 -1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.038 5.903 -0.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.256 7.793 1.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.850 7.406 1.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.546 8.749 0.629 1.00 0.00 H new ATOM 290 N VAL A 21 13.753 2.687 -1.692 1.00 0.00 N ATOM 291 CA VAL A 21 15.109 2.358 -1.266 1.00 0.00 C ATOM 292 C VAL A 21 15.810 1.503 -2.318 1.00 0.00 C ATOM 293 O VAL A 21 17.031 1.356 -2.295 1.00 0.00 O ATOM 294 CB VAL A 21 15.071 1.610 0.070 1.00 0.00 C ATOM 295 CG1 VAL A 21 14.135 0.405 -0.042 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.479 1.128 0.426 1.00 0.00 C ATOM 0 H VAL A 21 13.016 2.204 -1.179 1.00 0.00 H new ATOM 0 HA VAL A 21 15.667 3.286 -1.143 1.00 0.00 H new ATOM 0 HB VAL A 21 14.707 2.281 0.848 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.110 -0.126 0.910 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.131 0.746 -0.294 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.497 -0.265 -0.822 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.452 0.596 1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.843 0.459 -0.354 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.147 1.985 0.509 1.00 0.00 H new ATOM 306 N MET A 22 15.031 0.944 -3.240 1.00 0.00 N ATOM 307 CA MET A 22 15.595 0.108 -4.295 1.00 0.00 C ATOM 308 C MET A 22 14.686 0.101 -5.520 1.00 0.00 C ATOM 309 O MET A 22 14.105 -0.929 -5.862 1.00 0.00 O ATOM 310 CB MET A 22 15.783 -1.323 -3.787 1.00 0.00 C ATOM 311 CG MET A 22 14.430 -1.887 -3.337 1.00 0.00 C ATOM 312 SD MET A 22 14.080 -3.425 -4.227 1.00 0.00 S ATOM 313 CE MET A 22 12.511 -3.806 -3.410 1.00 0.00 C ATOM 0 H MET A 22 14.018 1.053 -3.278 1.00 0.00 H new ATOM 0 HA MET A 22 16.563 0.521 -4.579 1.00 0.00 H new ATOM 0 HB2 MET A 22 16.206 -1.947 -4.574 1.00 0.00 H new ATOM 0 HB3 MET A 22 16.489 -1.336 -2.957 1.00 0.00 H new ATOM 0 HG2 MET A 22 14.442 -2.072 -2.263 1.00 0.00 H new ATOM 0 HG3 MET A 22 13.641 -1.159 -3.526 1.00 0.00 H new ATOM 0 HE1 MET A 22 12.107 -4.735 -3.813 1.00 0.00 H new ATOM 0 HE2 MET A 22 12.676 -3.917 -2.338 1.00 0.00 H new ATOM 0 HE3 MET A 22 11.803 -2.996 -3.586 1.00 0.00 H new HETATM 323 N NH2 A 23 14.528 1.199 -6.207 1.00 0.00 N TER 326 NH2 A 23