USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 4 SER OG : rot 180:sc= 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= -1.16 (180deg=-2.81!) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 2.582 2.424 -1.602 1.00 34.21 N ATOM 9 CA ILE A 2 3.394 3.632 -1.681 1.00 33.45 C ATOM 10 C ILE A 2 4.398 3.545 -2.825 1.00 52.40 C ATOM 11 O ILE A 2 4.300 4.281 -3.808 1.00 30.24 O ATOM 12 CB ILE A 2 4.153 3.886 -0.365 1.00 13.22 C ATOM 13 CG1 ILE A 2 4.378 2.570 0.382 1.00 11.14 C ATOM 14 CG2 ILE A 2 3.388 4.872 0.506 1.00 74.22 C ATOM 15 CD1 ILE A 2 3.187 2.131 1.205 1.00 73.23 C ATOM 0 HA ILE A 2 2.710 4.461 -1.863 1.00 33.45 H new ATOM 0 HB ILE A 2 5.125 4.318 -0.601 1.00 13.22 H new ATOM 0 HG12 ILE A 2 4.619 1.789 -0.339 1.00 11.14 H new ATOM 0 HG13 ILE A 2 5.243 2.677 1.037 1.00 11.14 H new ATOM 0 HG21 ILE A 2 3.937 5.041 1.432 1.00 74.22 H new ATOM 0 HG22 ILE A 2 3.275 5.816 -0.027 1.00 74.22 H new ATOM 0 HG23 ILE A 2 2.403 4.466 0.737 1.00 74.22 H new ATOM 0 HD11 ILE A 2 3.418 1.191 1.707 1.00 73.23 H new ATOM 0 HD12 ILE A 2 2.959 2.893 1.950 1.00 73.23 H new ATOM 0 HD13 ILE A 2 2.325 1.992 0.552 1.00 73.23 H new ATOM 27 N PHE A 3 5.362 2.641 -2.692 1.00 23.02 N ATOM 28 CA PHE A 3 6.385 2.457 -3.715 1.00 54.33 C ATOM 29 C PHE A 3 5.855 1.607 -4.866 1.00 64.42 C ATOM 30 O PHE A 3 6.514 1.456 -5.895 1.00 24.52 O ATOM 31 CB PHE A 3 7.629 1.802 -3.112 1.00 34.22 C ATOM 32 CG PHE A 3 7.797 2.074 -1.644 1.00 45.14 C ATOM 33 CD1 PHE A 3 8.383 3.252 -1.208 1.00 34.44 C ATOM 34 CD2 PHE A 3 7.372 1.152 -0.702 1.00 14.12 C ATOM 35 CE1 PHE A 3 8.539 3.505 0.142 1.00 2.51 C ATOM 36 CE2 PHE A 3 7.525 1.401 0.649 1.00 21.30 C ATOM 37 CZ PHE A 3 8.111 2.578 1.071 1.00 13.15 C ATOM 0 H PHE A 3 5.457 2.024 -1.885 1.00 23.02 H new ATOM 0 HA PHE A 3 6.654 3.439 -4.105 1.00 54.33 H new ATOM 0 HB2 PHE A 3 7.576 0.725 -3.270 1.00 34.22 H new ATOM 0 HB3 PHE A 3 8.511 2.159 -3.643 1.00 34.22 H new ATOM 0 HD1 PHE A 3 8.721 3.980 -1.931 1.00 34.44 H new ATOM 0 HD2 PHE A 3 6.916 0.228 -1.027 1.00 14.12 H new ATOM 0 HE1 PHE A 3 8.995 4.427 0.470 1.00 2.51 H new ATOM 0 HE2 PHE A 3 7.186 0.676 1.374 1.00 21.30 H new ATOM 0 HZ PHE A 3 8.234 2.773 2.126 1.00 13.15 H new ATOM 47 N SER A 4 4.661 1.053 -4.684 1.00 71.41 N ATOM 48 CA SER A 4 4.044 0.213 -5.705 1.00 0.34 C ATOM 49 C SER A 4 2.685 0.770 -6.118 1.00 1.44 C ATOM 50 O SER A 4 1.969 0.166 -6.916 1.00 21.40 O ATOM 51 CB SER A 4 3.886 -1.219 -5.190 1.00 13.31 C ATOM 52 OG SER A 4 5.119 -1.728 -4.712 1.00 72.34 O ATOM 0 H SER A 4 4.101 1.170 -3.839 1.00 71.41 H new ATOM 0 HA SER A 4 4.696 0.207 -6.579 1.00 0.34 H new ATOM 0 HB2 SER A 4 3.145 -1.242 -4.391 1.00 13.31 H new ATOM 0 HB3 SER A 4 3.511 -1.857 -5.990 1.00 13.31 H new ATOM 0 HG SER A 4 4.991 -2.644 -4.387 1.00 72.34 H new ATOM 58 N LYS A 5 2.336 1.928 -5.568 1.00 13.52 N ATOM 59 CA LYS A 5 1.064 2.570 -5.878 1.00 51.50 C ATOM 60 C LYS A 5 0.844 2.642 -7.386 1.00 1.23 C ATOM 61 O LYS A 5 -0.240 2.330 -7.881 1.00 3.30 O ATOM 62 CB LYS A 5 1.020 3.978 -5.278 1.00 73.40 C ATOM 63 CG LYS A 5 2.216 4.836 -5.650 1.00 65.54 C ATOM 64 CD LYS A 5 1.942 5.667 -6.892 1.00 70.34 C ATOM 65 CE LYS A 5 2.223 7.142 -6.650 1.00 22.45 C ATOM 66 NZ LYS A 5 3.684 7.422 -6.571 1.00 14.20 N ATOM 0 H LYS A 5 2.917 2.441 -4.905 1.00 13.52 H new ATOM 0 HA LYS A 5 0.267 1.970 -5.440 1.00 51.50 H new ATOM 0 HB2 LYS A 5 0.109 4.476 -5.609 1.00 73.40 H new ATOM 0 HB3 LYS A 5 0.964 3.899 -4.192 1.00 73.40 H new ATOM 0 HG2 LYS A 5 2.465 5.495 -4.818 1.00 65.54 H new ATOM 0 HG3 LYS A 5 3.083 4.198 -5.822 1.00 65.54 H new ATOM 0 HD2 LYS A 5 2.560 5.308 -7.715 1.00 70.34 H new ATOM 0 HD3 LYS A 5 0.903 5.539 -7.195 1.00 70.34 H new ATOM 0 HE2 LYS A 5 1.783 7.732 -7.454 1.00 22.45 H new ATOM 0 HE3 LYS A 5 1.742 7.456 -5.724 1.00 22.45 H new ATOM 0 HZ1 LYS A 5 3.834 8.438 -6.405 1.00 14.20 H new ATOM 0 HZ2 LYS A 5 4.100 6.878 -5.788 1.00 14.20 H new ATOM 0 HZ3 LYS A 5 4.139 7.146 -7.464 1.00 14.20 H new ATOM 80 N LEU A 6 1.879 3.053 -8.111 1.00 15.22 N ATOM 81 CA LEU A 6 1.799 3.164 -9.563 1.00 50.12 C ATOM 82 C LEU A 6 1.797 1.785 -10.215 1.00 45.24 C ATOM 83 O LEU A 6 1.264 1.606 -11.310 1.00 24.01 O ATOM 84 CB LEU A 6 2.970 3.992 -10.096 1.00 71.41 C ATOM 85 CG LEU A 6 4.367 3.497 -9.720 1.00 2.40 C ATOM 86 CD1 LEU A 6 4.786 2.346 -10.620 1.00 63.42 C ATOM 87 CD2 LEU A 6 5.375 4.635 -9.802 1.00 20.33 C ATOM 0 H LEU A 6 2.783 3.315 -7.717 1.00 15.22 H new ATOM 0 HA LEU A 6 0.864 3.665 -9.814 1.00 50.12 H new ATOM 0 HB2 LEU A 6 2.899 4.027 -11.183 1.00 71.41 H new ATOM 0 HB3 LEU A 6 2.859 5.015 -9.736 1.00 71.41 H new ATOM 0 HG LEU A 6 4.339 3.135 -8.692 1.00 2.40 H new ATOM 0 HD11 LEU A 6 5.783 2.007 -10.337 1.00 63.42 H new ATOM 0 HD12 LEU A 6 4.079 1.524 -10.512 1.00 63.42 H new ATOM 0 HD13 LEU A 6 4.797 2.681 -11.657 1.00 63.42 H new ATOM 0 HD21 LEU A 6 6.364 4.265 -9.531 1.00 20.33 H new ATOM 0 HD22 LEU A 6 5.400 5.026 -10.819 1.00 20.33 H new ATOM 0 HD23 LEU A 6 5.084 5.429 -9.115 1.00 20.33 H new ATOM 99 N ALA A 7 2.396 0.814 -9.534 1.00 70.43 N ATOM 100 CA ALA A 7 2.460 -0.550 -10.045 1.00 71.12 C ATOM 101 C ALA A 7 1.109 -1.246 -9.922 1.00 71.41 C ATOM 102 O ALA A 7 0.689 -1.972 -10.822 1.00 64.43 O ATOM 103 CB ALA A 7 3.532 -1.340 -9.309 1.00 10.20 C ATOM 0 H ALA A 7 2.844 0.946 -8.627 1.00 70.43 H new ATOM 0 HA ALA A 7 2.721 -0.504 -11.102 1.00 71.12 H new ATOM 0 HB1 ALA A 7 3.568 -2.356 -9.701 1.00 10.20 H new ATOM 0 HB2 ALA A 7 4.500 -0.861 -9.453 1.00 10.20 H new ATOM 0 HB3 ALA A 7 3.296 -1.370 -8.245 1.00 10.20 H new ATOM 109 N GLY A 8 0.432 -1.021 -8.800 1.00 53.52 N ATOM 110 CA GLY A 8 -0.865 -1.634 -8.580 1.00 24.41 C ATOM 111 C GLY A 8 -1.986 -0.885 -9.271 1.00 51.05 C ATOM 112 O GLY A 8 -3.062 -1.437 -9.502 1.00 52.25 O ATOM 0 H GLY A 8 0.759 -0.425 -8.039 1.00 53.52 H new ATOM 0 HA2 GLY A 8 -0.843 -2.662 -8.941 1.00 24.41 H new ATOM 0 HA3 GLY A 8 -1.066 -1.676 -7.510 1.00 24.41 H new ATOM 116 N LYS A 9 -1.736 0.377 -9.602 1.00 11.40 N ATOM 117 CA LYS A 9 -2.733 1.205 -10.271 1.00 4.40 C ATOM 118 C LYS A 9 -2.767 0.913 -11.768 1.00 34.45 C ATOM 119 O LYS A 9 -3.838 0.813 -12.367 1.00 14.33 O ATOM 120 CB LYS A 9 -2.434 2.688 -10.037 1.00 42.04 C ATOM 121 CG LYS A 9 -3.207 3.617 -10.958 1.00 31.44 C ATOM 122 CD LYS A 9 -4.671 3.220 -11.048 1.00 60.45 C ATOM 123 CE LYS A 9 -5.586 4.426 -10.902 1.00 63.02 C ATOM 124 NZ LYS A 9 -5.677 5.209 -12.166 1.00 11.25 N ATOM 0 H LYS A 9 -0.851 0.849 -9.418 1.00 11.40 H new ATOM 0 HA LYS A 9 -3.709 0.966 -9.850 1.00 4.40 H new ATOM 0 HB2 LYS A 9 -2.668 2.938 -9.002 1.00 42.04 H new ATOM 0 HB3 LYS A 9 -1.366 2.861 -10.173 1.00 42.04 H new ATOM 0 HG2 LYS A 9 -3.128 4.641 -10.593 1.00 31.44 H new ATOM 0 HG3 LYS A 9 -2.762 3.598 -11.953 1.00 31.44 H new ATOM 0 HD2 LYS A 9 -4.859 2.733 -12.005 1.00 60.45 H new ATOM 0 HD3 LYS A 9 -4.900 2.492 -10.270 1.00 60.45 H new ATOM 0 HE2 LYS A 9 -6.582 4.093 -10.608 1.00 63.02 H new ATOM 0 HE3 LYS A 9 -5.216 5.068 -10.103 1.00 63.02 H new ATOM 0 HZ1 LYS A 9 -6.310 6.022 -12.026 1.00 11.25 H new ATOM 0 HZ2 LYS A 9 -4.731 5.548 -12.433 1.00 11.25 H new ATOM 0 HZ3 LYS A 9 -6.054 4.604 -12.923 1.00 11.25 H new ATOM 138 N LYS A 10 -1.589 0.774 -12.366 1.00 73.21 N ATOM 139 CA LYS A 10 -1.484 0.489 -13.792 1.00 41.33 C ATOM 140 C LYS A 10 -2.148 -0.841 -14.132 1.00 73.02 C ATOM 141 O LYS A 10 -2.972 -0.919 -15.044 1.00 43.25 O ATOM 142 CB LYS A 10 -0.015 0.462 -14.221 1.00 10.13 C ATOM 143 CG LYS A 10 0.221 -0.252 -15.540 1.00 55.15 C ATOM 144 CD LYS A 10 -0.657 0.314 -16.645 1.00 23.33 C ATOM 145 CE LYS A 10 0.163 0.696 -17.867 1.00 44.42 C ATOM 146 NZ LYS A 10 -0.696 0.927 -19.061 1.00 43.15 N ATOM 0 H LYS A 10 -0.693 0.854 -11.885 1.00 73.21 H new ATOM 0 HA LYS A 10 -2.000 1.281 -14.334 1.00 41.33 H new ATOM 0 HB2 LYS A 10 0.350 1.486 -14.302 1.00 10.13 H new ATOM 0 HB3 LYS A 10 0.573 -0.026 -13.443 1.00 10.13 H new ATOM 0 HG2 LYS A 10 1.269 -0.158 -15.823 1.00 55.15 H new ATOM 0 HG3 LYS A 10 0.017 -1.316 -15.421 1.00 55.15 H new ATOM 0 HD2 LYS A 10 -1.410 -0.422 -16.926 1.00 23.33 H new ATOM 0 HD3 LYS A 10 -1.190 1.190 -16.275 1.00 23.33 H new ATOM 0 HE2 LYS A 10 0.736 1.598 -17.652 1.00 44.42 H new ATOM 0 HE3 LYS A 10 0.881 -0.094 -18.084 1.00 44.42 H new ATOM 0 HZ1 LYS A 10 -0.100 1.185 -19.873 1.00 43.15 H new ATOM 0 HZ2 LYS A 10 -1.224 0.059 -19.282 1.00 43.15 H new ATOM 0 HZ3 LYS A 10 -1.365 1.699 -18.863 1.00 43.15 H new ATOM 160 N ILE A 11 -1.786 -1.884 -13.393 1.00 14.13 N ATOM 161 CA ILE A 11 -2.350 -3.210 -13.615 1.00 1.31 C ATOM 162 C ILE A 11 -3.873 -3.178 -13.548 1.00 40.13 C ATOM 163 O ILE A 11 -4.552 -3.956 -14.219 1.00 25.32 O ATOM 164 CB ILE A 11 -1.823 -4.225 -12.584 1.00 32.31 C ATOM 165 CG1 ILE A 11 -2.305 -3.856 -11.180 1.00 35.04 C ATOM 166 CG2 ILE A 11 -0.304 -4.286 -12.629 1.00 63.41 C ATOM 167 CD1 ILE A 11 -3.462 -4.702 -10.696 1.00 75.11 C ATOM 0 H ILE A 11 -1.105 -1.837 -12.635 1.00 14.13 H new ATOM 0 HA ILE A 11 -2.039 -3.522 -14.612 1.00 1.31 H new ATOM 0 HB ILE A 11 -2.214 -5.211 -12.835 1.00 32.31 H new ATOM 0 HG12 ILE A 11 -1.474 -3.957 -10.481 1.00 35.04 H new ATOM 0 HG13 ILE A 11 -2.603 -2.808 -11.171 1.00 35.04 H new ATOM 0 HG21 ILE A 11 0.053 -5.008 -11.894 1.00 63.41 H new ATOM 0 HG22 ILE A 11 0.019 -4.591 -13.624 1.00 63.41 H new ATOM 0 HG23 ILE A 11 0.107 -3.302 -12.400 1.00 63.41 H new ATOM 0 HD11 ILE A 11 -3.751 -4.384 -9.694 1.00 75.11 H new ATOM 0 HD12 ILE A 11 -4.308 -4.582 -11.373 1.00 75.11 H new ATOM 0 HD13 ILE A 11 -3.162 -5.750 -10.672 1.00 75.11 H new ATOM 179 N LYS A 12 -4.405 -2.271 -12.736 1.00 73.11 N ATOM 180 CA LYS A 12 -5.849 -2.134 -12.583 1.00 2.11 C ATOM 181 C LYS A 12 -6.403 -1.095 -13.553 1.00 24.20 C ATOM 182 O LYS A 12 -7.612 -1.007 -13.758 1.00 53.21 O ATOM 183 CB LYS A 12 -6.195 -1.740 -11.145 1.00 43.11 C ATOM 184 CG LYS A 12 -7.649 -1.985 -10.780 1.00 44.24 C ATOM 185 CD LYS A 12 -8.498 -0.747 -11.013 1.00 52.34 C ATOM 186 CE LYS A 12 -8.910 -0.098 -9.701 1.00 21.13 C ATOM 187 NZ LYS A 12 -9.376 1.303 -9.896 1.00 62.33 N ATOM 0 H LYS A 12 -3.858 -1.619 -12.173 1.00 73.11 H new ATOM 0 HA LYS A 12 -6.306 -3.097 -12.810 1.00 2.11 H new ATOM 0 HB2 LYS A 12 -5.558 -2.300 -10.460 1.00 43.11 H new ATOM 0 HB3 LYS A 12 -5.966 -0.684 -11.001 1.00 43.11 H new ATOM 0 HG2 LYS A 12 -8.040 -2.812 -11.373 1.00 44.24 H new ATOM 0 HG3 LYS A 12 -7.717 -2.283 -9.734 1.00 44.24 H new ATOM 0 HD2 LYS A 12 -7.940 -0.030 -11.615 1.00 52.34 H new ATOM 0 HD3 LYS A 12 -9.388 -1.017 -11.582 1.00 52.34 H new ATOM 0 HE2 LYS A 12 -9.705 -0.684 -9.240 1.00 21.13 H new ATOM 0 HE3 LYS A 12 -8.066 -0.107 -9.011 1.00 21.13 H new ATOM 0 HZ1 LYS A 12 -10.084 1.537 -9.171 1.00 62.33 H new ATOM 0 HZ2 LYS A 12 -8.568 1.952 -9.813 1.00 62.33 H new ATOM 0 HZ3 LYS A 12 -9.802 1.399 -10.840 1.00 62.33 H new ATOM 201 N ASN A 13 -5.509 -0.312 -14.148 1.00 43.01 N ATOM 202 CA ASN A 13 -5.909 0.720 -15.098 1.00 2.13 C ATOM 203 C ASN A 13 -6.823 0.144 -16.175 1.00 24.42 C ATOM 204 O ASN A 13 -7.624 0.862 -16.775 1.00 23.24 O ATOM 205 CB ASN A 13 -4.675 1.353 -15.745 1.00 31.12 C ATOM 206 CG ASN A 13 -5.020 2.572 -16.578 1.00 74.11 C ATOM 207 OD1 ASN A 13 -5.619 3.527 -16.083 1.00 35.31 O ATOM 208 ND2 ASN A 13 -4.643 2.544 -17.851 1.00 52.50 N ATOM 0 H ASN A 13 -4.503 -0.372 -13.989 1.00 43.01 H new ATOM 0 HA ASN A 13 -6.459 1.487 -14.553 1.00 2.13 H new ATOM 0 HB2 ASN A 13 -3.966 1.637 -14.968 1.00 31.12 H new ATOM 0 HB3 ASN A 13 -4.179 0.614 -16.375 1.00 31.12 H new ATOM 0 HD21 ASN A 13 -4.848 3.335 -18.461 1.00 52.50 H new ATOM 0 HD22 ASN A 13 -4.148 1.731 -18.219 1.00 52.50 H new ATOM 215 N LEU A 14 -6.698 -1.157 -16.415 1.00 5.12 N ATOM 216 CA LEU A 14 -7.513 -1.831 -17.419 1.00 65.43 C ATOM 217 C LEU A 14 -8.992 -1.764 -17.055 1.00 52.52 C ATOM 218 O LEU A 14 -9.846 -1.550 -17.917 1.00 44.23 O ATOM 219 CB LEU A 14 -7.077 -3.291 -17.562 1.00 11.12 C ATOM 220 CG LEU A 14 -7.819 -4.113 -18.617 1.00 4.43 C ATOM 221 CD1 LEU A 14 -7.945 -3.327 -19.913 1.00 33.40 C ATOM 222 CD2 LEU A 14 -7.107 -5.435 -18.860 1.00 22.53 C ATOM 0 H LEU A 14 -6.040 -1.766 -15.928 1.00 5.12 H new ATOM 0 HA LEU A 14 -7.369 -1.320 -18.371 1.00 65.43 H new ATOM 0 HB2 LEU A 14 -6.013 -3.310 -17.798 1.00 11.12 H new ATOM 0 HB3 LEU A 14 -7.198 -3.782 -16.596 1.00 11.12 H new ATOM 0 HG LEU A 14 -8.822 -4.326 -18.246 1.00 4.43 H new ATOM 0 HD11 LEU A 14 -8.475 -3.927 -20.652 1.00 33.40 H new ATOM 0 HD12 LEU A 14 -8.499 -2.406 -19.728 1.00 33.40 H new ATOM 0 HD13 LEU A 14 -6.951 -3.083 -20.289 1.00 33.40 H new ATOM 0 HD21 LEU A 14 -7.649 -6.007 -19.613 1.00 22.53 H new ATOM 0 HD22 LEU A 14 -6.093 -5.243 -19.210 1.00 22.53 H new ATOM 0 HD23 LEU A 14 -7.069 -6.004 -17.931 1.00 22.53 H new ATOM 234 N LEU A 15 -9.289 -1.945 -15.773 1.00 54.42 N ATOM 235 CA LEU A 15 -10.667 -1.902 -15.294 1.00 5.44 C ATOM 236 C LEU A 15 -11.294 -0.537 -15.560 1.00 44.10 C ATOM 237 O LEU A 15 -12.400 -0.445 -16.093 1.00 11.24 O ATOM 238 CB LEU A 15 -10.716 -2.215 -13.797 1.00 72.02 C ATOM 239 CG LEU A 15 -12.084 -2.609 -13.239 1.00 71.51 C ATOM 240 CD1 LEU A 15 -12.635 -3.817 -13.981 1.00 31.42 C ATOM 241 CD2 LEU A 15 -11.989 -2.895 -11.747 1.00 54.24 C ATOM 0 H LEU A 15 -8.595 -2.123 -15.047 1.00 54.42 H new ATOM 0 HA LEU A 15 -11.238 -2.655 -15.836 1.00 5.44 H new ATOM 0 HB2 LEU A 15 -10.015 -3.024 -13.592 1.00 72.02 H new ATOM 0 HB3 LEU A 15 -10.361 -1.341 -13.251 1.00 72.02 H new ATOM 0 HG LEU A 15 -12.769 -1.774 -13.386 1.00 71.51 H new ATOM 0 HD11 LEU A 15 -13.609 -4.083 -13.570 1.00 31.42 H new ATOM 0 HD12 LEU A 15 -12.740 -3.577 -15.039 1.00 31.42 H new ATOM 0 HD13 LEU A 15 -11.951 -4.658 -13.866 1.00 31.42 H new ATOM 0 HD21 LEU A 15 -12.972 -3.174 -11.367 1.00 54.24 H new ATOM 0 HD22 LEU A 15 -11.289 -3.713 -11.577 1.00 54.24 H new ATOM 0 HD23 LEU A 15 -11.638 -2.003 -11.227 1.00 54.24 H new ATOM 253 N ILE A 16 -10.579 0.520 -15.188 1.00 62.43 N ATOM 254 CA ILE A 16 -11.064 1.879 -15.390 1.00 51.13 C ATOM 255 C ILE A 16 -11.172 2.209 -16.875 1.00 52.21 C ATOM 256 O ILE A 16 -11.967 3.059 -17.276 1.00 73.03 O ATOM 257 CB ILE A 16 -10.145 2.912 -14.712 1.00 65.30 C ATOM 258 CG1 ILE A 16 -9.910 2.534 -13.248 1.00 13.42 C ATOM 259 CG2 ILE A 16 -10.746 4.305 -14.816 1.00 1.41 C ATOM 260 CD1 ILE A 16 -8.480 2.726 -12.796 1.00 4.21 C ATOM 0 H ILE A 16 -9.662 0.461 -14.745 1.00 62.43 H new ATOM 0 HA ILE A 16 -12.053 1.931 -14.935 1.00 51.13 H new ATOM 0 HB ILE A 16 -9.184 2.914 -15.226 1.00 65.30 H new ATOM 0 HG12 ILE A 16 -10.566 3.134 -12.617 1.00 13.42 H new ATOM 0 HG13 ILE A 16 -10.192 1.491 -13.101 1.00 13.42 H new ATOM 0 HG21 ILE A 16 -10.085 5.024 -14.332 1.00 1.41 H new ATOM 0 HG22 ILE A 16 -10.866 4.572 -15.866 1.00 1.41 H new ATOM 0 HG23 ILE A 16 -11.719 4.319 -14.325 1.00 1.41 H new ATOM 0 HD11 ILE A 16 -8.388 2.438 -11.749 1.00 4.21 H new ATOM 0 HD12 ILE A 16 -7.820 2.105 -13.402 1.00 4.21 H new ATOM 0 HD13 ILE A 16 -8.200 3.773 -12.911 1.00 4.21 H new ATOM 272 N SER A 17 -10.368 1.530 -17.687 1.00 32.11 N ATOM 273 CA SER A 17 -10.372 1.752 -19.128 1.00 42.11 C ATOM 274 C SER A 17 -11.509 0.983 -19.793 1.00 70.05 C ATOM 275 O SER A 17 -12.129 1.465 -20.740 1.00 14.40 O ATOM 276 CB SER A 17 -9.032 1.329 -19.734 1.00 11.41 C ATOM 277 OG SER A 17 -8.104 2.400 -19.715 1.00 65.32 O ATOM 0 H SER A 17 -9.706 0.822 -17.371 1.00 32.11 H new ATOM 0 HA SER A 17 -10.524 2.817 -19.306 1.00 42.11 H new ATOM 0 HB2 SER A 17 -8.628 0.483 -19.177 1.00 11.41 H new ATOM 0 HB3 SER A 17 -9.183 0.992 -20.760 1.00 11.41 H new ATOM 0 HG SER A 17 -7.255 2.104 -20.106 1.00 65.32 H new ATOM 283 N GLY A 18 -11.777 -0.218 -19.290 1.00 62.32 N ATOM 284 CA GLY A 18 -12.838 -1.036 -19.847 1.00 74.11 C ATOM 285 C GLY A 18 -14.175 -0.785 -19.178 1.00 72.12 C ATOM 286 O GLY A 18 -15.199 -1.325 -19.599 1.00 15.04 O ATOM 0 H GLY A 18 -11.278 -0.639 -18.506 1.00 62.32 H new ATOM 0 HA2 GLY A 18 -12.926 -0.834 -20.915 1.00 74.11 H new ATOM 0 HA3 GLY A 18 -12.574 -2.088 -19.742 1.00 74.11 H new ATOM 290 N LEU A 19 -14.167 0.035 -18.133 1.00 72.11 N ATOM 291 CA LEU A 19 -15.389 0.355 -17.403 1.00 3.52 C ATOM 292 C LEU A 19 -16.093 1.558 -18.022 1.00 15.32 C ATOM 293 O LEU A 19 -17.322 1.629 -18.041 1.00 54.52 O ATOM 294 CB LEU A 19 -15.069 0.638 -15.934 1.00 22.22 C ATOM 295 CG LEU A 19 -16.228 1.156 -15.082 1.00 50.20 C ATOM 296 CD1 LEU A 19 -17.224 0.042 -14.801 1.00 21.20 C ATOM 297 CD2 LEU A 19 -15.709 1.751 -13.781 1.00 14.20 C ATOM 0 H LEU A 19 -13.329 0.490 -17.772 1.00 72.11 H new ATOM 0 HA LEU A 19 -16.056 -0.505 -17.465 1.00 3.52 H new ATOM 0 HB2 LEU A 19 -14.694 -0.280 -15.481 1.00 22.22 H new ATOM 0 HB3 LEU A 19 -14.260 1.367 -15.893 1.00 22.22 H new ATOM 0 HG LEU A 19 -16.740 1.941 -15.638 1.00 50.20 H new ATOM 0 HD11 LEU A 19 -18.042 0.430 -14.193 1.00 21.20 H new ATOM 0 HD12 LEU A 19 -17.620 -0.338 -15.743 1.00 21.20 H new ATOM 0 HD13 LEU A 19 -16.725 -0.765 -14.265 1.00 21.20 H new ATOM 0 HD21 LEU A 19 -16.548 2.115 -13.187 1.00 14.20 H new ATOM 0 HD22 LEU A 19 -15.172 0.986 -13.220 1.00 14.20 H new ATOM 0 HD23 LEU A 19 -15.035 2.579 -14.003 1.00 14.20 H new ATOM 309 N LYS A 20 -15.307 2.502 -18.529 1.00 72.52 N ATOM 310 CA LYS A 20 -15.854 3.701 -19.153 1.00 34.51 C ATOM 311 C LYS A 20 -15.882 3.560 -20.671 1.00 71.45 C ATOM 312 O LYS A 20 -16.645 4.242 -21.354 1.00 71.20 O ATOM 313 CB LYS A 20 -15.029 4.927 -18.759 1.00 3.40 C ATOM 314 CG LYS A 20 -13.594 4.880 -19.255 1.00 22.54 C ATOM 315 CD LYS A 20 -13.365 5.858 -20.395 1.00 24.35 C ATOM 316 CE LYS A 20 -11.885 6.154 -20.586 1.00 30.20 C ATOM 317 NZ LYS A 20 -11.429 7.281 -19.726 1.00 31.20 N ATOM 0 H LYS A 20 -14.288 2.460 -18.520 1.00 72.52 H new ATOM 0 HA LYS A 20 -16.877 3.830 -18.799 1.00 34.51 H new ATOM 0 HB2 LYS A 20 -15.512 5.821 -19.153 1.00 3.40 H new ATOM 0 HB3 LYS A 20 -15.026 5.019 -17.673 1.00 3.40 H new ATOM 0 HG2 LYS A 20 -12.916 5.113 -18.433 1.00 22.54 H new ATOM 0 HG3 LYS A 20 -13.356 3.870 -19.588 1.00 22.54 H new ATOM 0 HD2 LYS A 20 -13.777 5.447 -21.317 1.00 24.35 H new ATOM 0 HD3 LYS A 20 -13.900 6.786 -20.193 1.00 24.35 H new ATOM 0 HE2 LYS A 20 -11.303 5.262 -20.354 1.00 30.20 H new ATOM 0 HE3 LYS A 20 -11.695 6.395 -21.632 1.00 30.20 H new ATOM 0 HZ1 LYS A 20 -10.416 7.451 -19.885 1.00 31.20 H new ATOM 0 HZ2 LYS A 20 -11.966 8.139 -19.965 1.00 31.20 H new ATOM 0 HZ3 LYS A 20 -11.587 7.041 -18.726 1.00 31.20 H new ATOM 331 N GLY A 21 -15.045 2.668 -21.194 1.00 52.32 N ATOM 332 CA GLY A 21 -14.991 2.453 -22.628 1.00 53.44 C ATOM 333 C GLY A 21 -15.964 1.387 -23.092 1.00 22.12 C ATOM 334 O GLY A 21 -17.153 1.654 -23.263 1.00 41.34 O ATOM 0 H GLY A 21 -14.404 2.091 -20.650 1.00 52.32 H new ATOM 0 HA2 GLY A 21 -15.211 3.389 -23.141 1.00 53.44 H new ATOM 0 HA3 GLY A 21 -13.979 2.164 -22.911 1.00 53.44 H new