USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 169 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 2 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Set 1.2: A 7 LYS NZ :NH3+ -114:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -21.2! C(o=-21!,f=-28!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.777 0.805 -3.015 1.00 0.00 N ATOM 2 CA PRO A 1 9.540 1.615 -2.916 1.00 0.00 C ATOM 3 C PRO A 1 9.751 2.759 -1.853 1.00 0.00 C ATOM 4 O PRO A 1 10.890 3.217 -1.686 1.00 0.00 O ATOM 5 CB PRO A 1 8.496 0.491 -2.608 1.00 0.00 C ATOM 6 CG PRO A 1 9.227 -0.851 -2.754 1.00 0.00 C ATOM 7 CD PRO A 1 10.468 -0.522 -3.544 1.00 0.00 C ATOM 0 H2 PRO A 1 11.211 0.720 -2.096 1.00 0.00 H new ATOM 0 H3 PRO A 1 11.451 1.273 -3.621 1.00 0.00 H new ATOM 0 HA PRO A 1 9.216 2.194 -3.781 1.00 0.00 H new ATOM 0 HB2 PRO A 1 8.093 0.604 -1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 1 7.653 0.548 -3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.477 -1.275 -1.781 1.00 0.00 H new ATOM 0 HG3 PRO A 1 8.610 -1.585 -3.272 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.273 -1.236 -3.368 1.00 0.00 H new ATOM 0 HD3 PRO A 1 10.284 -0.507 -4.618 1.00 0.00 H new ATOM 16 N GLN A 2 8.755 3.130 -1.011 1.00 0.00 N ATOM 17 CA GLN A 2 8.933 3.239 0.463 1.00 0.00 C ATOM 18 C GLN A 2 8.408 1.915 1.107 1.00 0.00 C ATOM 19 O GLN A 2 7.278 1.885 1.613 1.00 0.00 O ATOM 20 CB GLN A 2 8.279 4.536 1.028 1.00 0.00 C ATOM 21 CG GLN A 2 8.980 5.878 0.697 1.00 0.00 C ATOM 22 CD GLN A 2 8.401 7.097 1.431 1.00 0.00 C ATOM 23 OE1 GLN A 2 8.221 7.095 2.650 1.00 0.00 O ATOM 24 NE2 GLN A 2 8.130 8.181 0.719 1.00 0.00 N ATOM 0 H GLN A 2 7.813 3.361 -1.328 1.00 0.00 H new ATOM 0 HA GLN A 2 9.986 3.345 0.723 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.255 4.588 0.658 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.222 4.442 2.112 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.038 5.791 0.943 1.00 0.00 H new ATOM 0 HG3 GLN A 2 8.915 6.052 -0.377 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.280 8.179 -0.290 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.771 9.017 1.180 1.00 0.00 H new ATOM 33 N ASN A 3 9.194 0.796 1.096 1.00 0.00 N ATOM 34 CA ASN A 3 8.893 -0.473 1.854 1.00 0.00 C ATOM 35 C ASN A 3 7.776 -1.324 1.169 1.00 0.00 C ATOM 36 O ASN A 3 6.599 -0.956 1.267 1.00 0.00 O ATOM 37 CB ASN A 3 8.649 -0.347 3.401 1.00 0.00 C ATOM 38 CG ASN A 3 9.858 0.163 4.205 1.00 0.00 C ATOM 39 OD1 ASN A 3 10.037 1.367 4.377 1.00 0.00 O ATOM 40 ND2 ASN A 3 10.701 -0.728 4.707 1.00 0.00 N ATOM 0 H ASN A 3 10.060 0.743 0.560 1.00 0.00 H new ATOM 0 HA ASN A 3 9.842 -1.006 1.792 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.809 0.327 3.568 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.358 -1.323 3.789 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.511 -0.418 5.244 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.540 -1.724 4.556 1.00 0.00 H new ATOM 47 N ALA A 4 8.136 -2.461 0.499 1.00 0.00 N ATOM 48 CA ALA A 4 7.196 -3.572 0.122 1.00 0.00 C ATOM 49 C ALA A 4 6.261 -3.232 -1.077 1.00 0.00 C ATOM 50 O ALA A 4 5.169 -2.700 -0.856 1.00 0.00 O ATOM 51 CB ALA A 4 6.487 -4.320 1.280 1.00 0.00 C ATOM 0 H ALA A 4 9.096 -2.636 0.201 1.00 0.00 H new ATOM 0 HA ALA A 4 7.887 -4.331 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.839 -5.095 0.870 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.234 -4.777 1.929 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.889 -3.614 1.856 1.00 0.00 H new ATOM 57 N LYS A 5 6.754 -3.348 -2.342 1.00 0.00 N ATOM 58 CA LYS A 5 6.014 -3.020 -3.605 1.00 0.00 C ATOM 59 C LYS A 5 6.066 -1.488 -3.875 1.00 0.00 C ATOM 60 O LYS A 5 6.850 -1.048 -4.721 1.00 0.00 O ATOM 61 CB LYS A 5 4.629 -3.737 -3.899 1.00 0.00 C ATOM 62 CG LYS A 5 4.576 -4.882 -4.959 1.00 0.00 C ATOM 63 CD LYS A 5 4.507 -4.497 -6.464 1.00 0.00 C ATOM 64 CE LYS A 5 5.848 -4.166 -7.148 1.00 0.00 C ATOM 65 NZ LYS A 5 5.642 -3.832 -8.566 1.00 0.00 N ATOM 0 H LYS A 5 7.701 -3.681 -2.521 1.00 0.00 H new ATOM 0 HA LYS A 5 6.575 -3.529 -4.389 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.264 -4.145 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.921 -2.969 -4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.458 -5.507 -4.817 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.707 -5.501 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.041 -5.320 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.849 -3.634 -6.566 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.325 -3.329 -6.638 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.524 -5.017 -7.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.558 -3.612 -9.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.208 -4.641 -9.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.015 -3.006 -8.640 1.00 0.00 H new ATOM 79 N LEU A 6 5.162 -0.721 -3.222 1.00 0.00 N ATOM 80 CA LEU A 6 4.736 0.678 -3.495 1.00 0.00 C ATOM 81 C LEU A 6 5.043 1.680 -2.312 1.00 0.00 C ATOM 82 O LEU A 6 6.107 2.306 -2.308 1.00 0.00 O ATOM 83 CB LEU A 6 3.296 1.235 -3.310 1.00 0.00 C ATOM 84 CG LEU A 6 2.963 2.621 -3.927 1.00 0.00 C ATOM 85 CD1 LEU A 6 2.972 2.532 -5.459 1.00 0.00 C ATOM 86 CD2 LEU A 6 1.611 3.175 -3.448 1.00 0.00 C ATOM 0 H LEU A 6 4.664 -1.098 -2.415 1.00 0.00 H new ATOM 0 HA LEU A 6 5.161 0.629 -4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.601 0.508 -3.729 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.094 1.289 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 6 3.735 3.312 -3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.737 3.509 -5.882 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.958 2.217 -5.799 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.227 1.807 -5.786 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.431 4.145 -3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.815 2.485 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.628 3.288 -2.364 1.00 0.00 H new ATOM 98 N LYS A 7 4.049 1.944 -1.405 1.00 0.00 N ATOM 99 CA LYS A 7 4.165 2.876 -0.252 1.00 0.00 C ATOM 100 C LYS A 7 3.630 2.028 0.937 1.00 0.00 C ATOM 101 O LYS A 7 2.409 1.977 1.109 1.00 0.00 O ATOM 102 CB LYS A 7 3.321 4.169 -0.534 1.00 0.00 C ATOM 103 CG LYS A 7 3.542 5.422 0.342 1.00 0.00 C ATOM 104 CD LYS A 7 4.661 6.396 -0.102 1.00 0.00 C ATOM 105 CE LYS A 7 4.733 7.742 0.660 1.00 0.00 C ATOM 106 NZ LYS A 7 5.234 7.656 2.050 1.00 0.00 N ATOM 0 H LYS A 7 3.131 1.503 -1.463 1.00 0.00 H new ATOM 0 HA LYS A 7 5.172 3.241 -0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.500 4.458 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.268 3.897 -0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.605 5.977 0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.762 5.092 1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.620 5.889 0.005 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.530 6.609 -1.163 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.375 8.423 0.101 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.737 8.185 0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.471 7.908 2.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.553 6.686 2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.030 8.314 2.173 1.00 0.00 H new ATOM 120 N ILE A 8 4.444 1.296 1.746 1.00 0.00 N ATOM 121 CA ILE A 8 3.983 0.699 3.069 1.00 0.00 C ATOM 122 C ILE A 8 3.042 -0.530 2.752 1.00 0.00 C ATOM 123 O ILE A 8 1.817 -0.350 2.752 1.00 0.00 O ATOM 124 CB ILE A 8 3.387 1.686 4.196 1.00 0.00 C ATOM 125 CG1 ILE A 8 4.160 3.054 4.406 1.00 0.00 C ATOM 126 CG2 ILE A 8 3.168 0.970 5.581 1.00 0.00 C ATOM 127 CD1 ILE A 8 3.341 4.282 4.858 1.00 0.00 C ATOM 0 H ILE A 8 5.419 1.096 1.523 1.00 0.00 H new ATOM 0 HA ILE A 8 4.895 0.388 3.579 1.00 0.00 H new ATOM 0 HB ILE A 8 2.420 1.961 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.945 2.885 5.143 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.653 3.307 3.468 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.765 1.684 6.300 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.467 0.145 5.457 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.120 0.585 5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.002 5.143 4.960 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.573 4.500 4.116 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.869 4.071 5.818 1.00 0.00 H new ATOM 139 N LYS A 9 3.572 -1.747 2.458 1.00 0.00 N ATOM 140 CA LYS A 9 2.753 -2.989 2.247 1.00 0.00 C ATOM 141 C LYS A 9 1.964 -2.909 0.907 1.00 0.00 C ATOM 142 O LYS A 9 0.915 -2.261 0.855 1.00 0.00 O ATOM 143 CB LYS A 9 1.850 -3.532 3.426 1.00 0.00 C ATOM 144 CG LYS A 9 2.453 -4.558 4.427 1.00 0.00 C ATOM 145 CD LYS A 9 2.417 -6.031 3.933 1.00 0.00 C ATOM 146 CE LYS A 9 3.030 -7.030 4.923 1.00 0.00 C ATOM 147 NZ LYS A 9 2.950 -8.394 4.379 1.00 0.00 N ATOM 0 H LYS A 9 4.575 -1.903 2.359 1.00 0.00 H new ATOM 0 HA LYS A 9 3.522 -3.761 2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.509 -2.672 4.002 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.966 -3.988 2.980 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.487 -4.282 4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.910 -4.490 5.370 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.383 -6.314 3.739 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.950 -6.100 2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.070 -6.769 5.119 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.504 -6.979 5.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.368 -9.063 5.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.954 -8.644 4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.472 -8.441 3.480 1.00 0.00 H new ATOM 161 N ARG A 10 2.539 -3.481 -0.161 1.00 0.00 N ATOM 162 CA ARG A 10 1.953 -3.562 -1.532 1.00 0.00 C ATOM 163 C ARG A 10 1.982 -2.200 -2.365 1.00 0.00 C ATOM 164 O ARG A 10 2.835 -1.397 -1.985 1.00 0.00 O ATOM 165 CB ARG A 10 0.532 -3.187 -2.034 1.00 0.00 C ATOM 166 CG ARG A 10 -0.385 -4.395 -2.363 1.00 0.00 C ATOM 167 CD ARG A 10 0.236 -5.338 -3.401 1.00 0.00 C ATOM 168 NE ARG A 10 0.144 -4.691 -4.735 1.00 0.00 N ATOM 169 CZ ARG A 10 0.565 -5.218 -5.877 1.00 0.00 C ATOM 170 NH1 ARG A 10 1.119 -6.390 -5.984 1.00 0.00 N ATOM 171 NH2 ARG A 10 0.413 -4.518 -6.945 1.00 0.00 N ATOM 0 H ARG A 10 3.458 -3.919 -0.105 1.00 0.00 H new ATOM 0 HA ARG A 10 2.390 -4.558 -1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.044 -2.575 -1.275 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.629 -2.570 -2.927 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.590 -4.951 -1.448 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.342 -4.030 -2.735 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.276 -5.545 -3.151 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.287 -6.294 -3.406 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.278 -3.764 -4.776 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.254 -6.968 -5.155 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.419 -6.731 -6.897 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.018 -3.595 -6.893 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.723 -4.886 -7.844 1.00 0.00 H new ATOM 184 N PRO A 11 0.958 -1.720 -3.180 1.00 0.00 N ATOM 185 CA PRO A 11 0.620 -0.254 -3.386 1.00 0.00 C ATOM 186 C PRO A 11 0.371 0.580 -2.066 1.00 0.00 C ATOM 187 O PRO A 11 0.975 0.230 -1.046 1.00 0.00 O ATOM 188 CB PRO A 11 -0.574 -0.409 -4.365 1.00 0.00 C ATOM 189 CG PRO A 11 -0.198 -1.550 -5.293 1.00 0.00 C ATOM 190 CD PRO A 11 0.429 -2.535 -4.317 1.00 0.00 C ATOM 0 HA PRO A 11 1.429 0.364 -3.776 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.496 -0.630 -3.827 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.744 0.511 -4.924 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.066 -1.970 -5.800 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.502 -1.236 -6.067 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.308 -3.258 -3.967 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.229 -3.101 -4.795 1.00 0.00 H new ATOM 198 N VAL A 12 -0.408 1.706 -2.073 1.00 0.00 N ATOM 199 CA VAL A 12 -0.372 2.788 -1.031 1.00 0.00 C ATOM 200 C VAL A 12 -1.129 2.228 0.227 1.00 0.00 C ATOM 201 O VAL A 12 -2.354 2.094 0.194 1.00 0.00 O ATOM 202 CB VAL A 12 -0.891 4.208 -1.518 1.00 0.00 C ATOM 203 CG1 VAL A 12 -0.752 5.354 -0.463 1.00 0.00 C ATOM 204 CG2 VAL A 12 -0.261 4.736 -2.846 1.00 0.00 C ATOM 0 H VAL A 12 -1.087 1.891 -2.811 1.00 0.00 H new ATOM 0 HA VAL A 12 0.665 3.015 -0.783 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.944 3.981 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.132 6.285 -0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.325 5.099 0.429 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.298 5.478 -0.197 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.684 5.711 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.818 4.829 -2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.477 4.037 -3.654 1.00 0.00 H new ATOM 214 N LYS A 13 -0.373 1.935 1.316 1.00 0.00 N ATOM 215 CA LYS A 13 -0.865 1.548 2.674 1.00 0.00 C ATOM 216 C LYS A 13 -1.771 0.269 2.699 1.00 0.00 C ATOM 217 O LYS A 13 -2.993 0.361 2.874 1.00 0.00 O ATOM 218 CB LYS A 13 -1.373 2.789 3.493 1.00 0.00 C ATOM 219 CG LYS A 13 -1.318 2.711 5.052 1.00 0.00 C ATOM 220 CD LYS A 13 -2.547 2.118 5.787 1.00 0.00 C ATOM 221 CE LYS A 13 -3.648 3.136 6.138 1.00 0.00 C ATOM 222 NZ LYS A 13 -4.771 2.481 6.827 1.00 0.00 N ATOM 0 H LYS A 13 0.646 1.962 1.275 1.00 0.00 H new ATOM 0 HA LYS A 13 0.001 1.196 3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.790 3.656 3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.407 2.979 3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.445 2.120 5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.154 3.719 5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.981 1.336 5.165 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.207 1.642 6.706 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.235 3.920 6.773 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.006 3.618 5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.500 3.188 7.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.178 1.749 6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.430 2.042 7.706 1.00 0.00 H new ATOM 236 N VAL A 14 -1.136 -0.927 2.550 1.00 0.00 N ATOM 237 CA VAL A 14 -1.761 -2.286 2.752 1.00 0.00 C ATOM 238 C VAL A 14 -2.476 -2.660 1.403 1.00 0.00 C ATOM 239 O VAL A 14 -3.683 -2.422 1.294 1.00 0.00 O ATOM 240 CB VAL A 14 -2.556 -2.623 4.100 1.00 0.00 C ATOM 241 CG1 VAL A 14 -2.978 -4.115 4.272 1.00 0.00 C ATOM 242 CG2 VAL A 14 -1.831 -2.181 5.406 1.00 0.00 C ATOM 0 H VAL A 14 -0.154 -0.985 2.280 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.945 -2.972 2.980 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.455 -2.022 3.961 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.509 -4.236 5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.630 -4.406 3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.090 -4.747 4.272 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.441 -2.449 6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.866 -2.683 5.474 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.678 -1.102 5.390 1.00 0.00 H new ATOM 252 N GLN A 15 -1.736 -3.188 0.377 1.00 0.00 N ATOM 253 CA GLN A 15 -2.244 -3.523 -1.004 1.00 0.00 C ATOM 254 C GLN A 15 -2.634 -2.178 -1.821 1.00 0.00 C ATOM 255 O GLN A 15 -1.951 -1.193 -1.507 1.00 0.00 O ATOM 256 CB GLN A 15 -3.241 -4.763 -0.987 1.00 0.00 C ATOM 257 CG GLN A 15 -2.692 -6.175 -0.662 1.00 0.00 C ATOM 258 CD GLN A 15 -1.753 -6.837 -1.690 1.00 0.00 C ATOM 259 OE1 GLN A 15 -1.425 -6.317 -2.758 1.00 0.00 O ATOM 260 NE2 GLN A 15 -1.300 -8.035 -1.363 1.00 0.00 N ATOM 0 H GLN A 15 -0.744 -3.399 0.486 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.452 -3.929 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.025 -4.542 -0.263 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.716 -4.814 -1.967 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.160 -6.117 0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.544 -6.838 -0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.575 -8.460 -0.478 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.675 -8.534 -1.996 1.00 0.00 H new ATOM 269 N PRO A 16 -3.708 -1.981 -2.697 1.00 0.00 N ATOM 270 CA PRO A 16 -4.192 -0.603 -3.096 1.00 0.00 C ATOM 271 C PRO A 16 -4.785 0.275 -1.930 1.00 0.00 C ATOM 272 O PRO A 16 -4.523 -0.025 -0.760 1.00 0.00 O ATOM 273 CB PRO A 16 -5.187 -0.941 -4.236 1.00 0.00 C ATOM 274 CG PRO A 16 -4.537 -2.064 -5.011 1.00 0.00 C ATOM 275 CD PRO A 16 -3.840 -2.849 -3.915 1.00 0.00 C ATOM 0 HA PRO A 16 -3.383 0.058 -3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.154 -1.247 -3.837 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.365 -0.075 -4.873 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.271 -2.670 -5.542 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.833 -1.691 -5.755 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.409 -3.748 -3.676 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.856 -3.175 -4.253 1.00 0.00 H new ATOM 283 N ILE A 17 -5.415 1.445 -2.234 1.00 0.00 N ATOM 284 CA ILE A 17 -5.184 2.745 -1.526 1.00 0.00 C ATOM 285 C ILE A 17 -6.009 2.694 -0.188 1.00 0.00 C ATOM 286 O ILE A 17 -7.242 2.684 -0.252 1.00 0.00 O ATOM 287 CB ILE A 17 -5.472 3.967 -2.531 1.00 0.00 C ATOM 288 CG1 ILE A 17 -4.471 4.180 -3.753 1.00 0.00 C ATOM 289 CG2 ILE A 17 -5.566 5.358 -1.811 1.00 0.00 C ATOM 290 CD1 ILE A 17 -4.444 3.170 -4.916 1.00 0.00 C ATOM 0 H ILE A 17 -6.104 1.516 -2.983 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.149 2.914 -1.228 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.427 3.634 -2.937 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.686 5.160 -4.180 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.463 4.226 -3.341 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.762 6.137 -2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.376 5.336 -1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.625 5.568 -1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.702 3.481 -5.651 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.185 2.183 -4.534 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.426 3.131 -5.386 1.00 0.00 H new ATOM 302 N ALA A 18 -5.319 2.719 0.987 1.00 0.00 N ATOM 303 CA ALA A 18 -5.910 2.978 2.344 1.00 0.00 C ATOM 304 C ALA A 18 -6.746 1.776 2.890 1.00 0.00 C ATOM 305 O ALA A 18 -7.981 1.837 2.945 1.00 0.00 O ATOM 306 CB ALA A 18 -6.549 4.376 2.561 1.00 0.00 C ATOM 0 H ALA A 18 -4.313 2.557 1.024 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.039 3.043 2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.940 4.444 3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.794 5.148 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.361 4.519 1.849 1.00 0.00 H new