USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 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 Set 1.1: A 25 LYS NZ :NH3+ -170:sc= 0.336 (180deg=0) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.859 K(o=-0.52,f=-1.2) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.251 USER MOD Single : A 5 GLN : amide:sc= -0.895 X(o=-0.89,f=-0.89) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.66 USER MOD Single : A 17 GLN : amide:sc= -0.765 X(o=-0.76,f=-0.3) USER MOD Single : A 26 GLN : amide:sc= 0.78 K(o=0.78,f=-0.82) USER MOD Single : A 29 MET CE :methyl -172:sc= 0 (180deg=-0.126) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -140:sc= 0.553 (180deg=-1.86!) USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 0.49 (180deg=0.474) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.606 -12.677 -5.495 1.00 0.00 C HETATM 2 O ACE A 0 -4.696 -12.710 -4.928 1.00 0.00 O HETATM 3 CH3 ACE A 0 -3.521 -12.842 -7.008 1.00 0.00 C HETATM 0 H1 ACE A 0 -3.069 -11.952 -7.446 1.00 0.00 H new HETATM 0 H2 ACE A 0 -2.911 -13.714 -7.245 1.00 0.00 H new HETATM 0 H3 ACE A 0 -4.523 -12.978 -7.416 1.00 0.00 H new ATOM 7 N TYR A 1 -2.448 -12.498 -4.849 1.00 0.00 N ATOM 8 CA TYR A 1 -2.350 -12.309 -3.407 1.00 0.00 C ATOM 9 C TYR A 1 -2.851 -10.923 -2.976 1.00 0.00 C ATOM 10 O TYR A 1 -3.205 -10.099 -3.819 1.00 0.00 O ATOM 11 CB TYR A 1 -0.915 -12.610 -2.938 1.00 0.00 C ATOM 12 CG TYR A 1 0.201 -11.612 -3.233 1.00 0.00 C ATOM 13 CD1 TYR A 1 0.070 -10.575 -4.181 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.406 -11.734 -2.512 1.00 0.00 C ATOM 15 CE1 TYR A 1 1.096 -9.626 -4.338 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.435 -10.792 -2.677 1.00 0.00 C ATOM 17 CZ TYR A 1 2.275 -9.730 -3.581 1.00 0.00 C ATOM 18 OH TYR A 1 3.266 -8.802 -3.723 1.00 0.00 O ATOM 0 H TYR A 1 -1.545 -12.481 -5.323 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.012 -13.019 -2.911 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.948 -12.752 -1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.623 -13.564 -3.376 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.821 -10.510 -4.788 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.539 -12.558 -1.827 1.00 0.00 H new ATOM 0 HE1 TYR A 1 0.977 -8.816 -5.042 1.00 0.00 H new ATOM 0 HE2 TYR A 1 3.349 -10.885 -2.109 1.00 0.00 H new ATOM 0 HH TYR A 1 4.010 -9.023 -3.124 1.00 0.00 H new ATOM 28 N LEU A 2 -2.879 -10.673 -1.659 1.00 0.00 N ATOM 29 CA LEU A 2 -3.311 -9.423 -1.050 1.00 0.00 C ATOM 30 C LEU A 2 -4.721 -9.024 -1.487 1.00 0.00 C ATOM 31 O LEU A 2 -4.895 -8.214 -2.398 1.00 0.00 O ATOM 32 CB LEU A 2 -2.286 -8.306 -1.308 1.00 0.00 C ATOM 33 CG LEU A 2 -1.155 -8.309 -0.270 1.00 0.00 C ATOM 34 CD1 LEU A 2 -0.278 -9.562 -0.319 1.00 0.00 C ATOM 35 CD2 LEU A 2 -0.262 -7.087 -0.500 1.00 0.00 C ATOM 0 H LEU A 2 -2.589 -11.367 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.362 -9.582 0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.863 -8.426 -2.305 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.791 -7.340 -1.291 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.634 -8.288 0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.499 -9.493 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.892 -10.443 -0.132 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.185 -9.644 -1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.544 -7.082 0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.161 -7.129 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.855 -6.178 -0.394 1.00 0.00 H new ATOM 47 N SER A 3 -5.735 -9.558 -0.793 1.00 0.00 N ATOM 48 CA SER A 3 -7.103 -9.081 -0.949 1.00 0.00 C ATOM 49 C SER A 3 -7.139 -7.643 -0.455 1.00 0.00 C ATOM 50 O SER A 3 -6.385 -7.284 0.444 1.00 0.00 O ATOM 51 CB SER A 3 -8.102 -9.978 -0.210 1.00 0.00 C ATOM 52 OG SER A 3 -7.945 -9.870 1.186 1.00 0.00 O ATOM 0 H SER A 3 -5.628 -10.318 -0.121 1.00 0.00 H new ATOM 0 HA SER A 3 -7.405 -9.119 -1.996 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.119 -9.700 -0.487 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.960 -11.015 -0.516 1.00 0.00 H new ATOM 0 HG SER A 3 -8.595 -10.451 1.634 1.00 0.00 H new ATOM 58 N GLU A 4 -7.981 -6.812 -1.071 1.00 0.00 N ATOM 59 CA GLU A 4 -8.028 -5.379 -0.817 1.00 0.00 C ATOM 60 C GLU A 4 -8.242 -5.076 0.671 1.00 0.00 C ATOM 61 O GLU A 4 -7.814 -4.032 1.159 1.00 0.00 O ATOM 62 CB GLU A 4 -9.128 -4.757 -1.689 1.00 0.00 C ATOM 63 CG GLU A 4 -8.938 -5.017 -3.193 1.00 0.00 C ATOM 64 CD GLU A 4 -7.709 -4.317 -3.770 1.00 0.00 C ATOM 65 OE1 GLU A 4 -7.851 -3.234 -4.335 1.00 0.00 O ATOM 66 OE2 GLU A 4 -6.517 -4.970 -3.635 1.00 0.00 O ATOM 0 H GLU A 4 -8.657 -7.123 -1.769 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.069 -4.935 -1.082 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.095 -5.154 -1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.154 -3.681 -1.515 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.851 -6.090 -3.362 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.826 -4.681 -3.729 1.00 0.00 H new ATOM 74 N GLN A 5 -8.908 -5.985 1.389 1.00 0.00 N ATOM 75 CA GLN A 5 -9.169 -5.862 2.811 1.00 0.00 C ATOM 76 C GLN A 5 -7.961 -6.279 3.669 1.00 0.00 C ATOM 77 O GLN A 5 -7.581 -5.545 4.580 1.00 0.00 O ATOM 78 CB GLN A 5 -10.442 -6.643 3.121 1.00 0.00 C ATOM 79 CG GLN A 5 -11.663 -5.804 2.723 1.00 0.00 C ATOM 80 CD GLN A 5 -11.777 -5.538 1.219 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.101 -6.448 0.460 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.514 -4.307 0.766 1.00 0.00 N ATOM 0 H GLN A 5 -9.285 -6.841 0.982 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.326 -4.816 3.075 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.444 -7.588 2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.484 -6.885 4.183 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.566 -6.313 3.060 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.621 -4.849 3.248 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.247 -3.570 1.418 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.580 -4.106 -0.232 1.00 0.00 H new ATOM 91 N ASP A 6 -7.347 -7.440 3.391 1.00 0.00 N ATOM 92 CA ASP A 6 -6.122 -7.869 4.079 1.00 0.00 C ATOM 93 C ASP A 6 -4.983 -6.875 3.866 1.00 0.00 C ATOM 94 O ASP A 6 -4.207 -6.591 4.771 1.00 0.00 O ATOM 95 CB ASP A 6 -5.681 -9.256 3.596 1.00 0.00 C ATOM 96 CG ASP A 6 -5.169 -10.113 4.749 1.00 0.00 C ATOM 97 OD1 ASP A 6 -3.959 -10.274 4.888 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.120 -10.651 5.564 1.00 0.00 O ATOM 0 H ASP A 6 -7.682 -8.101 2.690 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.352 -7.914 5.143 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.519 -9.758 3.113 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.898 -9.149 2.845 1.00 0.00 H new ATOM 104 N PHE A 7 -4.927 -6.350 2.645 1.00 0.00 N ATOM 105 CA PHE A 7 -4.099 -5.239 2.217 1.00 0.00 C ATOM 106 C PHE A 7 -4.294 -4.118 3.212 1.00 0.00 C ATOM 107 O PHE A 7 -3.338 -3.768 3.878 1.00 0.00 O ATOM 108 CB PHE A 7 -4.500 -4.865 0.785 1.00 0.00 C ATOM 109 CG PHE A 7 -4.030 -3.543 0.208 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.743 -2.352 0.451 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.938 -3.525 -0.674 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.457 -1.197 -0.294 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.674 -2.383 -1.447 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.460 -1.235 -1.281 1.00 0.00 C ATOM 0 H PHE A 7 -5.498 -6.717 1.883 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.037 -5.481 2.195 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.142 -5.656 0.126 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.589 -4.877 0.735 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.510 -2.328 1.211 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.299 -4.392 -0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.002 -0.283 -0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.869 -2.389 -2.166 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.298 -0.376 -1.915 1.00 0.00 H new ATOM 124 N VAL A 8 -5.515 -3.612 3.394 1.00 0.00 N ATOM 125 CA VAL A 8 -5.776 -2.570 4.375 1.00 0.00 C ATOM 126 C VAL A 8 -5.297 -2.949 5.780 1.00 0.00 C ATOM 127 O VAL A 8 -4.761 -2.091 6.481 1.00 0.00 O ATOM 128 CB VAL A 8 -7.264 -2.186 4.313 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.827 -1.635 5.633 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.424 -1.188 3.162 1.00 0.00 C ATOM 0 H VAL A 8 -6.338 -3.911 2.871 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.188 -1.687 4.125 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.853 -3.087 4.138 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.881 -1.389 5.504 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.723 -2.387 6.415 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.277 -0.738 5.917 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.469 -0.888 3.083 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.808 -0.309 3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.109 -1.655 2.229 1.00 0.00 H new ATOM 140 N SER A 9 -5.441 -4.219 6.177 1.00 0.00 N ATOM 141 CA SER A 9 -4.997 -4.659 7.497 1.00 0.00 C ATOM 142 C SER A 9 -3.473 -4.531 7.649 1.00 0.00 C ATOM 143 O SER A 9 -2.986 -4.101 8.692 1.00 0.00 O ATOM 144 CB SER A 9 -5.482 -6.088 7.769 1.00 0.00 C ATOM 145 OG SER A 9 -5.236 -6.442 9.113 1.00 0.00 O ATOM 0 H SER A 9 -5.859 -4.953 5.605 1.00 0.00 H new ATOM 0 HA SER A 9 -5.441 -4.005 8.247 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.548 -6.164 7.555 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.973 -6.785 7.103 1.00 0.00 H new ATOM 0 HG SER A 9 -5.552 -7.356 9.274 1.00 0.00 H new ATOM 151 N VAL A 10 -2.731 -4.897 6.599 1.00 0.00 N ATOM 152 CA VAL A 10 -1.272 -4.934 6.555 1.00 0.00 C ATOM 153 C VAL A 10 -0.683 -3.552 6.235 1.00 0.00 C ATOM 154 O VAL A 10 0.425 -3.231 6.666 1.00 0.00 O ATOM 155 CB VAL A 10 -0.864 -5.988 5.507 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.630 -5.956 5.161 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.213 -7.398 6.005 1.00 0.00 C ATOM 0 H VAL A 10 -3.154 -5.188 5.718 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.873 -5.208 7.531 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.423 -5.740 4.604 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.848 -6.723 4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.889 -4.977 4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.216 -6.145 6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.919 -8.132 5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.681 -7.597 6.935 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.287 -7.467 6.179 1.00 0.00 H new ATOM 167 N PHE A 11 -1.402 -2.743 5.450 1.00 0.00 N ATOM 168 CA PHE A 11 -0.928 -1.492 4.895 1.00 0.00 C ATOM 169 C PHE A 11 -1.131 -0.388 5.923 1.00 0.00 C ATOM 170 O PHE A 11 -0.268 0.477 6.071 1.00 0.00 O ATOM 171 CB PHE A 11 -1.629 -1.222 3.551 1.00 0.00 C ATOM 172 CG PHE A 11 -0.965 -1.919 2.370 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.734 -3.310 2.395 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.604 -1.186 1.222 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.146 -3.949 1.288 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.020 -1.823 0.121 1.00 0.00 C ATOM 177 CZ PHE A 11 0.245 -3.198 0.166 1.00 0.00 C ATOM 0 H PHE A 11 -2.362 -2.958 5.180 1.00 0.00 H new ATOM 0 HA PHE A 11 0.139 -1.535 4.679 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.667 -1.549 3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.644 -0.148 3.367 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.009 -3.886 3.266 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.780 -0.121 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.005 -5.018 1.300 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.226 -1.254 -0.764 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.748 -3.680 -0.659 1.00 0.00 H new ATOM 187 N GLY A 12 -2.257 -0.437 6.641 1.00 0.00 N ATOM 188 CA GLY A 12 -2.581 0.532 7.672 1.00 0.00 C ATOM 189 C GLY A 12 -3.179 1.789 7.049 1.00 0.00 C ATOM 190 O GLY A 12 -3.105 2.860 7.649 1.00 0.00 O ATOM 0 H GLY A 12 -2.968 -1.157 6.516 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.287 0.098 8.380 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.683 0.789 8.234 1.00 0.00 H new ATOM 194 N ILE A 13 -3.763 1.660 5.849 1.00 0.00 N ATOM 195 CA ILE A 13 -4.482 2.743 5.184 1.00 0.00 C ATOM 196 C ILE A 13 -5.801 2.178 4.662 1.00 0.00 C ATOM 197 O ILE A 13 -6.153 1.056 5.011 1.00 0.00 O ATOM 198 CB ILE A 13 -3.607 3.409 4.094 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.865 2.453 3.144 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.553 4.311 4.753 1.00 0.00 C ATOM 201 CD1 ILE A 13 -3.742 1.400 2.463 1.00 0.00 C ATOM 0 H ILE A 13 -3.746 0.792 5.313 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.711 3.548 5.882 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.322 3.959 3.483 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.370 3.044 2.373 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.083 1.943 3.706 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.940 4.777 3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.051 5.084 5.338 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.920 3.712 5.407 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.126 0.777 1.815 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.217 0.777 3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.509 1.895 1.867 1.00 0.00 H new ATOM 213 N THR A 14 -6.529 2.940 3.839 1.00 0.00 N ATOM 214 CA THR A 14 -7.691 2.476 3.093 1.00 0.00 C ATOM 215 C THR A 14 -7.453 2.459 1.599 1.00 0.00 C ATOM 216 O THR A 14 -6.595 3.158 1.074 1.00 0.00 O ATOM 217 CB THR A 14 -8.973 3.254 3.474 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.663 3.758 2.353 1.00 0.00 O ATOM 219 CG2 THR A 14 -8.723 4.496 4.333 1.00 0.00 C ATOM 0 H THR A 14 -6.316 3.923 3.673 1.00 0.00 H new ATOM 0 HA THR A 14 -7.853 1.439 3.386 1.00 0.00 H new ATOM 0 HB THR A 14 -9.542 2.500 4.018 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.464 4.238 2.651 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.673 4.982 4.555 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.239 4.203 5.265 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.078 5.189 3.792 1.00 0.00 H new ATOM 227 N ARG A 15 -8.274 1.639 0.942 1.00 0.00 N ATOM 228 CA ARG A 15 -8.411 1.549 -0.493 1.00 0.00 C ATOM 229 C ARG A 15 -8.650 2.940 -1.087 1.00 0.00 C ATOM 230 O ARG A 15 -8.103 3.274 -2.138 1.00 0.00 O ATOM 231 CB ARG A 15 -9.596 0.610 -0.782 1.00 0.00 C ATOM 232 CG ARG A 15 -9.282 -0.309 -1.947 1.00 0.00 C ATOM 233 CD ARG A 15 -10.545 -1.025 -2.424 1.00 0.00 C ATOM 234 NE ARG A 15 -10.232 -1.803 -3.622 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.099 -2.221 -4.558 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.416 -2.013 -4.422 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.630 -2.858 -5.639 1.00 0.00 N ATOM 0 H ARG A 15 -8.889 0.990 1.432 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.503 1.155 -0.950 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.821 0.017 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.486 1.198 -1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.853 0.268 -2.767 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.533 -1.042 -1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.925 -1.680 -1.640 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.329 -0.300 -2.641 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.253 -2.054 -3.761 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.774 -1.530 -3.598 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.061 -2.337 -5.143 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.628 -3.019 -5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.275 -3.182 -6.360 1.00 0.00 H new ATOM 251 N GLY A 16 -9.456 3.749 -0.387 1.00 0.00 N ATOM 252 CA GLY A 16 -9.783 5.110 -0.784 1.00 0.00 C ATOM 253 C GLY A 16 -8.544 6.003 -0.751 1.00 0.00 C ATOM 254 O GLY A 16 -8.213 6.637 -1.752 1.00 0.00 O ATOM 0 H GLY A 16 -9.903 3.464 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.207 5.108 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.545 5.514 -0.117 1.00 0.00 H new ATOM 258 N GLN A 17 -7.857 6.040 0.398 1.00 0.00 N ATOM 259 CA GLN A 17 -6.631 6.815 0.568 1.00 0.00 C ATOM 260 C GLN A 17 -5.574 6.383 -0.444 1.00 0.00 C ATOM 261 O GLN A 17 -4.926 7.226 -1.055 1.00 0.00 O ATOM 262 CB GLN A 17 -6.076 6.641 1.986 1.00 0.00 C ATOM 263 CG GLN A 17 -6.827 7.507 3.005 1.00 0.00 C ATOM 264 CD GLN A 17 -6.425 7.212 4.453 1.00 0.00 C ATOM 265 OE1 GLN A 17 -7.202 7.464 5.369 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.226 6.665 4.676 1.00 0.00 N ATOM 0 H GLN A 17 -8.140 5.531 1.235 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.875 7.865 0.403 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.147 5.593 2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.018 6.903 1.996 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.639 8.559 2.789 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.899 7.345 2.891 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.602 6.467 3.894 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.935 6.445 5.629 1.00 0.00 H new ATOM 275 N PHE A 18 -5.395 5.070 -0.614 1.00 0.00 N ATOM 276 CA PHE A 18 -4.380 4.504 -1.480 1.00 0.00 C ATOM 277 C PHE A 18 -4.578 4.981 -2.915 1.00 0.00 C ATOM 278 O PHE A 18 -3.623 5.420 -3.551 1.00 0.00 O ATOM 279 CB PHE A 18 -4.430 2.978 -1.386 1.00 0.00 C ATOM 280 CG PHE A 18 -3.287 2.289 -2.097 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.407 1.925 -3.451 1.00 0.00 C ATOM 282 CD2 PHE A 18 -2.103 2.002 -1.394 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.367 1.221 -4.083 1.00 0.00 C ATOM 284 CE2 PHE A 18 -1.062 1.300 -2.027 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.201 0.898 -3.366 1.00 0.00 C ATOM 0 H PHE A 18 -5.965 4.367 -0.143 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.394 4.840 -1.158 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.422 2.687 -0.336 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.372 2.627 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.297 2.186 -4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.993 2.321 -0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.463 0.929 -5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.157 1.070 -1.485 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.411 0.340 -3.846 1.00 0.00 H new ATOM 295 N ALA A 19 -5.821 4.924 -3.411 1.00 0.00 N ATOM 296 CA ALA A 19 -6.150 5.371 -4.757 1.00 0.00 C ATOM 297 C ALA A 19 -5.955 6.883 -4.939 1.00 0.00 C ATOM 298 O ALA A 19 -5.819 7.338 -6.072 1.00 0.00 O ATOM 299 CB ALA A 19 -7.595 4.975 -5.072 1.00 0.00 C ATOM 0 H ALA A 19 -6.620 4.567 -2.887 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.465 4.885 -5.452 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.852 5.305 -6.079 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.697 3.892 -5.009 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.266 5.446 -4.354 1.00 0.00 H new ATOM 305 N ALA A 20 -5.899 7.653 -3.841 1.00 0.00 N ATOM 306 CA ALA A 20 -5.634 9.086 -3.864 1.00 0.00 C ATOM 307 C ALA A 20 -4.130 9.374 -3.778 1.00 0.00 C ATOM 308 O ALA A 20 -3.663 10.348 -4.366 1.00 0.00 O ATOM 309 CB ALA A 20 -6.392 9.770 -2.723 1.00 0.00 C ATOM 0 H ALA A 20 -6.040 7.284 -2.901 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.987 9.491 -4.813 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.191 10.841 -2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.462 9.599 -2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.063 9.358 -1.769 1.00 0.00 H new ATOM 315 N LEU A 21 -3.375 8.544 -3.044 1.00 0.00 N ATOM 316 CA LEU A 21 -1.943 8.729 -2.832 1.00 0.00 C ATOM 317 C LEU A 21 -1.196 8.633 -4.171 1.00 0.00 C ATOM 318 O LEU A 21 -1.659 7.926 -5.064 1.00 0.00 O ATOM 319 CB LEU A 21 -1.418 7.655 -1.863 1.00 0.00 C ATOM 320 CG LEU A 21 -1.672 7.986 -0.382 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.302 6.785 0.496 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.861 9.204 0.078 1.00 0.00 C ATOM 0 H LEU A 21 -3.751 7.718 -2.578 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.772 9.716 -2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.890 6.702 -2.100 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.347 7.528 -2.020 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.732 8.218 -0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.485 7.029 1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.910 5.926 0.212 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.248 6.545 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.069 9.404 1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.203 9.002 -0.049 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.139 10.073 -0.519 1.00 0.00 H new ATOM 334 N PRO A 22 -0.044 9.314 -4.328 1.00 0.00 N ATOM 335 CA PRO A 22 0.776 9.228 -5.529 1.00 0.00 C ATOM 336 C PRO A 22 1.113 7.786 -5.907 1.00 0.00 C ATOM 337 O PRO A 22 1.352 6.960 -5.028 1.00 0.00 O ATOM 338 CB PRO A 22 2.062 9.988 -5.207 1.00 0.00 C ATOM 339 CG PRO A 22 1.631 10.999 -4.152 1.00 0.00 C ATOM 340 CD PRO A 22 0.548 10.248 -3.379 1.00 0.00 C ATOM 0 HA PRO A 22 0.237 9.646 -6.379 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.837 9.321 -4.829 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.468 10.480 -6.091 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.461 11.288 -3.507 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.245 11.913 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.972 9.721 -2.525 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.202 10.936 -2.989 1.00 0.00 H new ATOM 348 N GLY A 23 1.176 7.503 -7.213 1.00 0.00 N ATOM 349 CA GLY A 23 1.529 6.194 -7.747 1.00 0.00 C ATOM 350 C GLY A 23 2.854 5.670 -7.192 1.00 0.00 C ATOM 351 O GLY A 23 3.015 4.462 -7.021 1.00 0.00 O ATOM 0 H GLY A 23 0.978 8.194 -7.937 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.735 5.484 -7.513 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.593 6.254 -8.833 1.00 0.00 H new ATOM 355 N TRP A 24 3.801 6.567 -6.886 1.00 0.00 N ATOM 356 CA TRP A 24 5.046 6.172 -6.256 1.00 0.00 C ATOM 357 C TRP A 24 4.799 5.696 -4.832 1.00 0.00 C ATOM 358 O TRP A 24 5.299 4.644 -4.459 1.00 0.00 O ATOM 359 CB TRP A 24 6.095 7.293 -6.327 1.00 0.00 C ATOM 360 CG TRP A 24 6.018 8.331 -5.249 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.457 9.556 -5.338 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.499 8.211 -3.879 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.503 10.181 -4.108 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.126 9.385 -3.165 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.129 7.182 -3.145 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.376 9.536 -1.794 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.466 7.363 -1.793 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.088 8.534 -1.115 1.00 0.00 C ATOM 0 H TRP A 24 3.719 7.567 -7.068 1.00 0.00 H new ATOM 0 HA TRP A 24 5.459 5.330 -6.812 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.086 6.839 -6.298 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.001 7.791 -7.292 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.036 9.983 -6.236 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.126 11.110 -3.919 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.355 6.243 -3.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.026 10.411 -1.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.020 6.596 -1.271 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.344 8.663 -0.074 1.00 0.00 H new ATOM 379 N LYS A 25 4.079 6.469 -4.016 1.00 0.00 N ATOM 380 CA LYS A 25 3.852 6.095 -2.632 1.00 0.00 C ATOM 381 C LYS A 25 3.074 4.766 -2.623 1.00 0.00 C ATOM 382 O LYS A 25 3.287 3.929 -1.749 1.00 0.00 O ATOM 383 CB LYS A 25 3.168 7.250 -1.885 1.00 0.00 C ATOM 384 CG LYS A 25 2.458 6.838 -0.594 1.00 0.00 C ATOM 385 CD LYS A 25 3.432 6.311 0.474 1.00 0.00 C ATOM 386 CE LYS A 25 4.295 7.421 1.087 1.00 0.00 C ATOM 387 NZ LYS A 25 5.343 6.876 1.969 1.00 0.00 N ATOM 0 H LYS A 25 3.649 7.351 -4.294 1.00 0.00 H new ATOM 0 HA LYS A 25 4.783 5.923 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.916 8.006 -1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.442 7.717 -2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.914 7.694 -0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.720 6.068 -0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.866 5.818 1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.080 5.557 0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.757 8.004 0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.661 8.103 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.794 7.653 2.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.917 6.206 2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.058 6.385 1.396 1.00 0.00 H new ATOM 401 N GLN A 26 2.201 4.556 -3.622 1.00 0.00 N ATOM 402 CA GLN A 26 1.448 3.316 -3.772 1.00 0.00 C ATOM 403 C GLN A 26 2.401 2.136 -3.963 1.00 0.00 C ATOM 404 O GLN A 26 2.359 1.174 -3.195 1.00 0.00 O ATOM 405 CB GLN A 26 0.487 3.389 -4.967 1.00 0.00 C ATOM 406 CG GLN A 26 -0.730 4.285 -4.724 1.00 0.00 C ATOM 407 CD GLN A 26 -1.673 4.276 -5.930 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.765 3.284 -6.650 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.374 5.384 -6.162 1.00 0.00 N ATOM 0 H GLN A 26 2.003 5.247 -4.346 1.00 0.00 H new ATOM 0 HA GLN A 26 0.864 3.173 -2.863 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.030 3.758 -5.837 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.144 2.383 -5.208 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.265 3.944 -3.838 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.400 5.305 -4.524 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.274 6.190 -5.544 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.011 5.427 -6.957 1.00 0.00 H new ATOM 418 N LEU A 27 3.250 2.208 -4.997 1.00 0.00 N ATOM 419 CA LEU A 27 4.164 1.128 -5.344 1.00 0.00 C ATOM 420 C LEU A 27 5.190 0.902 -4.232 1.00 0.00 C ATOM 421 O LEU A 27 5.520 -0.238 -3.919 1.00 0.00 O ATOM 422 CB LEU A 27 4.763 1.398 -6.739 1.00 0.00 C ATOM 423 CG LEU A 27 6.070 2.203 -6.815 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.330 1.353 -6.586 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.184 2.838 -8.207 1.00 0.00 C ATOM 0 H LEU A 27 3.317 3.019 -5.612 1.00 0.00 H new ATOM 0 HA LEU A 27 3.632 0.180 -5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.934 0.436 -7.222 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.012 1.922 -7.330 1.00 0.00 H new ATOM 0 HG LEU A 27 6.021 2.947 -6.020 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.214 1.987 -6.654 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.286 0.896 -5.597 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.385 0.572 -7.344 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.109 3.412 -8.271 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.190 2.055 -8.965 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.334 3.500 -8.376 1.00 0.00 H new ATOM 437 N GLN A 28 5.648 1.992 -3.608 1.00 0.00 N ATOM 438 CA GLN A 28 6.543 1.989 -2.462 1.00 0.00 C ATOM 439 C GLN A 28 5.946 1.127 -1.349 1.00 0.00 C ATOM 440 O GLN A 28 6.609 0.207 -0.883 1.00 0.00 O ATOM 441 CB GLN A 28 6.819 3.435 -2.016 1.00 0.00 C ATOM 442 CG GLN A 28 7.829 3.558 -0.860 1.00 0.00 C ATOM 443 CD GLN A 28 7.222 4.218 0.379 1.00 0.00 C ATOM 444 OE1 GLN A 28 7.711 5.229 0.877 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.135 3.643 0.883 1.00 0.00 N ATOM 0 H GLN A 28 5.391 2.934 -3.904 1.00 0.00 H new ATOM 0 HA GLN A 28 7.504 1.549 -2.729 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.190 4.002 -2.870 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.879 3.895 -1.712 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.197 2.567 -0.596 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.689 4.139 -1.193 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.753 2.804 0.447 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.683 4.041 1.706 1.00 0.00 H new ATOM 454 N MET A 29 4.699 1.396 -0.934 1.00 0.00 N ATOM 455 CA MET A 29 4.043 0.608 0.099 1.00 0.00 C ATOM 456 C MET A 29 3.860 -0.852 -0.317 1.00 0.00 C ATOM 457 O MET A 29 4.070 -1.733 0.512 1.00 0.00 O ATOM 458 CB MET A 29 2.716 1.246 0.523 1.00 0.00 C ATOM 459 CG MET A 29 2.978 2.540 1.302 1.00 0.00 C ATOM 460 SD MET A 29 1.568 3.210 2.222 1.00 0.00 S ATOM 461 CE MET A 29 0.394 3.414 0.865 1.00 0.00 C ATOM 0 H MET A 29 4.130 2.157 -1.304 1.00 0.00 H new ATOM 0 HA MET A 29 4.702 0.604 0.967 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.109 1.459 -0.357 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.150 0.549 1.141 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.792 2.360 2.004 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.323 3.300 0.601 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.485 3.950 1.222 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.863 3.981 0.061 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.095 2.434 0.492 1.00 0.00 H new ATOM 471 N LYS A 30 3.503 -1.126 -1.580 1.00 0.00 N ATOM 472 CA LYS A 30 3.394 -2.499 -2.063 1.00 0.00 C ATOM 473 C LYS A 30 4.709 -3.259 -1.863 1.00 0.00 C ATOM 474 O LYS A 30 4.704 -4.330 -1.256 1.00 0.00 O ATOM 475 CB LYS A 30 2.924 -2.542 -3.522 1.00 0.00 C ATOM 476 CG LYS A 30 1.431 -2.208 -3.624 1.00 0.00 C ATOM 477 CD LYS A 30 0.964 -2.017 -5.073 1.00 0.00 C ATOM 478 CE LYS A 30 1.152 -3.279 -5.923 1.00 0.00 C ATOM 479 NZ LYS A 30 0.573 -3.114 -7.267 1.00 0.00 N ATOM 0 H LYS A 30 3.287 -0.415 -2.278 1.00 0.00 H new ATOM 0 HA LYS A 30 2.633 -3.005 -1.468 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.501 -1.833 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.109 -3.532 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.852 -3.008 -3.162 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.227 -1.299 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.089 -1.734 -5.077 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.518 -1.194 -5.524 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.215 -3.507 -6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.683 -4.128 -5.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.717 -3.985 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.446 -2.921 -7.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.038 -2.319 -7.750 1.00 0.00 H new ATOM 493 N LYS A 31 5.831 -2.702 -2.335 1.00 0.00 N ATOM 494 CA LYS A 31 7.143 -3.286 -2.114 1.00 0.00 C ATOM 495 C LYS A 31 7.455 -3.438 -0.626 1.00 0.00 C ATOM 496 O LYS A 31 7.931 -4.488 -0.214 1.00 0.00 O ATOM 497 CB LYS A 31 8.235 -2.433 -2.761 1.00 0.00 C ATOM 498 CG LYS A 31 8.160 -2.419 -4.286 1.00 0.00 C ATOM 499 CD LYS A 31 9.376 -1.727 -4.921 1.00 0.00 C ATOM 500 CE LYS A 31 10.700 -2.511 -4.844 1.00 0.00 C ATOM 501 NZ LYS A 31 11.425 -2.346 -3.567 1.00 0.00 N ATOM 0 H LYS A 31 5.847 -1.838 -2.877 1.00 0.00 H new ATOM 0 HA LYS A 31 7.125 -4.275 -2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.157 -1.411 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.211 -2.810 -2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.094 -3.443 -4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.249 -1.908 -4.599 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.152 -1.528 -5.969 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.517 -0.761 -4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.492 -3.570 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.347 -2.192 -5.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.445 -2.268 -3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.094 -1.484 -3.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.247 -3.170 -2.958 1.00 0.00 H new ATOM 515 N GLU A 32 7.224 -2.392 0.169 1.00 0.00 N ATOM 516 CA GLU A 32 7.669 -2.327 1.552 1.00 0.00 C ATOM 517 C GLU A 32 6.950 -3.367 2.411 1.00 0.00 C ATOM 518 O GLU A 32 7.606 -4.158 3.087 1.00 0.00 O ATOM 519 CB GLU A 32 7.446 -0.904 2.087 1.00 0.00 C ATOM 520 CG GLU A 32 8.563 0.059 1.661 1.00 0.00 C ATOM 521 CD GLU A 32 9.847 -0.137 2.464 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.849 0.141 3.662 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.933 -0.591 1.779 1.00 0.00 O ATOM 0 H GLU A 32 6.718 -1.561 -0.137 1.00 0.00 H new ATOM 0 HA GLU A 32 8.733 -2.559 1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.488 -0.528 1.727 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.388 -0.932 3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.776 -0.084 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.217 1.086 1.781 1.00 0.00 H new ATOM 531 N LYS A 33 5.613 -3.379 2.366 1.00 0.00 N ATOM 532 CA LYS A 33 4.797 -4.390 3.033 1.00 0.00 C ATOM 533 C LYS A 33 5.122 -5.784 2.483 1.00 0.00 C ATOM 534 O LYS A 33 5.069 -6.760 3.229 1.00 0.00 O ATOM 535 CB LYS A 33 3.308 -4.058 2.866 1.00 0.00 C ATOM 536 CG LYS A 33 2.784 -3.046 3.898 1.00 0.00 C ATOM 537 CD LYS A 33 3.597 -1.748 3.996 1.00 0.00 C ATOM 538 CE LYS A 33 2.852 -0.652 4.770 1.00 0.00 C ATOM 539 NZ LYS A 33 2.429 -1.088 6.115 1.00 0.00 N ATOM 0 H LYS A 33 5.067 -2.681 1.861 1.00 0.00 H new ATOM 0 HA LYS A 33 5.027 -4.389 4.098 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.143 -3.661 1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.728 -4.978 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.753 -2.795 3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.768 -3.523 4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.548 -1.954 4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.827 -1.389 2.993 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.496 0.223 4.862 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.975 -0.344 4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.007 -0.285 6.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.727 -1.850 6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.255 -1.437 6.643 1.00 0.00 H new ATOM 553 N GLY A 34 5.482 -5.864 1.196 1.00 0.00 N ATOM 554 CA GLY A 34 6.021 -7.051 0.556 1.00 0.00 C ATOM 555 C GLY A 34 7.301 -7.535 1.244 1.00 0.00 C ATOM 556 O GLY A 34 7.254 -8.417 2.099 1.00 0.00 O ATOM 0 H GLY A 34 5.400 -5.073 0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.275 -7.845 0.576 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.230 -6.836 -0.492 1.00 0.00 H new ATOM 560 N LEU A 35 8.451 -7.020 0.793 1.00 0.00 N ATOM 561 CA LEU A 35 9.779 -7.492 1.158 1.00 0.00 C ATOM 562 C LEU A 35 10.827 -6.404 0.880 1.00 0.00 C ATOM 563 O LEU A 35 11.903 -6.703 0.366 1.00 0.00 O ATOM 564 CB LEU A 35 10.088 -8.791 0.391 1.00 0.00 C ATOM 565 CG LEU A 35 10.014 -8.600 -1.137 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.208 -9.281 -1.816 1.00 0.00 C ATOM 567 CD2 LEU A 35 8.716 -9.179 -1.715 1.00 0.00 C ATOM 0 H LEU A 35 8.476 -6.236 0.141 1.00 0.00 H new ATOM 0 HA LEU A 35 9.813 -7.709 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.083 -9.143 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.382 -9.565 0.693 1.00 0.00 H new ATOM 0 HG LEU A 35 10.036 -7.528 -1.332 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.143 -9.138 -2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.135 -8.842 -1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.196 -10.347 -1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.698 -9.026 -2.794 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.666 -10.246 -1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 35 7.861 -8.676 -1.263 1.00 0.00 H new ATOM 579 N PHE A 36 10.485 -5.156 1.226 1.00 0.00 N ATOM 580 CA PHE A 36 11.232 -3.916 1.056 1.00 0.00 C ATOM 581 C PHE A 36 11.037 -3.346 -0.353 1.00 0.00 C ATOM 582 O PHE A 36 10.634 -2.164 -0.444 1.00 0.00 O ATOM 583 CB PHE A 36 12.708 -4.093 1.407 1.00 0.00 C ATOM 584 CG PHE A 36 13.471 -2.786 1.495 1.00 0.00 C ATOM 585 CD1 PHE A 36 13.549 -2.097 2.720 1.00 0.00 C ATOM 586 CD2 PHE A 36 14.085 -2.247 0.349 1.00 0.00 C ATOM 587 CE1 PHE A 36 14.221 -0.864 2.794 1.00 0.00 C ATOM 588 CE2 PHE A 36 14.757 -1.014 0.424 1.00 0.00 C ATOM 589 CZ PHE A 36 14.823 -0.322 1.645 1.00 0.00 C ATOM 590 OXT PHE A 36 11.297 -4.083 -1.329 1.00 0.00 O ATOM 0 H PHE A 36 9.587 -4.979 1.677 1.00 0.00 H new ATOM 0 HA PHE A 36 10.831 -3.186 1.759 1.00 0.00 H new ATOM 0 HB2 PHE A 36 12.786 -4.615 2.361 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.178 -4.729 0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 36 13.092 -2.516 3.604 1.00 0.00 H new ATOM 0 HD2 PHE A 36 14.040 -2.781 -0.589 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.275 -0.334 3.733 1.00 0.00 H new ATOM 0 HE2 PHE A 36 15.223 -0.599 -0.458 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.336 0.627 1.701 1.00 0.00 H new TER 600 PHE A 36