USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=11 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 -121:sc=-0.00095 (180deg=-0.0112) USER MOD Single : A 1 MET N :NH3+ 145:sc= -0.183 (180deg=-1.11) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.129 K(o=-0.13,f=-0.92) USER MOD Single : A 22 THR OG1 : rot -13:sc= -0.0864 USER MOD Single : A 23 LYS NZ :NH3+ -166:sc=-0.00585 (180deg=-0.213) USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= 0.0372 (180deg=-0.449) USER MOD Single : A 27 SER OG : rot 106:sc= 0.103 USER MOD Single : A 30 SER OG : rot 180:sc= -0.0179 USER MOD Single : A 35 SER OG : rot 105:sc= 1.92 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 150:sc= -0.532 (180deg=-2.14!) USER MOD Single : A 44 SER OG : rot 51:sc= 0.326 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.653 13.589 18.167 1.00 0.00 N ATOM 2 CA MET A 1 4.142 13.149 16.827 1.00 0.00 C ATOM 3 C MET A 1 5.639 12.866 16.905 1.00 0.00 C ATOM 4 O MET A 1 6.457 13.688 16.487 1.00 0.00 O ATOM 5 CB MET A 1 3.876 14.259 15.799 1.00 0.00 C ATOM 6 CG MET A 1 4.545 15.590 16.246 1.00 0.00 C ATOM 7 SD MET A 1 5.869 16.041 15.090 1.00 0.00 S ATOM 8 CE MET A 1 4.809 16.599 13.732 1.00 0.00 C ATOM 0 H1 MET A 1 2.905 14.301 18.047 1.00 0.00 H new ATOM 0 H2 MET A 1 3.272 12.771 18.684 1.00 0.00 H new ATOM 0 H3 MET A 1 4.441 14.002 18.706 1.00 0.00 H new ATOM 0 HA MET A 1 3.618 12.243 16.522 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.263 13.960 14.825 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.802 14.406 15.684 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.800 16.385 16.286 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.951 15.482 17.252 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.016 16.006 12.841 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.763 16.478 14.014 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.009 17.650 13.523 1.00 0.00 H new ATOM 20 N GLY A 2 5.996 11.700 17.449 1.00 0.00 N ATOM 21 CA GLY A 2 7.405 11.312 17.584 1.00 0.00 C ATOM 22 C GLY A 2 7.720 10.091 16.729 1.00 0.00 C ATOM 23 O GLY A 2 8.885 9.788 16.464 1.00 0.00 O ATOM 0 H GLY A 2 5.333 11.010 17.802 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.045 12.143 17.287 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.628 11.096 18.629 1.00 0.00 H new ATOM 27 N GLY A 3 6.672 9.391 16.303 1.00 0.00 N ATOM 28 CA GLY A 3 6.825 8.195 15.474 1.00 0.00 C ATOM 29 C GLY A 3 6.318 8.442 14.071 1.00 0.00 C ATOM 30 O GLY A 3 6.971 8.081 13.093 1.00 0.00 O ATOM 0 H GLY A 3 5.704 9.631 16.518 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.875 7.904 15.439 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.278 7.365 15.922 1.00 0.00 H new ATOM 34 N ILE A 4 5.158 9.073 13.983 1.00 0.00 N ATOM 35 CA ILE A 4 4.579 9.385 12.694 1.00 0.00 C ATOM 36 C ILE A 4 4.437 8.130 11.836 1.00 0.00 C ATOM 37 O ILE A 4 5.383 7.710 11.168 1.00 0.00 O ATOM 38 CB ILE A 4 5.475 10.413 11.999 1.00 0.00 C ATOM 39 CG1 ILE A 4 5.385 11.746 12.744 1.00 0.00 C ATOM 40 CG2 ILE A 4 5.019 10.619 10.560 1.00 0.00 C ATOM 41 CD1 ILE A 4 6.047 11.648 14.114 1.00 0.00 C ATOM 0 H ILE A 4 4.605 9.376 14.785 1.00 0.00 H new ATOM 0 HA ILE A 4 3.579 9.795 12.834 1.00 0.00 H new ATOM 0 HB ILE A 4 6.502 10.048 12.003 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.867 12.528 12.158 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.340 12.033 12.860 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.664 11.352 10.075 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.076 9.673 10.021 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.990 10.979 10.552 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.970 12.608 14.625 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.547 10.881 14.706 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.098 11.385 13.992 1.00 0.00 H new ATOM 53 N SER A 5 3.235 7.547 11.847 1.00 0.00 N ATOM 54 CA SER A 5 2.955 6.361 11.056 1.00 0.00 C ATOM 55 C SER A 5 2.393 6.770 9.709 1.00 0.00 C ATOM 56 O SER A 5 2.416 7.935 9.336 1.00 0.00 O ATOM 57 CB SER A 5 1.961 5.439 11.769 1.00 0.00 C ATOM 58 OG SER A 5 2.615 4.805 12.860 1.00 0.00 O ATOM 0 H SER A 5 2.445 7.882 12.397 1.00 0.00 H new ATOM 0 HA SER A 5 3.888 5.815 10.919 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.105 6.012 12.125 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.577 4.691 11.075 1.00 0.00 H new ATOM 0 HG SER A 5 1.984 4.215 13.322 1.00 0.00 H new ATOM 64 N ILE A 6 1.905 5.793 8.992 1.00 0.00 N ATOM 65 CA ILE A 6 1.357 6.004 7.673 1.00 0.00 C ATOM 66 C ILE A 6 0.169 6.945 7.732 1.00 0.00 C ATOM 67 O ILE A 6 0.063 7.897 6.960 1.00 0.00 O ATOM 68 CB ILE A 6 0.881 4.663 7.158 1.00 0.00 C ATOM 69 CG1 ILE A 6 1.987 3.621 7.332 1.00 0.00 C ATOM 70 CG2 ILE A 6 0.528 4.806 5.696 1.00 0.00 C ATOM 71 CD1 ILE A 6 3.302 4.126 6.724 1.00 0.00 C ATOM 0 H ILE A 6 1.875 4.823 9.305 1.00 0.00 H new ATOM 0 HA ILE A 6 2.117 6.440 7.025 1.00 0.00 H new ATOM 0 HB ILE A 6 0.005 4.337 7.718 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.128 3.406 8.391 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.693 2.687 6.853 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.183 3.847 5.310 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.262 5.548 5.583 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.408 5.126 5.139 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.078 3.372 6.857 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.161 4.318 5.660 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.603 5.048 7.222 1.00 0.00 H new ATOM 83 N TRP A 7 -0.707 6.677 8.674 1.00 0.00 N ATOM 84 CA TRP A 7 -1.874 7.493 8.873 1.00 0.00 C ATOM 85 C TRP A 7 -1.426 8.905 9.264 1.00 0.00 C ATOM 86 O TRP A 7 -2.010 9.894 8.827 1.00 0.00 O ATOM 87 CB TRP A 7 -2.761 6.836 9.944 1.00 0.00 C ATOM 88 CG TRP A 7 -3.609 7.868 10.580 1.00 0.00 C ATOM 89 CD1 TRP A 7 -3.388 8.362 11.803 1.00 0.00 C ATOM 90 CD2 TRP A 7 -4.767 8.561 10.044 1.00 0.00 C ATOM 91 NE1 TRP A 7 -4.339 9.329 12.072 1.00 0.00 N ATOM 92 CE2 TRP A 7 -5.218 9.485 11.012 1.00 0.00 C ATOM 93 CE3 TRP A 7 -5.462 8.478 8.825 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -6.322 10.304 10.779 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -6.572 9.300 8.587 1.00 0.00 C ATOM 96 CH2 TRP A 7 -7.001 10.209 9.561 1.00 0.00 C ATOM 0 H TRP A 7 -0.628 5.890 9.319 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.465 7.575 7.961 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -3.385 6.065 9.492 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.141 6.346 10.695 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.597 8.056 12.471 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.387 9.861 12.941 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.139 7.778 8.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.649 11.005 11.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.099 9.232 7.647 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.858 10.838 9.371 1.00 0.00 H new ATOM 107 N GLN A 8 -0.371 8.987 10.067 1.00 0.00 N ATOM 108 CA GLN A 8 0.155 10.274 10.476 1.00 0.00 C ATOM 109 C GLN A 8 0.686 10.998 9.263 1.00 0.00 C ATOM 110 O GLN A 8 0.473 12.191 9.095 1.00 0.00 O ATOM 111 CB GLN A 8 1.262 10.064 11.503 1.00 0.00 C ATOM 112 CG GLN A 8 0.673 9.338 12.711 1.00 0.00 C ATOM 113 CD GLN A 8 -0.309 10.255 13.426 1.00 0.00 C ATOM 114 OE1 GLN A 8 0.075 11.002 14.326 1.00 0.00 O ATOM 115 NE2 GLN A 8 -1.556 10.256 13.058 1.00 0.00 N ATOM 0 H GLN A 8 0.130 8.182 10.443 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.633 10.875 10.930 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.074 9.481 11.070 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.684 11.022 11.806 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.168 8.427 12.390 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.469 9.038 13.392 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.868 9.635 12.312 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.222 10.878 13.516 1.00 0.00 H new ATOM 124 N LEU A 9 1.336 10.253 8.400 1.00 0.00 N ATOM 125 CA LEU A 9 1.870 10.802 7.169 1.00 0.00 C ATOM 126 C LEU A 9 0.768 11.355 6.301 1.00 0.00 C ATOM 127 O LEU A 9 0.952 12.343 5.599 1.00 0.00 O ATOM 128 CB LEU A 9 2.646 9.768 6.378 1.00 0.00 C ATOM 129 CG LEU A 9 3.981 9.482 7.055 1.00 0.00 C ATOM 130 CD1 LEU A 9 4.640 8.334 6.308 1.00 0.00 C ATOM 131 CD2 LEU A 9 4.891 10.730 7.025 1.00 0.00 C ATOM 0 H LEU A 9 1.510 9.256 8.527 1.00 0.00 H new ATOM 0 HA LEU A 9 2.549 11.605 7.456 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.066 8.849 6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.814 10.127 5.363 1.00 0.00 H new ATOM 0 HG LEU A 9 3.821 9.219 8.101 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.601 8.104 6.769 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.997 7.455 6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.796 8.619 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.838 10.502 7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.077 11.020 5.991 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.401 11.550 7.549 1.00 0.00 H new ATOM 143 N LEU A 10 -0.350 10.674 6.299 1.00 0.00 N ATOM 144 CA LEU A 10 -1.447 11.072 5.442 1.00 0.00 C ATOM 145 C LEU A 10 -1.933 12.469 5.822 1.00 0.00 C ATOM 146 O LEU A 10 -2.156 13.305 4.950 1.00 0.00 O ATOM 147 CB LEU A 10 -2.599 10.047 5.598 1.00 0.00 C ATOM 148 CG LEU A 10 -2.477 8.915 4.563 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.204 7.653 5.073 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.116 9.373 3.243 1.00 0.00 C ATOM 0 H LEU A 10 -0.528 9.850 6.873 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.112 11.096 4.405 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.583 9.628 6.604 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.558 10.552 5.478 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.424 8.680 4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.113 6.857 4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.756 7.330 6.012 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.258 7.880 5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.034 8.576 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.168 9.607 3.410 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.600 10.261 2.878 1.00 0.00 H new ATOM 162 N ILE A 11 -2.051 12.740 7.100 1.00 0.00 N ATOM 163 CA ILE A 11 -2.456 14.068 7.533 1.00 0.00 C ATOM 164 C ILE A 11 -1.365 15.074 7.213 1.00 0.00 C ATOM 165 O ILE A 11 -1.640 16.152 6.695 1.00 0.00 O ATOM 166 CB ILE A 11 -2.726 14.063 9.034 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.786 12.979 9.380 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.220 15.450 9.471 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.424 12.278 10.688 1.00 0.00 C ATOM 0 H ILE A 11 -1.877 12.074 7.853 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.367 14.350 7.005 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.804 13.829 9.566 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.770 13.439 9.467 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.845 12.249 8.573 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.413 15.446 10.544 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.459 16.196 9.242 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.139 15.693 8.938 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.176 11.522 10.916 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.449 11.801 10.588 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.389 13.010 11.495 1.00 0.00 H new ATOM 181 N ILE A 12 -0.123 14.706 7.528 1.00 0.00 N ATOM 182 CA ILE A 12 1.016 15.569 7.279 1.00 0.00 C ATOM 183 C ILE A 12 1.229 15.779 5.770 1.00 0.00 C ATOM 184 O ILE A 12 1.475 16.894 5.312 1.00 0.00 O ATOM 185 CB ILE A 12 2.274 14.975 7.945 1.00 0.00 C ATOM 186 CG1 ILE A 12 2.333 15.341 9.448 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.534 15.509 7.258 1.00 0.00 C ATOM 188 CD1 ILE A 12 0.964 15.199 10.128 1.00 0.00 C ATOM 0 H ILE A 12 0.113 13.811 7.957 1.00 0.00 H new ATOM 0 HA ILE A 12 0.820 16.548 7.717 1.00 0.00 H new ATOM 0 HB ILE A 12 2.223 13.891 7.844 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.056 14.698 9.950 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.688 16.366 9.558 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.417 15.084 7.736 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.521 15.229 6.205 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.563 16.595 7.344 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.052 15.466 11.181 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.247 15.862 9.644 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.620 14.168 10.042 1.00 0.00 H new ATOM 200 N ALA A 13 1.146 14.698 5.014 1.00 0.00 N ATOM 201 CA ALA A 13 1.330 14.753 3.567 1.00 0.00 C ATOM 202 C ALA A 13 0.232 15.582 2.919 1.00 0.00 C ATOM 203 O ALA A 13 0.470 16.290 1.945 1.00 0.00 O ATOM 204 CB ALA A 13 1.357 13.335 2.990 1.00 0.00 C ATOM 0 H ALA A 13 0.951 13.765 5.377 1.00 0.00 H new ATOM 0 HA ALA A 13 2.284 15.234 3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.495 13.384 1.910 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.180 12.776 3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.415 12.833 3.213 1.00 0.00 H new ATOM 210 N VAL A 14 -0.975 15.486 3.439 1.00 0.00 N ATOM 211 CA VAL A 14 -2.075 16.235 2.860 1.00 0.00 C ATOM 212 C VAL A 14 -1.885 17.728 3.049 1.00 0.00 C ATOM 213 O VAL A 14 -2.053 18.475 2.113 1.00 0.00 O ATOM 214 CB VAL A 14 -3.394 15.790 3.505 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.524 16.759 3.123 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.746 14.364 3.037 1.00 0.00 C ATOM 0 H VAL A 14 -1.218 14.910 4.245 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.102 16.033 1.789 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.278 15.795 4.589 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.455 16.433 3.587 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.277 17.762 3.472 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.643 16.771 2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.683 14.051 3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.853 14.353 1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.951 13.678 3.330 1.00 0.00 H new ATOM 226 N ILE A 15 -1.517 18.158 4.234 1.00 0.00 N ATOM 227 CA ILE A 15 -1.316 19.579 4.484 1.00 0.00 C ATOM 228 C ILE A 15 -0.139 20.109 3.685 1.00 0.00 C ATOM 229 O ILE A 15 -0.199 21.202 3.126 1.00 0.00 O ATOM 230 CB ILE A 15 -1.147 19.840 5.975 1.00 0.00 C ATOM 231 CG1 ILE A 15 -0.022 18.972 6.525 1.00 0.00 C ATOM 232 CG2 ILE A 15 -2.455 19.506 6.694 1.00 0.00 C ATOM 233 CD1 ILE A 15 0.109 19.173 8.039 1.00 0.00 C ATOM 0 H ILE A 15 -1.350 17.554 5.039 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.203 20.118 4.151 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.898 20.889 6.137 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.222 17.923 6.306 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.917 19.227 6.034 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.341 19.691 7.762 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.256 20.132 6.301 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.702 18.457 6.532 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.916 18.548 8.421 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.330 20.219 8.249 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.826 18.895 8.525 1.00 0.00 H new ATOM 245 N VAL A 16 0.927 19.340 3.652 1.00 0.00 N ATOM 246 CA VAL A 16 2.127 19.737 2.944 1.00 0.00 C ATOM 247 C VAL A 16 1.831 19.857 1.483 1.00 0.00 C ATOM 248 O VAL A 16 2.359 20.740 0.809 1.00 0.00 O ATOM 249 CB VAL A 16 3.284 18.748 3.256 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.442 17.749 2.128 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.623 19.483 3.469 1.00 0.00 C ATOM 0 H VAL A 16 0.988 18.431 4.110 1.00 0.00 H new ATOM 0 HA VAL A 16 2.460 20.718 3.284 1.00 0.00 H new ATOM 0 HB VAL A 16 3.024 18.229 4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.256 17.063 2.361 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.516 17.186 2.008 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.667 18.278 1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.406 18.757 3.685 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.881 20.038 2.567 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.529 20.175 4.306 1.00 0.00 H new ATOM 261 N VAL A 17 1.026 18.976 0.965 1.00 0.00 N ATOM 262 CA VAL A 17 0.750 19.049 -0.429 1.00 0.00 C ATOM 263 C VAL A 17 -0.018 20.326 -0.789 1.00 0.00 C ATOM 264 O VAL A 17 0.302 20.988 -1.778 1.00 0.00 O ATOM 265 CB VAL A 17 -0.026 17.796 -0.861 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.417 17.924 -2.309 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.844 16.536 -0.708 1.00 0.00 C ATOM 0 H VAL A 17 0.564 18.222 1.473 1.00 0.00 H new ATOM 0 HA VAL A 17 1.696 19.089 -0.969 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.909 17.707 -0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.968 17.035 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.046 18.804 -2.439 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.480 18.025 -2.920 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.274 15.660 -1.020 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.734 16.630 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.141 16.423 0.335 1.00 0.00 H new ATOM 277 N LEU A 18 -1.026 20.678 -0.010 1.00 0.00 N ATOM 278 CA LEU A 18 -1.803 21.874 -0.321 1.00 0.00 C ATOM 279 C LEU A 18 -0.942 23.139 -0.288 1.00 0.00 C ATOM 280 O LEU A 18 -1.011 23.977 -1.187 1.00 0.00 O ATOM 281 CB LEU A 18 -2.920 22.026 0.705 1.00 0.00 C ATOM 282 CG LEU A 18 -3.701 20.723 0.849 1.00 0.00 C ATOM 283 CD1 LEU A 18 -4.921 20.953 1.722 1.00 0.00 C ATOM 284 CD2 LEU A 18 -4.124 20.196 -0.525 1.00 0.00 C ATOM 0 H LEU A 18 -1.324 20.170 0.823 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.204 21.755 -1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.499 22.312 1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.593 22.828 0.401 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.060 19.977 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.477 20.021 1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.604 21.295 2.707 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.559 21.708 1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.680 19.266 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.756 20.934 -1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.238 20.012 -1.133 1.00 0.00 H new ATOM 296 N LEU A 19 -0.141 23.271 0.753 1.00 0.00 N ATOM 297 CA LEU A 19 0.729 24.436 0.913 1.00 0.00 C ATOM 298 C LEU A 19 1.845 24.488 -0.121 1.00 0.00 C ATOM 299 O LEU A 19 2.217 25.569 -0.578 1.00 0.00 O ATOM 300 CB LEU A 19 1.301 24.488 2.316 1.00 0.00 C ATOM 301 CG LEU A 19 2.126 23.243 2.623 1.00 0.00 C ATOM 302 CD1 LEU A 19 3.580 23.358 2.059 1.00 0.00 C ATOM 303 CD2 LEU A 19 2.170 23.041 4.158 1.00 0.00 C ATOM 0 H LEU A 19 -0.070 22.587 1.506 1.00 0.00 H new ATOM 0 HA LEU A 19 0.106 25.315 0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.924 25.376 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.490 24.577 3.039 1.00 0.00 H new ATOM 0 HG LEU A 19 1.656 22.387 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.136 22.451 2.298 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.542 23.485 0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.077 24.218 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.757 22.153 4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.627 23.912 4.627 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.156 22.915 4.538 1.00 0.00 H new ATOM 315 N PHE A 20 2.417 23.339 -0.464 1.00 0.00 N ATOM 316 CA PHE A 20 3.524 23.339 -1.414 1.00 0.00 C ATOM 317 C PHE A 20 2.994 23.754 -2.773 1.00 0.00 C ATOM 318 O PHE A 20 3.646 24.494 -3.512 1.00 0.00 O ATOM 319 CB PHE A 20 4.192 21.942 -1.497 1.00 0.00 C ATOM 320 CG PHE A 20 5.445 21.891 -0.636 1.00 0.00 C ATOM 321 CD1 PHE A 20 6.496 22.773 -0.897 1.00 0.00 C ATOM 322 CD2 PHE A 20 5.560 20.964 0.402 1.00 0.00 C ATOM 323 CE1 PHE A 20 7.658 22.735 -0.126 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.730 20.926 1.177 1.00 0.00 C ATOM 325 CZ PHE A 20 7.778 21.813 0.911 1.00 0.00 C ATOM 0 H PHE A 20 2.144 22.422 -0.111 1.00 0.00 H new ATOM 0 HA PHE A 20 4.285 24.044 -1.079 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.488 21.177 -1.169 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.447 21.717 -2.532 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.409 23.489 -1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.751 20.278 0.608 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.466 23.421 -0.333 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.821 20.210 1.980 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.678 21.783 1.508 1.00 0.00 H new ATOM 335 N GLY A 21 1.795 23.303 -3.085 1.00 0.00 N ATOM 336 CA GLY A 21 1.158 23.657 -4.353 1.00 0.00 C ATOM 337 C GLY A 21 1.253 22.510 -5.313 1.00 0.00 C ATOM 338 O GLY A 21 0.858 22.617 -6.468 1.00 0.00 O ATOM 0 H GLY A 21 1.239 22.693 -2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.112 23.915 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.639 24.538 -4.778 1.00 0.00 H new ATOM 342 N THR A 22 1.755 21.405 -4.809 1.00 0.00 N ATOM 343 CA THR A 22 1.870 20.204 -5.618 1.00 0.00 C ATOM 344 C THR A 22 2.703 20.427 -6.860 1.00 0.00 C ATOM 345 O THR A 22 2.616 19.663 -7.821 1.00 0.00 O ATOM 346 CB THR A 22 0.479 19.738 -6.005 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.057 20.589 -7.004 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.421 19.769 -4.763 1.00 0.00 C ATOM 0 H THR A 22 2.089 21.309 -3.850 1.00 0.00 H new ATOM 0 HA THR A 22 2.378 19.443 -5.025 1.00 0.00 H new ATOM 0 HB THR A 22 0.531 18.723 -6.399 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.494 21.396 -7.077 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.423 19.436 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.011 19.108 -4.000 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.469 20.786 -4.374 1.00 0.00 H new ATOM 356 N LYS A 23 3.505 21.481 -6.848 1.00 0.00 N ATOM 357 CA LYS A 23 4.340 21.797 -7.996 1.00 0.00 C ATOM 358 C LYS A 23 5.731 21.183 -7.863 1.00 0.00 C ATOM 359 O LYS A 23 6.445 21.021 -8.853 1.00 0.00 O ATOM 360 CB LYS A 23 4.439 23.326 -8.142 1.00 0.00 C ATOM 361 CG LYS A 23 3.106 23.876 -8.637 1.00 0.00 C ATOM 362 CD LYS A 23 3.159 25.403 -8.637 1.00 0.00 C ATOM 363 CE LYS A 23 1.797 25.968 -9.050 1.00 0.00 C ATOM 364 NZ LYS A 23 1.540 25.655 -10.484 1.00 0.00 N ATOM 0 H LYS A 23 3.595 22.127 -6.063 1.00 0.00 H new ATOM 0 HA LYS A 23 3.882 21.370 -8.888 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.698 23.778 -7.184 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.234 23.585 -8.842 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.898 23.508 -9.642 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.296 23.529 -7.996 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.429 25.767 -7.646 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.931 25.749 -9.325 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.011 25.541 -8.428 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.777 27.047 -8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.744 26.230 -10.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.390 25.870 -11.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.307 24.646 -10.583 1.00 0.00 H new ATOM 378 N LYS A 24 6.106 20.844 -6.635 1.00 0.00 N ATOM 379 CA LYS A 24 7.408 20.253 -6.362 1.00 0.00 C ATOM 380 C LYS A 24 7.341 18.744 -6.456 1.00 0.00 C ATOM 381 O LYS A 24 8.018 18.135 -7.254 1.00 0.00 O ATOM 382 CB LYS A 24 7.827 20.664 -4.948 1.00 0.00 C ATOM 383 CG LYS A 24 8.655 21.941 -4.992 1.00 0.00 C ATOM 384 CD LYS A 24 7.899 23.078 -5.701 1.00 0.00 C ATOM 385 CE LYS A 24 6.628 23.424 -4.920 1.00 0.00 C ATOM 386 NZ LYS A 24 6.167 24.794 -5.283 1.00 0.00 N ATOM 0 H LYS A 24 5.522 20.970 -5.809 1.00 0.00 H new ATOM 0 HA LYS A 24 8.133 20.605 -7.096 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.943 20.817 -4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.405 19.864 -4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.907 22.248 -3.977 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.595 21.749 -5.510 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.538 23.957 -5.781 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.642 22.778 -6.717 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.846 22.697 -5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.822 23.368 -3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.172 24.911 -5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.751 25.499 -4.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.256 24.929 -6.310 1.00 0.00 H new ATOM 400 N LEU A 25 6.513 18.158 -5.621 1.00 0.00 N ATOM 401 CA LEU A 25 6.348 16.718 -5.586 1.00 0.00 C ATOM 402 C LEU A 25 6.297 16.173 -6.973 1.00 0.00 C ATOM 403 O LEU A 25 6.814 15.107 -7.280 1.00 0.00 O ATOM 404 CB LEU A 25 5.028 16.364 -4.938 1.00 0.00 C ATOM 405 CG LEU A 25 4.897 17.123 -3.596 1.00 0.00 C ATOM 406 CD1 LEU A 25 4.412 18.578 -3.778 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.937 16.384 -2.677 1.00 0.00 C ATOM 0 H LEU A 25 5.936 18.662 -4.948 1.00 0.00 H new ATOM 0 HA LEU A 25 7.187 16.301 -5.029 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.203 16.627 -5.600 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.970 15.289 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 25 5.893 17.163 -3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.339 19.062 -2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.121 19.123 -4.401 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.433 18.578 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.849 16.923 -1.734 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.957 16.319 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.316 15.380 -2.487 1.00 0.00 H new ATOM 419 N GLY A 26 5.626 16.924 -7.795 1.00 0.00 N ATOM 420 CA GLY A 26 5.439 16.541 -9.156 1.00 0.00 C ATOM 421 C GLY A 26 6.723 16.739 -9.963 1.00 0.00 C ATOM 422 O GLY A 26 6.947 16.084 -10.981 1.00 0.00 O ATOM 0 H GLY A 26 5.197 17.813 -7.540 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.132 15.496 -9.205 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.634 17.130 -9.596 1.00 0.00 H new ATOM 426 N SER A 27 7.554 17.664 -9.497 1.00 0.00 N ATOM 427 CA SER A 27 8.816 17.986 -10.160 1.00 0.00 C ATOM 428 C SER A 27 10.008 17.301 -9.505 1.00 0.00 C ATOM 429 O SER A 27 10.969 16.939 -10.182 1.00 0.00 O ATOM 430 CB SER A 27 9.031 19.504 -10.149 1.00 0.00 C ATOM 431 OG SER A 27 8.243 20.097 -11.172 1.00 0.00 O ATOM 0 H SER A 27 7.375 18.210 -8.654 1.00 0.00 H new ATOM 0 HA SER A 27 8.748 17.618 -11.184 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.756 19.915 -9.178 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.085 19.735 -10.306 1.00 0.00 H new ATOM 0 HG SER A 27 7.470 20.547 -10.771 1.00 0.00 H new ATOM 437 N ILE A 28 9.957 17.139 -8.190 1.00 0.00 N ATOM 438 CA ILE A 28 11.043 16.518 -7.463 1.00 0.00 C ATOM 439 C ILE A 28 10.761 15.035 -7.298 1.00 0.00 C ATOM 440 O ILE A 28 11.660 14.202 -7.352 1.00 0.00 O ATOM 441 CB ILE A 28 11.189 17.220 -6.100 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.069 16.801 -5.133 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.116 18.733 -6.312 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.276 17.473 -3.774 1.00 0.00 C ATOM 0 H ILE A 28 9.171 17.431 -7.609 1.00 0.00 H new ATOM 0 HA ILE A 28 11.980 16.620 -8.010 1.00 0.00 H new ATOM 0 HB ILE A 28 12.147 16.933 -5.666 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.099 17.081 -5.543 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.064 15.717 -5.016 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.218 19.240 -5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.921 19.047 -6.976 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.156 18.992 -6.759 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.479 17.172 -3.094 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.239 17.171 -3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 28 10.258 18.556 -3.897 1.00 0.00 H new ATOM 456 N GLY A 29 9.489 14.722 -7.108 1.00 0.00 N ATOM 457 CA GLY A 29 9.068 13.339 -6.938 1.00 0.00 C ATOM 458 C GLY A 29 9.332 12.537 -8.205 1.00 0.00 C ATOM 459 O GLY A 29 9.517 11.326 -8.154 1.00 0.00 O ATOM 0 H GLY A 29 8.732 15.404 -7.068 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.602 12.891 -6.100 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.006 13.304 -6.694 1.00 0.00 H new ATOM 463 N SER A 30 9.329 13.216 -9.345 1.00 0.00 N ATOM 464 CA SER A 30 9.553 12.536 -10.618 1.00 0.00 C ATOM 465 C SER A 30 10.953 11.948 -10.707 1.00 0.00 C ATOM 466 O SER A 30 11.134 10.833 -11.195 1.00 0.00 O ATOM 467 CB SER A 30 9.346 13.507 -11.781 1.00 0.00 C ATOM 468 OG SER A 30 10.248 14.597 -11.644 1.00 0.00 O ATOM 0 H SER A 30 9.177 14.222 -9.417 1.00 0.00 H new ATOM 0 HA SER A 30 8.832 11.721 -10.678 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.513 12.998 -12.730 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.318 13.869 -11.790 1.00 0.00 H new ATOM 0 HG SER A 30 10.121 15.222 -12.388 1.00 0.00 H new ATOM 474 N ASP A 31 11.939 12.692 -10.239 1.00 0.00 N ATOM 475 CA ASP A 31 13.306 12.217 -10.273 1.00 0.00 C ATOM 476 C ASP A 31 13.524 11.239 -9.139 1.00 0.00 C ATOM 477 O ASP A 31 14.178 10.211 -9.297 1.00 0.00 O ATOM 478 CB ASP A 31 14.259 13.399 -10.144 1.00 0.00 C ATOM 479 CG ASP A 31 15.698 12.944 -10.362 1.00 0.00 C ATOM 480 OD1 ASP A 31 15.915 11.747 -10.434 1.00 0.00 O ATOM 481 OD2 ASP A 31 16.561 13.802 -10.452 1.00 0.00 O ATOM 0 H ASP A 31 11.818 13.620 -9.834 1.00 0.00 H new ATOM 0 HA ASP A 31 13.499 11.712 -11.219 1.00 0.00 H new ATOM 0 HB2 ASP A 31 13.999 14.166 -10.873 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.158 13.850 -9.157 1.00 0.00 H new ATOM 486 N LEU A 32 12.961 11.582 -7.992 1.00 0.00 N ATOM 487 CA LEU A 32 13.079 10.746 -6.813 1.00 0.00 C ATOM 488 C LEU A 32 12.312 9.447 -6.972 1.00 0.00 C ATOM 489 O LEU A 32 12.815 8.377 -6.654 1.00 0.00 O ATOM 490 CB LEU A 32 12.562 11.515 -5.592 1.00 0.00 C ATOM 491 CG LEU A 32 13.691 12.320 -4.954 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.447 13.138 -6.012 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.103 13.251 -3.889 1.00 0.00 C ATOM 0 H LEU A 32 12.418 12.434 -7.854 1.00 0.00 H new ATOM 0 HA LEU A 32 14.130 10.494 -6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.754 12.183 -5.890 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.147 10.818 -4.864 1.00 0.00 H new ATOM 0 HG LEU A 32 14.400 11.632 -4.492 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.246 13.703 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 32 14.874 12.465 -6.756 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.758 13.827 -6.500 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.904 13.829 -3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.387 13.929 -4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.599 12.658 -3.126 1.00 0.00 H new ATOM 505 N GLY A 33 11.096 9.537 -7.453 1.00 0.00 N ATOM 506 CA GLY A 33 10.309 8.339 -7.620 1.00 0.00 C ATOM 507 C GLY A 33 10.973 7.436 -8.635 1.00 0.00 C ATOM 508 O GLY A 33 11.090 6.229 -8.435 1.00 0.00 O ATOM 0 H GLY A 33 10.638 10.405 -7.730 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.210 7.821 -6.666 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.302 8.596 -7.950 1.00 0.00 H new ATOM 512 N ALA A 34 11.423 8.040 -9.722 1.00 0.00 N ATOM 513 CA ALA A 34 12.096 7.296 -10.768 1.00 0.00 C ATOM 514 C ALA A 34 13.464 6.809 -10.310 1.00 0.00 C ATOM 515 O ALA A 34 13.872 5.695 -10.631 1.00 0.00 O ATOM 516 CB ALA A 34 12.256 8.160 -12.011 1.00 0.00 C ATOM 0 H ALA A 34 11.334 9.040 -9.901 1.00 0.00 H new ATOM 0 HA ALA A 34 11.481 6.428 -11.003 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.763 7.589 -12.789 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.274 8.468 -12.369 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.846 9.043 -11.767 1.00 0.00 H new ATOM 522 N SER A 35 14.182 7.653 -9.580 1.00 0.00 N ATOM 523 CA SER A 35 15.516 7.285 -9.120 1.00 0.00 C ATOM 524 C SER A 35 15.463 6.097 -8.172 1.00 0.00 C ATOM 525 O SER A 35 16.303 5.201 -8.234 1.00 0.00 O ATOM 526 CB SER A 35 16.178 8.481 -8.434 1.00 0.00 C ATOM 527 OG SER A 35 16.511 9.456 -9.416 1.00 0.00 O ATOM 0 H SER A 35 13.871 8.582 -9.297 1.00 0.00 H new ATOM 0 HA SER A 35 16.109 6.995 -9.987 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.504 8.909 -7.692 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.074 8.161 -7.903 1.00 0.00 H new ATOM 0 HG SER A 35 15.878 10.202 -9.364 1.00 0.00 H new ATOM 533 N ILE A 36 14.474 6.105 -7.300 1.00 0.00 N ATOM 534 CA ILE A 36 14.296 5.037 -6.329 1.00 0.00 C ATOM 535 C ILE A 36 13.863 3.759 -7.002 1.00 0.00 C ATOM 536 O ILE A 36 14.323 2.678 -6.652 1.00 0.00 O ATOM 537 CB ILE A 36 13.272 5.496 -5.276 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.001 6.196 -4.124 1.00 0.00 C ATOM 539 CG2 ILE A 36 12.473 4.313 -4.709 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.000 7.234 -4.647 1.00 0.00 C ATOM 0 H ILE A 36 13.774 6.845 -7.242 1.00 0.00 H new ATOM 0 HA ILE A 36 15.246 4.825 -5.838 1.00 0.00 H new ATOM 0 HB ILE A 36 12.578 6.180 -5.764 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.275 6.683 -3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.525 5.456 -3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.760 4.677 -3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 36 11.936 3.816 -5.517 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.155 3.605 -4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.501 7.713 -3.806 1.00 0.00 H new ATOM 0 HD12 ILE A 36 15.740 6.741 -5.277 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.470 7.987 -5.231 1.00 0.00 H new ATOM 552 N LYS A 37 12.978 3.878 -7.960 1.00 0.00 N ATOM 553 CA LYS A 37 12.518 2.698 -8.641 1.00 0.00 C ATOM 554 C LYS A 37 13.737 2.039 -9.290 1.00 0.00 C ATOM 555 O LYS A 37 13.923 0.827 -9.207 1.00 0.00 O ATOM 556 CB LYS A 37 11.411 3.083 -9.671 1.00 0.00 C ATOM 557 CG LYS A 37 11.950 3.033 -11.106 1.00 0.00 C ATOM 558 CD LYS A 37 10.885 3.472 -12.109 1.00 0.00 C ATOM 559 CE LYS A 37 11.494 3.385 -13.516 1.00 0.00 C ATOM 560 NZ LYS A 37 10.499 3.805 -14.543 1.00 0.00 N ATOM 0 H LYS A 37 12.571 4.757 -8.279 1.00 0.00 H new ATOM 0 HA LYS A 37 12.061 1.984 -7.956 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.566 2.402 -9.573 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.040 4.085 -9.453 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.824 3.679 -11.192 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.278 2.020 -11.339 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.005 2.833 -12.034 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.559 4.490 -11.897 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.378 4.021 -13.576 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.821 2.364 -13.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.927 3.740 -15.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.668 3.182 -14.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.207 4.787 -14.362 1.00 0.00 H new ATOM 574 N GLY A 38 14.578 2.863 -9.901 1.00 0.00 N ATOM 575 CA GLY A 38 15.788 2.375 -10.535 1.00 0.00 C ATOM 576 C GLY A 38 16.757 1.832 -9.494 1.00 0.00 C ATOM 577 O GLY A 38 17.449 0.844 -9.734 1.00 0.00 O ATOM 0 H GLY A 38 14.442 3.872 -9.969 1.00 0.00 H new ATOM 0 HA2 GLY A 38 15.539 1.592 -11.251 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.262 3.181 -11.095 1.00 0.00 H new ATOM 581 N PHE A 39 16.805 2.488 -8.335 1.00 0.00 N ATOM 582 CA PHE A 39 17.701 2.060 -7.276 1.00 0.00 C ATOM 583 C PHE A 39 17.211 0.774 -6.656 1.00 0.00 C ATOM 584 O PHE A 39 17.960 -0.195 -6.533 1.00 0.00 O ATOM 585 CB PHE A 39 17.814 3.150 -6.218 1.00 0.00 C ATOM 586 CG PHE A 39 18.926 2.813 -5.248 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.252 2.729 -5.697 1.00 0.00 C ATOM 588 CD2 PHE A 39 18.633 2.594 -3.896 1.00 0.00 C ATOM 589 CE1 PHE A 39 21.278 2.424 -4.795 1.00 0.00 C ATOM 590 CE2 PHE A 39 19.658 2.291 -2.997 1.00 0.00 C ATOM 591 CZ PHE A 39 20.981 2.206 -3.447 1.00 0.00 C ATOM 0 H PHE A 39 16.239 3.307 -8.113 1.00 0.00 H new ATOM 0 HA PHE A 39 18.687 1.880 -7.703 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.013 4.111 -6.693 1.00 0.00 H new ATOM 0 HB3 PHE A 39 16.870 3.248 -5.682 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.481 2.900 -6.738 1.00 0.00 H new ATOM 0 HD2 PHE A 39 17.613 2.660 -3.548 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.299 2.357 -5.141 1.00 0.00 H new ATOM 0 HE2 PHE A 39 19.430 2.122 -1.955 1.00 0.00 H new ATOM 0 HZ PHE A 39 21.773 1.972 -2.751 1.00 0.00 H new ATOM 601 N LYS A 40 15.948 0.757 -6.279 1.00 0.00 N ATOM 602 CA LYS A 40 15.379 -0.436 -5.690 1.00 0.00 C ATOM 603 C LYS A 40 15.380 -1.567 -6.691 1.00 0.00 C ATOM 604 O LYS A 40 15.633 -2.711 -6.337 1.00 0.00 O ATOM 605 CB LYS A 40 13.958 -0.169 -5.216 1.00 0.00 C ATOM 606 CG LYS A 40 13.979 0.872 -4.103 1.00 0.00 C ATOM 607 CD LYS A 40 14.611 0.293 -2.828 1.00 0.00 C ATOM 608 CE LYS A 40 14.195 1.135 -1.622 1.00 0.00 C ATOM 609 NZ LYS A 40 14.788 0.555 -0.382 1.00 0.00 N ATOM 0 H LYS A 40 15.305 1.544 -6.368 1.00 0.00 H new ATOM 0 HA LYS A 40 15.989 -0.720 -4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.347 0.184 -6.047 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.504 -1.092 -4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.541 1.747 -4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.963 1.206 -3.892 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.294 -0.741 -2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 40 15.697 0.283 -2.920 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.530 2.164 -1.751 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.108 1.161 -1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.505 1.128 0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.448 -0.420 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.825 0.552 -0.461 1.00 0.00 H new ATOM 623 N LYS A 41 15.092 -1.257 -7.941 1.00 0.00 N ATOM 624 CA LYS A 41 15.070 -2.300 -8.945 1.00 0.00 C ATOM 625 C LYS A 41 16.444 -2.933 -9.075 1.00 0.00 C ATOM 626 O LYS A 41 16.569 -4.138 -9.287 1.00 0.00 O ATOM 627 CB LYS A 41 14.624 -1.757 -10.312 1.00 0.00 C ATOM 628 CG LYS A 41 13.097 -1.658 -10.368 1.00 0.00 C ATOM 629 CD LYS A 41 12.672 -0.895 -11.630 1.00 0.00 C ATOM 630 CE LYS A 41 12.807 -1.788 -12.868 1.00 0.00 C ATOM 631 NZ LYS A 41 12.157 -1.119 -14.027 1.00 0.00 N ATOM 0 H LYS A 41 14.876 -0.319 -8.278 1.00 0.00 H new ATOM 0 HA LYS A 41 14.349 -3.051 -8.623 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.066 -0.776 -10.484 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.983 -2.412 -11.106 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.658 -2.656 -10.370 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.724 -1.148 -9.480 1.00 0.00 H new ATOM 0 HD2 LYS A 41 11.640 -0.558 -11.528 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.288 -0.004 -11.748 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.859 -1.975 -13.084 1.00 0.00 H new ATOM 0 HE3 LYS A 41 12.343 -2.757 -12.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.246 -1.721 -14.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.150 -0.963 -13.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.620 -0.205 -14.204 1.00 0.00 H new ATOM 645 N ALA A 42 17.471 -2.112 -8.958 1.00 0.00 N ATOM 646 CA ALA A 42 18.829 -2.604 -9.079 1.00 0.00 C ATOM 647 C ALA A 42 19.165 -3.537 -7.920 1.00 0.00 C ATOM 648 O ALA A 42 19.884 -4.522 -8.092 1.00 0.00 O ATOM 649 CB ALA A 42 19.805 -1.423 -9.122 1.00 0.00 C ATOM 0 H ALA A 42 17.392 -1.111 -8.781 1.00 0.00 H new ATOM 0 HA ALA A 42 18.920 -3.170 -10.006 1.00 0.00 H new ATOM 0 HB1 ALA A 42 20.825 -1.797 -9.213 1.00 0.00 H new ATOM 0 HB2 ALA A 42 19.573 -0.790 -9.979 1.00 0.00 H new ATOM 0 HB3 ALA A 42 19.712 -0.841 -8.205 1.00 0.00 H new ATOM 655 N MET A 43 18.639 -3.222 -6.744 1.00 0.00 N ATOM 656 CA MET A 43 18.880 -4.029 -5.553 1.00 0.00 C ATOM 657 C MET A 43 17.691 -4.937 -5.268 1.00 0.00 C ATOM 658 O MET A 43 17.778 -6.154 -5.424 1.00 0.00 O ATOM 659 CB MET A 43 19.089 -3.094 -4.365 1.00 0.00 C ATOM 660 CG MET A 43 20.277 -2.140 -4.635 1.00 0.00 C ATOM 661 SD MET A 43 19.895 -0.479 -4.020 1.00 0.00 S ATOM 662 CE MET A 43 19.261 -0.951 -2.394 1.00 0.00 C ATOM 0 H MET A 43 18.041 -2.411 -6.588 1.00 0.00 H new ATOM 0 HA MET A 43 19.761 -4.650 -5.715 1.00 0.00 H new ATOM 0 HB2 MET A 43 18.183 -2.516 -4.185 1.00 0.00 H new ATOM 0 HB3 MET A 43 19.279 -3.677 -3.464 1.00 0.00 H new ATOM 0 HG2 MET A 43 21.175 -2.519 -4.148 1.00 0.00 H new ATOM 0 HG3 MET A 43 20.486 -2.101 -5.704 1.00 0.00 H new ATOM 0 HE1 MET A 43 19.462 -0.153 -1.679 1.00 0.00 H new ATOM 0 HE2 MET A 43 18.186 -1.119 -2.457 1.00 0.00 H new ATOM 0 HE3 MET A 43 19.753 -1.866 -2.063 1.00 0.00 H new ATOM 672 N SER A 44 16.583 -4.314 -4.852 1.00 0.00 N ATOM 673 CA SER A 44 15.338 -5.031 -4.533 1.00 0.00 C ATOM 674 C SER A 44 15.628 -6.459 -4.059 1.00 0.00 C ATOM 675 O SER A 44 15.786 -6.710 -2.865 1.00 0.00 O ATOM 676 CB SER A 44 14.420 -5.041 -5.765 1.00 0.00 C ATOM 677 OG SER A 44 13.515 -3.950 -5.677 1.00 0.00 O ATOM 0 H SER A 44 16.521 -3.304 -4.727 1.00 0.00 H new ATOM 0 HA SER A 44 14.835 -4.512 -3.717 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.013 -4.966 -6.677 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.872 -5.982 -5.818 1.00 0.00 H new ATOM 0 HG SER A 44 14.014 -3.124 -5.506 1.00 0.00 H new ATOM 683 N ASP A 45 15.713 -7.385 -5.013 1.00 0.00 N ATOM 684 CA ASP A 45 16.007 -8.787 -4.707 1.00 0.00 C ATOM 685 C ASP A 45 17.069 -9.307 -5.668 1.00 0.00 C ATOM 686 O ASP A 45 17.602 -8.549 -6.480 1.00 0.00 O ATOM 687 CB ASP A 45 14.742 -9.644 -4.829 1.00 0.00 C ATOM 688 CG ASP A 45 13.789 -9.336 -3.679 1.00 0.00 C ATOM 689 OD1 ASP A 45 14.188 -8.612 -2.783 1.00 0.00 O ATOM 690 OD2 ASP A 45 12.673 -9.829 -3.712 1.00 0.00 O ATOM 0 H ASP A 45 15.583 -7.191 -6.006 1.00 0.00 H new ATOM 0 HA ASP A 45 16.374 -8.850 -3.682 1.00 0.00 H new ATOM 0 HB2 ASP A 45 14.250 -9.447 -5.782 1.00 0.00 H new ATOM 0 HB3 ASP A 45 15.007 -10.701 -4.819 1.00 0.00 H new ATOM 695 N ASP A 46 17.379 -10.591 -5.571 1.00 0.00 N ATOM 696 CA ASP A 46 18.385 -11.190 -6.439 1.00 0.00 C ATOM 697 C ASP A 46 19.737 -10.515 -6.240 1.00 0.00 C ATOM 698 O ASP A 46 20.470 -10.301 -7.203 1.00 0.00 O ATOM 699 CB ASP A 46 17.966 -11.053 -7.906 1.00 0.00 C ATOM 700 CG ASP A 46 18.822 -11.962 -8.783 1.00 0.00 C ATOM 701 OD1 ASP A 46 19.411 -12.889 -8.249 1.00 0.00 O ATOM 702 OD2 ASP A 46 18.877 -11.719 -9.978 1.00 0.00 O ATOM 0 H ASP A 46 16.953 -11.236 -4.905 1.00 0.00 H new ATOM 0 HA ASP A 46 18.471 -12.245 -6.180 1.00 0.00 H new ATOM 0 HB2 ASP A 46 16.913 -11.313 -8.017 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.074 -10.017 -8.228 1.00 0.00 H new ATOM 707 N GLU A 47 20.057 -10.190 -4.982 1.00 0.00 N ATOM 708 CA GLU A 47 21.329 -9.537 -4.642 1.00 0.00 C ATOM 709 C GLU A 47 22.452 -9.992 -5.588 1.00 0.00 C ATOM 710 O GLU A 47 23.048 -11.046 -5.378 1.00 0.00 O ATOM 711 CB GLU A 47 21.703 -9.884 -3.191 1.00 0.00 C ATOM 712 CG GLU A 47 20.830 -9.067 -2.231 1.00 0.00 C ATOM 713 CD GLU A 47 21.211 -9.359 -0.781 1.00 0.00 C ATOM 714 OE1 GLU A 47 22.392 -9.506 -0.517 1.00 0.00 O ATOM 715 OE2 GLU A 47 20.314 -9.426 0.043 1.00 0.00 O ATOM 0 H GLU A 47 19.452 -10.369 -4.180 1.00 0.00 H new ATOM 0 HA GLU A 47 21.208 -8.459 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 47 21.561 -10.950 -3.012 1.00 0.00 H new ATOM 0 HB3 GLU A 47 22.757 -9.669 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 47 20.949 -8.003 -2.437 1.00 0.00 H new ATOM 0 HG3 GLU A 47 19.779 -9.307 -2.392 1.00 0.00 H new ATOM 722 N PRO A 48 22.742 -9.236 -6.628 1.00 0.00 N ATOM 723 CA PRO A 48 23.803 -9.611 -7.614 1.00 0.00 C ATOM 724 C PRO A 48 25.110 -10.016 -6.934 1.00 0.00 C ATOM 725 O PRO A 48 25.579 -9.260 -6.098 1.00 0.00 O ATOM 726 CB PRO A 48 23.979 -8.344 -8.464 1.00 0.00 C ATOM 727 CG PRO A 48 22.663 -7.639 -8.377 1.00 0.00 C ATOM 728 CD PRO A 48 22.107 -7.950 -6.984 1.00 0.00 C ATOM 0 HA PRO A 48 23.523 -10.482 -8.206 1.00 0.00 H new ATOM 0 HB2 PRO A 48 24.788 -7.721 -8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 48 24.228 -8.591 -9.496 1.00 0.00 H new ATOM 0 HG2 PRO A 48 22.786 -6.565 -8.517 1.00 0.00 H new ATOM 0 HG3 PRO A 48 21.983 -7.986 -9.155 1.00 0.00 H new ATOM 0 HD2 PRO A 48 22.360 -7.168 -6.269 1.00 0.00 H new ATOM 0 HD3 PRO A 48 21.020 -8.031 -6.996 1.00 0.00 H new TER 736 PRO A 48