USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 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 MET CE :methyl -174:sc= 0 (180deg=-0.0194) USER MOD Single : A 1 MET N :NH3+ 155:sc= -0.025! (180deg=-0.488!) USER MOD Single : A 5 SER OG : rot 21:sc= 0.667 USER MOD Single : A 8 GLN : amide:sc= -4.23! C(o=-4.2!,f=-6.8!) USER MOD Single : A 22 THR OG1 : rot 18:sc= -0.0101! USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0.1 (180deg=0.0947) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -80:sc= 0.305 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -162:sc= -5.05! (180deg=-6.09!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.724 13.334 10.041 1.00 0.00 N ATOM 2 CA MET A 1 9.233 13.312 10.049 1.00 0.00 C ATOM 3 C MET A 1 8.732 12.644 8.779 1.00 0.00 C ATOM 4 O MET A 1 7.662 12.983 8.272 1.00 0.00 O ATOM 5 CB MET A 1 8.698 14.745 10.130 1.00 0.00 C ATOM 6 CG MET A 1 8.807 15.257 11.567 1.00 0.00 C ATOM 7 SD MET A 1 10.530 15.133 12.122 1.00 0.00 S ATOM 8 CE MET A 1 10.293 13.878 13.409 1.00 0.00 C ATOM 0 H1 MET A 1 11.063 14.116 10.637 1.00 0.00 H new ATOM 0 H2 MET A 1 11.086 12.433 10.413 1.00 0.00 H new ATOM 0 H3 MET A 1 11.064 13.468 9.067 1.00 0.00 H new ATOM 0 HA MET A 1 8.880 12.751 10.915 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.263 15.393 9.459 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.659 14.774 9.801 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.469 16.292 11.623 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.159 14.675 12.222 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.227 13.733 13.953 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.518 14.208 14.101 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.992 12.937 12.949 1.00 0.00 H new ATOM 20 N GLY A 2 9.510 11.694 8.266 1.00 0.00 N ATOM 21 CA GLY A 2 9.135 10.980 7.048 1.00 0.00 C ATOM 22 C GLY A 2 9.050 9.477 7.290 1.00 0.00 C ATOM 23 O GLY A 2 8.491 8.738 6.479 1.00 0.00 O ATOM 0 H GLY A 2 10.399 11.402 8.672 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.173 11.348 6.690 1.00 0.00 H new ATOM 0 HA3 GLY A 2 9.866 11.184 6.265 1.00 0.00 H new ATOM 27 N GLY A 3 9.616 9.030 8.410 1.00 0.00 N ATOM 28 CA GLY A 3 9.612 7.608 8.761 1.00 0.00 C ATOM 29 C GLY A 3 8.629 7.326 9.888 1.00 0.00 C ATOM 30 O GLY A 3 8.460 6.183 10.314 1.00 0.00 O ATOM 0 H GLY A 3 10.083 9.630 9.090 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.347 7.015 7.886 1.00 0.00 H new ATOM 0 HA3 GLY A 3 10.614 7.302 9.062 1.00 0.00 H new ATOM 34 N ILE A 4 7.981 8.380 10.361 1.00 0.00 N ATOM 35 CA ILE A 4 7.006 8.260 11.440 1.00 0.00 C ATOM 36 C ILE A 4 6.123 7.036 11.234 1.00 0.00 C ATOM 37 O ILE A 4 6.402 5.965 11.771 1.00 0.00 O ATOM 38 CB ILE A 4 6.148 9.525 11.484 1.00 0.00 C ATOM 39 CG1 ILE A 4 7.035 10.765 11.726 1.00 0.00 C ATOM 40 CG2 ILE A 4 5.132 9.401 12.621 1.00 0.00 C ATOM 41 CD1 ILE A 4 6.326 12.022 11.191 1.00 0.00 C ATOM 0 H ILE A 4 8.112 9.331 10.015 1.00 0.00 H new ATOM 0 HA ILE A 4 7.534 8.142 12.386 1.00 0.00 H new ATOM 0 HB ILE A 4 5.632 9.640 10.531 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.239 10.876 12.791 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.997 10.639 11.229 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.516 10.300 12.659 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.496 8.533 12.448 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.658 9.282 13.568 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.955 12.896 11.363 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.145 11.910 10.122 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.375 12.151 11.708 1.00 0.00 H new ATOM 53 N SER A 5 5.065 7.196 10.459 1.00 0.00 N ATOM 54 CA SER A 5 4.153 6.096 10.198 1.00 0.00 C ATOM 55 C SER A 5 3.419 6.344 8.892 1.00 0.00 C ATOM 56 O SER A 5 3.798 7.204 8.107 1.00 0.00 O ATOM 57 CB SER A 5 3.146 5.984 11.345 1.00 0.00 C ATOM 58 OG SER A 5 3.715 5.221 12.405 1.00 0.00 O ATOM 0 H SER A 5 4.817 8.073 10.001 1.00 0.00 H new ATOM 0 HA SER A 5 4.716 5.166 10.122 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.875 6.977 11.703 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.229 5.510 10.993 1.00 0.00 H new ATOM 0 HG SER A 5 4.692 5.230 12.327 1.00 0.00 H new ATOM 64 N ILE A 6 2.361 5.580 8.684 1.00 0.00 N ATOM 65 CA ILE A 6 1.539 5.701 7.496 1.00 0.00 C ATOM 66 C ILE A 6 0.380 6.673 7.726 1.00 0.00 C ATOM 67 O ILE A 6 0.040 7.467 6.851 1.00 0.00 O ATOM 68 CB ILE A 6 0.993 4.328 7.108 1.00 0.00 C ATOM 69 CG1 ILE A 6 2.149 3.380 6.731 1.00 0.00 C ATOM 70 CG2 ILE A 6 0.036 4.498 5.937 1.00 0.00 C ATOM 71 CD1 ILE A 6 2.999 3.949 5.589 1.00 0.00 C ATOM 0 H ILE A 6 2.049 4.859 9.334 1.00 0.00 H new ATOM 0 HA ILE A 6 2.157 6.093 6.688 1.00 0.00 H new ATOM 0 HB ILE A 6 0.462 3.889 7.952 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.779 3.210 7.604 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.744 2.412 6.436 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.362 3.525 5.648 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.784 5.154 6.230 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.568 4.937 5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.803 3.252 5.352 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.374 4.095 4.708 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.425 4.905 5.894 1.00 0.00 H new ATOM 83 N TRP A 7 -0.232 6.615 8.894 1.00 0.00 N ATOM 84 CA TRP A 7 -1.332 7.514 9.189 1.00 0.00 C ATOM 85 C TRP A 7 -0.812 8.934 9.393 1.00 0.00 C ATOM 86 O TRP A 7 -1.414 9.898 8.935 1.00 0.00 O ATOM 87 CB TRP A 7 -2.063 7.038 10.448 1.00 0.00 C ATOM 88 CG TRP A 7 -2.942 5.875 10.119 1.00 0.00 C ATOM 89 CD1 TRP A 7 -2.697 4.590 10.461 1.00 0.00 C ATOM 90 CD2 TRP A 7 -4.205 5.875 9.398 1.00 0.00 C ATOM 91 NE1 TRP A 7 -3.733 3.798 9.992 1.00 0.00 N ATOM 92 CE2 TRP A 7 -4.687 4.548 9.329 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.971 6.893 8.802 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -5.888 4.241 8.689 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -6.179 6.589 8.158 1.00 0.00 C ATOM 96 CH2 TRP A 7 -6.637 5.266 8.101 1.00 0.00 C ATOM 0 H TRP A 7 0.008 5.966 9.643 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.026 7.514 8.349 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.340 6.753 11.213 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.660 7.851 10.861 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.836 4.239 11.009 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.785 2.787 10.120 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.626 7.916 8.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.237 3.220 8.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.759 7.379 7.704 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.568 5.038 7.603 1.00 0.00 H new ATOM 107 N GLN A 8 0.317 9.059 10.077 1.00 0.00 N ATOM 108 CA GLN A 8 0.888 10.371 10.341 1.00 0.00 C ATOM 109 C GLN A 8 1.299 11.038 9.041 1.00 0.00 C ATOM 110 O GLN A 8 1.129 12.242 8.865 1.00 0.00 O ATOM 111 CB GLN A 8 2.105 10.226 11.260 1.00 0.00 C ATOM 112 CG GLN A 8 1.635 9.986 12.700 1.00 0.00 C ATOM 113 CD GLN A 8 0.653 8.821 12.743 1.00 0.00 C ATOM 114 OE1 GLN A 8 -0.516 8.978 12.391 1.00 0.00 O ATOM 115 NE2 GLN A 8 1.060 7.651 13.157 1.00 0.00 N ATOM 0 H GLN A 8 0.850 8.276 10.455 1.00 0.00 H new ATOM 0 HA GLN A 8 0.137 10.992 10.830 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.728 9.396 10.927 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.719 11.125 11.212 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.492 9.774 13.340 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.161 10.886 13.091 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.029 7.522 13.448 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.409 6.866 13.189 1.00 0.00 H new ATOM 124 N LEU A 9 1.835 10.248 8.135 1.00 0.00 N ATOM 125 CA LEU A 9 2.262 10.767 6.850 1.00 0.00 C ATOM 126 C LEU A 9 1.055 11.110 5.968 1.00 0.00 C ATOM 127 O LEU A 9 1.096 12.061 5.194 1.00 0.00 O ATOM 128 CB LEU A 9 3.236 9.776 6.171 1.00 0.00 C ATOM 129 CG LEU A 9 2.499 8.884 5.151 1.00 0.00 C ATOM 130 CD1 LEU A 9 2.224 9.643 3.826 1.00 0.00 C ATOM 131 CD2 LEU A 9 3.314 7.619 4.856 1.00 0.00 C ATOM 0 H LEU A 9 1.986 9.247 8.262 1.00 0.00 H new ATOM 0 HA LEU A 9 2.805 11.699 7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.030 10.328 5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.711 9.152 6.928 1.00 0.00 H new ATOM 0 HG LEU A 9 1.543 8.605 5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.704 8.984 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.606 10.517 4.029 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.169 9.961 3.386 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.779 7.001 4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.284 7.899 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.459 7.056 5.778 1.00 0.00 H new ATOM 143 N LEU A 10 0.020 10.278 6.044 1.00 0.00 N ATOM 144 CA LEU A 10 -1.158 10.447 5.200 1.00 0.00 C ATOM 145 C LEU A 10 -1.853 11.760 5.505 1.00 0.00 C ATOM 146 O LEU A 10 -2.142 12.542 4.604 1.00 0.00 O ATOM 147 CB LEU A 10 -2.118 9.268 5.469 1.00 0.00 C ATOM 148 CG LEU A 10 -1.738 8.040 4.617 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.421 6.787 5.185 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.193 8.237 3.166 1.00 0.00 C ATOM 0 H LEU A 10 -0.027 9.482 6.680 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.859 10.462 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.089 9.005 6.526 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.141 9.569 5.244 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.655 7.921 4.643 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.151 5.920 4.581 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.095 6.629 6.213 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.503 6.921 5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.918 7.362 2.577 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.275 8.368 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.710 9.121 2.750 1.00 0.00 H new ATOM 162 N ILE A 11 -2.081 12.019 6.762 1.00 0.00 N ATOM 163 CA ILE A 11 -2.704 13.258 7.135 1.00 0.00 C ATOM 164 C ILE A 11 -1.757 14.395 6.798 1.00 0.00 C ATOM 165 O ILE A 11 -2.173 15.410 6.249 1.00 0.00 O ATOM 166 CB ILE A 11 -3.046 13.257 8.635 1.00 0.00 C ATOM 167 CG1 ILE A 11 -4.320 12.418 8.892 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.270 14.693 9.136 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.940 10.944 8.995 1.00 0.00 C ATOM 0 H ILE A 11 -1.848 11.398 7.537 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.636 13.385 6.585 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.209 12.817 9.176 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.806 12.745 9.811 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.036 12.565 8.083 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.511 14.674 10.199 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.364 15.278 8.980 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.094 15.146 8.585 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.835 10.349 9.176 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.473 10.623 8.064 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.240 10.806 9.819 1.00 0.00 H new ATOM 181 N ILE A 12 -0.481 14.214 7.130 1.00 0.00 N ATOM 182 CA ILE A 12 0.506 15.238 6.868 1.00 0.00 C ATOM 183 C ILE A 12 0.671 15.481 5.374 1.00 0.00 C ATOM 184 O ILE A 12 0.754 16.623 4.923 1.00 0.00 O ATOM 185 CB ILE A 12 1.843 14.844 7.502 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.757 14.982 9.030 1.00 0.00 C ATOM 187 CG2 ILE A 12 2.961 15.728 6.958 1.00 0.00 C ATOM 188 CD1 ILE A 12 2.981 14.320 9.676 1.00 0.00 C ATOM 0 H ILE A 12 -0.116 13.373 7.577 1.00 0.00 H new ATOM 0 HA ILE A 12 0.160 16.170 7.315 1.00 0.00 H new ATOM 0 HB ILE A 12 2.063 13.806 7.251 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.711 16.035 9.308 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.843 14.515 9.397 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.908 15.440 7.415 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.028 15.606 5.877 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.747 16.771 7.193 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.919 14.419 10.760 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.007 13.264 9.409 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.889 14.807 9.319 1.00 0.00 H new ATOM 200 N ALA A 13 0.743 14.411 4.624 1.00 0.00 N ATOM 201 CA ALA A 13 0.920 14.512 3.194 1.00 0.00 C ATOM 202 C ALA A 13 -0.284 15.174 2.545 1.00 0.00 C ATOM 203 O ALA A 13 -0.137 15.930 1.596 1.00 0.00 O ATOM 204 CB ALA A 13 1.136 13.120 2.600 1.00 0.00 C ATOM 0 H ALA A 13 0.682 13.457 4.979 1.00 0.00 H new ATOM 0 HA ALA A 13 1.796 15.129 2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.269 13.201 1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.025 12.670 3.042 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.269 12.495 2.812 1.00 0.00 H new ATOM 210 N VAL A 14 -1.475 14.889 3.044 1.00 0.00 N ATOM 211 CA VAL A 14 -2.675 15.464 2.459 1.00 0.00 C ATOM 212 C VAL A 14 -2.732 16.966 2.666 1.00 0.00 C ATOM 213 O VAL A 14 -2.999 17.705 1.735 1.00 0.00 O ATOM 214 CB VAL A 14 -3.907 14.801 3.093 1.00 0.00 C ATOM 215 CG1 VAL A 14 -5.183 15.563 2.720 1.00 0.00 C ATOM 216 CG2 VAL A 14 -4.016 13.341 2.622 1.00 0.00 C ATOM 0 H VAL A 14 -1.637 14.273 3.841 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.659 15.280 1.385 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.793 14.824 4.177 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.044 15.077 3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.112 16.590 3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.302 15.565 1.637 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.892 12.877 3.075 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.113 13.315 1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.121 12.795 2.920 1.00 0.00 H new ATOM 226 N ILE A 15 -2.445 17.410 3.872 1.00 0.00 N ATOM 227 CA ILE A 15 -2.458 18.821 4.164 1.00 0.00 C ATOM 228 C ILE A 15 -1.356 19.497 3.401 1.00 0.00 C ATOM 229 O ILE A 15 -1.545 20.567 2.837 1.00 0.00 O ATOM 230 CB ILE A 15 -2.351 19.080 5.656 1.00 0.00 C ATOM 231 CG1 ILE A 15 -1.083 18.433 6.182 1.00 0.00 C ATOM 232 CG2 ILE A 15 -3.574 18.491 6.380 1.00 0.00 C ATOM 233 CD1 ILE A 15 -1.011 18.569 7.702 1.00 0.00 C ATOM 0 H ILE A 15 -2.201 16.813 4.662 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.412 19.241 3.845 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.318 20.154 5.838 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.061 17.380 5.903 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.211 18.902 5.726 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.490 18.681 7.450 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.482 18.958 5.999 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.618 17.416 6.205 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.097 18.101 8.066 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.011 19.625 7.973 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.874 18.079 8.152 1.00 0.00 H new ATOM 245 N VAL A 16 -0.215 18.871 3.376 1.00 0.00 N ATOM 246 CA VAL A 16 0.904 19.436 2.681 1.00 0.00 C ATOM 247 C VAL A 16 0.609 19.544 1.227 1.00 0.00 C ATOM 248 O VAL A 16 0.941 20.541 0.629 1.00 0.00 O ATOM 249 CB VAL A 16 2.156 18.550 2.909 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.081 18.520 1.690 1.00 0.00 C ATOM 251 CG2 VAL A 16 2.968 19.056 4.093 1.00 0.00 C ATOM 0 H VAL A 16 -0.036 17.974 3.826 1.00 0.00 H new ATOM 0 HA VAL A 16 1.096 20.437 3.068 1.00 0.00 H new ATOM 0 HB VAL A 16 1.780 17.544 3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.942 17.886 1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.539 18.122 0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.421 19.531 1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.841 18.419 4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.292 20.079 3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.353 19.033 4.993 1.00 0.00 H new ATOM 261 N VAL A 17 0.012 18.561 0.637 1.00 0.00 N ATOM 262 CA VAL A 17 -0.190 18.670 -0.771 1.00 0.00 C ATOM 263 C VAL A 17 -1.138 19.786 -1.166 1.00 0.00 C ATOM 264 O VAL A 17 -0.830 20.602 -2.044 1.00 0.00 O ATOM 265 CB VAL A 17 -0.682 17.322 -1.274 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.873 17.375 -2.759 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.350 16.234 -0.983 1.00 0.00 C ATOM 0 H VAL A 17 -0.331 17.710 1.082 1.00 0.00 H new ATOM 0 HA VAL A 17 0.759 18.937 -1.236 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.621 17.096 -0.768 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.226 16.407 -3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.608 18.142 -3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.076 17.615 -3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.018 15.276 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.287 16.478 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.519 16.171 0.092 1.00 0.00 H new ATOM 277 N LEU A 18 -2.261 19.846 -0.537 1.00 0.00 N ATOM 278 CA LEU A 18 -3.220 20.871 -0.866 1.00 0.00 C ATOM 279 C LEU A 18 -2.740 22.253 -0.466 1.00 0.00 C ATOM 280 O LEU A 18 -2.879 23.217 -1.223 1.00 0.00 O ATOM 281 CB LEU A 18 -4.542 20.533 -0.200 1.00 0.00 C ATOM 282 CG LEU A 18 -4.321 20.179 1.299 1.00 0.00 C ATOM 283 CD1 LEU A 18 -4.579 21.401 2.181 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.247 19.008 1.687 1.00 0.00 C ATOM 0 H LEU A 18 -2.547 19.207 0.205 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.349 20.897 -1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.225 21.378 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.010 19.693 -0.713 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.286 19.875 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.420 21.136 3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.895 22.202 1.902 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.607 21.738 2.045 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.095 18.757 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.286 19.298 1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.015 18.141 1.069 1.00 0.00 H new ATOM 296 N LEU A 19 -2.189 22.346 0.723 1.00 0.00 N ATOM 297 CA LEU A 19 -1.699 23.611 1.224 1.00 0.00 C ATOM 298 C LEU A 19 -0.504 24.079 0.386 1.00 0.00 C ATOM 299 O LEU A 19 -0.359 25.270 0.114 1.00 0.00 O ATOM 300 CB LEU A 19 -1.361 23.486 2.723 1.00 0.00 C ATOM 301 CG LEU A 19 0.126 23.133 2.942 1.00 0.00 C ATOM 302 CD1 LEU A 19 1.033 24.369 2.770 1.00 0.00 C ATOM 303 CD2 LEU A 19 0.320 22.540 4.347 1.00 0.00 C ATOM 0 H LEU A 19 -2.069 21.560 1.362 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.473 24.373 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.591 24.424 3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.988 22.718 3.175 1.00 0.00 H new ATOM 0 HG LEU A 19 0.410 22.398 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.072 24.083 2.931 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.919 24.767 1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.750 25.132 3.495 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.371 22.293 4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.009 23.269 5.096 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.283 21.637 4.447 1.00 0.00 H new ATOM 315 N PHE A 20 0.356 23.124 0.003 1.00 0.00 N ATOM 316 CA PHE A 20 1.557 23.446 -0.772 1.00 0.00 C ATOM 317 C PHE A 20 1.162 23.899 -2.153 1.00 0.00 C ATOM 318 O PHE A 20 1.769 24.808 -2.718 1.00 0.00 O ATOM 319 CB PHE A 20 2.511 22.229 -0.867 1.00 0.00 C ATOM 320 CG PHE A 20 3.674 22.382 0.086 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.536 22.081 1.446 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.892 22.833 -0.411 1.00 0.00 C ATOM 323 CE1 PHE A 20 4.637 22.237 2.308 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.986 22.986 0.438 1.00 0.00 C ATOM 325 CZ PHE A 20 5.864 22.690 1.799 1.00 0.00 C ATOM 0 H PHE A 20 0.242 22.133 0.216 1.00 0.00 H new ATOM 0 HA PHE A 20 2.088 24.249 -0.260 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.965 21.314 -0.637 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.882 22.131 -1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.590 21.731 1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.990 23.066 -1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.538 22.009 3.359 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.930 23.334 0.044 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.712 22.810 2.457 1.00 0.00 H new ATOM 335 N GLY A 21 0.145 23.269 -2.683 1.00 0.00 N ATOM 336 CA GLY A 21 -0.347 23.626 -4.002 1.00 0.00 C ATOM 337 C GLY A 21 0.140 22.651 -5.048 1.00 0.00 C ATOM 338 O GLY A 21 -0.039 22.872 -6.246 1.00 0.00 O ATOM 0 H GLY A 21 -0.361 22.509 -2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.437 23.642 -3.995 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.015 24.633 -4.257 1.00 0.00 H new ATOM 342 N THR A 22 0.733 21.576 -4.584 1.00 0.00 N ATOM 343 CA THR A 22 1.226 20.540 -5.477 1.00 0.00 C ATOM 344 C THR A 22 2.174 21.083 -6.515 1.00 0.00 C ATOM 345 O THR A 22 1.873 21.080 -7.706 1.00 0.00 O ATOM 346 CB THR A 22 0.050 19.862 -6.161 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.603 20.778 -7.035 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.919 19.377 -5.078 1.00 0.00 C ATOM 0 H THR A 22 0.888 21.391 -3.593 1.00 0.00 H new ATOM 0 HA THR A 22 1.781 19.821 -4.875 1.00 0.00 H new ATOM 0 HB THR A 22 0.397 19.017 -6.755 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.008 21.535 -7.219 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.772 18.886 -5.546 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.409 18.671 -4.423 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.266 20.228 -4.493 1.00 0.00 H new ATOM 356 N LYS A 23 3.329 21.545 -6.065 1.00 0.00 N ATOM 357 CA LYS A 23 4.322 22.081 -6.984 1.00 0.00 C ATOM 358 C LYS A 23 5.723 21.648 -6.587 1.00 0.00 C ATOM 359 O LYS A 23 6.634 21.624 -7.412 1.00 0.00 O ATOM 360 CB LYS A 23 4.225 23.610 -7.006 1.00 0.00 C ATOM 361 CG LYS A 23 2.922 24.028 -7.692 1.00 0.00 C ATOM 362 CD LYS A 23 2.824 25.556 -7.725 1.00 0.00 C ATOM 363 CE LYS A 23 1.558 25.975 -8.475 1.00 0.00 C ATOM 364 NZ LYS A 23 0.372 25.773 -7.595 1.00 0.00 N ATOM 0 H LYS A 23 3.601 21.561 -5.082 1.00 0.00 H new ATOM 0 HA LYS A 23 4.122 21.690 -7.981 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.255 24.002 -5.989 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.079 24.032 -7.536 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.890 23.630 -8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.068 23.611 -7.158 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.804 25.951 -6.709 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.703 25.976 -8.213 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.629 27.021 -8.774 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.452 25.389 -9.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.484 26.105 -8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.273 24.762 -7.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.498 26.311 -6.714 1.00 0.00 H new ATOM 378 N LYS A 24 5.893 21.299 -5.320 1.00 0.00 N ATOM 379 CA LYS A 24 7.191 20.863 -4.833 1.00 0.00 C ATOM 380 C LYS A 24 7.368 19.370 -5.044 1.00 0.00 C ATOM 381 O LYS A 24 8.365 18.931 -5.595 1.00 0.00 O ATOM 382 CB LYS A 24 7.320 21.202 -3.337 1.00 0.00 C ATOM 383 CG LYS A 24 7.781 22.668 -3.160 1.00 0.00 C ATOM 384 CD LYS A 24 9.307 22.740 -2.978 1.00 0.00 C ATOM 385 CE LYS A 24 9.673 22.473 -1.513 1.00 0.00 C ATOM 386 NZ LYS A 24 11.147 22.611 -1.336 1.00 0.00 N ATOM 0 H LYS A 24 5.154 21.309 -4.617 1.00 0.00 H new ATOM 0 HA LYS A 24 7.969 21.383 -5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.362 21.051 -2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.035 20.529 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.485 23.255 -4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.285 23.108 -2.295 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.793 22.008 -3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.672 23.722 -3.280 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.151 23.175 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.353 21.472 -1.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.396 22.430 -0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.636 21.925 -1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.439 23.575 -1.596 1.00 0.00 H new ATOM 400 N LEU A 25 6.394 18.609 -4.592 1.00 0.00 N ATOM 401 CA LEU A 25 6.445 17.162 -4.705 1.00 0.00 C ATOM 402 C LEU A 25 6.672 16.751 -6.136 1.00 0.00 C ATOM 403 O LEU A 25 7.346 15.774 -6.432 1.00 0.00 O ATOM 404 CB LEU A 25 5.157 16.524 -4.199 1.00 0.00 C ATOM 405 CG LEU A 25 4.514 17.461 -3.151 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.545 18.410 -3.833 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.725 16.688 -2.109 1.00 0.00 C ATOM 0 H LEU A 25 5.553 18.968 -4.141 1.00 0.00 H new ATOM 0 HA LEU A 25 7.275 16.815 -4.090 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.469 16.356 -5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.367 15.550 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 25 5.329 17.999 -2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.095 19.068 -3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.080 19.009 -4.570 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.763 17.836 -4.330 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.290 17.384 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.929 16.126 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.389 15.998 -1.588 1.00 0.00 H new ATOM 419 N GLY A 26 6.066 17.494 -7.020 1.00 0.00 N ATOM 420 CA GLY A 26 6.163 17.175 -8.420 1.00 0.00 C ATOM 421 C GLY A 26 7.543 17.523 -8.953 1.00 0.00 C ATOM 422 O GLY A 26 8.005 16.942 -9.934 1.00 0.00 O ATOM 0 H GLY A 26 5.505 18.317 -6.801 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.966 16.114 -8.571 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.403 17.723 -8.977 1.00 0.00 H new ATOM 426 N SER A 27 8.199 18.471 -8.291 1.00 0.00 N ATOM 427 CA SER A 27 9.531 18.911 -8.688 1.00 0.00 C ATOM 428 C SER A 27 10.620 18.147 -7.963 1.00 0.00 C ATOM 429 O SER A 27 11.623 17.758 -8.564 1.00 0.00 O ATOM 430 CB SER A 27 9.692 20.406 -8.406 1.00 0.00 C ATOM 431 OG SER A 27 10.816 20.902 -9.122 1.00 0.00 O ATOM 0 H SER A 27 7.826 18.952 -7.472 1.00 0.00 H new ATOM 0 HA SER A 27 9.633 18.716 -9.755 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.791 20.943 -8.704 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.825 20.574 -7.337 1.00 0.00 H new ATOM 0 HG SER A 27 10.920 21.860 -8.944 1.00 0.00 H new ATOM 437 N ILE A 28 10.438 17.938 -6.666 1.00 0.00 N ATOM 438 CA ILE A 28 11.435 17.234 -5.880 1.00 0.00 C ATOM 439 C ILE A 28 11.125 15.743 -5.864 1.00 0.00 C ATOM 440 O ILE A 28 12.023 14.906 -5.873 1.00 0.00 O ATOM 441 CB ILE A 28 11.446 17.803 -4.451 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.244 17.272 -3.656 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.397 19.336 -4.505 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.127 18.008 -2.319 1.00 0.00 C ATOM 0 H ILE A 28 9.617 18.243 -6.143 1.00 0.00 H new ATOM 0 HA ILE A 28 12.421 17.373 -6.324 1.00 0.00 H new ATOM 0 HB ILE A 28 12.363 17.487 -3.953 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.329 17.405 -4.234 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.358 16.202 -3.482 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.405 19.736 -3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.265 19.709 -5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.486 19.653 -5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.271 17.622 -1.765 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.036 17.853 -1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.991 19.074 -2.501 1.00 0.00 H new ATOM 456 N GLY A 29 9.842 15.422 -5.833 1.00 0.00 N ATOM 457 CA GLY A 29 9.418 14.031 -5.796 1.00 0.00 C ATOM 458 C GLY A 29 9.821 13.314 -7.072 1.00 0.00 C ATOM 459 O GLY A 29 9.963 12.092 -7.091 1.00 0.00 O ATOM 0 H GLY A 29 9.080 16.100 -5.833 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.865 13.532 -4.936 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.337 13.978 -5.669 1.00 0.00 H new ATOM 463 N SER A 30 9.999 14.078 -8.139 1.00 0.00 N ATOM 464 CA SER A 30 10.382 13.496 -9.415 1.00 0.00 C ATOM 465 C SER A 30 11.770 12.877 -9.339 1.00 0.00 C ATOM 466 O SER A 30 12.008 11.793 -9.876 1.00 0.00 O ATOM 467 CB SER A 30 10.360 14.565 -10.509 1.00 0.00 C ATOM 468 OG SER A 30 11.261 15.612 -10.160 1.00 0.00 O ATOM 0 H SER A 30 9.886 15.092 -8.147 1.00 0.00 H new ATOM 0 HA SER A 30 9.664 12.712 -9.656 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.645 14.128 -11.466 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.351 14.961 -10.627 1.00 0.00 H new ATOM 0 HG SER A 30 10.837 16.203 -9.504 1.00 0.00 H new ATOM 474 N ASP A 31 12.682 13.564 -8.668 1.00 0.00 N ATOM 475 CA ASP A 31 14.037 13.068 -8.530 1.00 0.00 C ATOM 476 C ASP A 31 14.076 11.953 -7.501 1.00 0.00 C ATOM 477 O ASP A 31 14.772 10.953 -7.674 1.00 0.00 O ATOM 478 CB ASP A 31 14.967 14.213 -8.116 1.00 0.00 C ATOM 479 CG ASP A 31 15.088 15.222 -9.257 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.672 14.896 -10.357 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.594 16.307 -9.016 1.00 0.00 O ATOM 0 H ASP A 31 12.507 14.461 -8.214 1.00 0.00 H new ATOM 0 HA ASP A 31 14.376 12.670 -9.487 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.579 14.704 -7.224 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.951 13.820 -7.861 1.00 0.00 H new ATOM 486 N LEU A 32 13.320 12.136 -6.428 1.00 0.00 N ATOM 487 CA LEU A 32 13.267 11.143 -5.372 1.00 0.00 C ATOM 488 C LEU A 32 12.537 9.893 -5.832 1.00 0.00 C ATOM 489 O LEU A 32 12.981 8.772 -5.603 1.00 0.00 O ATOM 490 CB LEU A 32 12.560 11.740 -4.146 1.00 0.00 C ATOM 491 CG LEU A 32 13.568 12.483 -3.266 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.419 13.450 -4.101 1.00 0.00 C ATOM 493 CD2 LEU A 32 12.832 13.256 -2.163 1.00 0.00 C ATOM 0 H LEU A 32 12.739 12.959 -6.269 1.00 0.00 H new ATOM 0 HA LEU A 32 14.287 10.861 -5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.773 12.423 -4.467 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.080 10.948 -3.572 1.00 0.00 H new ATOM 0 HG LEU A 32 14.231 11.747 -2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.127 13.965 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 32 14.964 12.891 -4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.771 14.181 -4.584 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.557 13.782 -1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.152 13.977 -2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.264 12.559 -1.547 1.00 0.00 H new ATOM 505 N GLY A 33 11.413 10.083 -6.476 1.00 0.00 N ATOM 506 CA GLY A 33 10.655 8.946 -6.933 1.00 0.00 C ATOM 507 C GLY A 33 11.457 8.144 -7.942 1.00 0.00 C ATOM 508 O GLY A 33 11.498 6.917 -7.887 1.00 0.00 O ATOM 0 H GLY A 33 11.009 10.994 -6.692 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.389 8.314 -6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.722 9.281 -7.385 1.00 0.00 H new ATOM 512 N ALA A 34 12.102 8.852 -8.854 1.00 0.00 N ATOM 513 CA ALA A 34 12.915 8.209 -9.869 1.00 0.00 C ATOM 514 C ALA A 34 14.182 7.625 -9.265 1.00 0.00 C ATOM 515 O ALA A 34 14.625 6.546 -9.650 1.00 0.00 O ATOM 516 CB ALA A 34 13.273 9.198 -10.972 1.00 0.00 C ATOM 0 H ALA A 34 12.078 9.870 -8.911 1.00 0.00 H new ATOM 0 HA ALA A 34 12.331 7.395 -10.298 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.883 8.698 -11.725 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.360 9.573 -11.435 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.832 10.031 -10.546 1.00 0.00 H new ATOM 522 N SER A 35 14.781 8.357 -8.337 1.00 0.00 N ATOM 523 CA SER A 35 16.016 7.902 -7.720 1.00 0.00 C ATOM 524 C SER A 35 15.792 6.621 -6.935 1.00 0.00 C ATOM 525 O SER A 35 16.609 5.701 -6.977 1.00 0.00 O ATOM 526 CB SER A 35 16.573 8.997 -6.810 1.00 0.00 C ATOM 527 OG SER A 35 17.583 8.445 -5.973 1.00 0.00 O ATOM 0 H SER A 35 14.437 9.256 -7.999 1.00 0.00 H new ATOM 0 HA SER A 35 16.740 7.689 -8.507 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.985 9.809 -7.409 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.774 9.423 -6.203 1.00 0.00 H new ATOM 0 HG SER A 35 17.943 9.145 -5.389 1.00 0.00 H new ATOM 533 N ILE A 36 14.691 6.571 -6.218 1.00 0.00 N ATOM 534 CA ILE A 36 14.364 5.407 -5.414 1.00 0.00 C ATOM 535 C ILE A 36 14.018 4.232 -6.293 1.00 0.00 C ATOM 536 O ILE A 36 14.372 3.100 -5.992 1.00 0.00 O ATOM 537 CB ILE A 36 13.196 5.749 -4.481 1.00 0.00 C ATOM 538 CG1 ILE A 36 13.731 6.329 -3.165 1.00 0.00 C ATOM 539 CG2 ILE A 36 12.361 4.494 -4.147 1.00 0.00 C ATOM 540 CD1 ILE A 36 14.799 7.402 -3.400 1.00 0.00 C ATOM 0 H ILE A 36 14.004 7.323 -6.173 1.00 0.00 H new ATOM 0 HA ILE A 36 15.232 5.129 -4.816 1.00 0.00 H new ATOM 0 HB ILE A 36 12.567 6.476 -4.995 1.00 0.00 H new ATOM 0 HG12 ILE A 36 12.906 6.758 -2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.152 5.526 -2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.541 4.769 -3.484 1.00 0.00 H new ATOM 0 HG22 ILE A 36 11.958 4.070 -5.067 1.00 0.00 H new ATOM 0 HG23 ILE A 36 12.994 3.756 -3.654 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.148 7.784 -2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 36 15.637 6.968 -3.945 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.372 8.219 -3.982 1.00 0.00 H new ATOM 552 N LYS A 37 13.301 4.489 -7.357 1.00 0.00 N ATOM 553 CA LYS A 37 12.914 3.396 -8.206 1.00 0.00 C ATOM 554 C LYS A 37 14.182 2.723 -8.706 1.00 0.00 C ATOM 555 O LYS A 37 14.266 1.502 -8.783 1.00 0.00 O ATOM 556 CB LYS A 37 12.038 3.929 -9.380 1.00 0.00 C ATOM 557 CG LYS A 37 12.844 3.990 -10.692 1.00 0.00 C ATOM 558 CD LYS A 37 12.000 4.561 -11.825 1.00 0.00 C ATOM 559 CE LYS A 37 12.864 4.583 -13.082 1.00 0.00 C ATOM 560 NZ LYS A 37 12.067 5.113 -14.211 1.00 0.00 N ATOM 0 H LYS A 37 12.983 5.413 -7.648 1.00 0.00 H new ATOM 0 HA LYS A 37 12.315 2.666 -7.662 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.170 3.283 -9.513 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.661 4.922 -9.135 1.00 0.00 H new ATOM 0 HG2 LYS A 37 13.732 4.606 -10.549 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.188 2.991 -10.958 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.110 3.952 -11.983 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.658 5.566 -11.578 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.746 5.203 -12.921 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.219 3.578 -13.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.652 5.130 -15.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.239 4.504 -14.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.750 6.078 -13.989 1.00 0.00 H new ATOM 574 N GLY A 38 15.162 3.545 -9.038 1.00 0.00 N ATOM 575 CA GLY A 38 16.424 3.041 -9.521 1.00 0.00 C ATOM 576 C GLY A 38 17.180 2.345 -8.408 1.00 0.00 C ATOM 577 O GLY A 38 17.854 1.340 -8.633 1.00 0.00 O ATOM 0 H GLY A 38 15.103 4.562 -8.980 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.254 2.345 -10.343 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.022 3.862 -9.917 1.00 0.00 H new ATOM 581 N PHE A 39 17.063 2.897 -7.205 1.00 0.00 N ATOM 582 CA PHE A 39 17.744 2.334 -6.057 1.00 0.00 C ATOM 583 C PHE A 39 17.088 1.032 -5.658 1.00 0.00 C ATOM 584 O PHE A 39 17.755 0.007 -5.513 1.00 0.00 O ATOM 585 CB PHE A 39 17.712 3.320 -4.886 1.00 0.00 C ATOM 586 CG PHE A 39 18.672 2.863 -3.808 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.053 3.026 -3.985 1.00 0.00 C ATOM 588 CD2 PHE A 39 18.184 2.281 -2.631 1.00 0.00 C ATOM 589 CE1 PHE A 39 20.942 2.605 -2.988 1.00 0.00 C ATOM 590 CE2 PHE A 39 19.075 1.861 -1.633 1.00 0.00 C ATOM 591 CZ PHE A 39 20.453 2.025 -1.812 1.00 0.00 C ATOM 0 H PHE A 39 16.506 3.728 -7.006 1.00 0.00 H new ATOM 0 HA PHE A 39 18.784 2.142 -6.323 1.00 0.00 H new ATOM 0 HB2 PHE A 39 17.985 4.318 -5.230 1.00 0.00 H new ATOM 0 HB3 PHE A 39 16.702 3.387 -4.482 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.432 3.476 -4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 39 17.120 2.156 -2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.006 2.728 -3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 39 18.698 1.411 -0.727 1.00 0.00 H new ATOM 0 HZ PHE A 39 21.139 1.704 -1.042 1.00 0.00 H new ATOM 601 N LYS A 40 15.779 1.068 -5.507 1.00 0.00 N ATOM 602 CA LYS A 40 15.045 -0.126 -5.152 1.00 0.00 C ATOM 603 C LYS A 40 15.162 -1.169 -6.246 1.00 0.00 C ATOM 604 O LYS A 40 15.277 -2.359 -5.965 1.00 0.00 O ATOM 605 CB LYS A 40 13.574 0.213 -4.915 1.00 0.00 C ATOM 606 CG LYS A 40 13.416 0.849 -3.535 1.00 0.00 C ATOM 607 CD LYS A 40 11.976 1.350 -3.354 1.00 0.00 C ATOM 608 CE LYS A 40 11.039 0.172 -3.066 1.00 0.00 C ATOM 609 NZ LYS A 40 9.700 0.691 -2.672 1.00 0.00 N ATOM 0 H LYS A 40 15.207 1.905 -5.624 1.00 0.00 H new ATOM 0 HA LYS A 40 15.472 -0.532 -4.235 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.218 0.897 -5.686 1.00 0.00 H new ATOM 0 HB3 LYS A 40 12.966 -0.689 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.658 0.122 -2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.116 1.678 -3.424 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.933 2.067 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.649 1.873 -4.253 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.951 -0.461 -3.949 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.450 -0.448 -2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.062 -0.107 -2.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.793 1.278 -1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.309 1.265 -3.446 1.00 0.00 H new ATOM 623 N LYS A 41 15.128 -0.728 -7.492 1.00 0.00 N ATOM 624 CA LYS A 41 15.229 -1.664 -8.595 1.00 0.00 C ATOM 625 C LYS A 41 16.567 -2.384 -8.548 1.00 0.00 C ATOM 626 O LYS A 41 16.653 -3.577 -8.840 1.00 0.00 O ATOM 627 CB LYS A 41 15.068 -0.943 -9.938 1.00 0.00 C ATOM 628 CG LYS A 41 15.162 -1.945 -11.094 1.00 0.00 C ATOM 629 CD LYS A 41 14.947 -1.208 -12.417 1.00 0.00 C ATOM 630 CE LYS A 41 15.025 -2.202 -13.574 1.00 0.00 C ATOM 631 NZ LYS A 41 14.786 -1.489 -14.860 1.00 0.00 N ATOM 0 H LYS A 41 15.033 0.251 -7.761 1.00 0.00 H new ATOM 0 HA LYS A 41 14.426 -2.395 -8.499 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.107 -0.430 -9.970 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.840 -0.181 -10.044 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.137 -2.433 -11.090 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.413 -2.728 -10.974 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.977 -0.712 -12.415 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.702 -0.431 -12.540 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.003 -2.683 -13.589 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.284 -2.991 -13.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.839 -2.166 -15.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.843 -1.050 -14.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.509 -0.752 -14.988 1.00 0.00 H new ATOM 645 N ALA A 42 17.605 -1.649 -8.176 1.00 0.00 N ATOM 646 CA ALA A 42 18.940 -2.219 -8.092 1.00 0.00 C ATOM 647 C ALA A 42 19.009 -3.256 -6.974 1.00 0.00 C ATOM 648 O ALA A 42 19.689 -4.275 -7.099 1.00 0.00 O ATOM 649 CB ALA A 42 19.965 -1.109 -7.844 1.00 0.00 C ATOM 0 H ALA A 42 17.548 -0.661 -7.929 1.00 0.00 H new ATOM 0 HA ALA A 42 19.170 -2.713 -9.036 1.00 0.00 H new ATOM 0 HB1 ALA A 42 20.963 -1.543 -7.782 1.00 0.00 H new ATOM 0 HB2 ALA A 42 19.931 -0.392 -8.665 1.00 0.00 H new ATOM 0 HB3 ALA A 42 19.732 -0.601 -6.908 1.00 0.00 H new ATOM 655 N MET A 43 18.303 -2.983 -5.877 1.00 0.00 N ATOM 656 CA MET A 43 18.283 -3.882 -4.725 1.00 0.00 C ATOM 657 C MET A 43 17.083 -4.821 -4.795 1.00 0.00 C ATOM 658 O MET A 43 16.981 -5.772 -4.021 1.00 0.00 O ATOM 659 CB MET A 43 18.226 -3.051 -3.435 1.00 0.00 C ATOM 660 CG MET A 43 19.632 -2.558 -3.076 1.00 0.00 C ATOM 661 SD MET A 43 20.451 -1.899 -4.558 1.00 0.00 S ATOM 662 CE MET A 43 20.405 -0.146 -4.113 1.00 0.00 C ATOM 0 H MET A 43 17.736 -2.143 -5.763 1.00 0.00 H new ATOM 0 HA MET A 43 19.190 -4.487 -4.732 1.00 0.00 H new ATOM 0 HB2 MET A 43 17.555 -2.202 -3.567 1.00 0.00 H new ATOM 0 HB3 MET A 43 17.822 -3.653 -2.621 1.00 0.00 H new ATOM 0 HG2 MET A 43 19.572 -1.786 -2.309 1.00 0.00 H new ATOM 0 HG3 MET A 43 20.219 -3.376 -2.659 1.00 0.00 H new ATOM 0 HE1 MET A 43 20.562 0.460 -5.005 1.00 0.00 H new ATOM 0 HE2 MET A 43 19.435 0.094 -3.678 1.00 0.00 H new ATOM 0 HE3 MET A 43 21.190 0.066 -3.388 1.00 0.00 H new ATOM 672 N SER A 44 16.171 -4.542 -5.716 1.00 0.00 N ATOM 673 CA SER A 44 14.979 -5.366 -5.858 1.00 0.00 C ATOM 674 C SER A 44 15.371 -6.811 -6.137 1.00 0.00 C ATOM 675 O SER A 44 14.818 -7.740 -5.552 1.00 0.00 O ATOM 676 CB SER A 44 14.114 -4.844 -7.004 1.00 0.00 C ATOM 677 OG SER A 44 13.150 -5.829 -7.346 1.00 0.00 O ATOM 0 H SER A 44 16.232 -3.761 -6.369 1.00 0.00 H new ATOM 0 HA SER A 44 14.412 -5.320 -4.928 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.618 -3.919 -6.709 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.736 -4.611 -7.868 1.00 0.00 H new ATOM 0 HG SER A 44 12.591 -5.499 -8.080 1.00 0.00 H new ATOM 683 N ASP A 45 16.334 -6.988 -7.033 1.00 0.00 N ATOM 684 CA ASP A 45 16.808 -8.322 -7.388 1.00 0.00 C ATOM 685 C ASP A 45 17.882 -8.783 -6.409 1.00 0.00 C ATOM 686 O ASP A 45 18.226 -8.061 -5.470 1.00 0.00 O ATOM 687 CB ASP A 45 17.382 -8.312 -8.807 1.00 0.00 C ATOM 688 CG ASP A 45 17.609 -9.743 -9.284 1.00 0.00 C ATOM 689 OD1 ASP A 45 17.007 -10.639 -8.716 1.00 0.00 O ATOM 690 OD2 ASP A 45 18.382 -9.921 -10.212 1.00 0.00 O ATOM 0 H ASP A 45 16.802 -6.228 -7.527 1.00 0.00 H new ATOM 0 HA ASP A 45 15.966 -9.012 -7.342 1.00 0.00 H new ATOM 0 HB2 ASP A 45 16.698 -7.798 -9.482 1.00 0.00 H new ATOM 0 HB3 ASP A 45 18.322 -7.760 -8.825 1.00 0.00 H new ATOM 695 N ASP A 46 18.405 -9.985 -6.632 1.00 0.00 N ATOM 696 CA ASP A 46 19.442 -10.534 -5.763 1.00 0.00 C ATOM 697 C ASP A 46 18.960 -10.563 -4.320 1.00 0.00 C ATOM 698 O ASP A 46 19.725 -10.299 -3.393 1.00 0.00 O ATOM 699 CB ASP A 46 20.718 -9.692 -5.864 1.00 0.00 C ATOM 700 CG ASP A 46 21.379 -9.915 -7.219 1.00 0.00 C ATOM 701 OD1 ASP A 46 21.080 -10.919 -7.845 1.00 0.00 O ATOM 702 OD2 ASP A 46 22.170 -9.076 -7.615 1.00 0.00 O ATOM 0 H ASP A 46 18.130 -10.595 -7.402 1.00 0.00 H new ATOM 0 HA ASP A 46 19.660 -11.552 -6.086 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.479 -8.636 -5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 46 21.407 -9.963 -5.064 1.00 0.00 H new ATOM 707 N GLU A 47 17.687 -10.880 -4.135 1.00 0.00 N ATOM 708 CA GLU A 47 17.120 -10.927 -2.794 1.00 0.00 C ATOM 709 C GLU A 47 17.670 -12.131 -2.018 1.00 0.00 C ATOM 710 O GLU A 47 18.028 -13.148 -2.612 1.00 0.00 O ATOM 711 CB GLU A 47 15.583 -11.012 -2.875 1.00 0.00 C ATOM 712 CG GLU A 47 14.989 -9.606 -3.000 1.00 0.00 C ATOM 713 CD GLU A 47 13.525 -9.695 -3.418 1.00 0.00 C ATOM 714 OE1 GLU A 47 12.781 -10.396 -2.752 1.00 0.00 O ATOM 715 OE2 GLU A 47 13.171 -9.062 -4.398 1.00 0.00 O ATOM 0 H GLU A 47 17.034 -11.106 -4.885 1.00 0.00 H new ATOM 0 HA GLU A 47 17.401 -10.016 -2.267 1.00 0.00 H new ATOM 0 HB2 GLU A 47 15.288 -11.618 -3.732 1.00 0.00 H new ATOM 0 HB3 GLU A 47 15.190 -11.505 -1.986 1.00 0.00 H new ATOM 0 HG2 GLU A 47 15.073 -9.081 -2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.551 -9.028 -3.734 1.00 0.00 H new ATOM 722 N PRO A 48 17.733 -12.034 -0.711 1.00 0.00 N ATOM 723 CA PRO A 48 18.240 -13.140 0.157 1.00 0.00 C ATOM 724 C PRO A 48 17.299 -14.349 0.142 1.00 0.00 C ATOM 725 O PRO A 48 17.787 -15.453 -0.044 1.00 0.00 O ATOM 726 CB PRO A 48 18.317 -12.499 1.555 1.00 0.00 C ATOM 727 CG PRO A 48 17.325 -11.381 1.522 1.00 0.00 C ATOM 728 CD PRO A 48 17.334 -10.857 0.086 1.00 0.00 C ATOM 0 HA PRO A 48 19.200 -13.530 -0.180 1.00 0.00 H new ATOM 0 HB2 PRO A 48 18.073 -13.221 2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 48 19.321 -12.130 1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.332 -11.731 1.804 1.00 0.00 H new ATOM 0 HG3 PRO A 48 17.598 -10.595 2.226 1.00 0.00 H new ATOM 0 HD2 PRO A 48 16.353 -10.485 -0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 48 18.037 -10.033 -0.036 1.00 0.00 H new TER 736 PRO A 48