USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ -139:sc= -1.28 (180deg=-3.57!) USER MOD Single : A 5 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.38) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.15 K(o=1.2,f=-0.081) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= -1.52! (180deg=-2.34!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.052 -7.165 3.028 1.00 0.00 N ATOM 2 CA LEU A 1 11.087 -7.698 2.109 1.00 0.00 C ATOM 3 C LEU A 1 12.077 -6.599 1.752 1.00 0.00 C ATOM 4 O LEU A 1 13.291 -6.767 1.887 1.00 0.00 O ATOM 5 CB LEU A 1 10.460 -8.260 0.820 1.00 0.00 C ATOM 6 CG LEU A 1 9.623 -9.543 0.961 1.00 0.00 C ATOM 7 CD1 LEU A 1 8.285 -9.271 1.635 1.00 0.00 C ATOM 8 CD2 LEU A 1 9.406 -10.177 -0.402 1.00 0.00 C ATOM 0 H1 LEU A 1 9.848 -7.868 3.767 1.00 0.00 H new ATOM 0 H2 LEU A 1 10.398 -6.289 3.470 1.00 0.00 H new ATOM 0 H3 LEU A 1 9.183 -6.963 2.493 1.00 0.00 H new ATOM 0 HA LEU A 1 11.602 -8.510 2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.827 -7.487 0.385 1.00 0.00 H new ATOM 0 HB3 LEU A 1 11.262 -8.454 0.108 1.00 0.00 H new ATOM 0 HG LEU A 1 10.178 -10.234 1.596 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.723 -10.201 1.716 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.456 -8.862 2.631 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.717 -8.555 1.041 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.812 -11.084 -0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.879 -9.476 -1.050 1.00 0.00 H new ATOM 0 HD23 LEU A 1 10.370 -10.426 -0.845 1.00 0.00 H new ATOM 22 N ARG A 2 11.557 -5.467 1.304 1.00 0.00 N ATOM 23 CA ARG A 2 12.388 -4.320 0.991 1.00 0.00 C ATOM 24 C ARG A 2 11.682 -3.052 1.426 1.00 0.00 C ATOM 25 O ARG A 2 10.454 -3.007 1.429 1.00 0.00 O ATOM 26 CB ARG A 2 12.661 -4.238 -0.500 1.00 0.00 C ATOM 27 CG ARG A 2 13.979 -3.568 -0.862 1.00 0.00 C ATOM 28 CD ARG A 2 15.147 -4.546 -0.873 1.00 0.00 C ATOM 29 NE ARG A 2 15.365 -5.200 0.420 1.00 0.00 N ATOM 30 CZ ARG A 2 16.566 -5.535 0.887 1.00 0.00 C ATOM 31 NH1 ARG A 2 17.656 -5.284 0.169 1.00 0.00 N ATOM 32 NH2 ARG A 2 16.677 -6.125 2.069 1.00 0.00 N ATOM 0 H ARG A 2 10.560 -5.320 1.149 1.00 0.00 H new ATOM 0 HA ARG A 2 13.335 -4.430 1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.654 -5.246 -0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.847 -3.692 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.889 -3.103 -1.844 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.185 -2.769 -0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.968 -5.307 -1.632 1.00 0.00 H new ATOM 0 HD3 ARG A 2 16.054 -4.015 -1.162 1.00 0.00 H new ATOM 0 HE ARG A 2 14.550 -5.411 0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.574 -4.834 -0.742 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.575 -5.542 0.529 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.842 -6.322 2.621 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.597 -6.382 2.427 1.00 0.00 H new ATOM 46 N LEU A 3 12.442 -2.028 1.767 1.00 0.00 N ATOM 47 CA LEU A 3 11.869 -0.806 2.310 1.00 0.00 C ATOM 48 C LEU A 3 10.845 -0.181 1.369 1.00 0.00 C ATOM 49 O LEU A 3 9.661 -0.106 1.693 1.00 0.00 O ATOM 50 CB LEU A 3 12.974 0.202 2.637 1.00 0.00 C ATOM 51 CG LEU A 3 12.493 1.574 3.111 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.554 1.436 4.296 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.678 2.457 3.469 1.00 0.00 C ATOM 0 H LEU A 3 13.458 -2.016 1.678 1.00 0.00 H new ATOM 0 HA LEU A 3 11.345 -1.076 3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.615 -0.225 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.591 0.339 1.749 1.00 0.00 H new ATOM 0 HG LEU A 3 11.944 2.045 2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.225 2.424 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.688 0.841 4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.075 0.943 5.117 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.319 3.430 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.253 1.988 4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.313 2.587 2.592 1.00 0.00 H new ATOM 65 N ILE A 4 11.305 0.243 0.209 1.00 0.00 N ATOM 66 CA ILE A 4 10.458 0.948 -0.747 1.00 0.00 C ATOM 67 C ILE A 4 9.253 0.111 -1.184 1.00 0.00 C ATOM 68 O ILE A 4 8.166 0.643 -1.421 1.00 0.00 O ATOM 69 CB ILE A 4 11.290 1.384 -1.963 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.237 2.513 -1.548 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.404 1.803 -3.131 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.532 3.794 -1.146 1.00 0.00 C ATOM 0 H ILE A 4 12.268 0.113 -0.101 1.00 0.00 H new ATOM 0 HA ILE A 4 10.061 1.832 -0.248 1.00 0.00 H new ATOM 0 HB ILE A 4 11.878 0.534 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.850 2.171 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.914 2.727 -2.375 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.029 2.104 -3.972 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.774 0.965 -3.429 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.775 2.640 -2.828 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.272 4.544 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.941 4.163 -1.984 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.876 3.597 -0.298 1.00 0.00 H new ATOM 84 N HIS A 5 9.434 -1.200 -1.233 1.00 0.00 N ATOM 85 CA HIS A 5 8.372 -2.099 -1.680 1.00 0.00 C ATOM 86 C HIS A 5 7.336 -2.267 -0.583 1.00 0.00 C ATOM 87 O HIS A 5 6.171 -2.564 -0.846 1.00 0.00 O ATOM 88 CB HIS A 5 8.947 -3.458 -2.093 1.00 0.00 C ATOM 89 CG HIS A 5 9.953 -3.352 -3.196 1.00 0.00 C ATOM 90 ND1 HIS A 5 9.760 -3.867 -4.459 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.162 -2.753 -3.217 1.00 0.00 C ATOM 92 CE1 HIS A 5 10.809 -3.582 -5.209 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.674 -2.908 -4.479 1.00 0.00 N ATOM 0 H HIS A 5 10.302 -1.667 -0.970 1.00 0.00 H new ATOM 0 HA HIS A 5 7.889 -1.659 -2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.413 -3.929 -1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.133 -4.110 -2.411 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.638 -2.245 -2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 5 10.936 -3.855 -6.246 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.577 -2.559 -4.800 1.00 0.00 H new ATOM 102 N ALA A 6 7.768 -2.043 0.646 1.00 0.00 N ATOM 103 CA ALA A 6 6.887 -2.104 1.789 1.00 0.00 C ATOM 104 C ALA A 6 6.192 -0.770 1.949 1.00 0.00 C ATOM 105 O ALA A 6 5.055 -0.689 2.411 1.00 0.00 O ATOM 106 CB ALA A 6 7.682 -2.444 3.035 1.00 0.00 C ATOM 0 H ALA A 6 8.736 -1.815 0.874 1.00 0.00 H new ATOM 0 HA ALA A 6 6.138 -2.881 1.638 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.012 -2.488 3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.168 -3.411 2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.438 -1.678 3.205 1.00 0.00 H new ATOM 112 N VAL A 7 6.909 0.275 1.564 1.00 0.00 N ATOM 113 CA VAL A 7 6.385 1.625 1.556 1.00 0.00 C ATOM 114 C VAL A 7 5.230 1.753 0.583 1.00 0.00 C ATOM 115 O VAL A 7 4.119 2.121 0.959 1.00 0.00 O ATOM 116 CB VAL A 7 7.487 2.633 1.168 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.899 3.970 0.734 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.450 2.817 2.319 1.00 0.00 C ATOM 0 H VAL A 7 7.876 0.206 1.247 1.00 0.00 H new ATOM 0 HA VAL A 7 6.029 1.845 2.562 1.00 0.00 H new ATOM 0 HB VAL A 7 8.030 2.227 0.314 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.706 4.653 0.469 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.252 3.820 -0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.318 4.395 1.553 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.224 3.530 2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.911 3.194 3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.911 1.860 2.564 1.00 0.00 H new ATOM 128 N ARG A 8 5.501 1.434 -0.666 1.00 0.00 N ATOM 129 CA ARG A 8 4.518 1.584 -1.717 1.00 0.00 C ATOM 130 C ARG A 8 3.330 0.666 -1.490 1.00 0.00 C ATOM 131 O ARG A 8 2.183 1.067 -1.674 1.00 0.00 O ATOM 132 CB ARG A 8 5.176 1.318 -3.059 1.00 0.00 C ATOM 133 CG ARG A 8 6.201 2.379 -3.421 1.00 0.00 C ATOM 134 CD ARG A 8 6.784 2.140 -4.803 1.00 0.00 C ATOM 135 NE ARG A 8 7.713 3.196 -5.199 1.00 0.00 N ATOM 136 CZ ARG A 8 8.111 3.407 -6.453 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.680 2.622 -7.435 1.00 0.00 N ATOM 138 NH2 ARG A 8 8.952 4.401 -6.718 1.00 0.00 N ATOM 0 H ARG A 8 6.400 1.067 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 8 4.136 2.605 -1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.660 0.342 -3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.411 1.276 -3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.735 3.364 -3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.002 2.380 -2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.300 1.180 -4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.975 2.078 -5.531 1.00 0.00 H new ATOM 0 HE ARG A 8 8.079 3.809 -4.471 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.041 1.853 -7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.988 2.788 -8.393 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.290 4.998 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.260 4.567 -7.676 1.00 0.00 H new ATOM 152 N GLY A 9 3.604 -0.548 -1.040 1.00 0.00 N ATOM 153 CA GLY A 9 2.535 -1.471 -0.716 1.00 0.00 C ATOM 154 C GLY A 9 1.842 -1.108 0.580 1.00 0.00 C ATOM 155 O GLY A 9 0.895 -1.770 0.996 1.00 0.00 O ATOM 0 H GLY A 9 4.546 -0.911 -0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.806 -1.479 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.939 -2.481 -0.640 1.00 0.00 H new ATOM 159 N TYR A 10 2.326 -0.059 1.224 1.00 0.00 N ATOM 160 CA TYR A 10 1.693 0.475 2.408 1.00 0.00 C ATOM 161 C TYR A 10 0.670 1.541 2.021 1.00 0.00 C ATOM 162 O TYR A 10 -0.531 1.349 2.208 1.00 0.00 O ATOM 163 CB TYR A 10 2.763 1.037 3.359 1.00 0.00 C ATOM 164 CG TYR A 10 2.305 2.181 4.233 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.366 2.004 5.241 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.828 3.448 4.035 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.961 3.068 6.026 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.432 4.512 4.811 1.00 0.00 C ATOM 169 CZ TYR A 10 1.498 4.321 5.806 1.00 0.00 C ATOM 170 OH TYR A 10 1.099 5.387 6.583 1.00 0.00 O ATOM 0 H TYR A 10 3.167 0.442 0.938 1.00 0.00 H new ATOM 0 HA TYR A 10 1.161 -0.321 2.929 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.118 0.230 4.000 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.615 1.371 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.947 1.024 5.414 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.560 3.603 3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.229 2.920 6.806 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.851 5.493 4.641 1.00 0.00 H new ATOM 0 HH TYR A 10 1.574 6.195 6.298 1.00 0.00 H new ATOM 180 N TRP A 11 1.131 2.648 1.444 1.00 0.00 N ATOM 181 CA TRP A 11 0.253 3.788 1.223 1.00 0.00 C ATOM 182 C TRP A 11 -0.616 3.627 -0.023 1.00 0.00 C ATOM 183 O TRP A 11 -1.751 4.093 -0.042 1.00 0.00 O ATOM 184 CB TRP A 11 1.038 5.109 1.195 1.00 0.00 C ATOM 185 CG TRP A 11 2.028 5.257 0.078 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.295 4.757 0.021 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.841 6.003 -1.125 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.900 5.137 -1.152 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.027 5.906 -1.870 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.779 6.742 -1.640 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.181 6.523 -3.109 1.00 0.00 C ATOM 192 CZ3 TRP A 11 0.928 7.355 -2.869 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.124 7.245 -3.590 1.00 0.00 C ATOM 0 H TRP A 11 2.092 2.777 1.126 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.427 3.824 2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.326 5.932 1.135 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.568 5.215 2.141 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.756 4.150 0.787 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.846 4.886 -1.440 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.145 6.834 -1.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.100 6.435 -3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.110 7.928 -3.280 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.213 7.741 -4.545 1.00 0.00 H new ATOM 204 N LEU A 12 -0.122 2.928 -1.040 1.00 0.00 N ATOM 205 CA LEU A 12 -0.893 2.733 -2.267 1.00 0.00 C ATOM 206 C LEU A 12 -1.991 1.723 -2.014 1.00 0.00 C ATOM 207 O LEU A 12 -3.011 1.687 -2.700 1.00 0.00 O ATOM 208 CB LEU A 12 0.001 2.249 -3.406 1.00 0.00 C ATOM 209 CG LEU A 12 1.019 3.271 -3.903 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.930 2.657 -4.952 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.301 4.481 -4.463 1.00 0.00 C ATOM 0 H LEU A 12 0.799 2.490 -1.042 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.328 3.689 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.534 1.358 -3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.631 1.951 -4.243 1.00 0.00 H new ATOM 0 HG LEU A 12 1.638 3.585 -3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.648 3.403 -5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.464 1.811 -4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.333 2.316 -5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.033 5.207 -4.816 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.336 4.174 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.312 4.933 -3.683 1.00 0.00 H new ATOM 223 N THR A 13 -1.754 0.914 -1.008 1.00 0.00 N ATOM 224 CA THR A 13 -2.677 -0.094 -0.581 1.00 0.00 C ATOM 225 C THR A 13 -3.682 0.491 0.423 1.00 0.00 C ATOM 226 O THR A 13 -4.754 -0.069 0.656 1.00 0.00 O ATOM 227 CB THR A 13 -1.860 -1.255 0.021 1.00 0.00 C ATOM 228 OG1 THR A 13 -1.486 -2.182 -1.006 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.592 -1.965 1.130 1.00 0.00 C ATOM 0 H THR A 13 -0.896 0.944 -0.457 1.00 0.00 H new ATOM 0 HA THR A 13 -3.263 -0.468 -1.421 1.00 0.00 H new ATOM 0 HB THR A 13 -0.963 -0.821 0.462 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.966 -2.914 -0.613 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.971 -2.773 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.811 -1.259 1.932 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.525 -2.377 0.745 1.00 0.00 H new ATOM 237 N ASN A 14 -3.347 1.650 0.977 1.00 0.00 N ATOM 238 CA ASN A 14 -4.191 2.295 1.979 1.00 0.00 C ATOM 239 C ASN A 14 -5.038 3.420 1.389 1.00 0.00 C ATOM 240 O ASN A 14 -6.267 3.381 1.467 1.00 0.00 O ATOM 241 CB ASN A 14 -3.341 2.847 3.119 1.00 0.00 C ATOM 242 CG ASN A 14 -3.244 1.895 4.294 1.00 0.00 C ATOM 243 OD1 ASN A 14 -4.051 1.954 5.222 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.257 1.018 4.271 1.00 0.00 N ATOM 0 H ASN A 14 -2.496 2.164 0.750 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.868 1.529 2.358 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.339 3.062 2.748 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.765 3.792 3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.143 0.358 5.040 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.609 1.001 3.484 1.00 0.00 H new ATOM 251 N LYS A 15 -4.377 4.414 0.793 1.00 0.00 N ATOM 252 CA LYS A 15 -5.056 5.627 0.331 1.00 0.00 C ATOM 253 C LYS A 15 -6.032 5.334 -0.791 1.00 0.00 C ATOM 254 O LYS A 15 -6.939 6.123 -1.048 1.00 0.00 O ATOM 255 CB LYS A 15 -4.036 6.688 -0.105 1.00 0.00 C ATOM 256 CG LYS A 15 -3.222 6.344 -1.347 1.00 0.00 C ATOM 257 CD LYS A 15 -3.926 6.754 -2.632 1.00 0.00 C ATOM 258 CE LYS A 15 -3.703 8.222 -2.972 1.00 0.00 C ATOM 259 NZ LYS A 15 -4.363 9.149 -2.010 1.00 0.00 N ATOM 0 H LYS A 15 -3.372 4.403 0.619 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.630 6.018 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.566 7.623 -0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.348 6.867 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.253 6.840 -1.292 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.030 5.271 -1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.567 6.135 -3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.995 6.565 -2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.633 8.427 -2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.081 8.418 -3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.413 10.101 -2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.324 8.810 -1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.813 9.184 -1.128 1.00 0.00 H new ATOM 273 N VAL A 16 -5.813 4.212 -1.455 1.00 0.00 N ATOM 274 CA VAL A 16 -6.675 3.748 -2.534 1.00 0.00 C ATOM 275 C VAL A 16 -8.160 3.845 -2.165 1.00 0.00 C ATOM 276 O VAL A 16 -8.642 3.159 -1.258 1.00 0.00 O ATOM 277 CB VAL A 16 -6.336 2.292 -2.933 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.251 1.396 -1.705 1.00 0.00 C ATOM 279 CG2 VAL A 16 -7.363 1.752 -3.921 1.00 0.00 C ATOM 0 H VAL A 16 -5.027 3.591 -1.261 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.490 4.405 -3.384 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.360 2.294 -3.418 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.012 0.378 -2.013 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.472 1.766 -1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.208 1.402 -1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.106 0.727 -4.189 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.352 1.771 -3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.366 2.371 -4.818 1.00 0.00 H new ATOM 289 N PRO A 17 -8.893 4.741 -2.838 1.00 0.00 N ATOM 290 CA PRO A 17 -10.334 4.862 -2.660 1.00 0.00 C ATOM 291 C PRO A 17 -11.065 3.611 -3.130 1.00 0.00 C ATOM 292 O PRO A 17 -10.987 3.224 -4.298 1.00 0.00 O ATOM 293 CB PRO A 17 -10.715 6.074 -3.517 1.00 0.00 C ATOM 294 CG PRO A 17 -9.596 6.235 -4.487 1.00 0.00 C ATOM 295 CD PRO A 17 -8.365 5.723 -3.795 1.00 0.00 C ATOM 0 HA PRO A 17 -10.610 4.982 -1.612 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -11.662 5.910 -4.032 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -10.836 6.967 -2.904 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.790 5.675 -5.402 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.476 7.280 -4.773 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -7.670 5.264 -4.499 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.825 6.525 -3.291 1.00 0.00 H new ATOM 303 N ILE A 18 -11.765 2.980 -2.209 1.00 0.00 N ATOM 304 CA ILE A 18 -12.484 1.747 -2.495 1.00 0.00 C ATOM 305 C ILE A 18 -13.925 2.029 -2.913 1.00 0.00 C ATOM 306 O ILE A 18 -14.866 1.385 -2.445 1.00 0.00 O ATOM 307 CB ILE A 18 -12.467 0.797 -1.280 1.00 0.00 C ATOM 308 CG1 ILE A 18 -12.966 1.524 -0.025 1.00 0.00 C ATOM 309 CG2 ILE A 18 -11.064 0.244 -1.064 1.00 0.00 C ATOM 310 CD1 ILE A 18 -13.015 0.650 1.208 1.00 0.00 C ATOM 0 H ILE A 18 -11.854 3.302 -1.245 1.00 0.00 H new ATOM 0 HA ILE A 18 -11.971 1.261 -3.325 1.00 0.00 H new ATOM 0 HB ILE A 18 -13.139 -0.038 -1.478 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -12.317 2.377 0.171 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -13.963 1.920 -0.218 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.065 -0.425 -0.204 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.749 -0.306 -1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -10.372 1.067 -0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -13.377 1.234 2.054 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -13.687 -0.190 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -12.016 0.275 1.428 1.00 0.00 H new ATOM 322 N LYS A 19 -14.086 2.993 -3.804 1.00 0.00 N ATOM 323 CA LYS A 19 -15.403 3.348 -4.317 1.00 0.00 C ATOM 324 C LYS A 19 -15.601 2.750 -5.699 1.00 0.00 C ATOM 325 O LYS A 19 -16.638 2.932 -6.338 1.00 0.00 O ATOM 326 CB LYS A 19 -15.571 4.864 -4.360 1.00 0.00 C ATOM 327 CG LYS A 19 -15.579 5.513 -2.983 1.00 0.00 C ATOM 328 CD LYS A 19 -16.683 4.942 -2.107 1.00 0.00 C ATOM 329 CE LYS A 19 -16.720 5.607 -0.741 1.00 0.00 C ATOM 330 NZ LYS A 19 -17.747 4.994 0.143 1.00 0.00 N ATOM 0 H LYS A 19 -13.320 3.546 -4.189 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.161 2.941 -3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.763 5.295 -4.951 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.503 5.104 -4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.614 5.359 -2.501 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.715 6.589 -3.087 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.645 5.075 -2.602 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.532 3.869 -1.985 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.740 5.526 -0.271 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.930 6.670 -0.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.742 5.474 1.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.685 5.093 -0.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.533 3.985 0.277 1.00 0.00 H new ATOM 344 N ARG A 20 -14.580 2.036 -6.141 1.00 0.00 N ATOM 345 CA ARG A 20 -14.610 1.300 -7.394 1.00 0.00 C ATOM 346 C ARG A 20 -15.703 0.238 -7.363 1.00 0.00 C ATOM 347 O ARG A 20 -16.196 -0.114 -6.291 1.00 0.00 O ATOM 348 CB ARG A 20 -13.260 0.617 -7.608 1.00 0.00 C ATOM 349 CG ARG A 20 -12.081 1.569 -7.686 1.00 0.00 C ATOM 350 CD ARG A 20 -12.012 2.294 -9.025 1.00 0.00 C ATOM 351 NE ARG A 20 -13.183 3.134 -9.278 1.00 0.00 N ATOM 352 CZ ARG A 20 -13.679 3.370 -10.493 1.00 0.00 C ATOM 353 NH1 ARG A 20 -13.100 2.841 -11.566 1.00 0.00 N ATOM 354 NH2 ARG A 20 -14.756 4.131 -10.631 1.00 0.00 N ATOM 0 H ARG A 20 -13.698 1.950 -5.636 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.815 1.997 -8.206 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -13.090 -0.087 -6.793 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -13.303 0.035 -8.529 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.154 2.301 -6.882 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.157 1.013 -7.528 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.115 2.912 -9.052 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.918 1.560 -9.825 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.647 3.564 -8.478 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.274 2.252 -11.462 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.482 3.024 -12.494 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.204 4.535 -9.808 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.137 4.312 -11.560 1.00 0.00 H new ATOM 368 N PRO A 21 -16.089 -0.299 -8.532 1.00 0.00 N ATOM 369 CA PRO A 21 -17.060 -1.394 -8.618 1.00 0.00 C ATOM 370 C PRO A 21 -16.473 -2.726 -8.142 1.00 0.00 C ATOM 371 O PRO A 21 -16.670 -3.761 -8.783 1.00 0.00 O ATOM 372 CB PRO A 21 -17.407 -1.468 -10.114 1.00 0.00 C ATOM 373 CG PRO A 21 -16.809 -0.247 -10.730 1.00 0.00 C ATOM 374 CD PRO A 21 -15.645 0.127 -9.865 1.00 0.00 C ATOM 0 HA PRO A 21 -17.926 -1.213 -7.981 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -17.001 -2.373 -10.566 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -18.486 -1.494 -10.264 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -16.487 -0.444 -11.753 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -17.537 0.563 -10.775 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -14.732 -0.384 -10.171 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -15.440 1.197 -9.902 1.00 0.00 H new ATOM 382 N SER A 22 -15.740 -2.671 -7.029 1.00 0.00 N ATOM 383 CA SER A 22 -15.143 -3.844 -6.399 1.00 0.00 C ATOM 384 C SER A 22 -13.965 -4.349 -7.227 1.00 0.00 C ATOM 385 O SER A 22 -14.146 -5.263 -8.058 1.00 0.00 O ATOM 386 CB SER A 22 -16.184 -4.951 -6.181 1.00 0.00 C ATOM 387 OG SER A 22 -15.703 -5.944 -5.290 1.00 0.00 O ATOM 388 OXT SER A 22 -12.855 -3.800 -7.057 1.00 0.00 O ATOM 0 H SER A 22 -15.543 -1.800 -6.536 1.00 0.00 H new ATOM 0 HA SER A 22 -14.771 -3.551 -5.417 1.00 0.00 H new ATOM 0 HB2 SER A 22 -17.102 -4.517 -5.784 1.00 0.00 H new ATOM 0 HB3 SER A 22 -16.436 -5.409 -7.137 1.00 0.00 H new ATOM 0 HG SER A 22 -16.388 -6.635 -5.169 1.00 0.00 H new TER 394 SER A 22