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= 1.56 K(o=5.3,f=-14!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -150:sc= 1.74 (180deg=0.825) USER MOD Set 1.3: A 30 LYS NZ :NH3+ 169:sc= 1.96 (180deg=0.902) USER MOD Set 2.1: A 7 THR OG1 : rot -83:sc= 0.708 USER MOD Set 2.2: A 8 GLN : amide:sc= -0.0414 X(o=0.67,f=0.73) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -178:sc= 0 (180deg=-0.0157) USER MOD Single : A 13 THR OG1 : rot 130:sc= 0.36 USER MOD Single : A 18 SER OG : rot -28:sc= 0.443 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.06 K(o=-1.1,f=-5.9!) USER MOD Single : A 27 ASN : amide:sc= -0.0115 X(o=-0.011,f=-0.073) USER MOD Single : A 32 LYS NZ :NH3+ 152:sc= 0.304 (180deg=0.0338) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.053 4.282 -1.305 1.00 0.00 C HETATM 2 O ACE A 0 7.615 5.239 -1.832 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.432 3.850 0.106 1.00 0.00 C HETATM 0 H1 ACE A 0 6.558 3.915 0.754 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.794 2.822 0.087 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.216 4.504 0.488 1.00 0.00 H new ATOM 7 N LEU A 1 6.084 3.575 -1.898 1.00 0.00 N ATOM 8 CA LEU A 1 5.541 3.856 -3.225 1.00 0.00 C ATOM 9 C LEU A 1 4.176 4.564 -3.151 1.00 0.00 C ATOM 10 O LEU A 1 3.415 4.540 -4.117 1.00 0.00 O ATOM 11 CB LEU A 1 5.470 2.539 -4.022 1.00 0.00 C ATOM 12 CG LEU A 1 4.892 1.330 -3.258 1.00 0.00 C ATOM 13 CD1 LEU A 1 3.559 1.602 -2.554 1.00 0.00 C ATOM 14 CD2 LEU A 1 4.666 0.171 -4.233 1.00 0.00 C ATOM 0 H LEU A 1 5.646 2.769 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 1 6.203 4.549 -3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.865 2.706 -4.913 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.474 2.286 -4.361 1.00 0.00 H new ATOM 0 HG LEU A 1 5.628 1.096 -2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.227 0.699 -2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.688 2.404 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.812 1.898 -3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.258 -0.684 -3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.965 0.479 -5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.614 -0.109 -4.692 1.00 0.00 H new ATOM 26 N SER A 2 3.878 5.218 -2.020 1.00 0.00 N ATOM 27 CA SER A 2 2.633 5.933 -1.754 1.00 0.00 C ATOM 28 C SER A 2 1.402 5.018 -1.711 1.00 0.00 C ATOM 29 O SER A 2 1.419 3.883 -2.184 1.00 0.00 O ATOM 30 CB SER A 2 2.428 7.087 -2.747 1.00 0.00 C ATOM 31 OG SER A 2 3.652 7.728 -3.046 1.00 0.00 O ATOM 0 H SER A 2 4.529 5.262 -1.236 1.00 0.00 H new ATOM 0 HA SER A 2 2.737 6.352 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.981 6.705 -3.665 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.728 7.810 -2.328 1.00 0.00 H new ATOM 0 HG SER A 2 3.493 8.457 -3.681 1.00 0.00 H new ATOM 37 N ILE A 3 0.313 5.537 -1.135 1.00 0.00 N ATOM 38 CA ILE A 3 -0.946 4.831 -0.966 1.00 0.00 C ATOM 39 C ILE A 3 -1.512 4.415 -2.331 1.00 0.00 C ATOM 40 O ILE A 3 -2.121 3.352 -2.449 1.00 0.00 O ATOM 41 CB ILE A 3 -1.905 5.730 -0.143 1.00 0.00 C ATOM 42 CG1 ILE A 3 -2.021 5.098 1.251 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.299 5.891 -0.773 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.940 5.852 2.217 1.00 0.00 C ATOM 0 H ILE A 3 0.290 6.487 -0.765 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.805 3.903 -0.412 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.492 6.738 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.387 4.077 1.144 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.026 5.035 1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.912 6.533 -0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.202 6.341 -1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.772 4.913 -0.865 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.962 5.335 3.176 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.565 6.866 2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.948 5.893 1.803 1.00 0.00 H new ATOM 56 N GLU A 4 -1.308 5.248 -3.359 1.00 0.00 N ATOM 57 CA GLU A 4 -1.862 5.039 -4.684 1.00 0.00 C ATOM 58 C GLU A 4 -1.312 3.775 -5.333 1.00 0.00 C ATOM 59 O GLU A 4 -2.084 2.890 -5.699 1.00 0.00 O ATOM 60 CB GLU A 4 -1.643 6.294 -5.545 1.00 0.00 C ATOM 61 CG GLU A 4 -2.608 6.377 -6.737 1.00 0.00 C ATOM 62 CD GLU A 4 -2.305 5.349 -7.826 1.00 0.00 C ATOM 63 OE1 GLU A 4 -1.142 5.148 -8.167 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.383 4.705 -8.358 1.00 0.00 O ATOM 0 H GLU A 4 -0.745 6.095 -3.283 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.937 4.880 -4.595 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.765 7.181 -4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.617 6.301 -5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.628 6.231 -6.382 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.560 7.378 -7.167 1.00 0.00 H new ATOM 72 N ASP A 5 0.011 3.677 -5.479 1.00 0.00 N ATOM 73 CA ASP A 5 0.600 2.506 -6.106 1.00 0.00 C ATOM 74 C ASP A 5 0.375 1.275 -5.228 1.00 0.00 C ATOM 75 O ASP A 5 0.174 0.185 -5.755 1.00 0.00 O ATOM 76 CB ASP A 5 2.084 2.733 -6.408 1.00 0.00 C ATOM 77 CG ASP A 5 2.553 1.822 -7.540 1.00 0.00 C ATOM 78 OD1 ASP A 5 3.102 0.756 -7.279 1.00 0.00 O ATOM 79 OD2 ASP A 5 2.314 2.276 -8.804 1.00 0.00 O ATOM 0 H ASP A 5 0.680 4.385 -5.175 1.00 0.00 H new ATOM 0 HA ASP A 5 0.107 2.330 -7.062 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.249 3.775 -6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.675 2.542 -5.513 1.00 0.00 H new ATOM 85 N PHE A 6 0.368 1.457 -3.897 1.00 0.00 N ATOM 86 CA PHE A 6 0.127 0.384 -2.945 1.00 0.00 C ATOM 87 C PHE A 6 -1.203 -0.316 -3.228 1.00 0.00 C ATOM 88 O PHE A 6 -1.218 -1.520 -3.474 1.00 0.00 O ATOM 89 CB PHE A 6 0.159 0.904 -1.499 1.00 0.00 C ATOM 90 CG PHE A 6 -0.135 -0.203 -0.510 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.854 -1.158 -0.224 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.421 -0.345 0.042 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.493 -2.356 0.407 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.787 -1.553 0.659 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.843 -2.585 0.778 1.00 0.00 C ATOM 0 H PHE A 6 0.532 2.363 -3.458 1.00 0.00 H new ATOM 0 HA PHE A 6 0.930 -0.343 -3.064 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.138 1.334 -1.286 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.573 1.703 -1.381 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.884 -0.971 -0.488 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.125 0.472 -0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.244 -3.106 0.609 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.789 -1.687 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.143 -3.552 1.154 1.00 0.00 H new ATOM 105 N THR A 7 -2.316 0.426 -3.170 1.00 0.00 N ATOM 106 CA THR A 7 -3.653 -0.118 -3.283 1.00 0.00 C ATOM 107 C THR A 7 -3.842 -0.872 -4.600 1.00 0.00 C ATOM 108 O THR A 7 -4.338 -1.994 -4.592 1.00 0.00 O ATOM 109 CB THR A 7 -4.673 1.014 -3.111 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.321 2.165 -3.851 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.848 1.379 -1.635 1.00 0.00 C ATOM 0 H THR A 7 -2.300 1.438 -3.041 1.00 0.00 H new ATOM 0 HA THR A 7 -3.812 -0.850 -2.492 1.00 0.00 H new ATOM 0 HB THR A 7 -5.620 0.641 -3.500 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.669 2.693 -3.344 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.577 2.184 -1.543 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.199 0.507 -1.084 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.892 1.706 -1.225 1.00 0.00 H new ATOM 119 N GLN A 8 -3.420 -0.276 -5.718 1.00 0.00 N ATOM 120 CA GLN A 8 -3.467 -0.908 -7.030 1.00 0.00 C ATOM 121 C GLN A 8 -2.589 -2.165 -7.089 1.00 0.00 C ATOM 122 O GLN A 8 -3.000 -3.161 -7.680 1.00 0.00 O ATOM 123 CB GLN A 8 -3.066 0.125 -8.092 1.00 0.00 C ATOM 124 CG GLN A 8 -4.269 0.949 -8.576 1.00 0.00 C ATOM 125 CD GLN A 8 -5.141 1.504 -7.451 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.253 1.029 -7.233 1.00 0.00 O ATOM 127 NE2 GLN A 8 -4.647 2.508 -6.728 1.00 0.00 N ATOM 0 H GLN A 8 -3.033 0.668 -5.733 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.484 -1.246 -7.230 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.310 0.794 -7.680 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.611 -0.385 -8.941 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.906 1.779 -9.183 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.885 0.326 -9.224 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.720 2.878 -6.936 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.196 2.906 -5.966 1.00 0.00 H new ATOM 136 N ALA A 9 -1.394 -2.132 -6.486 1.00 0.00 N ATOM 137 CA ALA A 9 -0.448 -3.241 -6.535 1.00 0.00 C ATOM 138 C ALA A 9 -0.905 -4.442 -5.701 1.00 0.00 C ATOM 139 O ALA A 9 -0.611 -5.581 -6.066 1.00 0.00 O ATOM 140 CB ALA A 9 0.937 -2.778 -6.071 1.00 0.00 C ATOM 0 H ALA A 9 -1.060 -1.331 -5.950 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.397 -3.569 -7.573 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.633 -3.616 -6.112 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.291 -1.979 -6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.873 -2.409 -5.047 1.00 0.00 H new ATOM 146 N PHE A 10 -1.574 -4.196 -4.567 1.00 0.00 N ATOM 147 CA PHE A 10 -1.873 -5.231 -3.584 1.00 0.00 C ATOM 148 C PHE A 10 -3.327 -5.682 -3.673 1.00 0.00 C ATOM 149 O PHE A 10 -3.613 -6.864 -3.488 1.00 0.00 O ATOM 150 CB PHE A 10 -1.561 -4.710 -2.175 1.00 0.00 C ATOM 151 CG PHE A 10 -0.296 -5.319 -1.619 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.309 -6.593 -1.022 1.00 0.00 C ATOM 153 CD2 PHE A 10 0.912 -4.617 -1.752 1.00 0.00 C ATOM 154 CE1 PHE A 10 0.898 -7.175 -0.591 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.100 -5.164 -1.248 1.00 0.00 C ATOM 156 CZ PHE A 10 2.100 -6.456 -0.704 1.00 0.00 C ATOM 0 H PHE A 10 -1.921 -3.272 -4.310 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.247 -6.097 -3.798 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.460 -3.625 -2.203 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.395 -4.936 -1.511 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.242 -7.122 -0.895 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.926 -3.655 -2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.900 -8.171 -0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.015 -4.591 -1.279 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.026 -6.900 -0.371 1.00 0.00 H new ATOM 166 N GLY A 11 -4.245 -4.740 -3.905 1.00 0.00 N ATOM 167 CA GLY A 11 -5.674 -4.986 -3.803 1.00 0.00 C ATOM 168 C GLY A 11 -6.108 -5.149 -2.344 1.00 0.00 C ATOM 169 O GLY A 11 -7.109 -5.813 -2.080 1.00 0.00 O ATOM 0 H GLY A 11 -4.010 -3.783 -4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.221 -4.159 -4.257 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.931 -5.885 -4.364 1.00 0.00 H new ATOM 173 N MET A 12 -5.360 -4.547 -1.405 1.00 0.00 N ATOM 174 CA MET A 12 -5.689 -4.498 0.014 1.00 0.00 C ATOM 175 C MET A 12 -5.834 -3.038 0.428 1.00 0.00 C ATOM 176 O MET A 12 -5.315 -2.129 -0.221 1.00 0.00 O ATOM 177 CB MET A 12 -4.585 -5.171 0.850 1.00 0.00 C ATOM 178 CG MET A 12 -5.057 -5.733 2.195 1.00 0.00 C ATOM 179 SD MET A 12 -3.753 -6.277 3.338 1.00 0.00 S ATOM 180 CE MET A 12 -2.824 -7.464 2.328 1.00 0.00 C ATOM 0 H MET A 12 -4.486 -4.070 -1.627 1.00 0.00 H new ATOM 0 HA MET A 12 -6.622 -5.034 0.189 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.148 -5.981 0.266 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.792 -4.446 1.032 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.654 -4.970 2.695 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.717 -6.578 2.001 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.020 -7.897 2.923 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.492 -8.256 1.991 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.401 -6.953 1.463 1.00 0.00 H new ATOM 190 N THR A 13 -6.517 -2.844 1.552 1.00 0.00 N ATOM 191 CA THR A 13 -6.605 -1.578 2.259 1.00 0.00 C ATOM 192 C THR A 13 -5.304 -1.297 3.011 1.00 0.00 C ATOM 193 O THR A 13 -4.735 -2.215 3.606 1.00 0.00 O ATOM 194 CB THR A 13 -7.840 -1.512 3.188 1.00 0.00 C ATOM 195 OG1 THR A 13 -7.514 -0.978 4.447 1.00 0.00 O ATOM 196 CG2 THR A 13 -8.504 -2.864 3.480 1.00 0.00 C ATOM 0 H THR A 13 -7.041 -3.591 2.008 1.00 0.00 H new ATOM 0 HA THR A 13 -6.743 -0.790 1.519 1.00 0.00 H new ATOM 0 HB THR A 13 -8.531 -0.883 2.627 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.147 -0.265 4.673 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.359 -2.715 4.139 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.840 -3.314 2.546 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.785 -3.526 3.963 1.00 0.00 H new ATOM 204 N PRO A 14 -4.848 -0.031 3.029 1.00 0.00 N ATOM 205 CA PRO A 14 -3.767 0.406 3.892 1.00 0.00 C ATOM 206 C PRO A 14 -4.048 0.070 5.357 1.00 0.00 C ATOM 207 O PRO A 14 -3.102 -0.155 6.105 1.00 0.00 O ATOM 208 CB PRO A 14 -3.661 1.923 3.704 1.00 0.00 C ATOM 209 CG PRO A 14 -4.241 2.146 2.312 1.00 0.00 C ATOM 210 CD PRO A 14 -5.335 1.086 2.235 1.00 0.00 C ATOM 0 HA PRO A 14 -2.838 -0.101 3.632 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.224 2.463 4.465 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.628 2.265 3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.643 3.153 2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.490 2.011 1.533 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.278 1.466 2.628 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.518 0.785 1.204 1.00 0.00 H new ATOM 218 N ALA A 15 -5.326 0.037 5.774 1.00 0.00 N ATOM 219 CA ALA A 15 -5.674 -0.212 7.171 1.00 0.00 C ATOM 220 C ALA A 15 -5.387 -1.666 7.549 1.00 0.00 C ATOM 221 O ALA A 15 -4.792 -1.932 8.593 1.00 0.00 O ATOM 222 CB ALA A 15 -7.136 0.156 7.443 1.00 0.00 C ATOM 0 H ALA A 15 -6.128 0.180 5.160 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.050 0.425 7.798 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.371 -0.038 8.489 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.292 1.213 7.226 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.787 -0.445 6.807 1.00 0.00 H new ATOM 228 N ALA A 16 -5.788 -2.608 6.688 1.00 0.00 N ATOM 229 CA ALA A 16 -5.468 -4.019 6.856 1.00 0.00 C ATOM 230 C ALA A 16 -3.957 -4.227 6.852 1.00 0.00 C ATOM 231 O ALA A 16 -3.421 -4.922 7.713 1.00 0.00 O ATOM 232 CB ALA A 16 -6.103 -4.830 5.725 1.00 0.00 C ATOM 0 H ALA A 16 -6.344 -2.407 5.856 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.865 -4.356 7.813 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.862 -5.885 5.854 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.185 -4.700 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.716 -4.484 4.767 1.00 0.00 H new ATOM 238 N PHE A 17 -3.276 -3.622 5.872 1.00 0.00 N ATOM 239 CA PHE A 17 -1.843 -3.773 5.697 1.00 0.00 C ATOM 240 C PHE A 17 -1.081 -3.250 6.915 1.00 0.00 C ATOM 241 O PHE A 17 -0.154 -3.905 7.383 1.00 0.00 O ATOM 242 CB PHE A 17 -1.405 -3.055 4.414 1.00 0.00 C ATOM 243 CG PHE A 17 -0.135 -3.613 3.806 1.00 0.00 C ATOM 244 CD1 PHE A 17 -0.173 -4.885 3.210 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.061 -2.872 3.789 1.00 0.00 C ATOM 246 CE1 PHE A 17 0.939 -5.373 2.514 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.205 -3.401 3.162 1.00 0.00 C ATOM 248 CZ PHE A 17 2.141 -4.653 2.523 1.00 0.00 C ATOM 0 H PHE A 17 -3.713 -3.013 5.180 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.607 -4.833 5.603 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.208 -3.120 3.680 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.258 -1.997 4.632 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.065 -5.489 3.289 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.101 -1.899 4.256 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.871 -6.304 1.970 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.131 -2.846 3.171 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.018 -5.059 2.040 1.00 0.00 H new ATOM 258 N SER A 18 -1.484 -2.081 7.425 1.00 0.00 N ATOM 259 CA SER A 18 -0.797 -1.362 8.492 1.00 0.00 C ATOM 260 C SER A 18 -0.850 -2.122 9.818 1.00 0.00 C ATOM 261 O SER A 18 0.075 -2.009 10.621 1.00 0.00 O ATOM 262 CB SER A 18 -1.351 0.057 8.651 1.00 0.00 C ATOM 263 OG SER A 18 -2.705 0.028 9.043 1.00 0.00 O ATOM 0 H SER A 18 -2.320 -1.600 7.095 1.00 0.00 H new ATOM 0 HA SER A 18 0.251 -1.285 8.203 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.765 0.599 9.393 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.252 0.598 7.710 1.00 0.00 H new ATOM 0 HG SER A 18 -3.123 -0.795 8.714 1.00 0.00 H new ATOM 269 N ALA A 19 -1.928 -2.887 10.035 1.00 0.00 N ATOM 270 CA ALA A 19 -2.148 -3.670 11.242 1.00 0.00 C ATOM 271 C ALA A 19 -1.051 -4.713 11.481 1.00 0.00 C ATOM 272 O ALA A 19 -0.809 -5.075 12.632 1.00 0.00 O ATOM 273 CB ALA A 19 -3.522 -4.342 11.168 1.00 0.00 C ATOM 0 H ALA A 19 -2.684 -2.976 9.356 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.112 -2.986 12.090 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.689 -4.929 12.071 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.296 -3.579 11.083 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.560 -4.997 10.297 1.00 0.00 H new ATOM 279 N LEU A 20 -0.390 -5.205 10.422 1.00 0.00 N ATOM 280 CA LEU A 20 0.659 -6.213 10.580 1.00 0.00 C ATOM 281 C LEU A 20 1.896 -5.585 11.236 1.00 0.00 C ATOM 282 O LEU A 20 2.074 -4.371 11.150 1.00 0.00 O ATOM 283 CB LEU A 20 1.085 -6.809 9.224 1.00 0.00 C ATOM 284 CG LEU A 20 -0.056 -7.160 8.255 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.566 -7.536 6.905 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.909 -8.313 8.792 1.00 0.00 C ATOM 0 H LEU A 20 -0.564 -4.922 9.458 1.00 0.00 H new ATOM 0 HA LEU A 20 0.251 -7.007 11.205 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.749 -6.100 8.730 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.666 -7.712 9.413 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.716 -6.300 8.143 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.224 -7.790 6.198 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.139 -6.692 6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.226 -8.394 7.035 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.707 -8.536 8.083 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.284 -9.196 8.925 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.344 -8.028 9.750 1.00 0.00 H new ATOM 298 N PRO A 21 2.785 -6.378 11.861 1.00 0.00 N ATOM 299 CA PRO A 21 4.084 -5.888 12.289 1.00 0.00 C ATOM 300 C PRO A 21 4.840 -5.314 11.090 1.00 0.00 C ATOM 301 O PRO A 21 4.805 -5.880 9.996 1.00 0.00 O ATOM 302 CB PRO A 21 4.830 -7.080 12.891 1.00 0.00 C ATOM 303 CG PRO A 21 4.031 -8.303 12.438 1.00 0.00 C ATOM 304 CD PRO A 21 2.614 -7.765 12.250 1.00 0.00 C ATOM 0 HA PRO A 21 3.989 -5.091 13.026 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.859 -7.125 12.535 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.871 -7.014 13.978 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.427 -8.719 11.511 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.061 -9.098 13.183 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.078 -8.326 11.485 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.035 -7.848 13.170 1.00 0.00 H new ATOM 312 N ARG A 22 5.500 -4.173 11.315 1.00 0.00 N ATOM 313 CA ARG A 22 6.137 -3.366 10.287 1.00 0.00 C ATOM 314 C ARG A 22 7.121 -4.177 9.440 1.00 0.00 C ATOM 315 O ARG A 22 7.210 -3.960 8.233 1.00 0.00 O ATOM 316 CB ARG A 22 6.850 -2.183 10.960 1.00 0.00 C ATOM 317 CG ARG A 22 7.205 -1.069 9.965 1.00 0.00 C ATOM 318 CD ARG A 22 6.242 0.125 10.024 1.00 0.00 C ATOM 319 NE ARG A 22 4.835 -0.241 9.780 1.00 0.00 N ATOM 320 CZ ARG A 22 3.840 -0.228 10.687 1.00 0.00 C ATOM 321 NH1 ARG A 22 4.080 -0.080 11.998 1.00 0.00 N ATOM 322 NH2 ARG A 22 2.575 -0.360 10.271 1.00 0.00 N ATOM 0 H ARG A 22 5.605 -3.779 12.250 1.00 0.00 H new ATOM 0 HA ARG A 22 5.367 -3.003 9.606 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.211 -1.776 11.744 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.760 -2.538 11.443 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.218 -0.721 10.166 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.204 -1.479 8.955 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.322 0.598 11.003 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.549 0.866 9.286 1.00 0.00 H new ATOM 0 HE ARG A 22 4.592 -0.532 8.833 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.038 0.027 12.332 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.305 -0.074 12.661 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.374 -0.469 9.277 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.812 -0.352 10.948 1.00 0.00 H new ATOM 336 N TRP A 23 7.856 -5.109 10.060 1.00 0.00 N ATOM 337 CA TRP A 23 8.826 -5.921 9.337 1.00 0.00 C ATOM 338 C TRP A 23 8.126 -6.757 8.263 1.00 0.00 C ATOM 339 O TRP A 23 8.581 -6.807 7.121 1.00 0.00 O ATOM 340 CB TRP A 23 9.646 -6.779 10.314 1.00 0.00 C ATOM 341 CG TRP A 23 9.003 -8.059 10.761 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.335 -8.236 11.920 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.918 -9.336 10.057 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.790 -9.504 11.962 1.00 0.00 N ATOM 345 CE2 TRP A 23 8.102 -10.219 10.824 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.398 -9.820 8.819 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.769 -11.507 10.382 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.071 -11.111 8.366 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.254 -11.952 9.141 1.00 0.00 C ATOM 0 H TRP A 23 7.793 -5.314 11.057 1.00 0.00 H new ATOM 0 HA TRP A 23 9.531 -5.267 8.823 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.600 -7.019 9.844 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.868 -6.179 11.196 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.241 -7.495 12.700 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.230 -9.865 12.734 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.027 -9.188 8.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.147 -12.149 10.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.450 -11.458 7.416 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.000 -12.939 8.783 1.00 0.00 H new ATOM 360 N LYS A 24 7.014 -7.402 8.639 1.00 0.00 N ATOM 361 CA LYS A 24 6.302 -8.335 7.787 1.00 0.00 C ATOM 362 C LYS A 24 5.707 -7.583 6.615 1.00 0.00 C ATOM 363 O LYS A 24 6.013 -7.875 5.467 1.00 0.00 O ATOM 364 CB LYS A 24 5.217 -9.060 8.595 1.00 0.00 C ATOM 365 CG LYS A 24 4.775 -10.339 7.875 1.00 0.00 C ATOM 366 CD LYS A 24 3.870 -11.214 8.750 1.00 0.00 C ATOM 367 CE LYS A 24 2.602 -10.473 9.183 1.00 0.00 C ATOM 368 NZ LYS A 24 1.657 -11.370 9.872 1.00 0.00 N ATOM 0 H LYS A 24 6.586 -7.282 9.557 1.00 0.00 H new ATOM 0 HA LYS A 24 6.990 -9.089 7.403 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.597 -9.307 9.586 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.360 -8.401 8.737 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.246 -10.074 6.960 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.655 -10.911 7.580 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.594 -12.114 8.200 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.421 -11.536 9.633 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.870 -9.649 9.844 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.119 -10.037 8.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.810 -10.834 10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.383 -12.143 9.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.110 -11.767 10.720 1.00 0.00 H new ATOM 382 N GLN A 25 4.891 -6.589 6.959 1.00 0.00 N ATOM 383 CA GLN A 25 4.274 -5.598 6.105 1.00 0.00 C ATOM 384 C GLN A 25 5.180 -5.200 4.942 1.00 0.00 C ATOM 385 O GLN A 25 4.801 -5.340 3.783 1.00 0.00 O ATOM 386 CB GLN A 25 3.979 -4.425 7.035 1.00 0.00 C ATOM 387 CG GLN A 25 3.023 -3.372 6.493 1.00 0.00 C ATOM 388 CD GLN A 25 2.656 -2.420 7.625 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.873 -1.213 7.532 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.122 -2.975 8.715 1.00 0.00 N ATOM 0 H GLN A 25 4.626 -6.452 7.934 1.00 0.00 H new ATOM 0 HA GLN A 25 3.370 -5.974 5.626 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.567 -4.818 7.965 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.922 -3.938 7.285 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.489 -2.824 5.674 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.127 -3.845 6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.960 -3.981 8.747 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.876 -2.393 9.516 1.00 0.00 H new ATOM 399 N GLN A 26 6.389 -4.723 5.245 1.00 0.00 N ATOM 400 CA GLN A 26 7.298 -4.219 4.231 1.00 0.00 C ATOM 401 C GLN A 26 7.929 -5.380 3.458 1.00 0.00 C ATOM 402 O GLN A 26 8.133 -5.265 2.250 1.00 0.00 O ATOM 403 CB GLN A 26 8.337 -3.311 4.905 1.00 0.00 C ATOM 404 CG GLN A 26 8.311 -1.883 4.341 1.00 0.00 C ATOM 405 CD GLN A 26 9.509 -1.586 3.443 1.00 0.00 C ATOM 406 OE1 GLN A 26 9.360 -1.430 2.234 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.700 -1.493 4.038 1.00 0.00 N ATOM 0 H GLN A 26 6.757 -4.678 6.195 1.00 0.00 H new ATOM 0 HA GLN A 26 6.760 -3.621 3.496 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.148 -3.280 5.978 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.331 -3.736 4.769 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.391 -1.737 3.774 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.294 -1.171 5.166 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.779 -1.630 5.046 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.531 -1.285 3.485 1.00 0.00 H new ATOM 416 N ASN A 27 8.197 -6.506 4.134 1.00 0.00 N ATOM 417 CA ASN A 27 8.660 -7.732 3.505 1.00 0.00 C ATOM 418 C ASN A 27 7.657 -8.260 2.469 1.00 0.00 C ATOM 419 O ASN A 27 8.093 -8.807 1.464 1.00 0.00 O ATOM 420 CB ASN A 27 9.008 -8.784 4.570 1.00 0.00 C ATOM 421 CG ASN A 27 9.631 -10.035 3.956 1.00 0.00 C ATOM 422 OD1 ASN A 27 10.598 -9.946 3.204 1.00 0.00 O ATOM 423 ND2 ASN A 27 9.083 -11.208 4.275 1.00 0.00 N ATOM 0 H ASN A 27 8.094 -6.583 5.146 1.00 0.00 H new ATOM 0 HA ASN A 27 9.572 -7.506 2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.700 -8.352 5.294 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.106 -9.059 5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.467 -12.071 3.891 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.280 -11.242 4.903 1.00 0.00 H new ATOM 430 N LEU A 28 6.339 -8.082 2.664 1.00 0.00 N ATOM 431 CA LEU A 28 5.337 -8.471 1.668 1.00 0.00 C ATOM 432 C LEU A 28 5.631 -7.767 0.338 1.00 0.00 C ATOM 433 O LEU A 28 5.738 -8.395 -0.712 1.00 0.00 O ATOM 434 CB LEU A 28 3.900 -8.123 2.116 1.00 0.00 C ATOM 435 CG LEU A 28 3.484 -8.569 3.525 1.00 0.00 C ATOM 436 CD1 LEU A 28 2.001 -8.305 3.792 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.766 -10.046 3.755 1.00 0.00 C ATOM 0 H LEU A 28 5.945 -7.668 3.509 1.00 0.00 H new ATOM 0 HA LEU A 28 5.399 -9.553 1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.777 -7.042 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.206 -8.565 1.401 1.00 0.00 H new ATOM 0 HG LEU A 28 4.083 -7.976 4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.748 -8.635 4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.799 -7.238 3.698 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.398 -8.854 3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.458 -10.323 4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.210 -10.640 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.833 -10.235 3.637 1.00 0.00 H new ATOM 449 N LYS A 29 5.750 -6.439 0.415 1.00 0.00 N ATOM 450 CA LYS A 29 5.931 -5.526 -0.701 1.00 0.00 C ATOM 451 C LYS A 29 7.293 -5.728 -1.373 1.00 0.00 C ATOM 452 O LYS A 29 7.400 -5.626 -2.594 1.00 0.00 O ATOM 453 CB LYS A 29 5.752 -4.116 -0.114 1.00 0.00 C ATOM 454 CG LYS A 29 5.581 -2.989 -1.134 1.00 0.00 C ATOM 455 CD LYS A 29 5.025 -1.724 -0.461 1.00 0.00 C ATOM 456 CE LYS A 29 5.821 -1.248 0.762 1.00 0.00 C ATOM 457 NZ LYS A 29 7.213 -0.916 0.425 1.00 0.00 N ATOM 0 H LYS A 29 5.720 -5.952 1.311 1.00 0.00 H new ATOM 0 HA LYS A 29 5.206 -5.701 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.881 -4.123 0.541 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.617 -3.889 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.540 -2.766 -1.601 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.907 -3.310 -1.928 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.998 -0.919 -1.196 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.995 -1.913 -0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.334 -0.372 1.191 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.810 -2.026 1.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.822 -1.094 1.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.528 -1.506 -0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.276 0.087 0.159 1.00 0.00 H new ATOM 471 N LYS A 30 8.322 -6.043 -0.576 1.00 0.00 N ATOM 472 CA LYS A 30 9.676 -6.314 -1.040 1.00 0.00 C ATOM 473 C LYS A 30 9.792 -7.683 -1.718 1.00 0.00 C ATOM 474 O LYS A 30 10.433 -7.785 -2.761 1.00 0.00 O ATOM 475 CB LYS A 30 10.656 -6.160 0.132 1.00 0.00 C ATOM 476 CG LYS A 30 11.054 -4.686 0.239 1.00 0.00 C ATOM 477 CD LYS A 30 11.918 -4.394 1.469 1.00 0.00 C ATOM 478 CE LYS A 30 12.697 -3.082 1.294 1.00 0.00 C ATOM 479 NZ LYS A 30 11.852 -1.978 0.802 1.00 0.00 N ATOM 0 H LYS A 30 8.226 -6.117 0.437 1.00 0.00 H new ATOM 0 HA LYS A 30 9.935 -5.585 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.193 -6.496 1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.538 -6.780 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.598 -4.395 -0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.154 -4.073 0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.286 -4.331 2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.615 -5.216 1.632 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.140 -2.797 2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.519 -3.243 0.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.373 -1.081 0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.601 -2.149 -0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.984 -1.924 1.373 1.00 0.00 H new ATOM 493 N GLU A 31 9.160 -8.724 -1.161 1.00 0.00 N ATOM 494 CA GLU A 31 9.081 -10.046 -1.780 1.00 0.00 C ATOM 495 C GLU A 31 8.396 -9.947 -3.144 1.00 0.00 C ATOM 496 O GLU A 31 8.882 -10.511 -4.122 1.00 0.00 O ATOM 497 CB GLU A 31 8.321 -11.015 -0.868 1.00 0.00 C ATOM 498 CG GLU A 31 9.199 -11.479 0.301 1.00 0.00 C ATOM 499 CD GLU A 31 8.404 -12.249 1.353 1.00 0.00 C ATOM 500 OE1 GLU A 31 7.237 -11.943 1.588 1.00 0.00 O ATOM 501 OE2 GLU A 31 9.075 -13.254 1.985 1.00 0.00 O ATOM 0 H GLU A 31 8.686 -8.668 -0.260 1.00 0.00 H new ATOM 0 HA GLU A 31 10.092 -10.428 -1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.425 -10.529 -0.483 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.992 -11.879 -1.445 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.002 -12.111 -0.079 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.669 -10.612 0.766 1.00 0.00 H new ATOM 509 N LYS A 32 7.285 -9.205 -3.208 1.00 0.00 N ATOM 510 CA LYS A 32 6.588 -8.906 -4.451 1.00 0.00 C ATOM 511 C LYS A 32 7.430 -8.046 -5.408 1.00 0.00 C ATOM 512 O LYS A 32 7.117 -7.990 -6.595 1.00 0.00 O ATOM 513 CB LYS A 32 5.257 -8.220 -4.130 1.00 0.00 C ATOM 514 CG LYS A 32 4.218 -9.226 -3.621 1.00 0.00 C ATOM 515 CD LYS A 32 2.884 -8.528 -3.346 1.00 0.00 C ATOM 516 CE LYS A 32 2.087 -8.232 -4.623 1.00 0.00 C ATOM 517 NZ LYS A 32 0.867 -7.465 -4.319 1.00 0.00 N ATOM 0 H LYS A 32 6.844 -8.793 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 32 6.404 -9.847 -4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.416 -7.447 -3.378 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.878 -7.723 -5.023 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.076 -10.016 -4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.580 -9.702 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.283 -9.153 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.072 -7.594 -2.817 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.708 -7.672 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.820 -9.168 -5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.607 -6.886 -5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.091 -8.121 -4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.041 -6.846 -3.502 1.00 0.00 H new ATOM 531 N GLY A 33 8.484 -7.382 -4.915 1.00 0.00 N ATOM 532 CA GLY A 33 9.392 -6.600 -5.742 1.00 0.00 C ATOM 533 C GLY A 33 8.816 -5.235 -6.120 1.00 0.00 C ATOM 534 O GLY A 33 9.292 -4.614 -7.068 1.00 0.00 O ATOM 0 H GLY A 33 8.726 -7.377 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.332 -6.458 -5.209 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.621 -7.157 -6.650 1.00 0.00 H new ATOM 538 N LEU A 34 7.785 -4.774 -5.401 1.00 0.00 N ATOM 539 CA LEU A 34 7.116 -3.511 -5.670 1.00 0.00 C ATOM 540 C LEU A 34 8.003 -2.361 -5.196 1.00 0.00 C ATOM 541 O LEU A 34 8.367 -1.488 -5.982 1.00 0.00 O ATOM 542 CB LEU A 34 5.762 -3.480 -4.949 1.00 0.00 C ATOM 543 CG LEU A 34 4.818 -4.628 -5.334 1.00 0.00 C ATOM 544 CD1 LEU A 34 3.633 -4.638 -4.364 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.316 -4.501 -6.772 1.00 0.00 C ATOM 0 H LEU A 34 7.393 -5.280 -4.607 1.00 0.00 H new ATOM 0 HA LEU A 34 6.941 -3.405 -6.741 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.935 -3.512 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.270 -2.532 -5.165 1.00 0.00 H new ATOM 0 HG LEU A 34 5.372 -5.565 -5.270 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.954 -5.450 -4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.997 -4.784 -3.347 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.103 -3.687 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.652 -5.334 -7.000 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.773 -3.563 -6.886 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.164 -4.515 -7.456 1.00 0.00 H new ATOM 557 N PHE A 35 8.342 -2.370 -3.901 1.00 0.00 N ATOM 558 CA PHE A 35 9.197 -1.379 -3.267 1.00 0.00 C ATOM 559 C PHE A 35 9.770 -1.985 -1.987 1.00 0.00 C ATOM 560 O PHE A 35 11.013 -2.022 -1.866 1.00 0.00 O ATOM 561 CB PHE A 35 8.383 -0.108 -2.984 1.00 0.00 C ATOM 562 CG PHE A 35 9.179 1.084 -2.479 1.00 0.00 C ATOM 563 CD1 PHE A 35 9.680 1.111 -1.163 1.00 0.00 C ATOM 564 CD2 PHE A 35 9.410 2.183 -3.331 1.00 0.00 C ATOM 565 CE1 PHE A 35 10.393 2.231 -0.699 1.00 0.00 C ATOM 566 CE2 PHE A 35 10.111 3.307 -2.862 1.00 0.00 C ATOM 567 CZ PHE A 35 10.601 3.332 -1.546 1.00 0.00 C ATOM 568 OXT PHE A 35 8.954 -2.391 -1.132 1.00 0.00 O ATOM 0 H PHE A 35 8.017 -3.089 -3.255 1.00 0.00 H new ATOM 0 HA PHE A 35 10.024 -1.100 -3.920 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.868 0.183 -3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.615 -0.347 -2.249 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.516 0.268 -0.508 1.00 0.00 H new ATOM 0 HD2 PHE A 35 9.047 2.161 -4.348 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.781 2.244 0.309 1.00 0.00 H new ATOM 0 HE2 PHE A 35 10.273 4.152 -3.514 1.00 0.00 H new ATOM 0 HZ PHE A 35 11.137 4.197 -1.186 1.00 0.00 H new TER 578 PHE A 35