USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 302 hydrogens (3 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 TYR OH : rot 153:sc= 0.62 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.853 X(o=-0.85,f=-0.85) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.523 USER MOD Single : A 17 GLN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -115:sc=-0.00599 (180deg=-0.364) USER MOD Single : A 26 GLN : amide:sc= 0.864 K(o=0.86,f=-0.71) USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= 0.877 (180deg=0.449) USER MOD Single : A 31 LYS NZ :NH3+ 173:sc=-0.00172 (180deg=-0.0727) USER MOD Single : A 33 LYS NZ :NH3+ 144:sc= 0.487 (180deg=0.0136) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.082 -11.633 -5.849 1.00 0.00 C HETATM 2 O ACE A 0 -3.117 -11.847 -5.220 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.073 -11.711 -7.370 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.778 -10.746 -7.782 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.365 -12.475 -7.691 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.070 -11.968 -7.727 1.00 0.00 H new ATOM 7 N TYR A 1 -0.920 -11.322 -5.261 1.00 0.00 N ATOM 8 CA TYR A 1 -0.757 -11.195 -3.819 1.00 0.00 C ATOM 9 C TYR A 1 -1.536 -9.994 -3.268 1.00 0.00 C ATOM 10 O TYR A 1 -1.907 -9.096 -4.025 1.00 0.00 O ATOM 11 CB TYR A 1 0.740 -11.157 -3.455 1.00 0.00 C ATOM 12 CG TYR A 1 1.485 -9.830 -3.581 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.155 -8.877 -4.567 1.00 0.00 C ATOM 14 CD2 TYR A 1 2.532 -9.551 -2.681 1.00 0.00 C ATOM 15 CE1 TYR A 1 1.771 -7.614 -4.562 1.00 0.00 C ATOM 16 CE2 TYR A 1 3.144 -8.286 -2.671 1.00 0.00 C ATOM 17 CZ TYR A 1 2.752 -7.311 -3.601 1.00 0.00 C ATOM 18 OH TYR A 1 3.317 -6.071 -3.577 1.00 0.00 O ATOM 0 H TYR A 1 -0.061 -11.151 -5.784 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.186 -12.074 -3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.840 -11.497 -2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.253 -11.886 -4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.427 -9.118 -5.328 1.00 0.00 H new ATOM 0 HD2 TYR A 1 2.867 -10.314 -1.994 1.00 0.00 H new ATOM 0 HE1 TYR A 1 1.491 -6.875 -5.298 1.00 0.00 H new ATOM 0 HE2 TYR A 1 3.915 -8.064 -1.948 1.00 0.00 H new ATOM 0 HH TYR A 1 3.622 -5.868 -2.668 1.00 0.00 H new ATOM 28 N LEU A 2 -1.766 -9.971 -1.948 1.00 0.00 N ATOM 29 CA LEU A 2 -2.392 -8.870 -1.235 1.00 0.00 C ATOM 30 C LEU A 2 -3.748 -8.481 -1.826 1.00 0.00 C ATOM 31 O LEU A 2 -3.857 -7.521 -2.589 1.00 0.00 O ATOM 32 CB LEU A 2 -1.410 -7.695 -1.152 1.00 0.00 C ATOM 33 CG LEU A 2 -0.486 -7.845 0.064 1.00 0.00 C ATOM 34 CD1 LEU A 2 0.261 -9.179 0.155 1.00 0.00 C ATOM 35 CD2 LEU A 2 0.528 -6.697 0.049 1.00 0.00 C ATOM 0 H LEU A 2 -1.510 -10.746 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 2 -2.620 -9.195 -0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.815 -7.647 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.962 -6.758 -1.082 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.133 -7.817 0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.886 -9.186 1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.459 -9.996 0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.888 -9.306 -0.728 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.193 -6.788 0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.113 -6.740 -0.870 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.000 -5.745 0.099 1.00 0.00 H new ATOM 47 N SER A 3 -4.791 -9.209 -1.409 1.00 0.00 N ATOM 48 CA SER A 3 -6.173 -8.850 -1.688 1.00 0.00 C ATOM 49 C SER A 3 -6.436 -7.524 -0.992 1.00 0.00 C ATOM 50 O SER A 3 -6.038 -7.364 0.156 1.00 0.00 O ATOM 51 CB SER A 3 -7.116 -9.946 -1.182 1.00 0.00 C ATOM 52 OG SER A 3 -6.776 -11.184 -1.770 1.00 0.00 O ATOM 0 H SER A 3 -4.692 -10.067 -0.866 1.00 0.00 H new ATOM 0 HA SER A 3 -6.349 -8.751 -2.759 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.052 -10.020 -0.096 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.148 -9.690 -1.424 1.00 0.00 H new ATOM 0 HG SER A 3 -7.382 -11.880 -1.440 1.00 0.00 H new ATOM 58 N GLU A 4 -7.061 -6.571 -1.691 1.00 0.00 N ATOM 59 CA GLU A 4 -7.191 -5.190 -1.242 1.00 0.00 C ATOM 60 C GLU A 4 -7.844 -5.065 0.142 1.00 0.00 C ATOM 61 O GLU A 4 -7.621 -4.079 0.842 1.00 0.00 O ATOM 62 CB GLU A 4 -7.917 -4.365 -2.308 1.00 0.00 C ATOM 63 CG GLU A 4 -7.053 -4.225 -3.572 1.00 0.00 C ATOM 64 CD GLU A 4 -5.742 -3.477 -3.314 1.00 0.00 C ATOM 65 OE1 GLU A 4 -4.669 -4.050 -3.494 1.00 0.00 O ATOM 66 OE2 GLU A 4 -5.865 -2.191 -2.879 1.00 0.00 O ATOM 0 H GLU A 4 -7.496 -6.745 -2.597 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.187 -4.785 -1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.864 -4.842 -2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.153 -3.377 -1.912 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.829 -5.217 -3.965 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.621 -3.699 -4.339 1.00 0.00 H new ATOM 74 N GLN A 5 -8.626 -6.067 0.548 1.00 0.00 N ATOM 75 CA GLN A 5 -9.231 -6.136 1.869 1.00 0.00 C ATOM 76 C GLN A 5 -8.219 -6.602 2.931 1.00 0.00 C ATOM 77 O GLN A 5 -8.111 -5.983 3.988 1.00 0.00 O ATOM 78 CB GLN A 5 -10.460 -7.041 1.777 1.00 0.00 C ATOM 79 CG GLN A 5 -11.637 -6.260 1.183 1.00 0.00 C ATOM 80 CD GLN A 5 -11.399 -5.792 -0.255 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.400 -6.598 -1.182 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.174 -4.489 -0.453 1.00 0.00 N ATOM 0 H GLN A 5 -8.857 -6.864 -0.045 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.546 -5.145 2.195 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.238 -7.909 1.157 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.722 -7.415 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.528 -6.887 1.209 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.839 -5.392 1.810 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.180 -3.845 0.338 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.997 -4.139 -1.395 1.00 0.00 H new ATOM 91 N ASP A 6 -7.467 -7.676 2.654 1.00 0.00 N ATOM 92 CA ASP A 6 -6.381 -8.156 3.518 1.00 0.00 C ATOM 93 C ASP A 6 -5.305 -7.081 3.700 1.00 0.00 C ATOM 94 O ASP A 6 -4.775 -6.863 4.785 1.00 0.00 O ATOM 95 CB ASP A 6 -5.747 -9.423 2.912 1.00 0.00 C ATOM 96 CG ASP A 6 -5.456 -10.467 3.986 1.00 0.00 C ATOM 97 OD1 ASP A 6 -6.100 -11.513 4.004 1.00 0.00 O ATOM 98 OD2 ASP A 6 -4.470 -10.148 4.872 1.00 0.00 O ATOM 0 H ASP A 6 -7.597 -8.241 1.815 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.805 -8.390 4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.418 -9.845 2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.822 -9.159 2.398 1.00 0.00 H new ATOM 104 N PHE A 7 -5.017 -6.412 2.588 1.00 0.00 N ATOM 105 CA PHE A 7 -4.148 -5.273 2.404 1.00 0.00 C ATOM 106 C PHE A 7 -4.576 -4.188 3.369 1.00 0.00 C ATOM 107 O PHE A 7 -3.739 -3.750 4.134 1.00 0.00 O ATOM 108 CB PHE A 7 -4.269 -4.878 0.930 1.00 0.00 C ATOM 109 CG PHE A 7 -3.842 -3.507 0.453 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.672 -2.387 0.662 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.678 -3.371 -0.321 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.401 -1.175 0.012 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.425 -2.168 -1.000 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.303 -1.085 -0.857 1.00 0.00 C ATOM 0 H PHE A 7 -5.437 -6.692 1.702 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.099 -5.476 2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.698 -5.608 0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.316 -5.001 0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.520 -2.463 1.326 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.978 -4.191 -0.394 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.033 -0.316 0.179 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.554 -2.077 -1.632 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.134 -0.178 -1.418 1.00 0.00 H new ATOM 124 N VAL A 8 -5.855 -3.796 3.407 1.00 0.00 N ATOM 125 CA VAL A 8 -6.321 -2.787 4.355 1.00 0.00 C ATOM 126 C VAL A 8 -5.939 -3.134 5.799 1.00 0.00 C ATOM 127 O VAL A 8 -5.677 -2.222 6.581 1.00 0.00 O ATOM 128 CB VAL A 8 -7.832 -2.544 4.169 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.549 -2.057 5.436 1.00 0.00 C ATOM 130 CG2 VAL A 8 -8.004 -1.469 3.093 1.00 0.00 C ATOM 0 H VAL A 8 -6.581 -4.163 2.792 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.811 -1.847 4.142 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.277 -3.502 3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.607 -1.910 5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.439 -2.801 6.225 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.111 -1.114 5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.065 -1.275 2.939 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.510 -0.552 3.413 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.559 -1.814 2.160 1.00 0.00 H new ATOM 140 N SER A 9 -5.850 -4.425 6.152 1.00 0.00 N ATOM 141 CA SER A 9 -5.418 -4.797 7.499 1.00 0.00 C ATOM 142 C SER A 9 -3.933 -4.461 7.710 1.00 0.00 C ATOM 143 O SER A 9 -3.562 -3.879 8.727 1.00 0.00 O ATOM 144 CB SER A 9 -5.714 -6.276 7.777 1.00 0.00 C ATOM 145 OG SER A 9 -5.542 -6.557 9.150 1.00 0.00 O ATOM 0 H SER A 9 -6.067 -5.209 5.537 1.00 0.00 H new ATOM 0 HA SER A 9 -5.989 -4.210 8.219 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.734 -6.514 7.474 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.051 -6.905 7.183 1.00 0.00 H new ATOM 0 HG SER A 9 -5.735 -7.503 9.317 1.00 0.00 H new ATOM 151 N VAL A 10 -3.093 -4.829 6.737 1.00 0.00 N ATOM 152 CA VAL A 10 -1.638 -4.707 6.774 1.00 0.00 C ATOM 153 C VAL A 10 -1.160 -3.267 6.497 1.00 0.00 C ATOM 154 O VAL A 10 -0.089 -2.868 6.955 1.00 0.00 O ATOM 155 CB VAL A 10 -1.070 -5.711 5.752 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.451 -5.608 5.593 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.413 -7.154 6.153 1.00 0.00 C ATOM 0 H VAL A 10 -3.427 -5.238 5.864 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.272 -4.936 7.775 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.535 -5.455 4.800 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.791 -6.340 4.860 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.714 -4.606 5.254 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.931 -5.804 6.552 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.001 -7.844 5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.986 -7.371 7.132 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.496 -7.272 6.196 1.00 0.00 H new ATOM 167 N PHE A 11 -1.937 -2.501 5.724 1.00 0.00 N ATOM 168 CA PHE A 11 -1.630 -1.169 5.223 1.00 0.00 C ATOM 169 C PHE A 11 -2.206 -0.112 6.156 1.00 0.00 C ATOM 170 O PHE A 11 -1.646 0.979 6.255 1.00 0.00 O ATOM 171 CB PHE A 11 -2.212 -1.016 3.803 1.00 0.00 C ATOM 172 CG PHE A 11 -1.335 -1.611 2.714 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.998 -2.976 2.748 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.832 -0.801 1.677 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.130 -3.520 1.794 1.00 0.00 C ATOM 176 CE2 PHE A 11 0.036 -1.350 0.714 1.00 0.00 C ATOM 177 CZ PHE A 11 0.398 -2.706 0.783 1.00 0.00 C ATOM 0 H PHE A 11 -2.855 -2.821 5.415 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.549 -1.033 5.183 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.192 -1.493 3.769 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.365 0.043 3.595 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.413 -3.610 3.517 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.112 0.241 1.621 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.133 -4.567 1.837 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.424 -0.728 -0.079 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.082 -3.120 0.058 1.00 0.00 H new ATOM 187 N GLY A 12 -3.321 -0.428 6.830 1.00 0.00 N ATOM 188 CA GLY A 12 -4.111 0.528 7.586 1.00 0.00 C ATOM 189 C GLY A 12 -4.460 1.782 6.781 1.00 0.00 C ATOM 190 O GLY A 12 -4.682 2.834 7.377 1.00 0.00 O ATOM 0 H GLY A 12 -3.698 -1.375 6.859 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.031 0.048 7.919 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.561 0.819 8.481 1.00 0.00 H new ATOM 194 N ILE A 13 -4.530 1.670 5.444 1.00 0.00 N ATOM 195 CA ILE A 13 -5.054 2.720 4.583 1.00 0.00 C ATOM 196 C ILE A 13 -5.971 2.102 3.532 1.00 0.00 C ATOM 197 O ILE A 13 -5.704 1.013 3.023 1.00 0.00 O ATOM 198 CB ILE A 13 -3.944 3.580 3.946 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.951 2.819 3.051 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.197 4.372 5.031 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.122 3.765 2.181 1.00 0.00 C ATOM 0 H ILE A 13 -4.221 0.841 4.937 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.633 3.407 5.200 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.463 4.258 3.268 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.285 2.223 3.674 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.497 2.124 2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.416 4.975 4.568 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.898 5.024 5.553 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.747 3.679 5.742 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.435 3.185 1.566 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.785 4.343 1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.554 4.442 2.819 1.00 0.00 H new ATOM 213 N THR A 14 -7.066 2.810 3.237 1.00 0.00 N ATOM 214 CA THR A 14 -8.112 2.386 2.318 1.00 0.00 C ATOM 215 C THR A 14 -7.667 2.364 0.866 1.00 0.00 C ATOM 216 O THR A 14 -6.682 2.987 0.484 1.00 0.00 O ATOM 217 CB THR A 14 -9.415 3.203 2.534 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.927 3.738 1.339 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.283 4.430 3.443 1.00 0.00 C ATOM 0 H THR A 14 -7.249 3.725 3.649 1.00 0.00 H new ATOM 0 HA THR A 14 -8.336 1.347 2.558 1.00 0.00 H new ATOM 0 HB THR A 14 -10.059 2.451 2.989 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.746 4.240 1.530 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.249 4.927 3.526 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.951 4.116 4.432 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.555 5.121 3.018 1.00 0.00 H new ATOM 227 N ARG A 15 -8.447 1.625 0.076 1.00 0.00 N ATOM 228 CA ARG A 15 -8.394 1.584 -1.374 1.00 0.00 C ATOM 229 C ARG A 15 -8.519 3.000 -1.936 1.00 0.00 C ATOM 230 O ARG A 15 -7.816 3.359 -2.878 1.00 0.00 O ATOM 231 CB ARG A 15 -9.560 0.707 -1.872 1.00 0.00 C ATOM 232 CG ARG A 15 -9.108 -0.441 -2.767 1.00 0.00 C ATOM 233 CD ARG A 15 -10.329 -1.313 -3.083 1.00 0.00 C ATOM 234 NE ARG A 15 -9.998 -2.349 -4.063 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.755 -3.425 -4.342 1.00 0.00 C ATOM 236 NH1 ARG A 15 -11.926 -3.621 -3.721 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.332 -4.314 -5.251 1.00 0.00 N ATOM 0 H ARG A 15 -9.167 1.010 0.456 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.445 1.165 -1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.093 0.301 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.266 1.330 -2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.668 -0.055 -3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.339 -1.031 -2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.694 -1.778 -2.167 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.136 -0.689 -3.468 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.122 -2.246 -4.576 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.254 -2.950 -3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.490 -4.442 -3.943 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.441 -4.172 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.901 -5.132 -5.467 1.00 0.00 H new ATOM 251 N GLY A 16 -9.416 3.796 -1.340 1.00 0.00 N ATOM 252 CA GLY A 16 -9.668 5.167 -1.747 1.00 0.00 C ATOM 253 C GLY A 16 -8.442 6.039 -1.494 1.00 0.00 C ATOM 254 O GLY A 16 -7.949 6.695 -2.409 1.00 0.00 O ATOM 0 H GLY A 16 -9.990 3.494 -0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.928 5.195 -2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.522 5.563 -1.198 1.00 0.00 H new ATOM 258 N GLN A 17 -7.945 6.035 -0.251 1.00 0.00 N ATOM 259 CA GLN A 17 -6.791 6.831 0.140 1.00 0.00 C ATOM 260 C GLN A 17 -5.538 6.392 -0.619 1.00 0.00 C ATOM 261 O GLN A 17 -4.739 7.231 -1.025 1.00 0.00 O ATOM 262 CB GLN A 17 -6.598 6.728 1.655 1.00 0.00 C ATOM 263 CG GLN A 17 -5.425 7.591 2.143 1.00 0.00 C ATOM 264 CD GLN A 17 -5.411 7.713 3.664 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.559 6.586 4.361 1.00 0.00 O flip ATOM 266 NE2 GLN A 17 -5.275 8.808 4.203 1.00 0.00 N flip ATOM 0 H GLN A 17 -8.337 5.477 0.508 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.968 7.875 -0.120 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.513 7.040 2.159 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.422 5.688 1.929 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.486 7.154 1.804 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.494 8.584 1.699 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.165 9.647 3.633 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.272 8.879 5.221 1.00 0.00 H new ATOM 275 N PHE A 18 -5.371 5.083 -0.829 1.00 0.00 N ATOM 276 CA PHE A 18 -4.254 4.532 -1.573 1.00 0.00 C ATOM 277 C PHE A 18 -4.298 5.030 -3.017 1.00 0.00 C ATOM 278 O PHE A 18 -3.290 5.505 -3.528 1.00 0.00 O ATOM 279 CB PHE A 18 -4.304 3.007 -1.493 1.00 0.00 C ATOM 280 CG PHE A 18 -3.197 2.311 -2.252 1.00 0.00 C ATOM 281 CD1 PHE A 18 -1.939 2.125 -1.651 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.436 1.818 -3.547 1.00 0.00 C ATOM 283 CE1 PHE A 18 -0.968 1.334 -2.292 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.449 1.065 -4.206 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.225 0.802 -3.567 1.00 0.00 C ATOM 0 H PHE A 18 -6.018 4.376 -0.480 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.310 4.864 -1.142 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.256 2.707 -0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.265 2.665 -1.879 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.719 2.588 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.378 2.018 -4.035 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.025 1.136 -1.804 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.631 0.689 -5.202 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.481 0.190 -4.056 1.00 0.00 H new ATOM 295 N ALA A 19 -5.467 4.956 -3.665 1.00 0.00 N ATOM 296 CA ALA A 19 -5.635 5.450 -5.026 1.00 0.00 C ATOM 297 C ALA A 19 -5.462 6.974 -5.118 1.00 0.00 C ATOM 298 O ALA A 19 -5.171 7.480 -6.201 1.00 0.00 O ATOM 299 CB ALA A 19 -7.014 5.036 -5.546 1.00 0.00 C ATOM 0 H ALA A 19 -6.313 4.555 -3.260 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.855 5.007 -5.645 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.144 5.403 -6.564 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.094 3.949 -5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.787 5.461 -4.905 1.00 0.00 H new ATOM 305 N ALA A 20 -5.587 7.697 -3.996 1.00 0.00 N ATOM 306 CA ALA A 20 -5.353 9.135 -3.927 1.00 0.00 C ATOM 307 C ALA A 20 -3.863 9.440 -3.748 1.00 0.00 C ATOM 308 O ALA A 20 -3.375 10.430 -4.292 1.00 0.00 O ATOM 309 CB ALA A 20 -6.185 9.749 -2.799 1.00 0.00 C ATOM 0 H ALA A 20 -5.858 7.288 -3.102 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.667 9.585 -4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.003 10.823 -2.756 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.243 9.567 -2.987 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.902 9.295 -1.849 1.00 0.00 H new ATOM 315 N LEU A 21 -3.139 8.600 -2.994 1.00 0.00 N ATOM 316 CA LEU A 21 -1.703 8.744 -2.776 1.00 0.00 C ATOM 317 C LEU A 21 -0.964 8.658 -4.121 1.00 0.00 C ATOM 318 O LEU A 21 -1.459 7.997 -5.032 1.00 0.00 O ATOM 319 CB LEU A 21 -1.208 7.626 -1.841 1.00 0.00 C ATOM 320 CG LEU A 21 -1.450 7.907 -0.352 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.113 6.648 0.451 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.581 9.057 0.163 1.00 0.00 C ATOM 0 H LEU A 21 -3.544 7.795 -2.516 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.503 9.713 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.705 6.694 -2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.141 7.476 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.496 8.188 -0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.282 6.837 1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.749 5.826 0.123 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.068 6.383 0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.785 9.221 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.471 8.805 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.810 9.964 -0.396 1.00 0.00 H new ATOM 334 N PRO A 22 0.213 9.296 -4.268 1.00 0.00 N ATOM 335 CA PRO A 22 1.011 9.218 -5.485 1.00 0.00 C ATOM 336 C PRO A 22 1.282 7.775 -5.913 1.00 0.00 C ATOM 337 O PRO A 22 1.504 6.914 -5.065 1.00 0.00 O ATOM 338 CB PRO A 22 2.331 9.917 -5.161 1.00 0.00 C ATOM 339 CG PRO A 22 1.957 10.906 -4.064 1.00 0.00 C ATOM 340 CD PRO A 22 0.855 10.172 -3.297 1.00 0.00 C ATOM 0 HA PRO A 22 0.478 9.685 -6.313 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.086 9.208 -4.821 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.740 10.424 -6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.808 11.139 -3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.601 11.850 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.270 9.599 -2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.139 10.875 -2.871 1.00 0.00 H new ATOM 348 N GLY A 23 1.308 7.531 -7.229 1.00 0.00 N ATOM 349 CA GLY A 23 1.596 6.225 -7.807 1.00 0.00 C ATOM 350 C GLY A 23 2.915 5.638 -7.300 1.00 0.00 C ATOM 351 O GLY A 23 3.036 4.422 -7.168 1.00 0.00 O ATOM 0 H GLY A 23 1.126 8.251 -7.928 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.782 5.539 -7.571 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.634 6.312 -8.893 1.00 0.00 H new ATOM 355 N TRP A 24 3.898 6.493 -6.991 1.00 0.00 N ATOM 356 CA TRP A 24 5.143 6.038 -6.400 1.00 0.00 C ATOM 357 C TRP A 24 4.909 5.526 -4.987 1.00 0.00 C ATOM 358 O TRP A 24 5.365 4.439 -4.658 1.00 0.00 O ATOM 359 CB TRP A 24 6.224 7.132 -6.466 1.00 0.00 C ATOM 360 CG TRP A 24 6.215 8.141 -5.359 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.705 9.392 -5.399 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.720 7.963 -4.004 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.811 9.980 -4.154 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.411 9.129 -3.248 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.325 6.888 -3.318 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.695 9.227 -1.878 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.648 6.990 -1.953 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.327 8.153 -1.230 1.00 0.00 C ATOM 0 H TRP A 24 3.847 7.500 -7.144 1.00 0.00 H new ATOM 0 HA TRP A 24 5.521 5.199 -6.984 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.200 6.648 -6.480 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.117 7.662 -7.413 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.279 9.861 -6.273 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.488 10.922 -3.933 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.543 5.973 -3.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.431 10.118 -1.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.146 6.170 -1.457 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.566 8.220 -0.179 1.00 0.00 H new ATOM 379 N LYS A 25 4.241 6.304 -4.131 1.00 0.00 N ATOM 380 CA LYS A 25 4.037 5.916 -2.747 1.00 0.00 C ATOM 381 C LYS A 25 3.200 4.624 -2.738 1.00 0.00 C ATOM 382 O LYS A 25 3.382 3.778 -1.867 1.00 0.00 O ATOM 383 CB LYS A 25 3.409 7.086 -1.979 1.00 0.00 C ATOM 384 CG LYS A 25 2.751 6.720 -0.649 1.00 0.00 C ATOM 385 CD LYS A 25 3.832 6.303 0.362 1.00 0.00 C ATOM 386 CE LYS A 25 3.406 6.529 1.819 1.00 0.00 C ATOM 387 NZ LYS A 25 2.177 5.799 2.170 1.00 0.00 N ATOM 0 H LYS A 25 3.835 7.206 -4.380 1.00 0.00 H new ATOM 0 HA LYS A 25 4.973 5.696 -2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.182 7.831 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.662 7.558 -2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.187 7.570 -0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.041 5.906 -0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.070 5.249 0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.744 6.866 0.164 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.212 6.215 2.482 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.252 7.595 1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.420 6.478 2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.888 5.201 1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.354 5.201 3.002 1.00 0.00 H new ATOM 401 N GLN A 26 2.310 4.460 -3.731 1.00 0.00 N ATOM 402 CA GLN A 26 1.507 3.252 -3.897 1.00 0.00 C ATOM 403 C GLN A 26 2.404 2.041 -4.146 1.00 0.00 C ATOM 404 O GLN A 26 2.341 1.058 -3.407 1.00 0.00 O ATOM 405 CB GLN A 26 0.526 3.385 -5.070 1.00 0.00 C ATOM 406 CG GLN A 26 -0.662 4.307 -4.793 1.00 0.00 C ATOM 407 CD GLN A 26 -1.615 4.351 -5.986 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.799 3.357 -6.686 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.222 5.510 -6.229 1.00 0.00 N ATOM 0 H GLN A 26 2.132 5.170 -4.441 1.00 0.00 H new ATOM 0 HA GLN A 26 0.942 3.115 -2.975 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.066 3.759 -5.940 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.150 2.395 -5.329 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.197 3.960 -3.909 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.302 5.312 -4.574 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.045 6.314 -5.627 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.864 5.594 -7.017 1.00 0.00 H new ATOM 418 N LEU A 27 3.220 2.108 -5.205 1.00 0.00 N ATOM 419 CA LEU A 27 4.075 1.001 -5.617 1.00 0.00 C ATOM 420 C LEU A 27 5.117 0.698 -4.540 1.00 0.00 C ATOM 421 O LEU A 27 5.428 -0.463 -4.286 1.00 0.00 O ATOM 422 CB LEU A 27 4.645 1.298 -7.017 1.00 0.00 C ATOM 423 CG LEU A 27 5.985 2.046 -7.103 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.212 1.135 -6.938 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.090 2.721 -8.477 1.00 0.00 C ATOM 0 H LEU A 27 3.302 2.934 -5.797 1.00 0.00 H new ATOM 0 HA LEU A 27 3.505 0.077 -5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.757 0.349 -7.541 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.902 1.878 -7.565 1.00 0.00 H new ATOM 0 HG LEU A 27 5.991 2.763 -6.282 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.121 1.732 -7.010 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.175 0.647 -5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.212 0.379 -7.723 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.038 3.255 -8.549 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.040 1.964 -9.259 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.267 3.425 -8.601 1.00 0.00 H new ATOM 437 N GLN A 28 5.617 1.748 -3.882 1.00 0.00 N ATOM 438 CA GLN A 28 6.539 1.660 -2.764 1.00 0.00 C ATOM 439 C GLN A 28 5.906 0.841 -1.639 1.00 0.00 C ATOM 440 O GLN A 28 6.512 -0.120 -1.182 1.00 0.00 O ATOM 441 CB GLN A 28 6.950 3.066 -2.301 1.00 0.00 C ATOM 442 CG GLN A 28 8.118 3.027 -1.298 1.00 0.00 C ATOM 443 CD GLN A 28 7.776 3.638 0.061 1.00 0.00 C ATOM 444 OE1 GLN A 28 6.643 3.242 0.641 1.00 0.00 O flip ATOM 445 NE2 GLN A 28 8.528 4.455 0.585 1.00 0.00 N flip ATOM 0 H GLN A 28 5.379 2.709 -4.126 1.00 0.00 H new ATOM 0 HA GLN A 28 7.449 1.147 -3.075 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.236 3.663 -3.167 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.094 3.560 -1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.429 1.992 -1.154 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.969 3.559 -1.723 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.387 4.735 0.111 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.294 4.854 1.494 1.00 0.00 H new ATOM 454 N MET A 29 4.691 1.200 -1.200 1.00 0.00 N ATOM 455 CA MET A 29 3.984 0.473 -0.153 1.00 0.00 C ATOM 456 C MET A 29 3.756 -0.995 -0.529 1.00 0.00 C ATOM 457 O MET A 29 4.005 -1.868 0.298 1.00 0.00 O ATOM 458 CB MET A 29 2.661 1.174 0.163 1.00 0.00 C ATOM 459 CG MET A 29 2.898 2.491 0.906 1.00 0.00 C ATOM 460 SD MET A 29 3.138 2.342 2.698 1.00 0.00 S ATOM 461 CE MET A 29 1.428 2.072 3.235 1.00 0.00 C ATOM 0 H MET A 29 4.177 2.002 -1.565 1.00 0.00 H new ATOM 0 HA MET A 29 4.608 0.474 0.741 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.119 1.368 -0.762 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.035 0.519 0.769 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.775 2.977 0.478 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.048 3.149 0.724 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.400 1.960 4.319 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.816 2.925 2.943 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.038 1.168 2.767 1.00 0.00 H new ATOM 471 N LYS A 30 3.312 -1.277 -1.762 1.00 0.00 N ATOM 472 CA LYS A 30 3.168 -2.644 -2.260 1.00 0.00 C ATOM 473 C LYS A 30 4.472 -3.432 -2.096 1.00 0.00 C ATOM 474 O LYS A 30 4.466 -4.517 -1.514 1.00 0.00 O ATOM 475 CB LYS A 30 2.701 -2.639 -3.724 1.00 0.00 C ATOM 476 CG LYS A 30 1.188 -2.449 -3.896 1.00 0.00 C ATOM 477 CD LYS A 30 0.405 -3.714 -3.515 1.00 0.00 C ATOM 478 CE LYS A 30 -1.029 -3.667 -4.063 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.844 -4.794 -3.567 1.00 0.00 N ATOM 0 H LYS A 30 3.044 -0.562 -2.438 1.00 0.00 H new ATOM 0 HA LYS A 30 2.406 -3.145 -1.663 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.220 -1.842 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.994 -3.579 -4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.854 -1.616 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.971 -2.185 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.917 -4.593 -3.905 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.379 -3.816 -2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.497 -2.726 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.002 -3.690 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.845 -4.512 -3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.732 -5.610 -4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.530 -5.055 -2.611 1.00 0.00 H new ATOM 493 N LYS A 31 5.585 -2.883 -2.591 1.00 0.00 N ATOM 494 CA LYS A 31 6.899 -3.498 -2.490 1.00 0.00 C ATOM 495 C LYS A 31 7.318 -3.698 -1.029 1.00 0.00 C ATOM 496 O LYS A 31 7.862 -4.745 -0.691 1.00 0.00 O ATOM 497 CB LYS A 31 7.916 -2.625 -3.236 1.00 0.00 C ATOM 498 CG LYS A 31 7.676 -2.613 -4.751 1.00 0.00 C ATOM 499 CD LYS A 31 8.364 -3.802 -5.437 1.00 0.00 C ATOM 500 CE LYS A 31 8.106 -3.817 -6.948 1.00 0.00 C ATOM 501 NZ LYS A 31 8.693 -2.648 -7.626 1.00 0.00 N ATOM 0 H LYS A 31 5.592 -1.987 -3.078 1.00 0.00 H new ATOM 0 HA LYS A 31 6.861 -4.487 -2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.864 -1.605 -2.855 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.923 -2.991 -3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.605 -2.645 -4.951 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.051 -1.681 -5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.437 -3.756 -5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.004 -4.733 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.521 -4.729 -7.376 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.032 -3.839 -7.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.597 -2.760 -8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.197 -1.786 -7.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.700 -2.573 -7.378 1.00 0.00 H new ATOM 515 N GLU A 32 7.083 -2.696 -0.173 1.00 0.00 N ATOM 516 CA GLU A 32 7.571 -2.664 1.199 1.00 0.00 C ATOM 517 C GLU A 32 6.838 -3.689 2.061 1.00 0.00 C ATOM 518 O GLU A 32 7.481 -4.519 2.701 1.00 0.00 O ATOM 519 CB GLU A 32 7.405 -1.250 1.776 1.00 0.00 C ATOM 520 CG GLU A 32 8.528 -0.305 1.321 1.00 0.00 C ATOM 521 CD GLU A 32 9.285 0.302 2.500 1.00 0.00 C ATOM 522 OE1 GLU A 32 8.969 1.422 2.899 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.278 -0.461 3.040 1.00 0.00 O ATOM 0 H GLU A 32 6.537 -1.872 -0.426 1.00 0.00 H new ATOM 0 HA GLU A 32 8.629 -2.924 1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.442 -0.843 1.467 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.394 -1.302 2.865 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.226 -0.852 0.686 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.104 0.494 0.714 1.00 0.00 H new ATOM 531 N LYS A 33 5.500 -3.648 2.061 1.00 0.00 N ATOM 532 CA LYS A 33 4.684 -4.661 2.720 1.00 0.00 C ATOM 533 C LYS A 33 4.971 -6.046 2.128 1.00 0.00 C ATOM 534 O LYS A 33 4.850 -7.044 2.834 1.00 0.00 O ATOM 535 CB LYS A 33 3.198 -4.299 2.626 1.00 0.00 C ATOM 536 CG LYS A 33 2.747 -3.379 3.771 1.00 0.00 C ATOM 537 CD LYS A 33 3.453 -2.019 3.813 1.00 0.00 C ATOM 538 CE LYS A 33 2.700 -1.032 4.716 1.00 0.00 C ATOM 539 NZ LYS A 33 2.471 -1.558 6.075 1.00 0.00 N ATOM 0 H LYS A 33 4.960 -2.913 1.605 1.00 0.00 H new ATOM 0 HA LYS A 33 4.946 -4.694 3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.006 -3.808 1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.603 -5.212 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.673 -3.214 3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.916 -3.891 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.472 -2.146 4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.525 -1.612 2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.266 -0.103 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.741 -0.789 4.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.548 -0.783 6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.520 -1.977 6.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.182 -2.285 6.290 1.00 0.00 H new ATOM 553 N GLY A 34 5.372 -6.092 0.851 1.00 0.00 N ATOM 554 CA GLY A 34 5.904 -7.276 0.200 1.00 0.00 C ATOM 555 C GLY A 34 7.161 -7.753 0.931 1.00 0.00 C ATOM 556 O GLY A 34 7.069 -8.591 1.826 1.00 0.00 O ATOM 0 H GLY A 34 5.331 -5.281 0.234 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.154 -8.067 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.140 -7.054 -0.841 1.00 0.00 H new ATOM 560 N LEU A 35 8.338 -7.263 0.517 1.00 0.00 N ATOM 561 CA LEU A 35 9.621 -7.684 1.070 1.00 0.00 C ATOM 562 C LEU A 35 10.759 -6.706 0.736 1.00 0.00 C ATOM 563 O LEU A 35 11.919 -7.119 0.706 1.00 0.00 O ATOM 564 CB LEU A 35 9.954 -9.115 0.602 1.00 0.00 C ATOM 565 CG LEU A 35 10.100 -9.254 -0.928 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.156 -10.319 -1.246 1.00 0.00 C ATOM 567 CD2 LEU A 35 8.783 -9.655 -1.608 1.00 0.00 C ATOM 0 H LEU A 35 8.421 -6.559 -0.216 1.00 0.00 H new ATOM 0 HA LEU A 35 9.528 -7.680 2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 35 10.882 -9.435 1.076 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.171 -9.791 0.945 1.00 0.00 H new ATOM 0 HG LEU A 35 10.397 -8.278 -1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.259 -10.418 -2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.113 -10.023 -0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.848 -11.275 -0.822 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.940 -9.739 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.447 -10.614 -1.214 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.026 -8.896 -1.410 1.00 0.00 H new ATOM 579 N PHE A 36 10.452 -5.427 0.475 1.00 0.00 N ATOM 580 CA PHE A 36 11.440 -4.428 0.080 1.00 0.00 C ATOM 581 C PHE A 36 11.855 -3.594 1.293 1.00 0.00 C ATOM 582 O PHE A 36 11.023 -2.779 1.746 1.00 0.00 O ATOM 583 CB PHE A 36 10.868 -3.565 -1.050 1.00 0.00 C ATOM 584 CG PHE A 36 11.863 -2.612 -1.685 1.00 0.00 C ATOM 585 CD1 PHE A 36 12.651 -3.039 -2.771 1.00 0.00 C ATOM 586 CD2 PHE A 36 12.001 -1.300 -1.196 1.00 0.00 C ATOM 587 CE1 PHE A 36 13.560 -2.153 -3.374 1.00 0.00 C ATOM 588 CE2 PHE A 36 12.909 -0.414 -1.799 1.00 0.00 C ATOM 589 CZ PHE A 36 13.687 -0.840 -2.890 1.00 0.00 C ATOM 590 OXT PHE A 36 13.003 -3.785 1.750 1.00 0.00 O ATOM 0 H PHE A 36 9.502 -5.060 0.534 1.00 0.00 H new ATOM 0 HA PHE A 36 12.338 -4.917 -0.297 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.469 -4.221 -1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 36 10.030 -2.987 -0.659 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.557 -4.049 -3.141 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.407 -0.973 -0.355 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.161 -2.481 -4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 36 13.010 0.594 -1.425 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.382 -0.158 -3.356 1.00 0.00 H new TER 600 PHE A 36