USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 293 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.693 K(o=0.69,f=-6.7!) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0.507 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= 1.31 (180deg=0.92) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 1.25 (180deg=1.08) USER MOD Single : A 28 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.46) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.750 -7.946 -4.138 1.00 0.00 N ATOM 2 CA GLY A 1 9.579 -6.855 -3.588 1.00 0.00 C ATOM 3 C GLY A 1 11.046 -7.041 -3.954 1.00 0.00 C ATOM 4 O GLY A 1 11.695 -7.981 -3.482 1.00 0.00 O ATOM 0 H1 GLY A 1 7.756 -7.794 -3.873 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.835 -7.958 -5.174 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.075 -8.856 -3.754 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.225 -5.897 -3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.473 -6.825 -2.504 1.00 0.00 H new ATOM 10 N SER A 2 11.591 -6.148 -4.788 1.00 0.00 N ATOM 11 CA SER A 2 12.964 -6.219 -5.291 1.00 0.00 C ATOM 12 C SER A 2 14.021 -6.089 -4.181 1.00 0.00 C ATOM 13 O SER A 2 15.141 -6.582 -4.338 1.00 0.00 O ATOM 14 CB SER A 2 13.161 -5.118 -6.344 1.00 0.00 C ATOM 15 OG SER A 2 12.085 -5.102 -7.274 1.00 0.00 O ATOM 0 H SER A 2 11.077 -5.339 -5.138 1.00 0.00 H new ATOM 0 HA SER A 2 13.106 -7.206 -5.732 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.235 -4.148 -5.852 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.100 -5.280 -6.873 1.00 0.00 H new ATOM 0 HG SER A 2 12.233 -4.392 -7.933 1.00 0.00 H new ATOM 21 N GLY A 3 13.680 -5.451 -3.058 1.00 0.00 N ATOM 22 CA GLY A 3 14.552 -5.264 -1.907 1.00 0.00 C ATOM 23 C GLY A 3 13.806 -4.518 -0.805 1.00 0.00 C ATOM 24 O GLY A 3 12.624 -4.193 -0.956 1.00 0.00 O ATOM 0 H GLY A 3 12.757 -5.038 -2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 3 14.892 -6.231 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.440 -4.704 -2.200 1.00 0.00 H new ATOM 28 N GLN A 4 14.495 -4.244 0.307 1.00 0.00 N ATOM 29 CA GLN A 4 13.930 -3.534 1.455 1.00 0.00 C ATOM 30 C GLN A 4 13.680 -2.047 1.143 1.00 0.00 C ATOM 31 O GLN A 4 12.927 -1.391 1.861 1.00 0.00 O ATOM 32 CB GLN A 4 14.885 -3.707 2.656 1.00 0.00 C ATOM 33 CG GLN A 4 14.284 -3.363 4.031 1.00 0.00 C ATOM 34 CD GLN A 4 13.130 -4.290 4.424 1.00 0.00 C ATOM 35 OE1 GLN A 4 11.960 -3.928 4.335 1.00 0.00 O ATOM 36 NE2 GLN A 4 13.422 -5.506 4.858 1.00 0.00 N ATOM 0 H GLN A 4 15.471 -4.512 0.435 1.00 0.00 H new ATOM 0 HA GLN A 4 12.956 -3.960 1.697 1.00 0.00 H new ATOM 0 HB2 GLN A 4 15.231 -4.740 2.678 1.00 0.00 H new ATOM 0 HB3 GLN A 4 15.762 -3.080 2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 4 15.065 -3.422 4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 4 13.928 -2.333 4.019 1.00 0.00 H new ATOM 0 HE21 GLN A 4 14.396 -5.802 4.930 1.00 0.00 H new ATOM 0 HE22 GLN A 4 12.673 -6.147 5.120 1.00 0.00 H new ATOM 45 N VAL A 5 14.312 -1.491 0.103 1.00 0.00 N ATOM 46 CA VAL A 5 14.174 -0.083 -0.262 1.00 0.00 C ATOM 47 C VAL A 5 12.701 0.233 -0.574 1.00 0.00 C ATOM 48 O VAL A 5 11.982 -0.568 -1.180 1.00 0.00 O ATOM 49 CB VAL A 5 15.137 0.267 -1.421 1.00 0.00 C ATOM 50 CG1 VAL A 5 15.112 1.764 -1.773 1.00 0.00 C ATOM 51 CG2 VAL A 5 16.591 -0.103 -1.072 1.00 0.00 C ATOM 0 H VAL A 5 14.937 -2.012 -0.511 1.00 0.00 H new ATOM 0 HA VAL A 5 14.461 0.552 0.576 1.00 0.00 H new ATOM 0 HB VAL A 5 14.788 -0.313 -2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 5 15.805 1.957 -2.592 1.00 0.00 H new ATOM 0 HG12 VAL A 5 14.105 2.050 -2.075 1.00 0.00 H new ATOM 0 HG13 VAL A 5 15.409 2.348 -0.902 1.00 0.00 H new ATOM 0 HG21 VAL A 5 17.243 0.155 -1.907 1.00 0.00 H new ATOM 0 HG22 VAL A 5 16.903 0.447 -0.184 1.00 0.00 H new ATOM 0 HG23 VAL A 5 16.657 -1.174 -0.878 1.00 0.00 H new ATOM 61 N ARG A 6 12.276 1.434 -0.179 1.00 0.00 N ATOM 62 CA ARG A 6 11.001 2.059 -0.523 1.00 0.00 C ATOM 63 C ARG A 6 11.296 3.526 -0.846 1.00 0.00 C ATOM 64 O ARG A 6 12.446 3.947 -0.748 1.00 0.00 O ATOM 65 CB ARG A 6 9.970 1.887 0.617 1.00 0.00 C ATOM 66 CG ARG A 6 10.400 2.464 1.983 1.00 0.00 C ATOM 67 CD ARG A 6 10.892 1.382 2.954 1.00 0.00 C ATOM 68 NE ARG A 6 9.772 0.609 3.530 1.00 0.00 N ATOM 69 CZ ARG A 6 9.814 -0.663 3.949 1.00 0.00 C ATOM 70 NH1 ARG A 6 10.881 -1.420 3.721 1.00 0.00 N ATOM 71 NH2 ARG A 6 8.779 -1.178 4.604 1.00 0.00 N ATOM 0 H ARG A 6 12.845 2.029 0.423 1.00 0.00 H new ATOM 0 HA ARG A 6 10.547 1.581 -1.391 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.037 2.363 0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.761 0.824 0.739 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.192 3.197 1.830 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.559 2.993 2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.569 0.706 2.432 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.463 1.847 3.757 1.00 0.00 H new ATOM 0 HE ARG A 6 8.878 1.092 3.617 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.682 -1.035 3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.899 -2.387 4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.955 -0.605 4.787 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.808 -2.146 4.924 1.00 0.00 H new ATOM 85 N THR A 7 10.285 4.306 -1.202 1.00 0.00 N ATOM 86 CA THR A 7 10.357 5.724 -1.518 1.00 0.00 C ATOM 87 C THR A 7 9.116 6.367 -0.903 1.00 0.00 C ATOM 88 O THR A 7 8.089 5.708 -0.703 1.00 0.00 O ATOM 89 CB THR A 7 10.443 5.906 -3.049 1.00 0.00 C ATOM 90 OG1 THR A 7 11.460 5.068 -3.582 1.00 0.00 O ATOM 91 CG2 THR A 7 10.765 7.344 -3.466 1.00 0.00 C ATOM 0 H THR A 7 9.335 3.943 -1.283 1.00 0.00 H new ATOM 0 HA THR A 7 11.246 6.204 -1.109 1.00 0.00 H new ATOM 0 HB THR A 7 9.459 5.644 -3.438 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.403 5.066 -4.560 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.812 7.406 -4.553 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.987 8.013 -3.098 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.726 7.639 -3.044 1.00 0.00 H new ATOM 99 N ILE A 8 9.242 7.646 -0.566 1.00 0.00 N ATOM 100 CA ILE A 8 8.268 8.409 0.213 1.00 0.00 C ATOM 101 C ILE A 8 7.937 9.703 -0.548 1.00 0.00 C ATOM 102 O ILE A 8 8.619 10.022 -1.523 1.00 0.00 O ATOM 103 CB ILE A 8 8.817 8.647 1.648 1.00 0.00 C ATOM 104 CG1 ILE A 8 9.917 9.727 1.697 1.00 0.00 C ATOM 105 CG2 ILE A 8 9.355 7.331 2.257 1.00 0.00 C ATOM 106 CD1 ILE A 8 10.227 10.145 3.136 1.00 0.00 C ATOM 0 H ILE A 8 10.054 8.202 -0.837 1.00 0.00 H new ATOM 0 HA ILE A 8 7.334 7.860 0.335 1.00 0.00 H new ATOM 0 HB ILE A 8 7.975 9.008 2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.823 9.347 1.224 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.599 10.598 1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.734 7.523 3.261 1.00 0.00 H new ATOM 0 HG22 ILE A 8 8.550 6.597 2.307 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.161 6.944 1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.006 10.907 3.134 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.327 10.548 3.600 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.569 9.278 3.701 1.00 0.00 H new ATOM 118 N TRP A 9 6.927 10.458 -0.102 1.00 0.00 N ATOM 119 CA TRP A 9 6.566 11.753 -0.689 1.00 0.00 C ATOM 120 C TRP A 9 5.935 12.668 0.379 1.00 0.00 C ATOM 121 O TRP A 9 4.949 13.366 0.134 1.00 0.00 O ATOM 122 CB TRP A 9 5.698 11.538 -1.949 1.00 0.00 C ATOM 123 CG TRP A 9 6.221 12.208 -3.188 1.00 0.00 C ATOM 124 CD1 TRP A 9 6.700 11.565 -4.276 1.00 0.00 C ATOM 125 CD2 TRP A 9 6.382 13.636 -3.474 1.00 0.00 C ATOM 126 NE1 TRP A 9 7.097 12.481 -5.228 1.00 0.00 N ATOM 127 CE2 TRP A 9 6.936 13.776 -4.783 1.00 0.00 C ATOM 128 CE3 TRP A 9 6.140 14.828 -2.755 1.00 0.00 C ATOM 129 CZ2 TRP A 9 7.211 15.030 -5.353 1.00 0.00 C ATOM 130 CZ3 TRP A 9 6.443 16.088 -3.303 1.00 0.00 C ATOM 131 CH2 TRP A 9 6.967 16.193 -4.604 1.00 0.00 C ATOM 0 H TRP A 9 6.333 10.186 0.681 1.00 0.00 H new ATOM 0 HA TRP A 9 7.457 12.280 -1.030 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.613 10.468 -2.138 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.692 11.907 -1.749 1.00 0.00 H new ATOM 0 HD1 TRP A 9 6.763 10.492 -4.384 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.464 12.231 -6.146 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.714 14.771 -1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.606 15.099 -6.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.272 16.981 -2.720 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.181 17.164 -5.025 1.00 0.00 H new ATOM 142 N VAL A 10 6.455 12.608 1.607 1.00 0.00 N ATOM 143 CA VAL A 10 5.929 13.372 2.736 1.00 0.00 C ATOM 144 C VAL A 10 6.185 14.877 2.563 1.00 0.00 C ATOM 145 O VAL A 10 7.166 15.297 1.940 1.00 0.00 O ATOM 146 CB VAL A 10 6.491 12.827 4.067 1.00 0.00 C ATOM 147 CG1 VAL A 10 6.028 11.384 4.319 1.00 0.00 C ATOM 148 CG2 VAL A 10 8.024 12.887 4.123 1.00 0.00 C ATOM 0 H VAL A 10 7.257 12.024 1.845 1.00 0.00 H new ATOM 0 HA VAL A 10 4.847 13.246 2.764 1.00 0.00 H new ATOM 0 HB VAL A 10 6.097 13.475 4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.440 11.029 5.264 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.939 11.354 4.364 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.375 10.744 3.508 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.369 12.492 5.079 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.441 12.290 3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.352 13.921 4.018 1.00 0.00 H new ATOM 158 N GLY A 11 5.309 15.682 3.167 1.00 0.00 N ATOM 159 CA GLY A 11 5.343 17.140 3.125 1.00 0.00 C ATOM 160 C GLY A 11 4.571 17.734 4.306 1.00 0.00 C ATOM 161 O GLY A 11 3.781 18.666 4.135 1.00 0.00 O ATOM 0 H GLY A 11 4.530 15.321 3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.377 17.485 3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.911 17.492 2.188 1.00 0.00 H new ATOM 165 N GLY A 12 4.729 17.138 5.490 1.00 0.00 N ATOM 166 CA GLY A 12 4.020 17.482 6.716 1.00 0.00 C ATOM 167 C GLY A 12 4.139 16.321 7.701 1.00 0.00 C ATOM 168 O GLY A 12 4.876 15.368 7.433 1.00 0.00 O ATOM 0 H GLY A 12 5.385 16.368 5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.439 18.389 7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.971 17.687 6.500 1.00 0.00 H new ATOM 172 N THR A 13 3.387 16.378 8.805 1.00 0.00 N ATOM 173 CA THR A 13 3.312 15.332 9.821 1.00 0.00 C ATOM 174 C THR A 13 4.711 15.059 10.402 1.00 0.00 C ATOM 175 O THR A 13 5.313 14.031 10.098 1.00 0.00 O ATOM 176 CB THR A 13 2.579 14.090 9.263 1.00 0.00 C ATOM 177 OG1 THR A 13 1.402 14.478 8.568 1.00 0.00 O ATOM 178 CG2 THR A 13 2.135 13.135 10.381 1.00 0.00 C ATOM 0 H THR A 13 2.796 17.181 9.020 1.00 0.00 H new ATOM 0 HA THR A 13 2.707 15.661 10.666 1.00 0.00 H new ATOM 0 HB THR A 13 3.287 13.590 8.603 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.950 13.681 8.219 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.624 12.276 9.945 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.009 12.794 10.936 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.456 13.656 11.056 1.00 0.00 H new ATOM 186 N PRO A 14 5.260 15.954 11.247 1.00 0.00 N ATOM 187 CA PRO A 14 6.604 15.790 11.796 1.00 0.00 C ATOM 188 C PRO A 14 6.771 14.487 12.588 1.00 0.00 C ATOM 189 O PRO A 14 7.886 13.972 12.678 1.00 0.00 O ATOM 190 CB PRO A 14 6.877 17.041 12.637 1.00 0.00 C ATOM 191 CG PRO A 14 5.485 17.572 12.973 1.00 0.00 C ATOM 192 CD PRO A 14 4.651 17.176 11.755 1.00 0.00 C ATOM 0 HA PRO A 14 7.338 15.698 10.996 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.441 16.801 13.538 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.461 17.775 12.082 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.095 17.127 13.889 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.492 18.652 13.121 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.609 17.010 12.030 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.661 17.962 11.000 1.00 0.00 H new ATOM 200 N GLU A 15 5.678 13.911 13.101 1.00 0.00 N ATOM 201 CA GLU A 15 5.713 12.596 13.733 1.00 0.00 C ATOM 202 C GLU A 15 6.134 11.528 12.712 1.00 0.00 C ATOM 203 O GLU A 15 6.968 10.674 13.003 1.00 0.00 O ATOM 204 CB GLU A 15 4.332 12.271 14.329 1.00 0.00 C ATOM 205 CG GLU A 15 4.369 11.006 15.200 1.00 0.00 C ATOM 206 CD GLU A 15 2.960 10.540 15.595 1.00 0.00 C ATOM 207 OE1 GLU A 15 2.314 11.175 16.459 1.00 0.00 O ATOM 208 OE2 GLU A 15 2.504 9.505 15.056 1.00 0.00 O ATOM 0 H GLU A 15 4.754 14.342 13.088 1.00 0.00 H new ATOM 0 HA GLU A 15 6.447 12.602 14.539 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.987 13.114 14.927 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.611 12.136 13.523 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.877 10.208 14.659 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.952 11.202 16.100 1.00 0.00 H new ATOM 215 N GLU A 16 5.591 11.585 11.496 1.00 0.00 N ATOM 216 CA GLU A 16 5.890 10.661 10.436 1.00 0.00 C ATOM 217 C GLU A 16 7.273 10.970 9.856 1.00 0.00 C ATOM 218 O GLU A 16 7.979 10.038 9.497 1.00 0.00 O ATOM 219 CB GLU A 16 4.747 10.758 9.418 1.00 0.00 C ATOM 220 CG GLU A 16 5.061 9.975 8.156 1.00 0.00 C ATOM 221 CD GLU A 16 3.821 9.787 7.263 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.307 10.778 6.699 1.00 0.00 O ATOM 223 OE2 GLU A 16 3.349 8.637 7.115 1.00 0.00 O ATOM 0 H GLU A 16 4.914 12.300 11.228 1.00 0.00 H new ATOM 0 HA GLU A 16 5.947 9.629 10.783 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.828 10.379 9.864 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.571 11.803 9.165 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.837 10.494 7.593 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.463 8.999 8.427 1.00 0.00 H new ATOM 230 N LEU A 17 7.723 12.229 9.830 1.00 0.00 N ATOM 231 CA LEU A 17 9.090 12.566 9.440 1.00 0.00 C ATOM 232 C LEU A 17 10.056 11.880 10.400 1.00 0.00 C ATOM 233 O LEU A 17 11.029 11.281 9.951 1.00 0.00 O ATOM 234 CB LEU A 17 9.353 14.085 9.433 1.00 0.00 C ATOM 235 CG LEU A 17 8.442 14.930 8.523 1.00 0.00 C ATOM 236 CD1 LEU A 17 8.853 16.407 8.589 1.00 0.00 C ATOM 237 CD2 LEU A 17 8.469 14.477 7.067 1.00 0.00 C ATOM 0 H LEU A 17 7.151 13.037 10.078 1.00 0.00 H new ATOM 0 HA LEU A 17 9.241 12.217 8.418 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.254 14.454 10.454 1.00 0.00 H new ATOM 0 HB3 LEU A 17 10.387 14.252 9.132 1.00 0.00 H new ATOM 0 HG LEU A 17 7.426 14.795 8.895 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.202 16.995 7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.763 16.764 9.615 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.886 16.512 8.257 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.807 15.111 6.476 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.485 14.554 6.681 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.133 13.442 7.002 1.00 0.00 H new ATOM 249 N LYS A 18 9.773 11.911 11.708 1.00 0.00 N ATOM 250 CA LYS A 18 10.591 11.231 12.708 1.00 0.00 C ATOM 251 C LYS A 18 10.543 9.720 12.494 1.00 0.00 C ATOM 252 O LYS A 18 11.593 9.084 12.474 1.00 0.00 O ATOM 253 CB LYS A 18 10.126 11.642 14.115 1.00 0.00 C ATOM 254 CG LYS A 18 11.045 11.090 15.219 1.00 0.00 C ATOM 255 CD LYS A 18 10.567 11.476 16.628 1.00 0.00 C ATOM 256 CE LYS A 18 10.576 12.987 16.924 1.00 0.00 C ATOM 257 NZ LYS A 18 11.943 13.567 16.955 1.00 0.00 N ATOM 0 H LYS A 18 8.972 12.408 12.098 1.00 0.00 H new ATOM 0 HA LYS A 18 11.634 11.530 12.603 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.095 12.730 14.182 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.110 11.283 14.278 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.092 10.004 15.139 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.057 11.465 15.066 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.554 11.099 16.768 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.198 10.973 17.361 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.986 13.503 16.166 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.090 13.166 17.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.884 14.585 17.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.502 13.098 17.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.402 13.425 16.032 1.00 0.00 H new ATOM 271 N LYS A 19 9.359 9.130 12.303 1.00 0.00 N ATOM 272 CA LYS A 19 9.236 7.682 12.107 1.00 0.00 C ATOM 273 C LYS A 19 9.951 7.237 10.832 1.00 0.00 C ATOM 274 O LYS A 19 10.701 6.267 10.868 1.00 0.00 O ATOM 275 CB LYS A 19 7.756 7.270 12.091 1.00 0.00 C ATOM 276 CG LYS A 19 7.147 7.311 13.503 1.00 0.00 C ATOM 277 CD LYS A 19 5.618 7.165 13.478 1.00 0.00 C ATOM 278 CE LYS A 19 5.095 7.008 14.914 1.00 0.00 C ATOM 279 NZ LYS A 19 3.613 6.958 14.981 1.00 0.00 N ATOM 0 H LYS A 19 8.472 9.633 12.280 1.00 0.00 H new ATOM 0 HA LYS A 19 9.720 7.178 12.944 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.198 7.936 11.433 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.661 6.264 11.681 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.577 6.511 14.106 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.413 8.252 13.985 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.166 8.039 13.009 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.334 6.299 12.880 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.505 6.096 15.348 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.454 7.840 15.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.321 6.448 15.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.234 7.926 15.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.244 6.465 14.143 1.00 0.00 H new ATOM 293 N LEU A 20 9.769 7.940 9.715 1.00 0.00 N ATOM 294 CA LEU A 20 10.438 7.618 8.459 1.00 0.00 C ATOM 295 C LEU A 20 11.942 7.852 8.590 1.00 0.00 C ATOM 296 O LEU A 20 12.719 7.053 8.069 1.00 0.00 O ATOM 297 CB LEU A 20 9.855 8.430 7.287 1.00 0.00 C ATOM 298 CG LEU A 20 8.394 8.091 6.911 1.00 0.00 C ATOM 299 CD1 LEU A 20 7.959 8.938 5.722 1.00 0.00 C ATOM 300 CD2 LEU A 20 8.183 6.609 6.577 1.00 0.00 C ATOM 0 H LEU A 20 9.152 8.750 9.657 1.00 0.00 H new ATOM 0 HA LEU A 20 10.265 6.564 8.242 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.912 9.490 7.537 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.484 8.275 6.410 1.00 0.00 H new ATOM 0 HG LEU A 20 7.787 8.313 7.789 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.929 8.696 5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.029 9.994 5.983 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.608 8.731 4.871 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.137 6.439 6.322 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.812 6.334 5.731 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.450 6.000 7.441 1.00 0.00 H new ATOM 312 N LYS A 21 12.381 8.891 9.312 1.00 0.00 N ATOM 313 CA LYS A 21 13.809 9.055 9.611 1.00 0.00 C ATOM 314 C LYS A 21 14.333 7.859 10.408 1.00 0.00 C ATOM 315 O LYS A 21 15.425 7.376 10.121 1.00 0.00 O ATOM 316 CB LYS A 21 14.055 10.392 10.334 1.00 0.00 C ATOM 317 CG LYS A 21 15.523 10.697 10.678 1.00 0.00 C ATOM 318 CD LYS A 21 16.463 10.644 9.464 1.00 0.00 C ATOM 319 CE LYS A 21 17.811 11.297 9.801 1.00 0.00 C ATOM 320 NZ LYS A 21 18.749 11.291 8.648 1.00 0.00 N ATOM 0 H LYS A 21 11.779 9.620 9.695 1.00 0.00 H new ATOM 0 HA LYS A 21 14.368 9.085 8.676 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.671 11.199 9.710 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.475 10.399 11.257 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.583 11.687 11.131 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.868 9.983 11.426 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.619 9.608 9.162 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.005 11.157 8.619 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.643 12.325 10.124 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.267 10.770 10.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.644 11.742 8.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.933 10.310 8.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 18.328 11.816 7.855 1.00 0.00 H new ATOM 334 N GLU A 22 13.572 7.353 11.377 1.00 0.00 N ATOM 335 CA GLU A 22 13.956 6.181 12.150 1.00 0.00 C ATOM 336 C GLU A 22 14.065 4.954 11.242 1.00 0.00 C ATOM 337 O GLU A 22 15.031 4.212 11.367 1.00 0.00 O ATOM 338 CB GLU A 22 12.975 5.972 13.313 1.00 0.00 C ATOM 339 CG GLU A 22 13.555 5.034 14.378 1.00 0.00 C ATOM 340 CD GLU A 22 12.542 4.760 15.500 1.00 0.00 C ATOM 341 OE1 GLU A 22 12.397 5.598 16.419 1.00 0.00 O ATOM 342 OE2 GLU A 22 11.911 3.679 15.487 1.00 0.00 O ATOM 0 H GLU A 22 12.671 7.748 11.646 1.00 0.00 H new ATOM 0 HA GLU A 22 14.943 6.338 12.586 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.736 6.934 13.766 1.00 0.00 H new ATOM 0 HB3 GLU A 22 12.041 5.558 12.932 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.849 4.093 13.914 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.457 5.476 14.801 1.00 0.00 H new ATOM 349 N GLU A 23 13.154 4.762 10.285 1.00 0.00 N ATOM 350 CA GLU A 23 13.239 3.678 9.306 1.00 0.00 C ATOM 351 C GLU A 23 14.494 3.821 8.445 1.00 0.00 C ATOM 352 O GLU A 23 15.180 2.827 8.209 1.00 0.00 O ATOM 353 CB GLU A 23 11.984 3.641 8.415 1.00 0.00 C ATOM 354 CG GLU A 23 10.713 3.187 9.148 1.00 0.00 C ATOM 355 CD GLU A 23 10.767 1.700 9.547 1.00 0.00 C ATOM 356 OE1 GLU A 23 10.437 0.832 8.708 1.00 0.00 O ATOM 357 OE2 GLU A 23 11.116 1.386 10.707 1.00 0.00 O ATOM 0 H GLU A 23 12.334 5.357 10.168 1.00 0.00 H new ATOM 0 HA GLU A 23 13.300 2.738 9.854 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.816 4.634 7.999 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.166 2.970 7.575 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.575 3.796 10.042 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.847 3.358 8.509 1.00 0.00 H new ATOM 364 N ALA A 24 14.839 5.037 8.014 1.00 0.00 N ATOM 365 CA ALA A 24 16.061 5.280 7.258 1.00 0.00 C ATOM 366 C ALA A 24 17.287 4.898 8.084 1.00 0.00 C ATOM 367 O ALA A 24 18.176 4.205 7.590 1.00 0.00 O ATOM 368 CB ALA A 24 16.127 6.745 6.821 1.00 0.00 C ATOM 0 H ALA A 24 14.280 5.874 8.180 1.00 0.00 H new ATOM 0 HA ALA A 24 16.052 4.656 6.364 1.00 0.00 H new ATOM 0 HB1 ALA A 24 17.044 6.915 6.257 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.267 6.977 6.193 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.118 7.388 7.701 1.00 0.00 H new ATOM 374 N LYS A 25 17.323 5.300 9.356 1.00 0.00 N ATOM 375 CA LYS A 25 18.413 4.953 10.264 1.00 0.00 C ATOM 376 C LYS A 25 18.438 3.448 10.543 1.00 0.00 C ATOM 377 O LYS A 25 19.524 2.883 10.683 1.00 0.00 O ATOM 378 CB LYS A 25 18.273 5.756 11.568 1.00 0.00 C ATOM 379 CG LYS A 25 18.555 7.254 11.348 1.00 0.00 C ATOM 380 CD LYS A 25 18.124 8.130 12.534 1.00 0.00 C ATOM 381 CE LYS A 25 18.909 7.796 13.814 1.00 0.00 C ATOM 382 NZ LYS A 25 18.543 8.682 14.949 1.00 0.00 N ATOM 0 H LYS A 25 16.597 5.875 9.783 1.00 0.00 H new ATOM 0 HA LYS A 25 19.361 5.211 9.792 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.266 5.630 11.967 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.963 5.362 12.314 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.621 7.394 11.169 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.035 7.587 10.450 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.272 9.180 12.282 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.058 7.994 12.717 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.722 6.759 14.091 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.977 7.886 13.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.098 8.418 15.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.745 9.671 14.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.529 8.578 15.158 1.00 0.00 H new ATOM 396 N LYS A 26 17.277 2.788 10.625 1.00 0.00 N ATOM 397 CA LYS A 26 17.200 1.385 11.040 1.00 0.00 C ATOM 398 C LYS A 26 17.509 0.438 9.888 1.00 0.00 C ATOM 399 O LYS A 26 18.189 -0.566 10.110 1.00 0.00 O ATOM 400 CB LYS A 26 15.815 1.086 11.641 1.00 0.00 C ATOM 401 CG LYS A 26 15.772 1.436 13.135 1.00 0.00 C ATOM 402 CD LYS A 26 14.391 1.146 13.738 1.00 0.00 C ATOM 403 CE LYS A 26 14.444 1.327 15.261 1.00 0.00 C ATOM 404 NZ LYS A 26 13.106 1.213 15.890 1.00 0.00 N ATOM 0 H LYS A 26 16.373 3.208 10.408 1.00 0.00 H new ATOM 0 HA LYS A 26 17.959 1.218 11.804 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.054 1.656 11.109 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.576 0.031 11.505 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.531 0.862 13.667 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.016 2.490 13.271 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.647 1.817 13.308 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.083 0.130 13.493 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.109 0.578 15.690 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.870 2.303 15.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.205 1.241 16.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.507 2.004 15.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.666 0.314 15.608 1.00 0.00 H new ATOM 418 N ALA A 27 17.037 0.739 8.675 1.00 0.00 N ATOM 419 CA ALA A 27 17.083 -0.180 7.538 1.00 0.00 C ATOM 420 C ALA A 27 17.938 0.349 6.378 1.00 0.00 C ATOM 421 O ALA A 27 17.975 -0.285 5.324 1.00 0.00 O ATOM 422 CB ALA A 27 15.645 -0.497 7.098 1.00 0.00 C ATOM 0 H ALA A 27 16.608 1.638 8.454 1.00 0.00 H new ATOM 0 HA ALA A 27 17.575 -1.099 7.855 1.00 0.00 H new ATOM 0 HB1 ALA A 27 15.666 -1.182 6.250 1.00 0.00 H new ATOM 0 HB2 ALA A 27 15.105 -0.959 7.924 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.142 0.425 6.807 1.00 0.00 H new ATOM 428 N ASN A 28 18.614 1.495 6.546 1.00 0.00 N ATOM 429 CA ASN A 28 19.456 2.185 5.553 1.00 0.00 C ATOM 430 C ASN A 28 18.684 2.722 4.337 1.00 0.00 C ATOM 431 O ASN A 28 19.286 3.258 3.404 1.00 0.00 O ATOM 432 CB ASN A 28 20.621 1.288 5.099 1.00 0.00 C ATOM 433 CG ASN A 28 21.739 2.079 4.419 1.00 0.00 C ATOM 434 OD1 ASN A 28 22.179 3.115 4.911 1.00 0.00 O ATOM 435 ND2 ASN A 28 22.245 1.603 3.292 1.00 0.00 N ATOM 0 H ASN A 28 18.587 1.997 7.433 1.00 0.00 H new ATOM 0 HA ASN A 28 19.851 3.061 6.067 1.00 0.00 H new ATOM 0 HB2 ASN A 28 21.027 0.761 5.962 1.00 0.00 H new ATOM 0 HB3 ASN A 28 20.245 0.531 4.411 1.00 0.00 H new ATOM 0 HD21 ASN A 28 23.006 2.097 2.826 1.00 0.00 H new ATOM 0 HD22 ASN A 28 21.874 0.742 2.890 1.00 0.00 H new ATOM 442 N ILE A 29 17.362 2.545 4.305 1.00 0.00 N ATOM 443 CA ILE A 29 16.520 2.888 3.168 1.00 0.00 C ATOM 444 C ILE A 29 16.550 4.401 2.894 1.00 0.00 C ATOM 445 O ILE A 29 16.707 5.211 3.812 1.00 0.00 O ATOM 446 CB ILE A 29 15.112 2.273 3.357 1.00 0.00 C ATOM 447 CG1 ILE A 29 14.356 2.595 4.672 1.00 0.00 C ATOM 448 CG2 ILE A 29 15.246 0.739 3.297 1.00 0.00 C ATOM 449 CD1 ILE A 29 13.728 3.986 4.757 1.00 0.00 C ATOM 0 H ILE A 29 16.840 2.151 5.088 1.00 0.00 H new ATOM 0 HA ILE A 29 16.913 2.445 2.253 1.00 0.00 H new ATOM 0 HB ILE A 29 14.522 2.726 2.560 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.569 1.853 4.807 1.00 0.00 H new ATOM 0 HG13 ILE A 29 15.049 2.479 5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.265 0.283 3.428 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.656 0.447 2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 29 15.912 0.401 4.090 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.226 4.101 5.718 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.506 4.743 4.661 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.003 4.108 3.952 1.00 0.00 H new ATOM 461 N ARG A 30 16.438 4.790 1.619 1.00 0.00 N ATOM 462 CA ARG A 30 16.481 6.199 1.224 1.00 0.00 C ATOM 463 C ARG A 30 15.126 6.829 1.513 1.00 0.00 C ATOM 464 O ARG A 30 14.104 6.301 1.075 1.00 0.00 O ATOM 465 CB ARG A 30 16.890 6.317 -0.260 1.00 0.00 C ATOM 466 CG ARG A 30 16.880 7.759 -0.811 1.00 0.00 C ATOM 467 CD ARG A 30 15.535 8.236 -1.390 1.00 0.00 C ATOM 468 NE ARG A 30 15.235 7.616 -2.691 1.00 0.00 N ATOM 469 CZ ARG A 30 14.335 6.649 -2.888 1.00 0.00 C ATOM 470 NH1 ARG A 30 13.757 6.047 -1.856 1.00 0.00 N ATOM 471 NH2 ARG A 30 13.993 6.280 -4.115 1.00 0.00 N ATOM 0 H ARG A 30 16.316 4.143 0.840 1.00 0.00 H new ATOM 0 HA ARG A 30 17.232 6.740 1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 30 17.890 5.901 -0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 30 16.215 5.707 -0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 30 17.173 8.438 -0.010 1.00 0.00 H new ATOM 0 HG3 ARG A 30 17.639 7.838 -1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.736 8.003 -0.686 1.00 0.00 H new ATOM 0 HD3 ARG A 30 15.554 9.320 -1.503 1.00 0.00 H new ATOM 0 HE ARG A 30 15.754 7.950 -3.503 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.999 6.322 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.071 5.309 -2.015 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.419 6.736 -4.922 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.304 5.540 -4.252 1.00 0.00 H new ATOM 485 N VAL A 31 15.133 8.009 2.123 1.00 0.00 N ATOM 486 CA VAL A 31 13.954 8.833 2.368 1.00 0.00 C ATOM 487 C VAL A 31 14.151 10.178 1.667 1.00 0.00 C ATOM 488 O VAL A 31 15.284 10.599 1.416 1.00 0.00 O ATOM 489 CB VAL A 31 13.697 8.967 3.888 1.00 0.00 C ATOM 490 CG1 VAL A 31 13.144 7.647 4.444 1.00 0.00 C ATOM 491 CG2 VAL A 31 14.940 9.388 4.688 1.00 0.00 C ATOM 0 H VAL A 31 15.991 8.434 2.474 1.00 0.00 H new ATOM 0 HA VAL A 31 13.059 8.367 1.955 1.00 0.00 H new ATOM 0 HB VAL A 31 12.966 9.767 4.007 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.966 7.749 5.514 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.208 7.405 3.942 1.00 0.00 H new ATOM 0 HG13 VAL A 31 13.866 6.849 4.271 1.00 0.00 H new ATOM 0 HG21 VAL A 31 14.685 9.462 5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.727 8.645 4.556 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.292 10.356 4.331 1.00 0.00 H new ATOM 501 N THR A 32 13.039 10.836 1.350 1.00 0.00 N ATOM 502 CA THR A 32 13.007 12.017 0.496 1.00 0.00 C ATOM 503 C THR A 32 12.036 13.023 1.121 1.00 0.00 C ATOM 504 O THR A 32 10.821 12.946 0.936 1.00 0.00 O ATOM 505 CB THR A 32 12.639 11.626 -0.955 1.00 0.00 C ATOM 506 OG1 THR A 32 13.113 10.328 -1.286 1.00 0.00 O ATOM 507 CG2 THR A 32 13.246 12.630 -1.940 1.00 0.00 C ATOM 0 H THR A 32 12.118 10.557 1.687 1.00 0.00 H new ATOM 0 HA THR A 32 13.989 12.486 0.431 1.00 0.00 H new ATOM 0 HB THR A 32 11.551 11.632 -1.025 1.00 0.00 H new ATOM 0 HG1 THR A 32 12.861 10.113 -2.208 1.00 0.00 H new ATOM 0 HG21 THR A 32 12.981 12.346 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.858 13.627 -1.729 1.00 0.00 H new ATOM 0 HG23 THR A 32 14.331 12.633 -1.834 1.00 0.00 H new ATOM 515 N PHE A 33 12.573 13.921 1.948 1.00 0.00 N ATOM 516 CA PHE A 33 11.792 14.887 2.707 1.00 0.00 C ATOM 517 C PHE A 33 11.687 16.177 1.893 1.00 0.00 C ATOM 518 O PHE A 33 12.585 17.022 1.944 1.00 0.00 O ATOM 519 CB PHE A 33 12.444 15.120 4.082 1.00 0.00 C ATOM 520 CG PHE A 33 12.617 13.882 4.948 1.00 0.00 C ATOM 521 CD1 PHE A 33 11.494 13.130 5.338 1.00 0.00 C ATOM 522 CD2 PHE A 33 13.895 13.503 5.406 1.00 0.00 C ATOM 523 CE1 PHE A 33 11.633 12.036 6.209 1.00 0.00 C ATOM 524 CE2 PHE A 33 14.039 12.396 6.261 1.00 0.00 C ATOM 525 CZ PHE A 33 12.908 11.668 6.671 1.00 0.00 C ATOM 0 H PHE A 33 13.578 13.995 2.109 1.00 0.00 H new ATOM 0 HA PHE A 33 10.785 14.512 2.889 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.424 15.572 3.927 1.00 0.00 H new ATOM 0 HB3 PHE A 33 11.842 15.844 4.631 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.516 13.396 4.965 1.00 0.00 H new ATOM 0 HD2 PHE A 33 14.765 14.064 5.100 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.762 11.480 6.522 1.00 0.00 H new ATOM 0 HE2 PHE A 33 15.021 12.104 6.604 1.00 0.00 H new ATOM 0 HZ PHE A 33 13.019 10.827 7.340 1.00 0.00 H new ATOM 535 N TRP A 34 10.608 16.326 1.118 1.00 0.00 N ATOM 536 CA TRP A 34 10.343 17.577 0.410 1.00 0.00 C ATOM 537 C TRP A 34 10.046 18.703 1.396 1.00 0.00 C ATOM 538 O TRP A 34 10.572 19.808 1.255 1.00 0.00 O ATOM 539 CB TRP A 34 9.181 17.412 -0.582 1.00 0.00 C ATOM 540 CG TRP A 34 9.625 16.909 -1.919 1.00 0.00 C ATOM 541 CD1 TRP A 34 10.046 17.694 -2.934 1.00 0.00 C ATOM 542 CD2 TRP A 34 9.768 15.537 -2.395 1.00 0.00 C ATOM 543 NE1 TRP A 34 10.452 16.913 -3.997 1.00 0.00 N ATOM 544 CE2 TRP A 34 10.316 15.570 -3.715 1.00 0.00 C ATOM 545 CE3 TRP A 34 9.506 14.264 -1.843 1.00 0.00 C ATOM 546 CZ2 TRP A 34 10.604 14.404 -4.441 1.00 0.00 C ATOM 547 CZ3 TRP A 34 9.782 13.093 -2.571 1.00 0.00 C ATOM 548 CH2 TRP A 34 10.328 13.156 -3.863 1.00 0.00 C ATOM 0 H TRP A 34 9.909 15.599 0.967 1.00 0.00 H new ATOM 0 HA TRP A 34 11.238 17.839 -0.154 1.00 0.00 H new ATOM 0 HB2 TRP A 34 8.449 16.721 -0.164 1.00 0.00 H new ATOM 0 HB3 TRP A 34 8.679 18.371 -0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.063 18.774 -2.916 1.00 0.00 H new ATOM 0 HE1 TRP A 34 10.807 17.282 -4.879 1.00 0.00 H new ATOM 0 HE3 TRP A 34 9.089 14.189 -0.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 11.032 14.467 -5.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.571 12.130 -2.129 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.535 12.248 -4.409 1.00 0.00 H new ATOM 559 N GLY A 35 9.190 18.429 2.381 1.00 0.00 N ATOM 560 CA GLY A 35 8.629 19.435 3.275 1.00 0.00 C ATOM 561 C GLY A 35 7.514 20.195 2.551 1.00 0.00 C ATOM 562 O GLY A 35 6.395 20.273 3.056 1.00 0.00 O ATOM 0 H GLY A 35 8.863 17.484 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.236 18.960 4.174 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.408 20.127 3.595 1.00 0.00 H new ATOM 566 N ASP A 36 7.790 20.683 1.340 1.00 0.00 N ATOM 567 CA ASP A 36 6.839 21.246 0.386 1.00 0.00 C ATOM 568 C ASP A 36 7.478 21.218 -0.999 1.00 0.00 C ATOM 569 O ASP A 36 8.689 21.506 -1.098 1.00 0.00 O ATOM 570 CB ASP A 36 6.467 22.692 0.737 1.00 0.00 C ATOM 571 CG ASP A 36 5.647 23.326 -0.399 1.00 0.00 C ATOM 572 OD1 ASP A 36 4.447 22.999 -0.537 1.00 0.00 O ATOM 573 OD2 ASP A 36 6.186 24.181 -1.138 1.00 0.00 O ATOM 574 OXT ASP A 36 6.781 20.864 -1.969 1.00 0.00 O ATOM 0 H ASP A 36 8.744 20.695 0.979 1.00 0.00 H new ATOM 0 HA ASP A 36 5.926 20.652 0.414 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.893 22.712 1.663 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.372 23.275 0.910 1.00 0.00 H new TER 579 ASP A 36