USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 163 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 Set 1.1: A 1 GLY N :NH3+ -121:sc= 0.0128 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.909 -1.702 0.111 1.00 25.00 N ATOM 2 CA GLY A 1 2.335 -0.379 -0.427 1.00 25.00 C ATOM 3 C GLY A 1 3.798 -0.034 -0.195 1.00 25.00 C ATOM 4 O GLY A 1 4.592 -0.824 0.265 1.00 25.00 O ATOM 0 H1 GLY A 1 1.543 -2.290 -0.664 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.723 -2.176 0.551 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.163 -1.564 0.823 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.138 -0.358 -1.499 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.718 0.397 0.026 1.00 25.00 H new ATOM 10 N ILE A 2 4.160 1.227 -0.474 1.00 25.00 N ATOM 11 CA ILE A 2 5.538 1.702 -0.302 1.00 25.00 C ATOM 12 C ILE A 2 6.001 1.656 1.157 1.00 25.00 C ATOM 13 O ILE A 2 7.192 1.533 1.442 1.00 25.00 O ATOM 14 CB ILE A 2 5.701 3.148 -0.851 1.00 25.00 C ATOM 15 CG1 ILE A 2 4.724 4.128 -0.156 1.00 25.00 C ATOM 16 CG2 ILE A 2 5.482 3.154 -2.388 1.00 25.00 C ATOM 17 CD1 ILE A 2 4.972 5.609 -0.483 1.00 25.00 C ATOM 0 H ILE A 2 3.515 1.937 -0.821 1.00 25.00 H new ATOM 0 HA ILE A 2 6.168 1.020 -0.873 1.00 25.00 H new ATOM 0 HB ILE A 2 6.714 3.487 -0.634 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.705 3.871 -0.443 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.796 3.990 0.923 1.00 25.00 H new ATOM 0 HG21 ILE A 2 5.597 4.169 -2.768 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.216 2.503 -2.863 1.00 25.00 H new ATOM 0 HG23 ILE A 2 4.478 2.794 -2.614 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.244 6.225 0.045 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.978 5.887 -0.169 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.870 5.767 -1.557 1.00 25.00 H new ATOM 29 N LEU A 3 5.044 1.689 2.076 1.00 25.00 N ATOM 30 CA LEU A 3 5.337 1.598 3.503 1.00 25.00 C ATOM 31 C LEU A 3 6.023 0.280 3.817 1.00 25.00 C ATOM 32 O LEU A 3 6.907 0.234 4.654 1.00 25.00 O ATOM 33 CB LEU A 3 4.042 1.706 4.324 1.00 25.00 C ATOM 34 CG LEU A 3 4.171 1.610 5.864 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.098 2.694 6.431 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.787 1.742 6.489 1.00 25.00 C ATOM 0 H LEU A 3 4.052 1.779 1.858 1.00 25.00 H new ATOM 0 HA LEU A 3 6.000 2.422 3.768 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.568 2.657 4.083 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.365 0.919 3.992 1.00 25.00 H new ATOM 0 HG LEU A 3 4.609 0.642 6.108 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.160 2.590 7.514 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.093 2.585 5.999 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.701 3.678 6.183 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.870 1.675 7.574 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.355 2.705 6.217 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.145 0.940 6.124 1.00 25.00 H new ATOM 48 N SER A 4 5.633 -0.784 3.130 1.00 25.00 N ATOM 49 CA SER A 4 6.158 -2.117 3.414 1.00 25.00 C ATOM 50 C SER A 4 7.674 -2.221 3.254 1.00 25.00 C ATOM 51 O SER A 4 8.320 -2.989 3.964 1.00 25.00 O ATOM 52 CB SER A 4 5.483 -3.133 2.496 1.00 25.00 C ATOM 53 OG SER A 4 4.073 -3.007 2.584 1.00 25.00 O ATOM 0 H SER A 4 4.954 -0.753 2.370 1.00 25.00 H new ATOM 0 HA SER A 4 5.936 -2.325 4.461 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.807 -2.976 1.467 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.784 -4.143 2.775 1.00 25.00 H new ATOM 0 HG SER A 4 3.648 -3.661 1.991 1.00 25.00 H new ATOM 59 N SER A 5 8.253 -1.430 2.361 1.00 25.00 N ATOM 60 CA SER A 5 9.702 -1.459 2.155 1.00 25.00 C ATOM 61 C SER A 5 10.437 -0.948 3.394 1.00 25.00 C ATOM 62 O SER A 5 11.450 -1.510 3.816 1.00 25.00 O ATOM 63 CB SER A 5 10.064 -0.604 0.943 1.00 25.00 C ATOM 64 OG SER A 5 9.305 -1.014 -0.182 1.00 25.00 O ATOM 0 H SER A 5 7.752 -0.766 1.771 1.00 25.00 H new ATOM 0 HA SER A 5 10.009 -2.490 1.977 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.872 0.447 1.158 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.128 -0.696 0.727 1.00 25.00 H new ATOM 0 HG SER A 5 9.541 -0.460 -0.955 1.00 25.00 H new ATOM 70 N LEU A 6 9.903 0.101 4.001 1.00 25.00 N ATOM 71 CA LEU A 6 10.460 0.636 5.236 1.00 25.00 C ATOM 72 C LEU A 6 10.094 -0.294 6.387 1.00 25.00 C ATOM 73 O LEU A 6 10.899 -0.569 7.272 1.00 25.00 O ATOM 74 CB LEU A 6 9.885 2.034 5.496 1.00 25.00 C ATOM 75 CG LEU A 6 10.342 2.718 6.793 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.860 2.948 6.820 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.615 4.048 6.948 1.00 25.00 C ATOM 0 H LEU A 6 9.082 0.600 3.658 1.00 25.00 H new ATOM 0 HA LEU A 6 11.544 0.708 5.153 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.150 2.677 4.656 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.798 1.961 5.510 1.00 25.00 H new ATOM 0 HG LEU A 6 10.097 2.056 7.624 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.138 3.434 7.755 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.375 1.990 6.742 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.147 3.583 5.982 1.00 25.00 H new ATOM 0 HD21 LEU A 6 9.939 4.534 7.868 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.846 4.690 6.098 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.540 3.872 6.989 1.00 25.00 H new ATOM 89 N TRP A 7 8.867 -0.784 6.350 1.00 25.00 N ATOM 90 CA TRP A 7 8.324 -1.619 7.409 1.00 25.00 C ATOM 91 C TRP A 7 9.122 -2.905 7.617 1.00 25.00 C ATOM 92 O TRP A 7 9.445 -3.265 8.738 1.00 25.00 O ATOM 93 CB TRP A 7 6.868 -1.948 7.095 1.00 25.00 C ATOM 94 CG TRP A 7 6.149 -2.469 8.260 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.358 -1.779 9.105 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.146 -3.819 8.742 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.862 -2.574 10.092 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.339 -3.846 9.913 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.748 -5.013 8.306 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.141 -5.024 10.660 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.548 -6.191 9.042 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.757 -6.185 10.216 1.00 25.00 C ATOM 0 H TRP A 7 8.217 -0.614 5.583 1.00 25.00 H new ATOM 0 HA TRP A 7 8.392 -1.056 8.340 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.366 -1.051 6.733 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.830 -2.682 6.290 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.144 -0.725 9.011 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.238 -2.273 10.841 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.358 -5.023 7.415 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.529 -5.023 11.550 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.003 -7.112 8.709 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.631 -7.100 10.776 1.00 25.00 H new ATOM 113 N LYS A 8 9.473 -3.603 6.549 1.00 25.00 N ATOM 114 CA LYS A 8 10.237 -4.844 6.706 1.00 25.00 C ATOM 115 C LYS A 8 11.668 -4.557 7.144 1.00 25.00 C ATOM 116 O LYS A 8 12.289 -5.380 7.807 1.00 25.00 O ATOM 117 CB LYS A 8 10.223 -5.667 5.417 1.00 25.00 C ATOM 118 CG LYS A 8 8.825 -6.205 5.066 1.00 25.00 C ATOM 119 CD LYS A 8 8.876 -7.617 4.495 1.00 25.00 C ATOM 120 CE LYS A 8 9.068 -8.628 5.622 1.00 25.00 C ATOM 121 NZ LYS A 8 9.077 -10.051 5.172 1.00 25.00 N ATOM 0 H LYS A 8 9.252 -3.347 5.587 1.00 25.00 H new ATOM 0 HA LYS A 8 9.755 -5.430 7.488 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.587 -5.051 4.595 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.914 -6.504 5.519 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.201 -6.199 5.960 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.353 -5.540 4.343 1.00 25.00 H new ATOM 0 HD2 LYS A 8 7.955 -7.833 3.954 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.693 -7.699 3.778 1.00 25.00 H new ATOM 0 HE2 LYS A 8 10.008 -8.414 6.131 1.00 25.00 H new ATOM 0 HE3 LYS A 8 8.271 -8.495 6.354 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 9.212 -10.674 5.994 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.172 -10.275 4.712 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 9.854 -10.196 4.496 1.00 25.00 H new ATOM 135 N LYS A 9 12.179 -3.377 6.821 1.00 25.00 N ATOM 136 CA LYS A 9 13.513 -2.982 7.282 1.00 25.00 C ATOM 137 C LYS A 9 13.492 -2.837 8.808 1.00 25.00 C ATOM 138 O LYS A 9 14.368 -3.354 9.498 1.00 25.00 O ATOM 139 CB LYS A 9 13.942 -1.667 6.615 1.00 25.00 C ATOM 140 CG LYS A 9 15.402 -1.282 6.865 1.00 25.00 C ATOM 141 CD LYS A 9 15.716 0.141 6.371 1.00 25.00 C ATOM 142 CE LYS A 9 15.613 0.269 4.844 1.00 25.00 C ATOM 143 NZ LYS A 9 16.049 1.634 4.375 1.00 25.00 N ATOM 0 H LYS A 9 11.701 -2.681 6.249 1.00 25.00 H new ATOM 0 HA LYS A 9 14.237 -3.748 7.005 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.779 -1.748 5.540 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.300 -0.864 6.976 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.618 -1.351 7.931 1.00 25.00 H new ATOM 0 HG3 LYS A 9 16.056 -1.993 6.361 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.027 0.845 6.839 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.721 0.419 6.689 1.00 25.00 H new ATOM 0 HE2 LYS A 9 16.231 -0.494 4.371 1.00 25.00 H new ATOM 0 HE3 LYS A 9 14.585 0.086 4.531 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 15.967 1.688 3.340 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.443 2.360 4.808 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.038 1.797 4.653 1.00 25.00 H new ATOM 157 N LEU A 10 12.469 -2.170 9.327 1.00 25.00 N ATOM 158 CA LEU A 10 12.314 -1.981 10.775 1.00 25.00 C ATOM 159 C LEU A 10 11.838 -3.249 11.494 1.00 25.00 C ATOM 160 O LEU A 10 12.025 -3.373 12.696 1.00 25.00 O ATOM 161 CB LEU A 10 11.449 -0.747 11.107 1.00 25.00 C ATOM 162 CG LEU A 10 9.977 -0.663 10.671 1.00 25.00 C ATOM 163 CD1 LEU A 10 9.035 -1.444 11.581 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.546 0.803 10.641 1.00 25.00 C ATOM 0 H LEU A 10 11.728 -1.747 8.769 1.00 25.00 H new ATOM 0 HA LEU A 10 13.310 -1.778 11.168 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.467 -0.629 12.190 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.956 0.120 10.683 1.00 25.00 H new ATOM 0 HG LEU A 10 9.911 -1.114 9.681 1.00 25.00 H new ATOM 0 HD11 LEU A 10 8.012 -1.344 11.218 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.318 -2.497 11.581 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.100 -1.051 12.596 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.503 0.869 10.332 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.659 1.236 11.635 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.169 1.351 9.934 1.00 25.00 H new ATOM 176 N LYS A 11 11.238 -4.191 10.766 1.00 25.00 N ATOM 177 CA LYS A 11 10.776 -5.471 11.345 1.00 25.00 C ATOM 178 C LYS A 11 11.881 -6.182 12.121 1.00 25.00 C ATOM 179 O LYS A 11 11.611 -6.907 13.059 1.00 25.00 O ATOM 180 CB LYS A 11 10.252 -6.416 10.248 1.00 25.00 C ATOM 181 CG LYS A 11 9.543 -7.672 10.790 1.00 25.00 C ATOM 182 CD LYS A 11 9.255 -8.696 9.698 1.00 25.00 C ATOM 183 CE LYS A 11 8.532 -9.907 10.292 1.00 25.00 C ATOM 184 NZ LYS A 11 8.167 -10.920 9.245 1.00 25.00 N ATOM 0 H LYS A 11 11.056 -4.099 9.767 1.00 25.00 H new ATOM 0 HA LYS A 11 9.969 -5.223 12.035 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.559 -5.867 9.610 1.00 25.00 H new ATOM 0 HB3 LYS A 11 11.087 -6.725 9.620 1.00 25.00 H new ATOM 0 HG2 LYS A 11 10.163 -8.131 11.560 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.607 -7.380 11.266 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.643 -8.244 8.917 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.187 -9.012 9.230 1.00 25.00 H new ATOM 0 HE2 LYS A 11 9.169 -10.376 11.042 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.629 -9.574 10.803 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.680 -11.722 9.693 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.538 -10.482 8.542 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.030 -11.259 8.774 1.00 25.00 H new ATOM 198 N LYS A 12 13.132 -5.934 11.769 1.00 25.00 N ATOM 199 CA LYS A 12 14.254 -6.500 12.528 1.00 25.00 C ATOM 200 C LYS A 12 14.207 -6.135 14.016 1.00 25.00 C ATOM 201 O LYS A 12 14.583 -6.936 14.852 1.00 25.00 O ATOM 202 CB LYS A 12 15.592 -6.063 11.932 1.00 25.00 C ATOM 203 CG LYS A 12 15.848 -6.646 10.551 1.00 25.00 C ATOM 204 CD LYS A 12 17.274 -6.372 10.102 1.00 25.00 C ATOM 205 CE LYS A 12 17.536 -6.997 8.735 1.00 25.00 C ATOM 206 NZ LYS A 12 18.981 -6.857 8.338 1.00 25.00 N ATOM 0 H LYS A 12 13.402 -5.354 10.975 1.00 25.00 H new ATOM 0 HA LYS A 12 14.158 -7.583 12.452 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.618 -4.975 11.871 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.397 -6.364 12.602 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.668 -7.721 10.567 1.00 25.00 H new ATOM 0 HG3 LYS A 12 15.148 -6.216 9.835 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.446 -5.297 10.055 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.975 -6.775 10.833 1.00 25.00 H new ATOM 0 HE2 LYS A 12 17.263 -8.052 8.757 1.00 25.00 H new ATOM 0 HE3 LYS A 12 16.903 -6.519 7.987 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 19.128 -7.291 7.405 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 19.233 -5.849 8.295 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 19.582 -7.334 9.040 1.00 25.00 H new ATOM 220 N ILE A 13 13.741 -4.935 14.329 1.00 25.00 N ATOM 221 CA ILE A 13 13.616 -4.483 15.715 1.00 25.00 C ATOM 222 C ILE A 13 12.416 -5.186 16.361 1.00 25.00 C ATOM 223 O ILE A 13 12.450 -5.553 17.520 1.00 25.00 O ATOM 224 CB ILE A 13 13.397 -2.931 15.775 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.552 -2.199 15.052 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.294 -2.447 17.244 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.296 -0.701 14.803 1.00 25.00 C ATOM 0 H ILE A 13 13.440 -4.248 13.638 1.00 25.00 H new ATOM 0 HA ILE A 13 14.534 -4.727 16.250 1.00 25.00 H new ATOM 0 HB ILE A 13 12.460 -2.698 15.270 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.461 -2.307 15.643 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.734 -2.688 14.095 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.142 -1.368 17.262 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.453 -2.940 17.731 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.215 -2.693 17.773 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.155 -0.265 14.292 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.407 -0.582 14.184 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.145 -0.194 15.756 1.00 25.00 H new ATOM 239 N ILE A 14 11.361 -5.385 15.581 1.00 25.00 N ATOM 240 CA ILE A 14 10.133 -6.042 16.066 1.00 25.00 C ATOM 241 C ILE A 14 10.449 -7.495 16.437 1.00 25.00 C ATOM 242 O ILE A 14 9.884 -8.061 17.366 1.00 25.00 O ATOM 243 CB ILE A 14 9.005 -6.006 14.964 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.694 -4.539 14.593 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.712 -6.723 15.452 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.608 -4.355 13.502 1.00 25.00 C ATOM 0 H ILE A 14 11.322 -5.102 14.602 1.00 25.00 H new ATOM 0 HA ILE A 14 9.771 -5.506 16.943 1.00 25.00 H new ATOM 0 HB ILE A 14 9.366 -6.538 14.084 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.377 -4.012 15.493 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.614 -4.063 14.253 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.955 -6.680 14.669 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.938 -7.764 15.682 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.337 -6.227 16.347 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.461 -3.292 13.311 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.928 -4.848 12.584 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.671 -4.796 13.843 1.00 25.00 H new ATOM 258 N ALA A 15 11.367 -8.084 15.691 1.00 25.00 N ATOM 259 CA ALA A 15 11.778 -9.468 15.899 1.00 25.00 C ATOM 260 C ALA A 15 12.715 -9.646 17.107 1.00 25.00 C ATOM 261 O ALA A 15 13.071 -10.778 17.452 1.00 25.00 O ATOM 262 CB ALA A 15 12.465 -9.986 14.625 1.00 25.00 C ATOM 0 H ALA A 15 11.851 -7.619 14.923 1.00 25.00 H new ATOM 0 HA ALA A 15 10.879 -10.045 16.116 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.775 -11.020 14.774 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.768 -9.933 13.788 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.340 -9.373 14.408 1.00 25.00 H new ATOM 268 N LYS A 16 13.150 -8.515 17.714 1.00 25.00 N ATOM 269 CA LYS A 16 14.114 -8.470 18.858 1.00 25.00 C ATOM 270 C LYS A 16 13.712 -7.448 19.951 1.00 25.00 C ATOM 271 O LYS A 16 14.418 -6.526 20.319 1.00 25.00 O ATOM 272 CB LYS A 16 15.584 -8.253 18.363 1.00 25.00 C ATOM 273 CG LYS A 16 16.168 -9.502 17.621 1.00 25.00 C ATOM 274 CD LYS A 16 17.710 -9.633 17.772 1.00 25.00 C ATOM 275 CE LYS A 16 18.099 -10.197 19.166 1.00 25.00 C ATOM 276 NZ LYS A 16 19.600 -10.297 19.258 1.00 25.00 N ATOM 0 H LYS A 16 12.840 -7.588 17.422 1.00 25.00 H new ATOM 0 HA LYS A 16 14.069 -9.449 19.336 1.00 25.00 H new ATOM 0 HB2 LYS A 16 15.613 -7.393 17.694 1.00 25.00 H new ATOM 0 HB3 LYS A 16 16.218 -8.015 19.217 1.00 25.00 H new ATOM 0 HG2 LYS A 16 15.693 -10.403 18.009 1.00 25.00 H new ATOM 0 HG3 LYS A 16 15.916 -9.439 16.562 1.00 25.00 H new ATOM 0 HD2 LYS A 16 18.099 -10.288 16.992 1.00 25.00 H new ATOM 0 HD3 LYS A 16 18.175 -8.657 17.630 1.00 25.00 H new ATOM 0 HE2 LYS A 16 17.717 -9.548 19.954 1.00 25.00 H new ATOM 0 HE3 LYS A 16 17.647 -11.178 19.314 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 19.866 -10.674 20.190 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 19.952 -10.932 18.514 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 20.019 -9.353 19.134 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 12.479 -7.739 20.579 1.00 25.00 N