USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 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 0.318 0.838 -0.901 1.00 25.00 N ATOM 2 CA GLY A 1 1.770 0.665 -0.580 1.00 25.00 C ATOM 3 C GLY A 1 2.672 1.772 -1.116 1.00 25.00 C ATOM 4 O GLY A 1 3.309 2.516 -0.404 1.00 25.00 O ATOM 0 H1 GLY A 1 -0.223 0.045 -0.501 1.00 25.00 H new ATOM 0 H2 GLY A 1 -0.024 1.731 -0.492 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.191 0.859 -1.933 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.886 0.611 0.502 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.107 -0.289 -0.985 1.00 25.00 H new ATOM 10 N ILE A 2 2.625 1.951 -2.446 1.00 25.00 N ATOM 11 CA ILE A 2 3.344 3.039 -3.122 1.00 25.00 C ATOM 12 C ILE A 2 2.722 4.355 -2.641 1.00 25.00 C ATOM 13 O ILE A 2 3.415 5.303 -2.299 1.00 25.00 O ATOM 14 CB ILE A 2 3.255 2.922 -4.686 1.00 25.00 C ATOM 15 CG1 ILE A 2 3.877 1.586 -5.152 1.00 25.00 C ATOM 16 CG2 ILE A 2 3.978 4.128 -5.361 1.00 25.00 C ATOM 17 CD1 ILE A 2 3.658 1.253 -6.645 1.00 25.00 C ATOM 0 H ILE A 2 2.093 1.351 -3.076 1.00 25.00 H new ATOM 0 HA ILE A 2 4.405 2.991 -2.875 1.00 25.00 H new ATOM 0 HB ILE A 2 2.206 2.941 -4.983 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.949 1.612 -4.954 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.461 0.778 -4.550 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.908 4.034 -6.445 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.505 5.058 -5.047 1.00 25.00 H new ATOM 0 HG23 ILE A 2 5.027 4.136 -5.064 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.130 0.298 -6.878 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.589 1.190 -6.851 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.100 2.036 -7.261 1.00 25.00 H new ATOM 29 N LEU A 3 1.399 4.355 -2.551 1.00 25.00 N ATOM 30 CA LEU A 3 0.653 5.510 -2.055 1.00 25.00 C ATOM 31 C LEU A 3 1.020 5.800 -0.603 1.00 25.00 C ATOM 32 O LEU A 3 1.211 6.941 -0.225 1.00 25.00 O ATOM 33 CB LEU A 3 -0.857 5.221 -2.188 1.00 25.00 C ATOM 34 CG LEU A 3 -1.897 6.313 -1.828 1.00 25.00 C ATOM 35 CD1 LEU A 3 -2.177 6.387 -0.319 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.519 7.699 -2.369 1.00 25.00 C ATOM 0 H LEU A 3 0.814 3.563 -2.817 1.00 25.00 H new ATOM 0 HA LEU A 3 0.908 6.391 -2.644 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -1.040 4.930 -3.222 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.075 4.351 -1.568 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.816 6.004 -2.325 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -2.912 7.168 -0.123 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -2.565 5.429 0.027 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -1.253 6.617 0.212 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.284 8.421 -2.085 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -0.560 8.004 -1.951 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.444 7.657 -3.456 1.00 25.00 H new ATOM 48 N SER A 4 1.148 4.762 0.208 1.00 25.00 N ATOM 49 CA SER A 4 1.483 4.933 1.620 1.00 25.00 C ATOM 50 C SER A 4 2.887 5.531 1.784 1.00 25.00 C ATOM 51 O SER A 4 3.110 6.406 2.639 1.00 25.00 O ATOM 52 CB SER A 4 1.414 3.582 2.334 1.00 25.00 C ATOM 53 OG SER A 4 1.658 3.727 3.730 1.00 25.00 O ATOM 0 H SER A 4 1.026 3.792 -0.083 1.00 25.00 H new ATOM 0 HA SER A 4 0.762 5.621 2.062 1.00 25.00 H new ATOM 0 HB2 SER A 4 0.433 3.134 2.178 1.00 25.00 H new ATOM 0 HB3 SER A 4 2.147 2.901 1.902 1.00 25.00 H new ATOM 0 HG SER A 4 1.607 2.850 4.164 1.00 25.00 H new ATOM 59 N SER A 5 3.809 5.091 0.940 1.00 25.00 N ATOM 60 CA SER A 5 5.167 5.619 0.980 1.00 25.00 C ATOM 61 C SER A 5 5.140 7.098 0.634 1.00 25.00 C ATOM 62 O SER A 5 5.687 7.912 1.375 1.00 25.00 O ATOM 63 CB SER A 5 6.059 4.854 -0.004 1.00 25.00 C ATOM 64 OG SER A 5 7.397 5.326 0.067 1.00 25.00 O ATOM 0 H SER A 5 3.646 4.379 0.228 1.00 25.00 H new ATOM 0 HA SER A 5 5.577 5.494 1.982 1.00 25.00 H new ATOM 0 HB2 SER A 5 6.031 3.788 0.223 1.00 25.00 H new ATOM 0 HB3 SER A 5 5.678 4.974 -1.018 1.00 25.00 H new ATOM 0 HG SER A 5 7.954 4.827 -0.566 1.00 25.00 H new ATOM 70 N LEU A 6 4.475 7.452 -0.456 1.00 25.00 N ATOM 71 CA LEU A 6 4.386 8.846 -0.886 1.00 25.00 C ATOM 72 C LEU A 6 3.752 9.713 0.195 1.00 25.00 C ATOM 73 O LEU A 6 4.218 10.822 0.485 1.00 25.00 O ATOM 74 CB LEU A 6 3.542 8.929 -2.166 1.00 25.00 C ATOM 75 CG LEU A 6 4.149 9.737 -3.320 1.00 25.00 C ATOM 76 CD1 LEU A 6 3.306 9.544 -4.580 1.00 25.00 C ATOM 77 CD2 LEU A 6 4.258 11.230 -2.989 1.00 25.00 C ATOM 0 H LEU A 6 3.987 6.793 -1.063 1.00 25.00 H new ATOM 0 HA LEU A 6 5.394 9.215 -1.075 1.00 25.00 H new ATOM 0 HB2 LEU A 6 3.352 7.915 -2.519 1.00 25.00 H new ATOM 0 HB3 LEU A 6 2.575 9.365 -1.913 1.00 25.00 H new ATOM 0 HG LEU A 6 5.161 9.367 -3.486 1.00 25.00 H new ATOM 0 HD11 LEU A 6 3.739 10.119 -5.399 1.00 25.00 H new ATOM 0 HD12 LEU A 6 3.289 8.488 -4.848 1.00 25.00 H new ATOM 0 HD13 LEU A 6 2.289 9.888 -4.393 1.00 25.00 H new ATOM 0 HD21 LEU A 6 4.693 11.760 -3.836 1.00 25.00 H new ATOM 0 HD22 LEU A 6 3.265 11.630 -2.782 1.00 25.00 H new ATOM 0 HD23 LEU A 6 4.893 11.363 -2.113 1.00 25.00 H new ATOM 89 N TRP A 7 2.707 9.191 0.819 1.00 25.00 N ATOM 90 CA TRP A 7 2.008 9.910 1.859 1.00 25.00 C ATOM 91 C TRP A 7 2.942 10.196 3.030 1.00 25.00 C ATOM 92 O TRP A 7 2.991 11.313 3.545 1.00 25.00 O ATOM 93 CB TRP A 7 0.805 9.094 2.330 1.00 25.00 C ATOM 94 CG TRP A 7 -0.117 9.872 3.214 1.00 25.00 C ATOM 95 CD1 TRP A 7 -1.254 10.514 2.843 1.00 25.00 C ATOM 96 CD2 TRP A 7 0.010 10.116 4.628 1.00 25.00 C ATOM 97 NE1 TRP A 7 -1.840 11.150 3.898 1.00 25.00 N ATOM 98 CE2 TRP A 7 -1.086 10.932 5.016 1.00 25.00 C ATOM 99 CE3 TRP A 7 0.953 9.733 5.607 1.00 25.00 C ATOM 100 CZ2 TRP A 7 -1.264 11.383 6.340 1.00 25.00 C ATOM 101 CZ3 TRP A 7 0.779 10.181 6.933 1.00 25.00 C ATOM 102 CH2 TRP A 7 -0.330 11.004 7.285 1.00 25.00 C ATOM 0 H TRP A 7 2.327 8.266 0.618 1.00 25.00 H new ATOM 0 HA TRP A 7 1.660 10.862 1.457 1.00 25.00 H new ATOM 0 HB2 TRP A 7 0.252 8.737 1.461 1.00 25.00 H new ATOM 0 HB3 TRP A 7 1.158 8.213 2.867 1.00 25.00 H new ATOM 0 HD1 TRP A 7 -1.646 10.520 1.837 1.00 25.00 H new ATOM 0 HE1 TRP A 7 -2.699 11.698 3.859 1.00 25.00 H new ATOM 0 HE3 TRP A 7 1.793 9.107 5.345 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 -2.105 12.006 6.607 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 1.495 9.897 7.690 1.00 25.00 H new ATOM 0 HH2 TRP A 7 -0.442 11.337 8.306 1.00 25.00 H new ATOM 113 N LYS A 8 3.705 9.208 3.465 1.00 25.00 N ATOM 114 CA LYS A 8 4.595 9.415 4.607 1.00 25.00 C ATOM 115 C LYS A 8 5.778 10.323 4.282 1.00 25.00 C ATOM 116 O LYS A 8 6.336 10.930 5.186 1.00 25.00 O ATOM 117 CB LYS A 8 5.071 8.095 5.219 1.00 25.00 C ATOM 118 CG LYS A 8 3.985 7.469 6.077 1.00 25.00 C ATOM 119 CD LYS A 8 4.502 6.408 7.026 1.00 25.00 C ATOM 120 CE LYS A 8 3.351 5.917 7.912 1.00 25.00 C ATOM 121 NZ LYS A 8 3.810 4.989 8.994 1.00 25.00 N ATOM 0 H LYS A 8 3.731 8.273 3.059 1.00 25.00 H new ATOM 0 HA LYS A 8 3.993 9.930 5.356 1.00 25.00 H new ATOM 0 HB2 LYS A 8 5.356 7.404 4.425 1.00 25.00 H new ATOM 0 HB3 LYS A 8 5.961 8.270 5.823 1.00 25.00 H new ATOM 0 HG2 LYS A 8 3.492 8.252 6.653 1.00 25.00 H new ATOM 0 HG3 LYS A 8 3.229 7.027 5.428 1.00 25.00 H new ATOM 0 HD2 LYS A 8 4.924 5.575 6.464 1.00 25.00 H new ATOM 0 HD3 LYS A 8 5.303 6.815 7.643 1.00 25.00 H new ATOM 0 HE2 LYS A 8 2.853 6.776 8.362 1.00 25.00 H new ATOM 0 HE3 LYS A 8 2.612 5.409 7.292 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 2.993 4.688 9.563 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 4.262 4.155 8.567 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 4.495 5.479 9.604 1.00 25.00 H new ATOM 135 N LYS A 9 6.146 10.470 3.011 1.00 25.00 N ATOM 136 CA LYS A 9 7.213 11.421 2.648 1.00 25.00 C ATOM 137 C LYS A 9 6.814 12.826 3.077 1.00 25.00 C ATOM 138 O LYS A 9 7.595 13.537 3.692 1.00 25.00 O ATOM 139 CB LYS A 9 7.527 11.440 1.145 1.00 25.00 C ATOM 140 CG LYS A 9 8.063 10.135 0.608 1.00 25.00 C ATOM 141 CD LYS A 9 8.486 10.261 -0.825 1.00 25.00 C ATOM 142 CE LYS A 9 8.997 8.922 -1.358 1.00 25.00 C ATOM 143 NZ LYS A 9 9.742 9.159 -2.624 1.00 25.00 N ATOM 0 H LYS A 9 5.738 9.960 2.227 1.00 25.00 H new ATOM 0 HA LYS A 9 8.112 11.087 3.167 1.00 25.00 H new ATOM 0 HB2 LYS A 9 6.620 11.699 0.599 1.00 25.00 H new ATOM 0 HB3 LYS A 9 8.254 12.227 0.947 1.00 25.00 H new ATOM 0 HG2 LYS A 9 8.912 9.813 1.212 1.00 25.00 H new ATOM 0 HG3 LYS A 9 7.299 9.363 0.696 1.00 25.00 H new ATOM 0 HD2 LYS A 9 7.645 10.601 -1.429 1.00 25.00 H new ATOM 0 HD3 LYS A 9 9.268 11.015 -0.914 1.00 25.00 H new ATOM 0 HE2 LYS A 9 9.646 8.446 -0.622 1.00 25.00 H new ATOM 0 HE3 LYS A 9 8.163 8.243 -1.533 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 10.094 8.253 -2.995 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 9.108 9.596 -3.323 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 10.545 9.793 -2.440 1.00 25.00 H new ATOM 157 N LEU A 10 5.577 13.210 2.793 1.00 25.00 N ATOM 158 CA LEU A 10 5.086 14.544 3.187 1.00 25.00 C ATOM 159 C LEU A 10 5.015 14.647 4.719 1.00 25.00 C ATOM 160 O LEU A 10 5.256 15.698 5.301 1.00 25.00 O ATOM 161 CB LEU A 10 3.716 14.853 2.526 1.00 25.00 C ATOM 162 CG LEU A 10 2.405 14.514 3.270 1.00 25.00 C ATOM 163 CD1 LEU A 10 1.888 15.716 4.064 1.00 25.00 C ATOM 164 CD2 LEU A 10 1.329 14.054 2.295 1.00 25.00 C ATOM 0 H LEU A 10 4.896 12.634 2.299 1.00 25.00 H new ATOM 0 HA LEU A 10 5.789 15.296 2.829 1.00 25.00 H new ATOM 0 HB2 LEU A 10 3.696 15.920 2.305 1.00 25.00 H new ATOM 0 HB3 LEU A 10 3.691 14.329 1.571 1.00 25.00 H new ATOM 0 HG LEU A 10 2.630 13.705 3.964 1.00 25.00 H new ATOM 0 HD11 LEU A 10 0.965 15.444 4.576 1.00 25.00 H new ATOM 0 HD12 LEU A 10 2.635 16.015 4.799 1.00 25.00 H new ATOM 0 HD13 LEU A 10 1.695 16.546 3.384 1.00 25.00 H new ATOM 0 HD21 LEU A 10 0.416 13.821 2.844 1.00 25.00 H new ATOM 0 HD22 LEU A 10 1.127 14.847 1.575 1.00 25.00 H new ATOM 0 HD23 LEU A 10 1.672 13.164 1.768 1.00 25.00 H new ATOM 176 N LYS A 11 4.700 13.538 5.381 1.00 25.00 N ATOM 177 CA LYS A 11 4.583 13.539 6.836 1.00 25.00 C ATOM 178 C LYS A 11 5.931 13.796 7.511 1.00 25.00 C ATOM 179 O LYS A 11 5.993 14.410 8.574 1.00 25.00 O ATOM 180 CB LYS A 11 3.981 12.216 7.314 1.00 25.00 C ATOM 181 CG LYS A 11 3.503 12.212 8.770 1.00 25.00 C ATOM 182 CD LYS A 11 2.381 13.236 9.019 1.00 25.00 C ATOM 183 CE LYS A 11 1.899 13.184 10.457 1.00 25.00 C ATOM 184 NZ LYS A 11 0.829 14.214 10.715 1.00 25.00 N ATOM 0 H LYS A 11 4.523 12.636 4.939 1.00 25.00 H new ATOM 0 HA LYS A 11 3.918 14.355 7.120 1.00 25.00 H new ATOM 0 HB2 LYS A 11 3.139 11.963 6.670 1.00 25.00 H new ATOM 0 HB3 LYS A 11 4.725 11.429 7.189 1.00 25.00 H new ATOM 0 HG2 LYS A 11 3.147 11.215 9.030 1.00 25.00 H new ATOM 0 HG3 LYS A 11 4.345 12.431 9.427 1.00 25.00 H new ATOM 0 HD2 LYS A 11 2.743 14.238 8.790 1.00 25.00 H new ATOM 0 HD3 LYS A 11 1.547 13.037 8.346 1.00 25.00 H new ATOM 0 HE2 LYS A 11 1.510 12.190 10.676 1.00 25.00 H new ATOM 0 HE3 LYS A 11 2.739 13.353 11.130 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 0.520 14.153 11.706 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 1.209 15.164 10.528 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 0.018 14.037 10.088 1.00 25.00 H new ATOM 198 N LYS A 12 7.011 13.376 6.869 1.00 25.00 N ATOM 199 CA LYS A 12 8.358 13.628 7.402 1.00 25.00 C ATOM 200 C LYS A 12 8.657 15.115 7.468 1.00 25.00 C ATOM 201 O LYS A 12 9.337 15.548 8.376 1.00 25.00 O ATOM 202 CB LYS A 12 9.437 12.973 6.532 1.00 25.00 C ATOM 203 CG LYS A 12 9.528 11.451 6.669 1.00 25.00 C ATOM 204 CD LYS A 12 10.668 10.879 5.814 1.00 25.00 C ATOM 205 CE LYS A 12 12.056 11.242 6.384 1.00 25.00 C ATOM 206 NZ LYS A 12 13.162 10.699 5.520 1.00 25.00 N ATOM 0 H LYS A 12 6.991 12.864 5.987 1.00 25.00 H new ATOM 0 HA LYS A 12 8.375 13.198 8.403 1.00 25.00 H new ATOM 0 HB2 LYS A 12 9.243 13.220 5.488 1.00 25.00 H new ATOM 0 HB3 LYS A 12 10.404 13.406 6.788 1.00 25.00 H new ATOM 0 HG2 LYS A 12 9.688 11.187 7.714 1.00 25.00 H new ATOM 0 HG3 LYS A 12 8.583 11.000 6.367 1.00 25.00 H new ATOM 0 HD2 LYS A 12 10.571 9.795 5.759 1.00 25.00 H new ATOM 0 HD3 LYS A 12 10.583 11.259 4.796 1.00 25.00 H new ATOM 0 HE2 LYS A 12 12.149 12.325 6.458 1.00 25.00 H new ATOM 0 HE3 LYS A 12 12.152 10.844 7.394 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 14.082 10.959 5.929 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 13.086 9.663 5.470 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 13.083 11.099 4.563 1.00 25.00 H new ATOM 220 N ILE A 13 8.149 15.883 6.518 1.00 25.00 N ATOM 221 CA ILE A 13 8.415 17.326 6.457 1.00 25.00 C ATOM 222 C ILE A 13 7.833 18.021 7.695 1.00 25.00 C ATOM 223 O ILE A 13 8.397 18.969 8.225 1.00 25.00 O ATOM 224 CB ILE A 13 7.791 17.953 5.169 1.00 25.00 C ATOM 225 CG1 ILE A 13 8.215 17.162 3.909 1.00 25.00 C ATOM 226 CG2 ILE A 13 8.190 19.445 5.024 1.00 25.00 C ATOM 227 CD1 ILE A 13 9.765 17.054 3.658 1.00 25.00 C ATOM 0 H ILE A 13 7.546 15.537 5.771 1.00 25.00 H new ATOM 0 HA ILE A 13 9.495 17.470 6.430 1.00 25.00 H new ATOM 0 HB ILE A 13 6.707 17.896 5.266 1.00 25.00 H new ATOM 0 HG12 ILE A 13 7.807 16.154 3.981 1.00 25.00 H new ATOM 0 HG13 ILE A 13 7.757 17.630 3.038 1.00 25.00 H new ATOM 0 HG21 ILE A 13 7.742 19.855 4.119 1.00 25.00 H new ATOM 0 HG22 ILE A 13 7.834 20.003 5.890 1.00 25.00 H new ATOM 0 HG23 ILE A 13 9.275 19.527 4.961 1.00 25.00 H new ATOM 0 HD11 ILE A 13 9.947 16.480 2.750 1.00 25.00 H new ATOM 0 HD12 ILE A 13 10.186 18.053 3.546 1.00 25.00 H new ATOM 0 HD13 ILE A 13 10.237 16.554 4.504 1.00 25.00 H new ATOM 239 N ILE A 14 6.705 17.506 8.170 1.00 25.00 N ATOM 240 CA ILE A 14 6.042 18.044 9.359 1.00 25.00 C ATOM 241 C ILE A 14 6.822 17.626 10.623 1.00 25.00 C ATOM 242 O ILE A 14 6.849 18.334 11.627 1.00 25.00 O ATOM 243 CB ILE A 14 4.566 17.516 9.445 1.00 25.00 C ATOM 244 CG1 ILE A 14 3.785 17.798 8.131 1.00 25.00 C ATOM 245 CG2 ILE A 14 3.828 18.151 10.650 1.00 25.00 C ATOM 246 CD1 ILE A 14 3.680 19.279 7.701 1.00 25.00 C ATOM 0 H ILE A 14 6.225 16.711 7.749 1.00 25.00 H new ATOM 0 HA ILE A 14 6.022 19.132 9.290 1.00 25.00 H new ATOM 0 HB ILE A 14 4.611 16.436 9.587 1.00 25.00 H new ATOM 0 HG12 ILE A 14 4.260 17.240 7.324 1.00 25.00 H new ATOM 0 HG13 ILE A 14 2.776 17.401 8.241 1.00 25.00 H new ATOM 0 HG21 ILE A 14 2.807 17.772 10.692 1.00 25.00 H new ATOM 0 HG22 ILE A 14 4.349 17.894 11.572 1.00 25.00 H new ATOM 0 HG23 ILE A 14 3.808 19.235 10.535 1.00 25.00 H new ATOM 0 HD11 ILE A 14 3.114 19.349 6.772 1.00 25.00 H new ATOM 0 HD12 ILE A 14 3.172 19.849 8.479 1.00 25.00 H new ATOM 0 HD13 ILE A 14 4.680 19.685 7.548 1.00 25.00 H new ATOM 258 N ALA A 15 7.436 16.451 10.562 1.00 25.00 N ATOM 259 CA ALA A 15 8.176 15.892 11.691 1.00 25.00 C ATOM 260 C ALA A 15 9.592 16.477 11.878 1.00 25.00 C ATOM 261 O ALA A 15 10.095 16.530 13.015 1.00 25.00 O ATOM 262 CB ALA A 15 8.263 14.364 11.528 1.00 25.00 C ATOM 0 H ALA A 15 7.436 15.859 9.732 1.00 25.00 H new ATOM 0 HA ALA A 15 7.622 16.166 12.589 1.00 25.00 H new ATOM 0 HB1 ALA A 15 8.814 13.939 12.367 1.00 25.00 H new ATOM 0 HB2 ALA A 15 7.258 13.943 11.504 1.00 25.00 H new ATOM 0 HB3 ALA A 15 8.779 14.126 10.598 1.00 25.00 H new ATOM 268 N LYS A 16 10.280 16.827 10.764 1.00 25.00 N ATOM 269 CA LYS A 16 11.711 17.297 10.760 1.00 25.00 C ATOM 270 C LYS A 16 12.046 18.212 9.573 1.00 25.00 C ATOM 271 O LYS A 16 12.487 19.330 9.718 1.00 25.00 O ATOM 272 CB LYS A 16 12.688 16.080 10.844 1.00 25.00 C ATOM 273 CG LYS A 16 14.113 16.527 11.268 1.00 25.00 C ATOM 274 CD LYS A 16 15.150 15.399 11.025 1.00 25.00 C ATOM 275 CE LYS A 16 16.569 15.859 11.429 1.00 25.00 C ATOM 276 NZ LYS A 16 17.566 14.806 11.029 1.00 25.00 N ATOM 0 H LYS A 16 9.867 16.795 9.832 1.00 25.00 H new ATOM 0 HA LYS A 16 11.844 17.912 11.650 1.00 25.00 H new ATOM 0 HB2 LYS A 16 12.305 15.353 11.560 1.00 25.00 H new ATOM 0 HB3 LYS A 16 12.734 15.581 9.876 1.00 25.00 H new ATOM 0 HG2 LYS A 16 14.400 17.416 10.706 1.00 25.00 H new ATOM 0 HG3 LYS A 16 14.112 16.803 12.323 1.00 25.00 H new ATOM 0 HD2 LYS A 16 14.873 14.515 11.599 1.00 25.00 H new ATOM 0 HD3 LYS A 16 15.142 15.112 9.973 1.00 25.00 H new ATOM 0 HE2 LYS A 16 16.809 16.806 10.945 1.00 25.00 H new ATOM 0 HE3 LYS A 16 16.616 16.031 12.504 1.00 25.00 H new ATOM 0 HZ1 LYS A 16 18.522 15.113 11.300 1.00 25.00 H new ATOM 0 HZ2 LYS A 16 17.340 13.913 11.511 1.00 25.00 H new ATOM 0 HZ3 LYS A 16 17.526 14.664 10.000 1.00 25.00 H new TER 290 LYS A 16 HETATM 291 N NH2 A 101 11.893 17.646 8.291 1.00 25.00 N