USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 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 1 LYS N :NH3+ -172:sc= -0.293 (180deg=-0.489) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -160:sc= -0.0602 (180deg=-0.405) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= -0.079 (180deg=-0.415) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.385 X(o=-0.39,f=-0.85) USER MOD Single : A 17 THR OG1 : rot -37:sc= 1.17 USER MOD Single : A 18 ASN : amide:sc= -0.168 K(o=-0.17,f=-1.7!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.533 (180deg=-0.988) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.417 -18.419 15.872 1.00 13.00 N ATOM 2 CA LYS A 1 -10.652 -18.421 14.631 1.00 3.51 C ATOM 3 C LYS A 1 -9.542 -19.466 14.678 1.00 72.24 C ATOM 4 O LYS A 1 -9.178 -19.954 15.748 1.00 14.41 O ATOM 5 CB LYS A 1 -10.052 -17.036 14.376 1.00 3.13 C ATOM 6 CG LYS A 1 -11.034 -15.898 14.594 1.00 3.13 C ATOM 7 CD LYS A 1 -10.914 -15.319 15.994 1.00 50.51 C ATOM 8 CE LYS A 1 -12.278 -14.987 16.578 1.00 15.24 C ATOM 9 NZ LYS A 1 -12.864 -13.765 15.961 1.00 0.53 N ATOM 0 H1 LYS A 1 -12.246 -17.800 15.768 1.00 13.00 H new ATOM 0 H2 LYS A 1 -11.732 -19.386 16.087 1.00 13.00 H new ATOM 0 H3 LYS A 1 -10.819 -18.069 16.648 1.00 13.00 H new ATOM 0 HA LYS A 1 -11.330 -18.673 13.816 1.00 3.51 H new ATOM 0 HB2 LYS A 1 -9.194 -16.895 15.033 1.00 3.13 H new ATOM 0 HB3 LYS A 1 -9.681 -16.993 13.352 1.00 3.13 H new ATOM 0 HG2 LYS A 1 -10.853 -15.114 13.858 1.00 3.13 H new ATOM 0 HG3 LYS A 1 -12.050 -16.257 14.434 1.00 3.13 H new ATOM 0 HD2 LYS A 1 -10.404 -16.032 16.641 1.00 50.51 H new ATOM 0 HD3 LYS A 1 -10.300 -14.419 15.965 1.00 50.51 H new ATOM 0 HE2 LYS A 1 -12.953 -15.830 16.426 1.00 15.24 H new ATOM 0 HE3 LYS A 1 -12.186 -14.842 17.654 1.00 15.24 H new ATOM 0 HZ1 LYS A 1 -13.793 -13.573 16.386 1.00 0.53 H new ATOM 0 HZ2 LYS A 1 -12.233 -12.955 16.128 1.00 0.53 H new ATOM 0 HZ3 LYS A 1 -12.975 -13.912 14.938 1.00 0.53 H new ATOM 23 N LYS A 2 -9.007 -19.806 13.510 1.00 23.21 N ATOM 24 CA LYS A 2 -7.936 -20.792 13.417 1.00 74.02 C ATOM 25 C LYS A 2 -6.907 -20.380 12.369 1.00 2.15 C ATOM 26 O LYS A 2 -7.261 -19.938 11.276 1.00 24.01 O ATOM 27 CB LYS A 2 -8.511 -22.167 13.069 1.00 24.33 C ATOM 28 CG LYS A 2 -7.707 -23.324 13.638 1.00 2.44 C ATOM 29 CD LYS A 2 -8.374 -23.914 14.869 1.00 21.13 C ATOM 30 CE LYS A 2 -8.000 -23.147 16.128 1.00 25.03 C ATOM 31 NZ LYS A 2 -6.561 -23.315 16.473 1.00 23.41 N ATOM 0 H LYS A 2 -9.297 -19.413 12.615 1.00 23.21 H new ATOM 0 HA LYS A 2 -7.440 -20.846 14.386 1.00 74.02 H new ATOM 0 HB2 LYS A 2 -9.534 -22.229 13.441 1.00 24.33 H new ATOM 0 HB3 LYS A 2 -8.559 -22.268 11.985 1.00 24.33 H new ATOM 0 HG2 LYS A 2 -7.593 -24.098 12.879 1.00 2.44 H new ATOM 0 HG3 LYS A 2 -6.705 -22.980 13.895 1.00 2.44 H new ATOM 0 HD2 LYS A 2 -9.456 -23.898 14.740 1.00 21.13 H new ATOM 0 HD3 LYS A 2 -8.081 -24.958 14.977 1.00 21.13 H new ATOM 0 HE2 LYS A 2 -8.218 -22.088 15.987 1.00 25.03 H new ATOM 0 HE3 LYS A 2 -8.615 -23.491 16.959 1.00 25.03 H new ATOM 0 HZ1 LYS A 2 -6.415 -23.080 17.476 1.00 23.41 H new ATOM 0 HZ2 LYS A 2 -6.276 -24.301 16.303 1.00 23.41 H new ATOM 0 HZ3 LYS A 2 -5.986 -22.681 15.882 1.00 23.41 H new ATOM 45 N LYS A 3 -5.631 -20.529 12.710 1.00 51.50 N ATOM 46 CA LYS A 3 -4.549 -20.175 11.799 1.00 53.33 C ATOM 47 C LYS A 3 -4.620 -21.006 10.522 1.00 65.31 C ATOM 48 O LYS A 3 -5.496 -21.857 10.370 1.00 35.10 O ATOM 49 CB LYS A 3 -3.194 -20.379 12.479 1.00 30.54 C ATOM 50 CG LYS A 3 -2.419 -19.090 12.691 1.00 30.54 C ATOM 51 CD LYS A 3 -1.592 -19.140 13.965 1.00 31.22 C ATOM 52 CE LYS A 3 -1.181 -17.747 14.418 1.00 61.45 C ATOM 53 NZ LYS A 3 -0.833 -17.714 15.865 1.00 64.50 N ATOM 0 H LYS A 3 -5.321 -20.893 13.611 1.00 51.50 H new ATOM 0 HA LYS A 3 -4.660 -19.124 11.534 1.00 53.33 H new ATOM 0 HB2 LYS A 3 -3.350 -20.862 13.444 1.00 30.54 H new ATOM 0 HB3 LYS A 3 -2.593 -21.059 11.876 1.00 30.54 H new ATOM 0 HG2 LYS A 3 -1.764 -18.914 11.838 1.00 30.54 H new ATOM 0 HG3 LYS A 3 -3.113 -18.251 12.739 1.00 30.54 H new ATOM 0 HD2 LYS A 3 -2.166 -19.626 14.754 1.00 31.22 H new ATOM 0 HD3 LYS A 3 -0.702 -19.747 13.799 1.00 31.22 H new ATOM 0 HE2 LYS A 3 -0.326 -17.412 13.831 1.00 61.45 H new ATOM 0 HE3 LYS A 3 -1.994 -17.048 14.224 1.00 61.45 H new ATOM 0 HZ1 LYS A 3 -0.559 -16.748 16.134 1.00 64.50 H new ATOM 0 HZ2 LYS A 3 -1.657 -18.009 16.427 1.00 64.50 H new ATOM 0 HZ3 LYS A 3 -0.040 -18.362 16.046 1.00 64.50 H new ATOM 67 N LYS A 4 -3.690 -20.756 9.606 1.00 24.14 N ATOM 68 CA LYS A 4 -3.644 -21.483 8.343 1.00 25.14 C ATOM 69 C LYS A 4 -4.959 -21.340 7.585 1.00 72.00 C ATOM 70 O LYS A 4 -5.843 -22.191 7.689 1.00 25.24 O ATOM 71 CB LYS A 4 -3.345 -22.963 8.594 1.00 72.03 C ATOM 72 CG LYS A 4 -2.190 -23.197 9.552 1.00 35.12 C ATOM 73 CD LYS A 4 -1.672 -24.622 9.463 1.00 64.43 C ATOM 74 CE LYS A 4 -0.178 -24.655 9.178 1.00 41.04 C ATOM 75 NZ LYS A 4 0.499 -25.771 9.894 1.00 63.10 N ATOM 0 H LYS A 4 -2.957 -20.055 9.715 1.00 24.14 H new ATOM 0 HA LYS A 4 -2.847 -21.056 7.735 1.00 25.14 H new ATOM 0 HB2 LYS A 4 -4.239 -23.443 8.992 1.00 72.03 H new ATOM 0 HB3 LYS A 4 -3.121 -23.446 7.643 1.00 72.03 H new ATOM 0 HG2 LYS A 4 -1.382 -22.501 9.327 1.00 35.12 H new ATOM 0 HG3 LYS A 4 -2.514 -22.990 10.572 1.00 35.12 H new ATOM 0 HD2 LYS A 4 -1.877 -25.144 10.398 1.00 64.43 H new ATOM 0 HD3 LYS A 4 -2.205 -25.156 8.676 1.00 64.43 H new ATOM 0 HE2 LYS A 4 -0.015 -24.760 8.105 1.00 41.04 H new ATOM 0 HE3 LYS A 4 0.270 -23.707 9.477 1.00 41.04 H new ATOM 0 HZ1 LYS A 4 1.515 -25.759 9.674 1.00 63.10 H new ATOM 0 HZ2 LYS A 4 0.366 -25.657 10.919 1.00 63.10 H new ATOM 0 HZ3 LYS A 4 0.090 -26.677 9.590 1.00 63.10 H new ATOM 89 N ASP A 5 -5.082 -20.260 6.821 1.00 31.03 N ATOM 90 CA ASP A 5 -6.289 -20.007 6.043 1.00 32.20 C ATOM 91 C ASP A 5 -6.066 -18.873 5.048 1.00 53.14 C ATOM 92 O ASP A 5 -5.206 -18.015 5.249 1.00 31.40 O ATOM 93 CB ASP A 5 -7.457 -19.667 6.970 1.00 53.11 C ATOM 94 CG ASP A 5 -8.291 -20.883 7.321 1.00 75.24 C ATOM 95 OD1 ASP A 5 -8.538 -21.714 6.421 1.00 51.44 O ATOM 96 OD2 ASP A 5 -8.697 -21.005 8.495 1.00 30.41 O ATOM 0 H ASP A 5 -4.360 -19.546 6.724 1.00 31.03 H new ATOM 0 HA ASP A 5 -6.529 -20.913 5.486 1.00 32.20 H new ATOM 0 HB2 ASP A 5 -7.072 -19.218 7.885 1.00 53.11 H new ATOM 0 HB3 ASP A 5 -8.091 -18.921 6.492 1.00 53.11 H new ATOM 101 N LYS A 6 -6.846 -18.875 3.972 1.00 53.20 N ATOM 102 CA LYS A 6 -6.736 -17.847 2.944 1.00 5.31 C ATOM 103 C LYS A 6 -6.931 -16.457 3.541 1.00 14.23 C ATOM 104 O LYS A 6 -6.279 -15.497 3.131 1.00 63.32 O ATOM 105 CB LYS A 6 -7.766 -18.088 1.839 1.00 70.32 C ATOM 106 CG LYS A 6 -9.179 -18.289 2.358 1.00 31.41 C ATOM 107 CD LYS A 6 -10.114 -17.196 1.868 1.00 31.34 C ATOM 108 CE LYS A 6 -10.236 -17.205 0.352 1.00 3.22 C ATOM 109 NZ LYS A 6 -10.574 -18.558 -0.169 1.00 54.14 N ATOM 0 H LYS A 6 -7.562 -19.578 3.789 1.00 53.20 H new ATOM 0 HA LYS A 6 -5.735 -17.903 2.517 1.00 5.31 H new ATOM 0 HB2 LYS A 6 -7.757 -17.240 1.154 1.00 70.32 H new ATOM 0 HB3 LYS A 6 -7.471 -18.966 1.264 1.00 70.32 H new ATOM 0 HG2 LYS A 6 -9.552 -19.260 2.034 1.00 31.41 H new ATOM 0 HG3 LYS A 6 -9.169 -18.299 3.448 1.00 31.41 H new ATOM 0 HD2 LYS A 6 -11.099 -17.332 2.314 1.00 31.34 H new ATOM 0 HD3 LYS A 6 -9.745 -16.225 2.199 1.00 31.34 H new ATOM 0 HE2 LYS A 6 -11.004 -16.495 0.045 1.00 3.22 H new ATOM 0 HE3 LYS A 6 -9.298 -16.870 -0.090 1.00 3.22 H new ATOM 0 HZ1 LYS A 6 -10.879 -18.482 -1.160 1.00 54.14 H new ATOM 0 HZ2 LYS A 6 -9.736 -19.172 -0.111 1.00 54.14 H new ATOM 0 HZ3 LYS A 6 -11.343 -18.967 0.400 1.00 54.14 H new ATOM 123 N TRP A 7 -7.832 -16.357 4.512 1.00 20.02 N ATOM 124 CA TRP A 7 -8.112 -15.084 5.167 1.00 40.03 C ATOM 125 C TRP A 7 -6.986 -14.704 6.122 1.00 50.21 C ATOM 126 O TRP A 7 -6.630 -13.532 6.240 1.00 4.13 O ATOM 127 CB TRP A 7 -9.438 -15.158 5.926 1.00 60.05 C ATOM 128 CG TRP A 7 -10.620 -15.396 5.035 1.00 64.22 C ATOM 129 CD1 TRP A 7 -11.569 -16.368 5.175 1.00 41.11 C ATOM 130 CD2 TRP A 7 -10.976 -14.650 3.866 1.00 62.21 C ATOM 131 NE1 TRP A 7 -12.494 -16.271 4.163 1.00 1.14 N ATOM 132 CE2 TRP A 7 -12.153 -15.225 3.348 1.00 40.43 C ATOM 133 CE3 TRP A 7 -10.416 -13.552 3.208 1.00 53.33 C ATOM 134 CZ2 TRP A 7 -12.777 -14.737 2.203 1.00 72.14 C ATOM 135 CZ3 TRP A 7 -11.037 -13.069 2.071 1.00 22.32 C ATOM 136 CH2 TRP A 7 -12.208 -13.661 1.578 1.00 4.23 C ATOM 0 H TRP A 7 -8.381 -17.142 4.863 1.00 20.02 H new ATOM 0 HA TRP A 7 -8.185 -14.316 4.397 1.00 40.03 H new ATOM 0 HB2 TRP A 7 -9.382 -15.958 6.664 1.00 60.05 H new ATOM 0 HB3 TRP A 7 -9.587 -14.228 6.474 1.00 60.05 H new ATOM 0 HD1 TRP A 7 -11.590 -17.104 5.965 1.00 41.11 H new ATOM 0 HE1 TRP A 7 -13.303 -16.880 4.039 1.00 1.14 H new ATOM 0 HE3 TRP A 7 -9.514 -13.089 3.581 1.00 53.33 H new ATOM 0 HZ2 TRP A 7 -13.679 -15.192 1.821 1.00 72.14 H new ATOM 0 HZ3 TRP A 7 -10.613 -12.221 1.554 1.00 22.32 H new ATOM 0 HH2 TRP A 7 -12.670 -13.260 0.688 1.00 4.23 H new ATOM 147 N ALA A 8 -6.430 -15.701 6.801 1.00 64.51 N ATOM 148 CA ALA A 8 -5.342 -15.471 7.744 1.00 53.21 C ATOM 149 C ALA A 8 -4.145 -14.826 7.054 1.00 0.21 C ATOM 150 O ALA A 8 -3.494 -13.945 7.615 1.00 2.42 O ATOM 151 CB ALA A 8 -4.932 -16.778 8.406 1.00 44.22 C ATOM 0 H ALA A 8 -6.715 -16.677 6.716 1.00 64.51 H new ATOM 0 HA ALA A 8 -5.698 -14.784 8.512 1.00 53.21 H new ATOM 0 HB1 ALA A 8 -4.119 -16.591 9.107 1.00 44.22 H new ATOM 0 HB2 ALA A 8 -5.784 -17.198 8.941 1.00 44.22 H new ATOM 0 HB3 ALA A 8 -4.599 -17.483 7.644 1.00 44.22 H new ATOM 157 N SER A 9 -3.860 -15.271 5.835 1.00 62.14 N ATOM 158 CA SER A 9 -2.737 -14.740 5.070 1.00 34.01 C ATOM 159 C SER A 9 -3.026 -13.319 4.597 1.00 13.52 C ATOM 160 O SER A 9 -2.116 -12.500 4.462 1.00 52.43 O ATOM 161 CB SER A 9 -2.441 -15.639 3.868 1.00 23.03 C ATOM 162 OG SER A 9 -1.182 -15.328 3.297 1.00 42.20 O ATOM 0 H SER A 9 -4.391 -15.998 5.355 1.00 62.14 H new ATOM 0 HA SER A 9 -1.864 -14.717 5.722 1.00 34.01 H new ATOM 0 HB2 SER A 9 -2.455 -16.684 4.179 1.00 23.03 H new ATOM 0 HB3 SER A 9 -3.223 -15.519 3.119 1.00 23.03 H new ATOM 0 HG SER A 9 -1.015 -15.917 2.532 1.00 42.20 H new ATOM 168 N LEU A 10 -4.299 -13.032 4.347 1.00 32.43 N ATOM 169 CA LEU A 10 -4.710 -11.710 3.889 1.00 14.22 C ATOM 170 C LEU A 10 -4.197 -10.624 4.830 1.00 53.15 C ATOM 171 O LEU A 10 -3.946 -9.494 4.410 1.00 23.22 O ATOM 172 CB LEU A 10 -6.235 -11.634 3.788 1.00 21.54 C ATOM 173 CG LEU A 10 -6.795 -10.513 2.912 1.00 31.34 C ATOM 174 CD1 LEU A 10 -8.230 -10.817 2.510 1.00 42.13 C ATOM 175 CD2 LEU A 10 -6.714 -9.178 3.638 1.00 30.33 C ATOM 0 H LEU A 10 -5.064 -13.698 4.454 1.00 32.43 H new ATOM 0 HA LEU A 10 -4.278 -11.544 2.902 1.00 14.22 H new ATOM 0 HB2 LEU A 10 -6.601 -12.586 3.403 1.00 21.54 H new ATOM 0 HB3 LEU A 10 -6.640 -11.519 4.793 1.00 21.54 H new ATOM 0 HG LEU A 10 -6.191 -10.449 2.007 1.00 31.34 H new ATOM 0 HD11 LEU A 10 -8.612 -10.009 1.887 1.00 42.13 H new ATOM 0 HD12 LEU A 10 -8.261 -11.752 1.951 1.00 42.13 H new ATOM 0 HD13 LEU A 10 -8.847 -10.909 3.404 1.00 42.13 H new ATOM 0 HD21 LEU A 10 -7.117 -8.392 3.000 1.00 30.33 H new ATOM 0 HD22 LEU A 10 -7.293 -9.229 4.560 1.00 30.33 H new ATOM 0 HD23 LEU A 10 -5.674 -8.955 3.875 1.00 30.33 H new ATOM 187 N TRP A 11 -4.043 -10.975 6.101 1.00 3.30 N ATOM 188 CA TRP A 11 -3.557 -10.030 7.101 1.00 71.13 C ATOM 189 C TRP A 11 -2.060 -9.788 6.939 1.00 34.43 C ATOM 190 O TRP A 11 -1.566 -8.695 7.211 1.00 34.00 O ATOM 191 CB TRP A 11 -3.854 -10.549 8.509 1.00 44.33 C ATOM 192 CG TRP A 11 -5.187 -11.224 8.625 1.00 42.44 C ATOM 193 CD1 TRP A 11 -5.476 -12.350 9.341 1.00 1.54 C ATOM 194 CD2 TRP A 11 -6.411 -10.816 8.003 1.00 4.13 C ATOM 195 NE1 TRP A 11 -6.806 -12.666 9.203 1.00 22.40 N ATOM 196 CE2 TRP A 11 -7.401 -11.741 8.388 1.00 53.41 C ATOM 197 CE3 TRP A 11 -6.766 -9.759 7.161 1.00 15.14 C ATOM 198 CZ2 TRP A 11 -8.721 -11.639 7.957 1.00 14.35 C ATOM 199 CZ3 TRP A 11 -8.077 -9.659 6.735 1.00 71.42 C ATOM 200 CH2 TRP A 11 -9.042 -10.594 7.134 1.00 61.03 C ATOM 0 H TRP A 11 -4.247 -11.906 6.464 1.00 3.30 H new ATOM 0 HA TRP A 11 -4.076 -9.083 6.954 1.00 71.13 H new ATOM 0 HB2 TRP A 11 -3.073 -11.251 8.802 1.00 44.33 H new ATOM 0 HB3 TRP A 11 -3.814 -9.716 9.211 1.00 44.33 H new ATOM 0 HD1 TRP A 11 -4.764 -12.910 9.929 1.00 1.54 H new ATOM 0 HE1 TRP A 11 -7.274 -13.461 9.638 1.00 22.40 H new ATOM 0 HE3 TRP A 11 -6.029 -9.033 6.849 1.00 15.14 H new ATOM 0 HZ2 TRP A 11 -9.466 -12.360 8.262 1.00 14.35 H new ATOM 0 HZ3 TRP A 11 -8.363 -8.846 6.083 1.00 71.42 H new ATOM 0 HH2 TRP A 11 -10.059 -10.488 6.785 1.00 61.03 H new ATOM 211 N ASN A 12 -1.344 -10.816 6.495 1.00 3.13 N ATOM 212 CA ASN A 12 0.098 -10.714 6.298 1.00 33.12 C ATOM 213 C ASN A 12 0.420 -10.153 4.916 1.00 35.24 C ATOM 214 O ASN A 12 1.490 -9.584 4.700 1.00 33.52 O ATOM 215 CB ASN A 12 0.755 -12.085 6.470 1.00 1.13 C ATOM 216 CG ASN A 12 0.098 -12.908 7.561 1.00 73.51 C ATOM 217 OD1 ASN A 12 -0.188 -14.091 7.374 1.00 20.30 O ATOM 218 ND2 ASN A 12 -0.146 -12.285 8.708 1.00 45.22 N ATOM 0 H ASN A 12 -1.738 -11.728 6.265 1.00 3.13 H new ATOM 0 HA ASN A 12 0.495 -10.031 7.049 1.00 33.12 H new ATOM 0 HB2 ASN A 12 0.704 -12.630 5.527 1.00 1.13 H new ATOM 0 HB3 ASN A 12 1.811 -11.952 6.705 1.00 1.13 H new ATOM 0 HD21 ASN A 12 -0.587 -12.788 9.478 1.00 45.22 H new ATOM 0 HD22 ASN A 12 0.108 -11.303 8.819 1.00 45.22 H new ATOM 225 N TRP A 13 -0.514 -10.317 3.986 1.00 64.13 N ATOM 226 CA TRP A 13 -0.330 -9.827 2.625 1.00 44.45 C ATOM 227 C TRP A 13 -0.732 -8.360 2.515 1.00 31.03 C ATOM 228 O TRP A 13 0.067 -7.515 2.110 1.00 21.45 O ATOM 229 CB TRP A 13 -1.148 -10.667 1.643 1.00 65.13 C ATOM 230 CG TRP A 13 -1.179 -10.098 0.257 1.00 54.14 C ATOM 231 CD1 TRP A 13 -0.106 -9.834 -0.546 1.00 13.53 C ATOM 232 CD2 TRP A 13 -2.342 -9.721 -0.489 1.00 34.43 C ATOM 233 NE1 TRP A 13 -0.532 -9.315 -1.745 1.00 32.31 N ATOM 234 CE2 TRP A 13 -1.900 -9.237 -1.735 1.00 62.33 C ATOM 235 CE3 TRP A 13 -3.715 -9.748 -0.225 1.00 45.03 C ATOM 236 CZ2 TRP A 13 -2.781 -8.784 -2.713 1.00 12.52 C ATOM 237 CZ3 TRP A 13 -4.588 -9.297 -1.196 1.00 50.14 C ATOM 238 CH2 TRP A 13 -4.119 -8.821 -2.428 1.00 52.30 C ATOM 0 H TRP A 13 -1.405 -10.785 4.149 1.00 64.13 H new ATOM 0 HA TRP A 13 0.727 -9.915 2.374 1.00 44.45 H new ATOM 0 HB2 TRP A 13 -0.734 -11.675 1.605 1.00 65.13 H new ATOM 0 HB3 TRP A 13 -2.169 -10.756 2.015 1.00 65.13 H new ATOM 0 HD1 TRP A 13 0.926 -10.008 -0.278 1.00 13.53 H new ATOM 0 HE1 TRP A 13 0.072 -9.034 -2.517 1.00 32.31 H new ATOM 0 HE3 TRP A 13 -4.086 -10.115 0.721 1.00 45.03 H new ATOM 0 HZ2 TRP A 13 -2.421 -8.416 -3.663 1.00 12.52 H new ATOM 0 HZ3 TRP A 13 -5.650 -9.311 -1.002 1.00 50.14 H new ATOM 0 HH2 TRP A 13 -4.827 -8.477 -3.167 1.00 52.30 H new ATOM 249 N PHE A 14 -1.975 -8.063 2.879 1.00 73.40 N ATOM 250 CA PHE A 14 -2.484 -6.698 2.821 1.00 43.21 C ATOM 251 C PHE A 14 -1.606 -5.755 3.639 1.00 22.42 C ATOM 252 O PHE A 14 -1.541 -4.557 3.366 1.00 4.32 O ATOM 253 CB PHE A 14 -3.924 -6.645 3.334 1.00 73.13 C ATOM 254 CG PHE A 14 -4.500 -5.258 3.361 1.00 33.24 C ATOM 255 CD1 PHE A 14 -5.154 -4.743 2.254 1.00 40.03 C ATOM 256 CD2 PHE A 14 -4.388 -4.470 4.495 1.00 4.50 C ATOM 257 CE1 PHE A 14 -5.686 -3.467 2.276 1.00 64.20 C ATOM 258 CE2 PHE A 14 -4.917 -3.193 4.523 1.00 34.43 C ATOM 259 CZ PHE A 14 -5.566 -2.691 3.412 1.00 31.11 C ATOM 0 H PHE A 14 -2.649 -8.750 3.218 1.00 73.40 H new ATOM 0 HA PHE A 14 -2.465 -6.374 1.780 1.00 43.21 H new ATOM 0 HB2 PHE A 14 -4.549 -7.277 2.704 1.00 73.13 H new ATOM 0 HB3 PHE A 14 -3.959 -7.064 4.340 1.00 73.13 H new ATOM 0 HD1 PHE A 14 -5.250 -5.345 1.363 1.00 40.03 H new ATOM 0 HD2 PHE A 14 -3.882 -4.858 5.367 1.00 4.50 H new ATOM 0 HE1 PHE A 14 -6.195 -3.078 1.406 1.00 64.20 H new ATOM 0 HE2 PHE A 14 -4.823 -2.588 5.413 1.00 34.43 H new ATOM 0 HZ PHE A 14 -5.979 -1.693 3.432 1.00 31.11 H new ATOM 269 N ASP A 15 -0.933 -6.306 4.644 1.00 71.25 N ATOM 270 CA ASP A 15 -0.058 -5.516 5.502 1.00 34.22 C ATOM 271 C ASP A 15 0.971 -4.753 4.674 1.00 11.05 C ATOM 272 O ASP A 15 1.381 -3.651 5.039 1.00 12.41 O ATOM 273 CB ASP A 15 0.650 -6.419 6.513 1.00 0.14 C ATOM 274 CG ASP A 15 0.569 -5.879 7.928 1.00 45.13 C ATOM 275 OD1 ASP A 15 -0.478 -6.076 8.580 1.00 45.03 O ATOM 276 OD2 ASP A 15 1.554 -5.260 8.383 1.00 53.01 O ATOM 0 H ASP A 15 -0.977 -7.296 4.884 1.00 71.25 H new ATOM 0 HA ASP A 15 -0.672 -4.794 6.039 1.00 34.22 H new ATOM 0 HB2 ASP A 15 0.206 -7.414 6.481 1.00 0.14 H new ATOM 0 HB3 ASP A 15 1.696 -6.528 6.228 1.00 0.14 H new ATOM 281 N ILE A 16 1.385 -5.347 3.560 1.00 33.13 N ATOM 282 CA ILE A 16 2.366 -4.723 2.681 1.00 12.15 C ATOM 283 C ILE A 16 1.732 -3.614 1.849 1.00 14.44 C ATOM 284 O ILE A 16 2.402 -2.660 1.450 1.00 34.52 O ATOM 285 CB ILE A 16 3.011 -5.753 1.736 1.00 31.50 C ATOM 286 CG1 ILE A 16 3.593 -6.919 2.538 1.00 72.52 C ATOM 287 CG2 ILE A 16 4.090 -5.094 0.891 1.00 42.13 C ATOM 288 CD1 ILE A 16 4.069 -8.067 1.676 1.00 64.43 C ATOM 0 H ILE A 16 1.056 -6.260 3.245 1.00 33.13 H new ATOM 0 HA ILE A 16 3.138 -4.297 3.322 1.00 12.15 H new ATOM 0 HB ILE A 16 2.242 -6.143 1.069 1.00 31.50 H new ATOM 0 HG12 ILE A 16 4.427 -6.556 3.138 1.00 72.52 H new ATOM 0 HG13 ILE A 16 2.837 -7.286 3.232 1.00 72.52 H new ATOM 0 HG21 ILE A 16 4.536 -5.835 0.228 1.00 42.13 H new ATOM 0 HG22 ILE A 16 3.649 -4.294 0.296 1.00 42.13 H new ATOM 0 HG23 ILE A 16 4.859 -4.679 1.542 1.00 42.13 H new ATOM 0 HD11 ILE A 16 4.469 -8.857 2.311 1.00 64.43 H new ATOM 0 HD12 ILE A 16 3.233 -8.457 1.095 1.00 64.43 H new ATOM 0 HD13 ILE A 16 4.848 -7.716 1.000 1.00 64.43 H new ATOM 300 N THR A 17 0.434 -3.743 1.592 1.00 14.40 N ATOM 301 CA THR A 17 -0.292 -2.751 0.808 1.00 34.33 C ATOM 302 C THR A 17 -0.775 -1.602 1.686 1.00 33.52 C ATOM 303 O THR A 17 -1.119 -0.531 1.189 1.00 44.10 O ATOM 304 CB THR A 17 -1.503 -3.379 0.092 1.00 40.44 C ATOM 305 OG1 THR A 17 -2.541 -3.659 1.037 1.00 22.34 O ATOM 306 CG2 THR A 17 -1.103 -4.659 -0.625 1.00 73.34 C ATOM 0 H THR A 17 -0.136 -4.525 1.915 1.00 14.40 H new ATOM 0 HA THR A 17 0.404 -2.367 0.062 1.00 34.33 H new ATOM 0 HB THR A 17 -1.869 -2.667 -0.647 1.00 40.44 H new ATOM 0 HG1 THR A 17 -2.143 -3.969 1.877 1.00 22.34 H new ATOM 0 HG21 THR A 17 -1.974 -5.084 -1.123 1.00 73.34 H new ATOM 0 HG22 THR A 17 -0.334 -4.436 -1.365 1.00 73.34 H new ATOM 0 HG23 THR A 17 -0.713 -5.375 0.099 1.00 73.34 H new ATOM 314 N ASN A 18 -0.798 -1.833 2.995 1.00 74.21 N ATOM 315 CA ASN A 18 -1.239 -0.816 3.943 1.00 75.33 C ATOM 316 C ASN A 18 -0.500 0.498 3.713 1.00 53.50 C ATOM 317 O ASN A 18 -1.119 1.541 3.499 1.00 73.34 O ATOM 318 CB ASN A 18 -1.016 -1.296 5.378 1.00 22.02 C ATOM 319 CG ASN A 18 -1.760 -0.450 6.393 1.00 4.42 C ATOM 320 OD1 ASN A 18 -1.570 0.765 6.463 1.00 31.13 O ATOM 321 ND2 ASN A 18 -2.611 -1.089 7.186 1.00 34.21 N ATOM 0 H ASN A 18 -0.517 -2.715 3.423 1.00 74.21 H new ATOM 0 HA ASN A 18 -2.304 -0.645 3.786 1.00 75.33 H new ATOM 0 HB2 ASN A 18 -1.340 -2.333 5.466 1.00 22.02 H new ATOM 0 HB3 ASN A 18 0.050 -1.275 5.604 1.00 22.02 H new ATOM 0 HD21 ASN A 18 -3.139 -0.572 7.889 1.00 34.21 H new ATOM 0 HD22 ASN A 18 -2.737 -2.097 7.093 1.00 34.21 H new ATOM 328 N TRP A 19 0.826 0.441 3.759 1.00 74.21 N ATOM 329 CA TRP A 19 1.649 1.627 3.555 1.00 5.12 C ATOM 330 C TRP A 19 1.843 1.906 2.069 1.00 45.40 C ATOM 331 O TRP A 19 1.999 3.057 1.659 1.00 51.45 O ATOM 332 CB TRP A 19 3.008 1.452 4.236 1.00 42.44 C ATOM 333 CG TRP A 19 3.956 0.591 3.457 1.00 32.43 C ATOM 334 CD1 TRP A 19 3.767 -0.712 3.091 1.00 1.51 C ATOM 335 CD2 TRP A 19 5.241 0.969 2.952 1.00 54.42 C ATOM 336 NE1 TRP A 19 4.857 -1.165 2.388 1.00 3.13 N ATOM 337 CE2 TRP A 19 5.775 -0.153 2.288 1.00 13.34 C ATOM 338 CE3 TRP A 19 5.991 2.148 2.993 1.00 71.41 C ATOM 339 CZ2 TRP A 19 7.024 -0.129 1.674 1.00 52.11 C ATOM 340 CZ3 TRP A 19 7.231 2.169 2.383 1.00 54.41 C ATOM 341 CH2 TRP A 19 7.737 1.038 1.730 1.00 71.32 C ATOM 0 H TRP A 19 1.354 -0.414 3.936 1.00 74.21 H new ATOM 0 HA TRP A 19 1.134 2.478 4.000 1.00 5.12 H new ATOM 0 HB2 TRP A 19 3.460 2.432 4.387 1.00 42.44 H new ATOM 0 HB3 TRP A 19 2.858 1.014 5.223 1.00 42.44 H new ATOM 0 HD1 TRP A 19 2.890 -1.299 3.321 1.00 1.51 H new ATOM 0 HE1 TRP A 19 4.965 -2.103 2.003 1.00 3.13 H new ATOM 0 HE3 TRP A 19 5.609 3.026 3.492 1.00 71.41 H new ATOM 0 HZ2 TRP A 19 7.417 -1.000 1.171 1.00 52.11 H new ATOM 0 HZ3 TRP A 19 7.820 3.074 2.410 1.00 54.41 H new ATOM 0 HH2 TRP A 19 8.709 1.088 1.261 1.00 71.32 H new ATOM 352 N LEU A 20 1.833 0.848 1.266 1.00 24.03 N ATOM 353 CA LEU A 20 2.008 0.980 -0.176 1.00 70.10 C ATOM 354 C LEU A 20 0.968 1.927 -0.766 1.00 43.21 C ATOM 355 O LEU A 20 1.188 2.528 -1.818 1.00 12.02 O ATOM 356 CB LEU A 20 1.907 -0.390 -0.849 1.00 52.03 C ATOM 357 CG LEU A 20 2.464 -0.482 -2.270 1.00 72.33 C ATOM 358 CD1 LEU A 20 3.974 -0.303 -2.264 1.00 70.03 C ATOM 359 CD2 LEU A 20 2.085 -1.812 -2.906 1.00 42.02 C ATOM 0 H LEU A 20 1.706 -0.111 1.589 1.00 24.03 H new ATOM 0 HA LEU A 20 2.998 1.397 -0.361 1.00 70.10 H new ATOM 0 HB2 LEU A 20 2.429 -1.117 -0.228 1.00 52.03 H new ATOM 0 HB3 LEU A 20 0.858 -0.685 -0.872 1.00 52.03 H new ATOM 0 HG LEU A 20 2.026 0.320 -2.864 1.00 72.33 H new ATOM 0 HD11 LEU A 20 4.353 -0.372 -3.284 1.00 70.03 H new ATOM 0 HD12 LEU A 20 4.223 0.674 -1.849 1.00 70.03 H new ATOM 0 HD13 LEU A 20 4.430 -1.083 -1.654 1.00 70.03 H new ATOM 0 HD21 LEU A 20 2.490 -1.860 -3.917 1.00 42.02 H new ATOM 0 HD22 LEU A 20 2.494 -2.629 -2.312 1.00 42.02 H new ATOM 0 HD23 LEU A 20 0.999 -1.900 -2.945 1.00 42.02 H new ATOM 371 N TRP A 21 -0.162 2.057 -0.081 1.00 71.02 N ATOM 372 CA TRP A 21 -1.235 2.934 -0.537 1.00 32.53 C ATOM 373 C TRP A 21 -0.752 4.376 -0.643 1.00 20.31 C ATOM 374 O TRP A 21 -1.103 5.090 -1.582 1.00 51.31 O ATOM 375 CB TRP A 21 -2.428 2.851 0.417 1.00 12.30 C ATOM 376 CG TRP A 21 -3.608 3.657 -0.037 1.00 20.43 C ATOM 377 CD1 TRP A 21 -4.734 3.187 -0.651 1.00 65.21 C ATOM 378 CD2 TRP A 21 -3.777 5.073 0.087 1.00 73.13 C ATOM 379 NE1 TRP A 21 -5.592 4.226 -0.917 1.00 74.12 N ATOM 380 CE2 TRP A 21 -5.029 5.393 -0.474 1.00 15.25 C ATOM 381 CE3 TRP A 21 -2.994 6.101 0.618 1.00 53.44 C ATOM 382 CZ2 TRP A 21 -5.513 6.698 -0.518 1.00 0.13 C ATOM 383 CZ3 TRP A 21 -3.475 7.396 0.573 1.00 74.03 C ATOM 384 CH2 TRP A 21 -4.725 7.685 0.009 1.00 13.22 C ATOM 0 H TRP A 21 -0.359 1.567 0.792 1.00 71.02 H new ATOM 0 HA TRP A 21 -1.546 2.602 -1.527 1.00 32.53 H new ATOM 0 HB2 TRP A 21 -2.728 1.808 0.523 1.00 12.30 H new ATOM 0 HB3 TRP A 21 -2.120 3.196 1.404 1.00 12.30 H new ATOM 0 HD1 TRP A 21 -4.922 2.151 -0.892 1.00 65.21 H new ATOM 0 HE1 TRP A 21 -6.501 4.142 -1.371 1.00 74.12 H new ATOM 0 HE3 TRP A 21 -2.030 5.888 1.056 1.00 53.44 H new ATOM 0 HZ2 TRP A 21 -6.476 6.923 -0.952 1.00 0.13 H new ATOM 0 HZ3 TRP A 21 -2.878 8.199 0.979 1.00 74.03 H new ATOM 0 HH2 TRP A 21 -5.073 8.707 -0.010 1.00 13.22 H new ATOM 395 N TYR A 22 0.055 4.797 0.324 1.00 13.44 N ATOM 396 CA TYR A 22 0.584 6.156 0.340 1.00 22.11 C ATOM 397 C TYR A 22 1.575 6.367 -0.800 1.00 44.43 C ATOM 398 O TYR A 22 1.608 7.431 -1.419 1.00 43.43 O ATOM 399 CB TYR A 22 1.262 6.446 1.680 1.00 1.02 C ATOM 400 CG TYR A 22 0.811 7.740 2.319 1.00 20.14 C ATOM 401 CD1 TYR A 22 0.608 8.882 1.555 1.00 62.14 C ATOM 402 CD2 TYR A 22 0.587 7.820 3.688 1.00 32.04 C ATOM 403 CE1 TYR A 22 0.197 10.066 2.135 1.00 51.34 C ATOM 404 CE2 TYR A 22 0.174 9.000 4.277 1.00 71.22 C ATOM 405 CZ TYR A 22 -0.019 10.120 3.496 1.00 51.22 C ATOM 406 OH TYR A 22 -0.430 11.298 4.077 1.00 32.32 O ATOM 0 H TYR A 22 0.357 4.217 1.107 1.00 13.44 H new ATOM 0 HA TYR A 22 -0.250 6.845 0.206 1.00 22.11 H new ATOM 0 HB2 TYR A 22 1.061 5.623 2.365 1.00 1.02 H new ATOM 0 HB3 TYR A 22 2.341 6.481 1.532 1.00 1.02 H new ATOM 0 HD1 TYR A 22 0.774 8.843 0.489 1.00 62.14 H new ATOM 0 HD2 TYR A 22 0.738 6.945 4.302 1.00 32.04 H new ATOM 0 HE1 TYR A 22 0.046 10.945 1.526 1.00 51.34 H new ATOM 0 HE2 TYR A 22 0.003 9.045 5.343 1.00 71.22 H new ATOM 0 HH TYR A 22 -0.538 11.167 5.042 1.00 32.32 H new ATOM 416 N ILE A 23 2.381 5.346 -1.072 1.00 51.42 N ATOM 417 CA ILE A 23 3.372 5.419 -2.139 1.00 32.33 C ATOM 418 C ILE A 23 2.739 5.880 -3.447 1.00 13.10 C ATOM 419 O ILE A 23 3.211 6.825 -4.079 1.00 12.41 O ATOM 420 CB ILE A 23 4.056 4.058 -2.365 1.00 22.44 C ATOM 421 CG1 ILE A 23 5.150 3.832 -1.318 1.00 55.02 C ATOM 422 CG2 ILE A 23 4.636 3.983 -3.769 1.00 41.11 C ATOM 423 CD1 ILE A 23 4.617 3.680 0.089 1.00 33.03 C ATOM 0 H ILE A 23 2.367 4.459 -0.569 1.00 51.42 H new ATOM 0 HA ILE A 23 4.121 6.146 -1.825 1.00 32.33 H new ATOM 0 HB ILE A 23 3.309 3.271 -2.259 1.00 22.44 H new ATOM 0 HG12 ILE A 23 5.716 2.938 -1.582 1.00 55.02 H new ATOM 0 HG13 ILE A 23 5.847 4.670 -1.345 1.00 55.02 H new ATOM 0 HG21 ILE A 23 5.116 3.015 -3.913 1.00 41.11 H new ATOM 0 HG22 ILE A 23 3.836 4.104 -4.500 1.00 41.11 H new ATOM 0 HG23 ILE A 23 5.372 4.776 -3.902 1.00 41.11 H new ATOM 0 HD11 ILE A 23 5.447 3.523 0.778 1.00 33.03 H new ATOM 0 HD12 ILE A 23 4.076 4.583 0.373 1.00 33.03 H new ATOM 0 HD13 ILE A 23 3.943 2.824 0.132 1.00 33.03 H new ATOM 435 N LYS A 24 1.665 5.208 -3.848 1.00 22.52 N ATOM 436 CA LYS A 24 0.963 5.549 -5.079 1.00 44.14 C ATOM 437 C LYS A 24 0.581 7.026 -5.096 1.00 62.32 C ATOM 438 O LYS A 24 0.533 7.653 -6.155 1.00 73.12 O ATOM 439 CB LYS A 24 -0.290 4.685 -5.233 1.00 14.14 C ATOM 440 CG LYS A 24 -0.222 3.715 -6.399 1.00 43.15 C ATOM 441 CD LYS A 24 0.898 2.704 -6.219 1.00 30.11 C ATOM 442 CE LYS A 24 0.532 1.645 -5.189 1.00 44.55 C ATOM 443 NZ LYS A 24 1.411 0.447 -5.290 1.00 2.44 N ATOM 0 H LYS A 24 1.262 4.423 -3.337 1.00 22.52 H new ATOM 0 HA LYS A 24 1.634 5.356 -5.916 1.00 44.14 H new ATOM 0 HB2 LYS A 24 -0.448 4.123 -4.313 1.00 14.14 H new ATOM 0 HB3 LYS A 24 -1.155 5.335 -5.362 1.00 14.14 H new ATOM 0 HG2 LYS A 24 -1.174 3.192 -6.494 1.00 43.15 H new ATOM 0 HG3 LYS A 24 -0.068 4.268 -7.325 1.00 43.15 H new ATOM 0 HD2 LYS A 24 1.114 2.225 -7.174 1.00 30.11 H new ATOM 0 HD3 LYS A 24 1.807 3.218 -5.907 1.00 30.11 H new ATOM 0 HE2 LYS A 24 0.610 2.069 -4.188 1.00 44.55 H new ATOM 0 HE3 LYS A 24 -0.507 1.346 -5.329 1.00 44.55 H new ATOM 0 HZ1 LYS A 24 0.977 -0.346 -4.777 1.00 2.44 H new ATOM 0 HZ2 LYS A 24 1.531 0.188 -6.290 1.00 2.44 H new ATOM 0 HZ3 LYS A 24 2.340 0.662 -4.874 1.00 2.44 H new ATOM 457 N LEU A 25 0.312 7.576 -3.917 1.00 70.24 N ATOM 458 CA LEU A 25 -0.064 8.980 -3.796 1.00 54.04 C ATOM 459 C LEU A 25 1.160 9.883 -3.907 1.00 54.44 C ATOM 460 O LEU A 25 1.061 11.029 -4.347 1.00 52.05 O ATOM 461 CB LEU A 25 -0.774 9.225 -2.464 1.00 11.23 C ATOM 462 CG LEU A 25 -2.298 9.106 -2.483 1.00 55.21 C ATOM 463 CD1 LEU A 25 -2.911 10.228 -3.308 1.00 21.42 C ATOM 464 CD2 LEU A 25 -2.721 7.749 -3.028 1.00 4.42 C ATOM 0 H LEU A 25 0.347 7.071 -3.031 1.00 70.24 H new ATOM 0 HA LEU A 25 -0.745 9.220 -4.613 1.00 54.04 H new ATOM 0 HB2 LEU A 25 -0.384 8.518 -1.732 1.00 11.23 H new ATOM 0 HB3 LEU A 25 -0.512 10.223 -2.114 1.00 11.23 H new ATOM 0 HG LEU A 25 -2.662 9.194 -1.460 1.00 55.21 H new ATOM 0 HD11 LEU A 25 -3.996 10.127 -3.310 1.00 21.42 H new ATOM 0 HD12 LEU A 25 -2.637 11.190 -2.875 1.00 21.42 H new ATOM 0 HD13 LEU A 25 -2.539 10.172 -4.331 1.00 21.42 H new ATOM 0 HD21 LEU A 25 -3.809 7.682 -3.034 1.00 4.42 H new ATOM 0 HD22 LEU A 25 -2.345 7.632 -4.044 1.00 4.42 H new ATOM 0 HD23 LEU A 25 -2.313 6.960 -2.396 1.00 4.42 H new ATOM 476 N PHE A 26 2.313 9.359 -3.508 1.00 5.45 N ATOM 477 CA PHE A 26 3.558 10.118 -3.563 1.00 53.02 C ATOM 478 C PHE A 26 4.031 10.281 -5.005 1.00 0.44 C ATOM 479 O PHE A 26 4.635 11.294 -5.360 1.00 25.25 O ATOM 480 CB PHE A 26 4.641 9.424 -2.735 1.00 35.15 C ATOM 481 CG PHE A 26 6.012 10.003 -2.935 1.00 31.23 C ATOM 482 CD1 PHE A 26 6.207 11.375 -2.928 1.00 72.31 C ATOM 483 CD2 PHE A 26 7.106 9.175 -3.129 1.00 1.41 C ATOM 484 CE1 PHE A 26 7.468 11.910 -3.113 1.00 34.11 C ATOM 485 CE2 PHE A 26 8.369 9.705 -3.314 1.00 24.03 C ATOM 486 CZ PHE A 26 8.550 11.074 -3.305 1.00 4.13 C ATOM 0 H PHE A 26 2.412 8.412 -3.143 1.00 5.45 H new ATOM 0 HA PHE A 26 3.370 11.107 -3.146 1.00 53.02 H new ATOM 0 HB2 PHE A 26 4.378 9.490 -1.679 1.00 35.15 H new ATOM 0 HB3 PHE A 26 4.661 8.365 -2.993 1.00 35.15 H new ATOM 0 HD1 PHE A 26 5.364 12.033 -2.776 1.00 72.31 H new ATOM 0 HD2 PHE A 26 6.970 8.104 -3.136 1.00 1.41 H new ATOM 0 HE1 PHE A 26 7.607 12.981 -3.107 1.00 34.11 H new ATOM 0 HE2 PHE A 26 9.214 9.049 -3.465 1.00 24.03 H new ATOM 0 HZ PHE A 26 9.536 11.490 -3.448 1.00 4.13 H new ATOM 496 N ILE A 27 3.752 9.278 -5.830 1.00 22.02 N ATOM 497 CA ILE A 27 4.149 9.310 -7.232 1.00 55.21 C ATOM 498 C ILE A 27 3.471 10.461 -7.969 1.00 31.43 C ATOM 499 O ILE A 27 4.016 11.003 -8.929 1.00 64.23 O ATOM 500 CB ILE A 27 3.807 7.988 -7.944 1.00 63.21 C ATOM 501 CG1 ILE A 27 4.441 6.807 -7.205 1.00 40.33 C ATOM 502 CG2 ILE A 27 4.277 8.028 -9.390 1.00 43.45 C ATOM 503 CD1 ILE A 27 4.006 5.459 -7.735 1.00 73.11 C ATOM 0 H ILE A 27 3.253 8.433 -5.552 1.00 22.02 H new ATOM 0 HA ILE A 27 5.229 9.455 -7.251 1.00 55.21 H new ATOM 0 HB ILE A 27 2.725 7.858 -7.938 1.00 63.21 H new ATOM 0 HG12 ILE A 27 5.526 6.884 -7.277 1.00 40.33 H new ATOM 0 HG13 ILE A 27 4.186 6.872 -6.147 1.00 40.33 H new ATOM 0 HG21 ILE A 27 4.028 7.087 -9.880 1.00 43.45 H new ATOM 0 HG22 ILE A 27 3.784 8.849 -9.910 1.00 43.45 H new ATOM 0 HG23 ILE A 27 5.356 8.177 -9.418 1.00 43.45 H new ATOM 0 HD11 ILE A 27 4.494 4.669 -7.165 1.00 73.11 H new ATOM 0 HD12 ILE A 27 2.925 5.362 -7.638 1.00 73.11 H new ATOM 0 HD13 ILE A 27 4.285 5.374 -8.785 1.00 73.11 H new ATOM 515 N MET A 28 2.279 10.829 -7.510 1.00 41.13 N ATOM 516 CA MET A 28 1.528 11.918 -8.124 1.00 51.02 C ATOM 517 C MET A 28 1.945 13.264 -7.539 1.00 71.40 C ATOM 518 O MET A 28 2.342 14.172 -8.269 1.00 60.04 O ATOM 519 CB MET A 28 0.026 11.706 -7.925 1.00 70.42 C ATOM 520 CG MET A 28 -0.486 10.399 -8.509 1.00 65.30 C ATOM 521 SD MET A 28 -2.249 10.447 -8.880 1.00 73.03 S ATOM 522 CE MET A 28 -2.944 10.090 -7.269 1.00 35.33 C ATOM 0 H MET A 28 1.813 10.390 -6.716 1.00 41.13 H new ATOM 0 HA MET A 28 1.749 11.922 -9.191 1.00 51.02 H new ATOM 0 HB2 MET A 28 -0.198 11.730 -6.859 1.00 70.42 H new ATOM 0 HB3 MET A 28 -0.513 12.535 -8.383 1.00 70.42 H new ATOM 0 HG2 MET A 28 0.067 10.172 -9.420 1.00 65.30 H new ATOM 0 HG3 MET A 28 -0.289 9.590 -7.806 1.00 65.30 H new ATOM 0 HE1 MET A 28 -4.032 10.085 -7.335 1.00 35.33 H new ATOM 0 HE2 MET A 28 -2.596 9.114 -6.931 1.00 35.33 H new ATOM 0 HE3 MET A 28 -2.627 10.854 -6.559 1.00 35.33 H new ATOM 532 N ILE A 29 1.852 13.384 -6.219 1.00 53.21 N ATOM 533 CA ILE A 29 2.220 14.619 -5.537 1.00 63.34 C ATOM 534 C ILE A 29 3.620 15.071 -5.938 1.00 41.45 C ATOM 535 O ILE A 29 3.851 16.252 -6.202 1.00 21.35 O ATOM 536 CB ILE A 29 2.165 14.455 -4.007 1.00 73.10 C ATOM 537 CG1 ILE A 29 0.753 14.065 -3.565 1.00 12.11 C ATOM 538 CG2 ILE A 29 2.605 15.739 -3.321 1.00 10.24 C ATOM 539 CD1 ILE A 29 0.727 13.167 -2.348 1.00 10.22 C ATOM 0 H ILE A 29 1.525 12.642 -5.601 1.00 53.21 H new ATOM 0 HA ILE A 29 1.495 15.375 -5.839 1.00 63.34 H new ATOM 0 HB ILE A 29 2.850 13.658 -3.716 1.00 73.10 H new ATOM 0 HG12 ILE A 29 0.185 14.970 -3.351 1.00 12.11 H new ATOM 0 HG13 ILE A 29 0.249 13.561 -4.390 1.00 12.11 H new ATOM 0 HG21 ILE A 29 2.561 15.607 -2.240 1.00 10.24 H new ATOM 0 HG22 ILE A 29 3.627 15.977 -3.616 1.00 10.24 H new ATOM 0 HG23 ILE A 29 1.943 16.554 -3.615 1.00 10.24 H new ATOM 0 HD11 ILE A 29 -0.306 12.931 -2.092 1.00 10.22 H new ATOM 0 HD12 ILE A 29 1.267 12.245 -2.565 1.00 10.22 H new ATOM 0 HD13 ILE A 29 1.201 13.677 -1.509 1.00 10.22 H new ATOM 551 N VAL A 30 4.552 14.124 -5.985 1.00 52.41 N ATOM 552 CA VAL A 30 5.929 14.425 -6.357 1.00 61.43 C ATOM 553 C VAL A 30 5.993 15.120 -7.712 1.00 40.33 C ATOM 554 O VAL A 30 6.932 15.862 -7.997 1.00 42.05 O ATOM 555 CB VAL A 30 6.788 13.147 -6.407 1.00 42.23 C ATOM 556 CG1 VAL A 30 6.340 12.247 -7.548 1.00 63.43 C ATOM 557 CG2 VAL A 30 8.261 13.501 -6.543 1.00 43.45 C ATOM 0 H VAL A 30 4.378 13.142 -5.770 1.00 52.41 H new ATOM 0 HA VAL A 30 6.326 15.092 -5.591 1.00 61.43 H new ATOM 0 HB VAL A 30 6.653 12.602 -5.472 1.00 42.23 H new ATOM 0 HG11 VAL A 30 6.958 11.349 -7.568 1.00 63.43 H new ATOM 0 HG12 VAL A 30 5.297 11.966 -7.402 1.00 63.43 H new ATOM 0 HG13 VAL A 30 6.443 12.779 -8.493 1.00 63.43 H new ATOM 0 HG21 VAL A 30 8.853 12.587 -6.577 1.00 43.45 H new ATOM 0 HG22 VAL A 30 8.416 14.068 -7.461 1.00 43.45 H new ATOM 0 HG23 VAL A 30 8.571 14.103 -5.689 1.00 43.45 H new ATOM 567 N GLY A 31 4.986 14.876 -8.545 1.00 71.43 N ATOM 568 CA GLY A 31 4.946 15.486 -9.861 1.00 44.32 C ATOM 569 C GLY A 31 4.455 16.920 -9.821 1.00 35.54 C ATOM 570 O GLY A 31 4.711 17.699 -10.739 1.00 30.51 O ATOM 0 H GLY A 31 4.197 14.266 -8.332 1.00 71.43 H new ATOM 0 HA2 GLY A 31 5.943 15.459 -10.301 1.00 44.32 H new ATOM 0 HA3 GLY A 31 4.295 14.900 -10.510 1.00 44.32 H new ATOM 574 N LYS A 32 3.744 17.269 -8.754 1.00 13.41 N ATOM 575 CA LYS A 32 3.213 18.618 -8.596 1.00 43.41 C ATOM 576 C LYS A 32 4.286 19.567 -8.070 1.00 30.41 C ATOM 577 O LYS A 32 4.512 20.639 -8.632 1.00 31.50 O ATOM 578 CB LYS A 32 2.015 18.609 -7.645 1.00 15.20 C ATOM 579 CG LYS A 32 0.992 17.533 -7.965 1.00 60.35 C ATOM 580 CD LYS A 32 -0.411 17.959 -7.566 1.00 43.54 C ATOM 581 CE LYS A 32 -0.556 18.053 -6.055 1.00 40.22 C ATOM 582 NZ LYS A 32 -1.942 17.738 -5.611 1.00 23.54 N ATOM 0 H LYS A 32 3.522 16.636 -7.986 1.00 13.41 H new ATOM 0 HA LYS A 32 2.889 18.971 -9.575 1.00 43.41 H new ATOM 0 HB2 LYS A 32 2.373 18.467 -6.625 1.00 15.20 H new ATOM 0 HB3 LYS A 32 1.528 19.583 -7.679 1.00 15.20 H new ATOM 0 HG2 LYS A 32 1.016 17.313 -9.032 1.00 60.35 H new ATOM 0 HG3 LYS A 32 1.256 16.613 -7.444 1.00 60.35 H new ATOM 0 HD2 LYS A 32 -0.641 18.925 -8.015 1.00 43.54 H new ATOM 0 HD3 LYS A 32 -1.135 17.245 -7.958 1.00 43.54 H new ATOM 0 HE2 LYS A 32 0.143 17.365 -5.579 1.00 40.22 H new ATOM 0 HE3 LYS A 32 -0.289 19.057 -5.726 1.00 40.22 H new ATOM 0 HZ1 LYS A 32 -2.000 17.813 -4.575 1.00 23.54 H new ATOM 0 HZ2 LYS A 32 -2.607 18.410 -6.045 1.00 23.54 H new ATOM 0 HZ3 LYS A 32 -2.188 16.771 -5.902 1.00 23.54 H new ATOM 596 N LYS A 33 4.946 19.165 -6.989 1.00 34.13 N ATOM 597 CA LYS A 33 5.997 19.977 -6.388 1.00 31.25 C ATOM 598 C LYS A 33 7.126 20.229 -7.382 1.00 55.01 C ATOM 599 O LYS A 33 7.842 21.226 -7.285 1.00 74.11 O ATOM 600 CB LYS A 33 6.549 19.289 -5.137 1.00 61.31 C ATOM 601 CG LYS A 33 5.472 18.825 -4.172 1.00 73.22 C ATOM 602 CD LYS A 33 5.990 18.762 -2.745 1.00 43.23 C ATOM 603 CE LYS A 33 6.398 17.348 -2.362 1.00 32.11 C ATOM 604 NZ LYS A 33 6.428 17.161 -0.885 1.00 30.41 N ATOM 0 H LYS A 33 4.771 18.281 -6.511 1.00 34.13 H new ATOM 0 HA LYS A 33 5.564 20.937 -6.107 1.00 31.25 H new ATOM 0 HB2 LYS A 33 7.148 18.430 -5.440 1.00 61.31 H new ATOM 0 HB3 LYS A 33 7.217 19.977 -4.619 1.00 61.31 H new ATOM 0 HG2 LYS A 33 4.621 19.504 -4.221 1.00 73.22 H new ATOM 0 HG3 LYS A 33 5.112 17.841 -4.473 1.00 73.22 H new ATOM 0 HD2 LYS A 33 6.844 19.430 -2.637 1.00 43.23 H new ATOM 0 HD3 LYS A 33 5.219 19.117 -2.061 1.00 43.23 H new ATOM 0 HE2 LYS A 33 5.701 16.636 -2.804 1.00 32.11 H new ATOM 0 HE3 LYS A 33 7.382 17.129 -2.776 1.00 32.11 H new ATOM 0 HZ1 LYS A 33 6.710 16.185 -0.664 1.00 30.41 H new ATOM 0 HZ2 LYS A 33 7.112 17.823 -0.465 1.00 30.41 H new ATOM 0 HZ3 LYS A 33 5.483 17.345 -0.493 1.00 30.41 H new ATOM 618 N LYS A 34 7.278 19.320 -8.339 1.00 43.45 N ATOM 619 CA LYS A 34 8.318 19.445 -9.354 1.00 72.04 C ATOM 620 C LYS A 34 8.248 20.806 -10.040 1.00 62.43 C ATOM 621 O LYS A 34 9.243 21.527 -10.115 1.00 23.32 O ATOM 622 CB LYS A 34 8.180 18.330 -10.394 1.00 5.31 C ATOM 623 CG LYS A 34 9.225 17.236 -10.254 1.00 15.01 C ATOM 624 CD LYS A 34 8.773 15.946 -10.919 1.00 44.50 C ATOM 625 CE LYS A 34 9.655 15.594 -12.107 1.00 51.45 C ATOM 626 NZ LYS A 34 10.912 14.917 -11.684 1.00 51.34 N ATOM 0 H LYS A 34 6.694 18.489 -8.433 1.00 43.45 H new ATOM 0 HA LYS A 34 9.286 19.356 -8.860 1.00 72.04 H new ATOM 0 HB2 LYS A 34 7.188 17.886 -10.310 1.00 5.31 H new ATOM 0 HB3 LYS A 34 8.251 18.764 -11.391 1.00 5.31 H new ATOM 0 HG2 LYS A 34 10.163 17.568 -10.700 1.00 15.01 H new ATOM 0 HG3 LYS A 34 9.422 17.053 -9.198 1.00 15.01 H new ATOM 0 HD2 LYS A 34 8.797 15.133 -10.193 1.00 44.50 H new ATOM 0 HD3 LYS A 34 7.739 16.048 -11.249 1.00 44.50 H new ATOM 0 HE2 LYS A 34 9.105 14.945 -12.788 1.00 51.45 H new ATOM 0 HE3 LYS A 34 9.899 16.501 -12.659 1.00 51.45 H new ATOM 0 HZ1 LYS A 34 11.485 14.694 -12.523 1.00 51.34 H new ATOM 0 HZ2 LYS A 34 11.450 15.546 -11.054 1.00 51.34 H new ATOM 0 HZ3 LYS A 34 10.680 14.038 -11.179 1.00 51.34 H new ATOM 640 N LYS A 35 7.066 21.152 -10.539 1.00 64.22 N ATOM 641 CA LYS A 35 6.865 22.427 -11.217 1.00 2.12 C ATOM 642 C LYS A 35 7.835 22.582 -12.384 1.00 73.11 C ATOM 643 O LYS A 35 8.588 21.662 -12.706 1.00 11.55 O ATOM 644 CB LYS A 35 7.046 23.585 -10.233 1.00 3.04 C ATOM 645 CG LYS A 35 5.878 24.555 -10.213 1.00 35.23 C ATOM 646 CD LYS A 35 6.234 25.843 -9.489 1.00 72.25 C ATOM 647 CE LYS A 35 5.934 27.064 -10.345 1.00 71.13 C ATOM 648 NZ LYS A 35 6.910 28.163 -10.106 1.00 22.54 N ATOM 0 H LYS A 35 6.232 20.567 -10.486 1.00 64.22 H new ATOM 0 HA LYS A 35 5.848 22.445 -11.608 1.00 2.12 H new ATOM 0 HB2 LYS A 35 7.188 23.180 -9.231 1.00 3.04 H new ATOM 0 HB3 LYS A 35 7.955 24.129 -10.489 1.00 3.04 H new ATOM 0 HG2 LYS A 35 5.576 24.783 -11.235 1.00 35.23 H new ATOM 0 HG3 LYS A 35 5.023 24.087 -9.725 1.00 35.23 H new ATOM 0 HD2 LYS A 35 5.673 25.904 -8.556 1.00 72.25 H new ATOM 0 HD3 LYS A 35 7.292 25.833 -9.225 1.00 72.25 H new ATOM 0 HE2 LYS A 35 5.954 26.783 -11.398 1.00 71.13 H new ATOM 0 HE3 LYS A 35 4.927 27.420 -10.129 1.00 71.13 H new ATOM 0 HZ1 LYS A 35 6.671 28.977 -10.708 1.00 22.54 H new ATOM 0 HZ2 LYS A 35 6.873 28.449 -9.107 1.00 22.54 H new ATOM 0 HZ3 LYS A 35 7.869 27.832 -10.336 1.00 22.54 H new ATOM 662 N LYS A 36 7.812 23.751 -13.015 1.00 41.10 N ATOM 663 CA LYS A 36 8.691 24.028 -14.145 1.00 53.32 C ATOM 664 C LYS A 36 10.156 23.933 -13.732 1.00 32.14 C ATOM 665 O LYS A 36 11.054 24.215 -14.525 1.00 24.41 O ATOM 666 CB LYS A 36 8.400 25.419 -14.715 1.00 30.25 C ATOM 667 CG LYS A 36 7.604 25.392 -16.008 1.00 0.21 C ATOM 668 CD LYS A 36 6.190 25.908 -15.803 1.00 15.11 C ATOM 669 CE LYS A 36 5.436 26.007 -17.120 1.00 41.34 C ATOM 670 NZ LYS A 36 4.053 25.466 -17.011 1.00 22.14 N ATOM 0 H LYS A 36 7.194 24.522 -12.763 1.00 41.10 H new ATOM 0 HA LYS A 36 8.500 23.279 -14.914 1.00 53.32 H new ATOM 0 HB2 LYS A 36 7.852 25.999 -13.973 1.00 30.25 H new ATOM 0 HB3 LYS A 36 9.344 25.936 -14.890 1.00 30.25 H new ATOM 0 HG2 LYS A 36 8.108 25.999 -16.760 1.00 0.21 H new ATOM 0 HG3 LYS A 36 7.568 24.373 -16.393 1.00 0.21 H new ATOM 0 HD2 LYS A 36 5.654 25.244 -15.125 1.00 15.11 H new ATOM 0 HD3 LYS A 36 6.225 26.888 -15.328 1.00 15.11 H new ATOM 0 HE2 LYS A 36 5.394 27.049 -17.437 1.00 41.34 H new ATOM 0 HE3 LYS A 36 5.979 25.461 -17.891 1.00 41.34 H new ATOM 0 HZ1 LYS A 36 3.573 25.552 -17.930 1.00 22.14 H new ATOM 0 HZ2 LYS A 36 4.093 24.464 -16.734 1.00 22.14 H new ATOM 0 HZ3 LYS A 36 3.526 26.003 -16.293 1.00 22.14 H new TER 684 LYS A 36