USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 26 GLN : amide:sc= 0.946 K(o=3.6,f=-4.4!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -162:sc= 2.7 (180deg=1.73) USER MOD Single : A 2 SER OG : rot 180:sc= 0.385 USER MOD Single : A 7 THR OG1 : rot 15:sc= 0.518 USER MOD Single : A 8 GLN : amide:sc= -0.247 K(o=-0.25,f=-1.4) USER MOD Single : A 12 MET CE :methyl 161:sc= 0 (180deg=-0.682) USER MOD Single : A 13 THR OG1 : rot 130:sc= 0.399 USER MOD Single : A 18 SER OG : rot 71:sc= 0.958 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.819 K(o=-0.82,f=-0.016) USER MOD Single : A 27 ASN : amide:sc= -0.108 K(o=-0.11,f=-0.69) USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= 0.881 (180deg=0.471) USER MOD Single : A 32 LYS NZ :NH3+ 136:sc= 0.843 (180deg=0.49) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.754 5.141 -2.712 1.00 0.00 C HETATM 2 O ACE A 0 8.141 4.543 -3.712 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.731 5.488 -1.595 1.00 0.00 C HETATM 0 H1 ACE A 0 8.760 6.569 -1.460 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.407 5.015 -0.668 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.726 5.128 -1.857 1.00 0.00 H new ATOM 7 N LEU A 1 6.488 5.533 -2.531 1.00 0.00 N ATOM 8 CA LEU A 1 5.427 5.391 -3.519 1.00 0.00 C ATOM 9 C LEU A 1 4.238 6.275 -3.139 1.00 0.00 C ATOM 10 O LEU A 1 4.217 6.861 -2.056 1.00 0.00 O ATOM 11 CB LEU A 1 5.016 3.916 -3.697 1.00 0.00 C ATOM 12 CG LEU A 1 4.807 3.086 -2.415 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.841 3.702 -1.395 1.00 0.00 C ATOM 14 CD2 LEU A 1 4.261 1.719 -2.837 1.00 0.00 C ATOM 0 H LEU A 1 6.170 5.970 -1.666 1.00 0.00 H new ATOM 0 HA LEU A 1 5.803 5.726 -4.486 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.090 3.890 -4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.779 3.422 -4.299 1.00 0.00 H new ATOM 0 HG LEU A 1 5.773 3.032 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.760 3.046 -0.529 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.217 4.675 -1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.859 3.824 -1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.100 1.103 -1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.316 1.851 -3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.978 1.229 -3.496 1.00 0.00 H new ATOM 26 N SER A 2 3.244 6.361 -4.029 1.00 0.00 N ATOM 27 CA SER A 2 1.963 6.980 -3.730 1.00 0.00 C ATOM 28 C SER A 2 1.058 5.941 -3.070 1.00 0.00 C ATOM 29 O SER A 2 1.112 4.760 -3.415 1.00 0.00 O ATOM 30 CB SER A 2 1.330 7.525 -5.016 1.00 0.00 C ATOM 31 OG SER A 2 1.053 6.478 -5.924 1.00 0.00 O ATOM 0 H SER A 2 3.313 5.999 -4.980 1.00 0.00 H new ATOM 0 HA SER A 2 2.101 7.818 -3.046 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.409 8.057 -4.776 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.003 8.246 -5.480 1.00 0.00 H new ATOM 0 HG SER A 2 0.648 6.848 -6.736 1.00 0.00 H new ATOM 37 N ILE A 3 0.204 6.384 -2.141 1.00 0.00 N ATOM 38 CA ILE A 3 -0.805 5.542 -1.514 1.00 0.00 C ATOM 39 C ILE A 3 -1.640 4.820 -2.580 1.00 0.00 C ATOM 40 O ILE A 3 -2.012 3.663 -2.394 1.00 0.00 O ATOM 41 CB ILE A 3 -1.640 6.394 -0.534 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.340 5.929 0.898 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.153 6.384 -0.804 1.00 0.00 C ATOM 44 CD1 ILE A 3 -1.944 4.570 1.277 1.00 0.00 C ATOM 0 H ILE A 3 0.199 7.347 -1.804 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.336 4.753 -0.927 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.341 7.432 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.259 5.879 1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.711 6.682 1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.658 7.009 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.347 6.773 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.529 5.363 -0.733 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.678 4.328 2.306 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.029 4.615 1.184 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.555 3.800 0.611 1.00 0.00 H new ATOM 56 N GLU A 4 -1.897 5.495 -3.708 1.00 0.00 N ATOM 57 CA GLU A 4 -2.639 4.939 -4.824 1.00 0.00 C ATOM 58 C GLU A 4 -1.900 3.758 -5.456 1.00 0.00 C ATOM 59 O GLU A 4 -2.492 2.694 -5.635 1.00 0.00 O ATOM 60 CB GLU A 4 -2.946 6.039 -5.848 1.00 0.00 C ATOM 61 CG GLU A 4 -4.154 5.649 -6.705 1.00 0.00 C ATOM 62 CD GLU A 4 -4.359 6.611 -7.871 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.166 6.216 -9.019 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.752 7.876 -7.542 1.00 0.00 O ATOM 0 H GLU A 4 -1.587 6.454 -3.863 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.586 4.548 -4.453 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.146 6.979 -5.333 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.078 6.204 -6.486 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.016 4.638 -7.088 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.050 5.635 -6.084 1.00 0.00 H new ATOM 72 N ASP A 5 -0.610 3.935 -5.777 1.00 0.00 N ATOM 73 CA ASP A 5 0.224 2.868 -6.319 1.00 0.00 C ATOM 74 C ASP A 5 0.224 1.659 -5.384 1.00 0.00 C ATOM 75 O ASP A 5 0.046 0.534 -5.847 1.00 0.00 O ATOM 76 CB ASP A 5 1.650 3.379 -6.551 1.00 0.00 C ATOM 77 CG ASP A 5 2.579 2.258 -7.014 1.00 0.00 C ATOM 78 OD1 ASP A 5 3.459 1.855 -6.257 1.00 0.00 O ATOM 79 OD2 ASP A 5 2.350 1.769 -8.267 1.00 0.00 O ATOM 0 H ASP A 5 -0.122 4.824 -5.666 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.189 2.553 -7.277 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.636 4.173 -7.298 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.036 3.815 -5.629 1.00 0.00 H new ATOM 85 N PHE A 6 0.407 1.901 -4.080 1.00 0.00 N ATOM 86 CA PHE A 6 0.376 0.859 -3.065 1.00 0.00 C ATOM 87 C PHE A 6 -0.912 0.034 -3.164 1.00 0.00 C ATOM 88 O PHE A 6 -0.844 -1.175 -3.384 1.00 0.00 O ATOM 89 CB PHE A 6 0.559 1.465 -1.665 1.00 0.00 C ATOM 90 CG PHE A 6 0.365 0.456 -0.553 1.00 0.00 C ATOM 91 CD1 PHE A 6 1.403 -0.430 -0.210 1.00 0.00 C ATOM 92 CD2 PHE A 6 -0.878 0.359 0.098 1.00 0.00 C ATOM 93 CE1 PHE A 6 1.144 -1.497 0.666 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.152 -0.735 0.933 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.151 -1.686 1.180 1.00 0.00 C ATOM 0 H PHE A 6 0.581 2.833 -3.705 1.00 0.00 H new ATOM 0 HA PHE A 6 1.209 0.178 -3.242 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.558 1.894 -1.589 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.150 2.283 -1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.393 -0.290 -0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.623 1.128 -0.045 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.940 -2.172 0.945 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.128 -0.844 1.383 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.375 -2.565 1.766 1.00 0.00 H new ATOM 105 N THR A 7 -2.077 0.677 -3.010 1.00 0.00 N ATOM 106 CA THR A 7 -3.367 0.014 -2.984 1.00 0.00 C ATOM 107 C THR A 7 -3.646 -0.750 -4.277 1.00 0.00 C ATOM 108 O THR A 7 -4.108 -1.886 -4.223 1.00 0.00 O ATOM 109 CB THR A 7 -4.457 1.063 -2.732 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.266 2.228 -3.507 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.519 1.459 -1.258 1.00 0.00 C ATOM 0 H THR A 7 -2.140 1.689 -2.899 1.00 0.00 H new ATOM 0 HA THR A 7 -3.362 -0.722 -2.180 1.00 0.00 H new ATOM 0 HB THR A 7 -5.397 0.596 -3.026 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.613 2.047 -4.215 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.302 2.204 -1.114 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.740 0.579 -0.654 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.560 1.877 -0.953 1.00 0.00 H new ATOM 119 N GLN A 8 -3.374 -0.128 -5.429 1.00 0.00 N ATOM 120 CA GLN A 8 -3.596 -0.724 -6.739 1.00 0.00 C ATOM 121 C GLN A 8 -2.753 -1.985 -6.917 1.00 0.00 C ATOM 122 O GLN A 8 -3.280 -3.033 -7.286 1.00 0.00 O ATOM 123 CB GLN A 8 -3.266 0.301 -7.830 1.00 0.00 C ATOM 124 CG GLN A 8 -4.340 1.393 -7.914 1.00 0.00 C ATOM 125 CD GLN A 8 -3.925 2.552 -8.820 1.00 0.00 C ATOM 126 OE1 GLN A 8 -2.739 2.804 -9.025 1.00 0.00 O ATOM 127 NE2 GLN A 8 -4.907 3.284 -9.349 1.00 0.00 N ATOM 0 H GLN A 8 -2.989 0.815 -5.472 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.644 -1.012 -6.820 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.297 0.756 -7.623 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.182 -0.204 -8.792 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.267 0.958 -8.287 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.546 1.774 -6.914 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.880 3.046 -9.158 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.684 4.081 -9.945 1.00 0.00 H new ATOM 136 N ALA A 9 -1.445 -1.877 -6.666 1.00 0.00 N ATOM 137 CA ALA A 9 -0.499 -2.954 -6.907 1.00 0.00 C ATOM 138 C ALA A 9 -0.720 -4.133 -5.957 1.00 0.00 C ATOM 139 O ALA A 9 -0.494 -5.275 -6.353 1.00 0.00 O ATOM 140 CB ALA A 9 0.930 -2.417 -6.813 1.00 0.00 C ATOM 0 H ALA A 9 -1.017 -1.032 -6.288 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.664 -3.336 -7.914 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.636 -3.228 -6.994 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.075 -1.636 -7.559 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.099 -2.004 -5.818 1.00 0.00 H new ATOM 146 N PHE A 10 -1.161 -3.876 -4.717 1.00 0.00 N ATOM 147 CA PHE A 10 -1.446 -4.937 -3.757 1.00 0.00 C ATOM 148 C PHE A 10 -2.823 -5.549 -3.993 1.00 0.00 C ATOM 149 O PHE A 10 -2.975 -6.768 -3.941 1.00 0.00 O ATOM 150 CB PHE A 10 -1.365 -4.423 -2.310 1.00 0.00 C ATOM 151 CG PHE A 10 -0.225 -5.034 -1.532 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.250 -6.401 -1.192 1.00 0.00 C ATOM 153 CD2 PHE A 10 0.880 -4.246 -1.179 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.868 -6.991 -0.581 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.996 -4.835 -0.568 1.00 0.00 C ATOM 156 CZ PHE A 10 2.008 -6.215 -0.309 1.00 0.00 C ATOM 0 H PHE A 10 -1.327 -2.935 -4.360 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.686 -5.704 -3.906 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.251 -3.339 -2.321 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.304 -4.640 -1.800 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.128 -6.994 -1.401 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.871 -3.185 -1.378 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.852 -8.039 -0.321 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.846 -4.227 -0.297 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.893 -6.680 0.099 1.00 0.00 H new ATOM 166 N GLY A 11 -3.825 -4.689 -4.195 1.00 0.00 N ATOM 167 CA GLY A 11 -5.225 -5.077 -4.203 1.00 0.00 C ATOM 168 C GLY A 11 -5.750 -5.197 -2.766 1.00 0.00 C ATOM 169 O GLY A 11 -6.651 -5.994 -2.513 1.00 0.00 O ATOM 0 H GLY A 11 -3.678 -3.693 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.811 -4.340 -4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.343 -6.028 -4.722 1.00 0.00 H new ATOM 173 N MET A 12 -5.164 -4.438 -1.825 1.00 0.00 N ATOM 174 CA MET A 12 -5.481 -4.478 -0.402 1.00 0.00 C ATOM 175 C MET A 12 -5.456 -3.065 0.178 1.00 0.00 C ATOM 176 O MET A 12 -4.930 -2.132 -0.429 1.00 0.00 O ATOM 177 CB MET A 12 -4.488 -5.403 0.320 1.00 0.00 C ATOM 178 CG MET A 12 -4.788 -5.678 1.796 1.00 0.00 C ATOM 179 SD MET A 12 -3.988 -7.140 2.524 1.00 0.00 S ATOM 180 CE MET A 12 -2.300 -7.011 1.874 1.00 0.00 C ATOM 0 H MET A 12 -4.435 -3.761 -2.049 1.00 0.00 H new ATOM 0 HA MET A 12 -6.485 -4.878 -0.258 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.457 -6.356 -0.209 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.493 -4.965 0.246 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.491 -4.803 2.374 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.867 -5.786 1.911 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.629 -7.617 2.482 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.278 -7.368 0.844 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.977 -5.970 1.904 1.00 0.00 H new ATOM 190 N THR A 13 -6.041 -2.941 1.369 1.00 0.00 N ATOM 191 CA THR A 13 -6.162 -1.709 2.137 1.00 0.00 C ATOM 192 C THR A 13 -4.920 -1.440 2.990 1.00 0.00 C ATOM 193 O THR A 13 -4.323 -2.380 3.517 1.00 0.00 O ATOM 194 CB THR A 13 -7.460 -1.697 2.985 1.00 0.00 C ATOM 195 OG1 THR A 13 -7.228 -1.245 4.295 1.00 0.00 O ATOM 196 CG2 THR A 13 -8.141 -3.061 3.150 1.00 0.00 C ATOM 0 H THR A 13 -6.463 -3.738 1.845 1.00 0.00 H new ATOM 0 HA THR A 13 -6.233 -0.889 1.422 1.00 0.00 H new ATOM 0 HB THR A 13 -8.106 -1.030 2.414 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.877 -0.546 4.520 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.039 -2.948 3.758 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.413 -3.453 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.456 -3.753 3.640 1.00 0.00 H new ATOM 204 N PRO A 14 -4.549 -0.159 3.180 1.00 0.00 N ATOM 205 CA PRO A 14 -3.537 0.237 4.145 1.00 0.00 C ATOM 206 C PRO A 14 -3.905 -0.226 5.555 1.00 0.00 C ATOM 207 O PRO A 14 -3.010 -0.505 6.344 1.00 0.00 O ATOM 208 CB PRO A 14 -3.470 1.768 4.098 1.00 0.00 C ATOM 209 CG PRO A 14 -4.045 2.113 2.730 1.00 0.00 C ATOM 210 CD PRO A 14 -5.093 1.025 2.530 1.00 0.00 C ATOM 0 HA PRO A 14 -2.577 -0.218 3.901 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.051 2.219 4.902 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.446 2.127 4.204 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.486 3.110 2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.282 2.090 1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.047 1.312 2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.274 0.844 1.471 1.00 0.00 H new ATOM 218 N ALA A 15 -5.207 -0.300 5.879 1.00 0.00 N ATOM 219 CA ALA A 15 -5.651 -0.662 7.222 1.00 0.00 C ATOM 220 C ALA A 15 -5.338 -2.131 7.511 1.00 0.00 C ATOM 221 O ALA A 15 -4.785 -2.448 8.563 1.00 0.00 O ATOM 222 CB ALA A 15 -7.140 -0.358 7.406 1.00 0.00 C ATOM 0 H ALA A 15 -5.966 -0.112 5.224 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.103 -0.055 7.943 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.446 -0.637 8.414 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.315 0.707 7.255 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.720 -0.928 6.680 1.00 0.00 H new ATOM 228 N ALA A 16 -5.658 -3.016 6.556 1.00 0.00 N ATOM 229 CA ALA A 16 -5.280 -4.424 6.618 1.00 0.00 C ATOM 230 C ALA A 16 -3.771 -4.569 6.798 1.00 0.00 C ATOM 231 O ALA A 16 -3.313 -5.400 7.579 1.00 0.00 O ATOM 232 CB ALA A 16 -5.728 -5.148 5.345 1.00 0.00 C ATOM 0 H ALA A 16 -6.187 -2.769 5.720 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.777 -4.875 7.477 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.440 -6.198 5.403 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.811 -5.073 5.246 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.252 -4.689 4.479 1.00 0.00 H new ATOM 238 N PHE A 17 -3.007 -3.742 6.079 1.00 0.00 N ATOM 239 CA PHE A 17 -1.558 -3.733 6.150 1.00 0.00 C ATOM 240 C PHE A 17 -1.090 -3.342 7.554 1.00 0.00 C ATOM 241 O PHE A 17 -0.252 -4.025 8.135 1.00 0.00 O ATOM 242 CB PHE A 17 -1.007 -2.785 5.070 1.00 0.00 C ATOM 243 CG PHE A 17 0.133 -3.363 4.260 1.00 0.00 C ATOM 244 CD1 PHE A 17 -0.053 -4.592 3.604 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.349 -2.671 4.119 1.00 0.00 C ATOM 246 CE1 PHE A 17 0.976 -5.139 2.825 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.401 -3.248 3.387 1.00 0.00 C ATOM 248 CZ PHE A 17 2.218 -4.490 2.756 1.00 0.00 C ATOM 0 H PHE A 17 -3.389 -3.056 5.427 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.171 -4.733 5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.817 -2.513 4.393 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.669 -1.866 5.548 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.992 -5.117 3.700 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.474 -1.699 4.572 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.813 -6.057 2.280 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.349 -2.737 3.310 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.035 -4.946 2.217 1.00 0.00 H new ATOM 258 N SER A 18 -1.657 -2.258 8.098 1.00 0.00 N ATOM 259 CA SER A 18 -1.260 -1.649 9.362 1.00 0.00 C ATOM 260 C SER A 18 -1.427 -2.614 10.535 1.00 0.00 C ATOM 261 O SER A 18 -0.651 -2.554 11.487 1.00 0.00 O ATOM 262 CB SER A 18 -2.063 -0.368 9.610 1.00 0.00 C ATOM 263 OG SER A 18 -1.767 0.598 8.625 1.00 0.00 O ATOM 0 H SER A 18 -2.431 -1.768 7.650 1.00 0.00 H new ATOM 0 HA SER A 18 -0.201 -1.400 9.289 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.130 -0.592 9.599 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.831 0.029 10.598 1.00 0.00 H new ATOM 0 HG SER A 18 -2.153 0.320 7.768 1.00 0.00 H new ATOM 269 N ALA A 19 -2.430 -3.498 10.463 1.00 0.00 N ATOM 270 CA ALA A 19 -2.688 -4.512 11.473 1.00 0.00 C ATOM 271 C ALA A 19 -1.468 -5.403 11.736 1.00 0.00 C ATOM 272 O ALA A 19 -1.299 -5.882 12.856 1.00 0.00 O ATOM 273 CB ALA A 19 -3.886 -5.360 11.043 1.00 0.00 C ATOM 0 H ALA A 19 -3.091 -3.523 9.686 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.909 -4.001 12.410 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.082 -6.121 11.798 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.763 -4.722 10.934 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.667 -5.842 10.090 1.00 0.00 H new ATOM 279 N LEU A 20 -0.625 -5.635 10.720 1.00 0.00 N ATOM 280 CA LEU A 20 0.544 -6.500 10.855 1.00 0.00 C ATOM 281 C LEU A 20 1.702 -5.724 11.493 1.00 0.00 C ATOM 282 O LEU A 20 1.757 -4.505 11.354 1.00 0.00 O ATOM 283 CB LEU A 20 1.018 -7.013 9.485 1.00 0.00 C ATOM 284 CG LEU A 20 -0.077 -7.351 8.462 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.606 -7.637 7.124 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.917 -8.555 8.899 1.00 0.00 C ATOM 0 H LEU A 20 -0.737 -5.230 9.791 1.00 0.00 H new ATOM 0 HA LEU A 20 0.254 -7.344 11.481 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.673 -6.260 9.047 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.622 -7.906 9.646 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.762 -6.507 8.377 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.148 -7.881 6.375 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.163 -6.756 6.804 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.290 -8.478 7.237 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.679 -8.759 8.147 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.273 -9.427 9.009 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.398 -8.336 9.853 1.00 0.00 H new ATOM 298 N PRO A 21 2.668 -6.398 12.141 1.00 0.00 N ATOM 299 CA PRO A 21 3.907 -5.766 12.563 1.00 0.00 C ATOM 300 C PRO A 21 4.669 -5.196 11.365 1.00 0.00 C ATOM 301 O PRO A 21 4.705 -5.800 10.293 1.00 0.00 O ATOM 302 CB PRO A 21 4.734 -6.848 13.262 1.00 0.00 C ATOM 303 CG PRO A 21 4.097 -8.162 12.808 1.00 0.00 C ATOM 304 CD PRO A 21 2.636 -7.783 12.575 1.00 0.00 C ATOM 0 HA PRO A 21 3.705 -4.930 13.233 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.784 -6.794 12.974 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.695 -6.741 14.346 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.564 -8.542 11.899 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.195 -8.939 13.566 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.179 -8.422 11.820 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.049 -7.897 13.486 1.00 0.00 H new ATOM 312 N ARG A 22 5.286 -4.031 11.588 1.00 0.00 N ATOM 313 CA ARG A 22 6.056 -3.245 10.635 1.00 0.00 C ATOM 314 C ARG A 22 7.011 -4.087 9.803 1.00 0.00 C ATOM 315 O ARG A 22 7.092 -3.909 8.588 1.00 0.00 O ATOM 316 CB ARG A 22 6.827 -2.186 11.437 1.00 0.00 C ATOM 317 CG ARG A 22 7.740 -1.247 10.634 1.00 0.00 C ATOM 318 CD ARG A 22 9.207 -1.680 10.476 1.00 0.00 C ATOM 319 NE ARG A 22 9.471 -2.380 9.213 1.00 0.00 N ATOM 320 CZ ARG A 22 10.697 -2.671 8.744 1.00 0.00 C ATOM 321 NH1 ARG A 22 11.797 -2.265 9.394 1.00 0.00 N ATOM 322 NH2 ARG A 22 10.823 -3.386 7.618 1.00 0.00 N ATOM 0 H ARG A 22 5.255 -3.587 12.506 1.00 0.00 H new ATOM 0 HA ARG A 22 5.374 -2.786 9.920 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.105 -1.577 11.980 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.436 -2.699 12.182 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.312 -1.125 9.639 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.724 -0.267 11.110 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.847 -0.800 10.537 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.479 -2.330 11.308 1.00 0.00 H new ATOM 0 HE ARG A 22 8.668 -2.666 8.652 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.710 -1.728 10.257 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.720 -2.493 9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.992 -3.706 7.122 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.750 -3.610 7.257 1.00 0.00 H new ATOM 336 N TRP A 23 7.765 -4.974 10.457 1.00 0.00 N ATOM 337 CA TRP A 23 8.792 -5.749 9.782 1.00 0.00 C ATOM 338 C TRP A 23 8.172 -6.618 8.690 1.00 0.00 C ATOM 339 O TRP A 23 8.678 -6.668 7.570 1.00 0.00 O ATOM 340 CB TRP A 23 9.601 -6.542 10.814 1.00 0.00 C ATOM 341 CG TRP A 23 8.983 -7.839 11.244 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.252 -8.027 12.362 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.983 -9.128 10.552 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.753 -9.312 12.393 1.00 0.00 N ATOM 345 CE2 TRP A 23 8.156 -10.030 11.285 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.542 -9.606 9.347 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.892 -11.333 10.841 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.284 -10.912 8.893 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.457 -11.774 9.635 1.00 0.00 C ATOM 0 H TRP A 23 7.678 -5.169 11.454 1.00 0.00 H new ATOM 0 HA TRP A 23 9.493 -5.086 9.275 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.588 -6.747 10.400 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.749 -5.918 11.695 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.082 -7.279 13.123 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.163 -9.684 13.138 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.179 -8.958 8.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.261 -11.990 11.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.724 -11.255 7.968 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.257 -12.773 9.277 1.00 0.00 H new ATOM 360 N LYS A 24 7.056 -7.275 9.026 1.00 0.00 N ATOM 361 CA LYS A 24 6.377 -8.199 8.145 1.00 0.00 C ATOM 362 C LYS A 24 5.764 -7.434 6.989 1.00 0.00 C ATOM 363 O LYS A 24 6.047 -7.721 5.833 1.00 0.00 O ATOM 364 CB LYS A 24 5.310 -8.968 8.931 1.00 0.00 C ATOM 365 CG LYS A 24 4.901 -10.242 8.188 1.00 0.00 C ATOM 366 CD LYS A 24 3.993 -11.135 9.042 1.00 0.00 C ATOM 367 CE LYS A 24 2.748 -10.379 9.511 1.00 0.00 C ATOM 368 NZ LYS A 24 1.784 -11.275 10.174 1.00 0.00 N ATOM 0 H LYS A 24 6.602 -7.170 9.933 1.00 0.00 H new ATOM 0 HA LYS A 24 7.087 -8.921 7.741 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.694 -9.225 9.918 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.437 -8.334 9.083 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.384 -9.975 7.266 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.794 -10.799 7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.693 -12.010 8.465 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.547 -11.499 9.907 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.041 -9.587 10.200 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.271 -9.899 8.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.954 -10.728 10.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.485 -12.017 9.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.232 -11.714 11.004 1.00 0.00 H new ATOM 382 N GLN A 25 4.947 -6.448 7.354 1.00 0.00 N ATOM 383 CA GLN A 25 4.249 -5.510 6.503 1.00 0.00 C ATOM 384 C GLN A 25 5.133 -5.032 5.350 1.00 0.00 C ATOM 385 O GLN A 25 4.759 -5.164 4.188 1.00 0.00 O ATOM 386 CB GLN A 25 3.816 -4.383 7.439 1.00 0.00 C ATOM 387 CG GLN A 25 2.799 -3.409 6.862 1.00 0.00 C ATOM 388 CD GLN A 25 2.368 -2.387 7.913 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.283 -1.198 7.620 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.102 -2.841 9.142 1.00 0.00 N ATOM 0 H GLN A 25 4.745 -6.278 8.339 1.00 0.00 H new ATOM 0 HA GLN A 25 3.387 -5.956 6.007 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.398 -4.825 8.343 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.701 -3.822 7.739 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.229 -2.894 6.003 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.928 -3.957 6.502 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.184 -3.837 9.347 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.817 -2.191 9.875 1.00 0.00 H new ATOM 399 N GLN A 26 6.326 -4.515 5.661 1.00 0.00 N ATOM 400 CA GLN A 26 7.229 -3.985 4.653 1.00 0.00 C ATOM 401 C GLN A 26 7.853 -5.111 3.826 1.00 0.00 C ATOM 402 O GLN A 26 8.066 -4.945 2.626 1.00 0.00 O ATOM 403 CB GLN A 26 8.296 -3.130 5.350 1.00 0.00 C ATOM 404 CG GLN A 26 8.348 -1.701 4.808 1.00 0.00 C ATOM 405 CD GLN A 26 9.553 -1.490 3.894 1.00 0.00 C ATOM 406 OE1 GLN A 26 9.445 -1.613 2.677 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.709 -1.176 4.481 1.00 0.00 N ATOM 0 H GLN A 26 6.685 -4.455 6.614 1.00 0.00 H new ATOM 0 HA GLN A 26 6.674 -3.359 3.954 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.092 -3.102 6.420 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.272 -3.599 5.224 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.432 -1.486 4.258 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.393 -0.997 5.639 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.757 -1.083 5.496 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.545 -1.029 3.915 1.00 0.00 H new ATOM 416 N ASN A 27 8.134 -6.258 4.458 1.00 0.00 N ATOM 417 CA ASN A 27 8.655 -7.424 3.765 1.00 0.00 C ATOM 418 C ASN A 27 7.660 -7.941 2.720 1.00 0.00 C ATOM 419 O ASN A 27 8.097 -8.360 1.654 1.00 0.00 O ATOM 420 CB ASN A 27 9.062 -8.514 4.766 1.00 0.00 C ATOM 421 CG ASN A 27 9.819 -9.658 4.093 1.00 0.00 C ATOM 422 OD1 ASN A 27 10.632 -9.432 3.200 1.00 0.00 O ATOM 423 ND2 ASN A 27 9.561 -10.895 4.518 1.00 0.00 N ATOM 0 H ASN A 27 8.004 -6.395 5.460 1.00 0.00 H new ATOM 0 HA ASN A 27 9.553 -7.128 3.224 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.686 -8.076 5.545 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.171 -8.908 5.255 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.045 -11.689 4.099 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.880 -11.047 5.262 1.00 0.00 H new ATOM 430 N LEU A 28 6.343 -7.883 2.982 1.00 0.00 N ATOM 431 CA LEU A 28 5.328 -8.280 2.004 1.00 0.00 C ATOM 432 C LEU A 28 5.528 -7.516 0.694 1.00 0.00 C ATOM 433 O LEU A 28 5.580 -8.108 -0.380 1.00 0.00 O ATOM 434 CB LEU A 28 3.894 -7.996 2.487 1.00 0.00 C ATOM 435 CG LEU A 28 3.510 -8.439 3.898 1.00 0.00 C ATOM 436 CD1 LEU A 28 2.009 -8.248 4.121 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.881 -9.892 4.139 1.00 0.00 C ATOM 0 H LEU A 28 5.959 -7.562 3.871 1.00 0.00 H new ATOM 0 HA LEU A 28 5.449 -9.354 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.725 -6.921 2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.206 -8.473 1.789 1.00 0.00 H new ATOM 0 HG LEU A 28 4.064 -7.821 4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.748 -8.567 5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.754 -7.196 3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.455 -8.845 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.595 -10.177 5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.358 -10.525 3.422 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.957 -10.018 4.017 1.00 0.00 H new ATOM 449 N LYS A 29 5.619 -6.188 0.813 1.00 0.00 N ATOM 450 CA LYS A 29 5.733 -5.246 -0.288 1.00 0.00 C ATOM 451 C LYS A 29 6.962 -5.553 -1.145 1.00 0.00 C ATOM 452 O LYS A 29 6.899 -5.497 -2.373 1.00 0.00 O ATOM 453 CB LYS A 29 5.773 -3.841 0.330 1.00 0.00 C ATOM 454 CG LYS A 29 5.541 -2.710 -0.674 1.00 0.00 C ATOM 455 CD LYS A 29 5.323 -1.361 0.030 1.00 0.00 C ATOM 456 CE LYS A 29 6.389 -1.009 1.075 1.00 0.00 C ATOM 457 NZ LYS A 29 7.744 -0.986 0.503 1.00 0.00 N ATOM 0 H LYS A 29 5.614 -5.727 1.723 1.00 0.00 H new ATOM 0 HA LYS A 29 4.883 -5.321 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.017 -3.778 1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.741 -3.694 0.809 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.398 -2.637 -1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.673 -2.943 -1.291 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.296 -0.573 -0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.347 -1.372 0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.163 -0.034 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.352 -1.735 1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.445 -1.049 1.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.862 -1.793 -0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.884 -0.099 -0.022 1.00 0.00 H new ATOM 471 N LYS A 30 8.074 -5.905 -0.492 1.00 0.00 N ATOM 472 CA LYS A 30 9.334 -6.215 -1.123 1.00 0.00 C ATOM 473 C LYS A 30 9.298 -7.587 -1.805 1.00 0.00 C ATOM 474 O LYS A 30 9.679 -7.701 -2.968 1.00 0.00 O ATOM 475 CB LYS A 30 10.406 -6.098 -0.038 1.00 0.00 C ATOM 476 CG LYS A 30 11.795 -6.183 -0.662 1.00 0.00 C ATOM 477 CD LYS A 30 12.875 -5.595 0.256 1.00 0.00 C ATOM 478 CE LYS A 30 13.177 -4.118 -0.040 1.00 0.00 C ATOM 479 NZ LYS A 30 11.985 -3.253 0.024 1.00 0.00 N ATOM 0 H LYS A 30 8.109 -5.981 0.525 1.00 0.00 H new ATOM 0 HA LYS A 30 9.560 -5.519 -1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.295 -5.153 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.279 -6.893 0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.032 -7.225 -0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.798 -5.650 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.555 -5.694 1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.791 -6.176 0.148 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.918 -3.756 0.673 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.623 -4.037 -1.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.279 -2.255 0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.376 -3.439 -0.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.457 -3.453 0.898 1.00 0.00 H new ATOM 493 N GLU A 31 8.820 -8.617 -1.094 1.00 0.00 N ATOM 494 CA GLU A 31 8.654 -9.977 -1.600 1.00 0.00 C ATOM 495 C GLU A 31 7.782 -9.994 -2.855 1.00 0.00 C ATOM 496 O GLU A 31 8.124 -10.649 -3.837 1.00 0.00 O ATOM 497 CB GLU A 31 8.023 -10.861 -0.518 1.00 0.00 C ATOM 498 CG GLU A 31 9.030 -11.202 0.588 1.00 0.00 C ATOM 499 CD GLU A 31 8.351 -11.880 1.775 1.00 0.00 C ATOM 500 OE1 GLU A 31 7.347 -11.373 2.274 1.00 0.00 O ATOM 501 OE2 GLU A 31 8.930 -13.032 2.216 1.00 0.00 O ATOM 0 H GLU A 31 8.530 -8.519 -0.121 1.00 0.00 H new ATOM 0 HA GLU A 31 9.638 -10.366 -1.862 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.164 -10.349 -0.084 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.651 -11.781 -0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.804 -11.857 0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.526 -10.291 0.923 1.00 0.00 H new ATOM 509 N LYS A 32 6.659 -9.265 -2.822 1.00 0.00 N ATOM 510 CA LYS A 32 5.724 -9.151 -3.931 1.00 0.00 C ATOM 511 C LYS A 32 6.347 -8.446 -5.144 1.00 0.00 C ATOM 512 O LYS A 32 5.798 -8.528 -6.241 1.00 0.00 O ATOM 513 CB LYS A 32 4.464 -8.430 -3.429 1.00 0.00 C ATOM 514 CG LYS A 32 3.282 -8.555 -4.400 1.00 0.00 C ATOM 515 CD LYS A 32 1.999 -8.045 -3.733 1.00 0.00 C ATOM 516 CE LYS A 32 0.749 -8.403 -4.548 1.00 0.00 C ATOM 517 NZ LYS A 32 0.736 -7.761 -5.873 1.00 0.00 N ATOM 0 H LYS A 32 6.376 -8.729 -2.002 1.00 0.00 H new ATOM 0 HA LYS A 32 5.457 -10.148 -4.281 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.178 -8.840 -2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.692 -7.375 -3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.483 -7.983 -5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.156 -9.595 -4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.915 -8.472 -2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.057 -6.963 -3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.697 -9.485 -4.672 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.140 -8.103 -3.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.439 -8.452 -6.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.070 -6.962 -5.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.690 -7.414 -6.100 1.00 0.00 H new ATOM 531 N GLY A 33 7.482 -7.756 -4.964 1.00 0.00 N ATOM 532 CA GLY A 33 8.144 -7.013 -6.024 1.00 0.00 C ATOM 533 C GLY A 33 7.483 -5.655 -6.262 1.00 0.00 C ATOM 534 O GLY A 33 7.702 -5.046 -7.307 1.00 0.00 O ATOM 0 H GLY A 33 7.964 -7.703 -4.067 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.193 -6.867 -5.765 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.121 -7.595 -6.945 1.00 0.00 H new ATOM 538 N LEU A 34 6.672 -5.184 -5.305 1.00 0.00 N ATOM 539 CA LEU A 34 6.017 -3.890 -5.371 1.00 0.00 C ATOM 540 C LEU A 34 7.065 -2.824 -5.053 1.00 0.00 C ATOM 541 O LEU A 34 7.340 -1.960 -5.883 1.00 0.00 O ATOM 542 CB LEU A 34 4.825 -3.900 -4.399 1.00 0.00 C ATOM 543 CG LEU A 34 3.805 -2.770 -4.601 1.00 0.00 C ATOM 544 CD1 LEU A 34 2.584 -3.084 -3.732 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.339 -1.392 -4.204 1.00 0.00 C ATOM 0 H LEU A 34 6.456 -5.706 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 34 5.613 -3.667 -6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.308 -4.855 -4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.208 -3.844 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 34 3.566 -2.725 -5.663 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.839 -2.298 -3.854 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.156 -4.039 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.886 -3.139 -2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.568 -0.641 -4.372 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.615 -1.399 -3.150 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.215 -1.154 -4.807 1.00 0.00 H new ATOM 557 N PHE A 35 7.674 -2.915 -3.863 1.00 0.00 N ATOM 558 CA PHE A 35 8.779 -2.064 -3.446 1.00 0.00 C ATOM 559 C PHE A 35 9.488 -2.715 -2.254 1.00 0.00 C ATOM 560 O PHE A 35 8.850 -2.832 -1.185 1.00 0.00 O ATOM 561 CB PHE A 35 8.263 -0.647 -3.131 1.00 0.00 C ATOM 562 CG PHE A 35 9.249 0.317 -2.487 1.00 0.00 C ATOM 563 CD1 PHE A 35 10.634 0.220 -2.731 1.00 0.00 C ATOM 564 CD2 PHE A 35 8.767 1.330 -1.636 1.00 0.00 C ATOM 565 CE1 PHE A 35 11.531 1.070 -2.061 1.00 0.00 C ATOM 566 CE2 PHE A 35 9.665 2.160 -0.944 1.00 0.00 C ATOM 567 CZ PHE A 35 11.047 2.030 -1.156 1.00 0.00 C ATOM 568 OXT PHE A 35 10.668 -3.091 -2.419 1.00 0.00 O ATOM 0 H PHE A 35 7.402 -3.597 -3.155 1.00 0.00 H new ATOM 0 HA PHE A 35 9.508 -1.960 -4.250 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.909 -0.200 -4.060 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.399 -0.739 -2.473 1.00 0.00 H new ATOM 0 HD1 PHE A 35 11.007 -0.509 -3.435 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.703 1.470 -1.515 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.592 0.985 -2.242 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.292 2.898 -0.249 1.00 0.00 H new ATOM 0 HZ PHE A 35 11.738 2.667 -0.624 1.00 0.00 H new TER 578 PHE A 35