USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 355 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+ -124:sc= 0.077 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 26:sc= 0.132 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -53:sc= 0.436 USER MOD Single : A 21 ASN : amide:sc= -0.645 K(o=-0.65,f=-4.5!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -146:sc= -0.0954 (180deg=-0.3) USER MOD Single : A 35 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0207) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc=-0.00877 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -53:sc= 0.354 USER MOD Single : A 47 GLN : amide:sc= -0.569 K(o=-0.57,f=-1.9) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.080 -7.692 8.698 1.00 0.00 N ATOM 2 CA GLY A 1 -16.443 -8.958 9.006 1.00 0.00 C ATOM 3 C GLY A 1 -15.212 -9.209 8.158 1.00 0.00 C ATOM 4 O GLY A 1 -14.805 -8.352 7.373 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.154 -7.121 9.564 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.512 -7.180 7.993 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.031 -7.866 8.316 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.164 -8.974 10.060 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.157 -9.767 8.853 1.00 0.00 H new ATOM 8 N SER A 2 -14.616 -10.387 8.316 1.00 0.00 N ATOM 9 CA SER A 2 -13.420 -10.746 7.562 1.00 0.00 C ATOM 10 C SER A 2 -13.330 -12.257 7.374 1.00 0.00 C ATOM 11 O SER A 2 -13.954 -13.023 8.108 1.00 0.00 O ATOM 12 CB SER A 2 -12.168 -10.234 8.277 1.00 0.00 C ATOM 13 OG SER A 2 -11.883 -11.012 9.426 1.00 0.00 O ATOM 0 H SER A 2 -14.942 -11.109 8.959 1.00 0.00 H new ATOM 0 HA SER A 2 -13.485 -10.278 6.580 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.318 -10.263 7.595 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.310 -9.192 8.565 1.00 0.00 H new ATOM 0 HG SER A 2 -11.078 -10.666 9.864 1.00 0.00 H new ATOM 19 N SER A 3 -12.549 -12.678 6.384 1.00 0.00 N ATOM 20 CA SER A 3 -12.379 -14.097 6.095 1.00 0.00 C ATOM 21 C SER A 3 -12.132 -14.887 7.377 1.00 0.00 C ATOM 22 O SER A 3 -12.906 -15.775 7.732 1.00 0.00 O ATOM 23 CB SER A 3 -11.218 -14.306 5.122 1.00 0.00 C ATOM 24 OG SER A 3 -11.565 -13.883 3.815 1.00 0.00 O ATOM 0 H SER A 3 -12.024 -12.056 5.769 1.00 0.00 H new ATOM 0 HA SER A 3 -13.298 -14.461 5.636 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.346 -13.751 5.467 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.939 -15.360 5.105 1.00 0.00 H new ATOM 0 HG SER A 3 -10.805 -14.026 3.213 1.00 0.00 H new ATOM 30 N GLY A 4 -11.045 -14.556 8.068 1.00 0.00 N ATOM 31 CA GLY A 4 -10.714 -15.242 9.303 1.00 0.00 C ATOM 32 C GLY A 4 -9.262 -15.057 9.698 1.00 0.00 C ATOM 33 O GLY A 4 -8.358 -15.490 8.984 1.00 0.00 O ATOM 0 H GLY A 4 -10.388 -13.825 7.794 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.355 -14.872 10.103 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.924 -16.306 9.192 1.00 0.00 H new ATOM 37 N SER A 5 -9.038 -14.410 10.837 1.00 0.00 N ATOM 38 CA SER A 5 -7.685 -14.163 11.323 1.00 0.00 C ATOM 39 C SER A 5 -6.892 -15.464 11.406 1.00 0.00 C ATOM 40 O SER A 5 -5.755 -15.542 10.940 1.00 0.00 O ATOM 41 CB SER A 5 -7.728 -13.491 12.696 1.00 0.00 C ATOM 42 OG SER A 5 -8.304 -12.198 12.613 1.00 0.00 O ATOM 0 H SER A 5 -9.776 -14.047 11.441 1.00 0.00 H new ATOM 0 HA SER A 5 -7.188 -13.498 10.617 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.304 -14.106 13.387 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.718 -13.418 13.100 1.00 0.00 H new ATOM 0 HG SER A 5 -8.322 -11.790 13.504 1.00 0.00 H new ATOM 48 N SER A 6 -7.501 -16.484 12.003 1.00 0.00 N ATOM 49 CA SER A 6 -6.852 -17.781 12.151 1.00 0.00 C ATOM 50 C SER A 6 -6.475 -18.359 10.790 1.00 0.00 C ATOM 51 O SER A 6 -7.315 -18.478 9.900 1.00 0.00 O ATOM 52 CB SER A 6 -7.771 -18.753 12.894 1.00 0.00 C ATOM 53 OG SER A 6 -9.027 -18.863 12.246 1.00 0.00 O ATOM 0 H SER A 6 -8.443 -16.437 12.392 1.00 0.00 H new ATOM 0 HA SER A 6 -5.940 -17.639 12.731 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.299 -19.734 12.949 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.916 -18.411 13.919 1.00 0.00 H new ATOM 0 HG SER A 6 -8.924 -18.649 11.295 1.00 0.00 H new ATOM 59 N GLY A 7 -5.203 -18.717 10.638 1.00 0.00 N ATOM 60 CA GLY A 7 -4.735 -19.277 9.384 1.00 0.00 C ATOM 61 C GLY A 7 -3.591 -18.484 8.785 1.00 0.00 C ATOM 62 O GLY A 7 -3.483 -17.277 9.002 1.00 0.00 O ATOM 0 H GLY A 7 -4.489 -18.629 11.361 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.414 -20.306 9.547 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.561 -19.310 8.674 1.00 0.00 H new ATOM 66 N ASP A 8 -2.734 -19.163 8.031 1.00 0.00 N ATOM 67 CA ASP A 8 -1.591 -18.513 7.399 1.00 0.00 C ATOM 68 C ASP A 8 -2.048 -17.390 6.473 1.00 0.00 C ATOM 69 O ASP A 8 -2.746 -17.630 5.489 1.00 0.00 O ATOM 70 CB ASP A 8 -0.767 -19.535 6.613 1.00 0.00 C ATOM 71 CG ASP A 8 0.338 -18.887 5.803 1.00 0.00 C ATOM 72 OD1 ASP A 8 0.028 -18.272 4.761 1.00 0.00 O ATOM 73 OD2 ASP A 8 1.513 -18.995 6.211 1.00 0.00 O ATOM 0 H ASP A 8 -2.809 -20.163 7.842 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.969 -18.082 8.184 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.331 -20.256 7.305 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.425 -20.091 5.945 1.00 0.00 H new ATOM 78 N GLU A 9 -1.649 -16.164 6.797 1.00 0.00 N ATOM 79 CA GLU A 9 -2.019 -15.004 5.995 1.00 0.00 C ATOM 80 C GLU A 9 -0.788 -14.370 5.354 1.00 0.00 C ATOM 81 O GLU A 9 0.167 -14.010 6.041 1.00 0.00 O ATOM 82 CB GLU A 9 -2.747 -13.971 6.858 1.00 0.00 C ATOM 83 CG GLU A 9 -1.835 -13.231 7.821 1.00 0.00 C ATOM 84 CD GLU A 9 -2.602 -12.486 8.897 1.00 0.00 C ATOM 85 OE1 GLU A 9 -3.182 -11.425 8.584 1.00 0.00 O ATOM 86 OE2 GLU A 9 -2.623 -12.964 10.050 1.00 0.00 O ATOM 0 H GLU A 9 -1.070 -15.949 7.609 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.687 -15.341 5.202 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.238 -13.247 6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.531 -14.472 7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.156 -13.942 8.291 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.221 -12.524 7.263 1.00 0.00 H new ATOM 93 N GLY A 10 -0.818 -14.237 4.032 1.00 0.00 N ATOM 94 CA GLY A 10 0.300 -13.648 3.319 1.00 0.00 C ATOM 95 C GLY A 10 -0.042 -13.307 1.882 1.00 0.00 C ATOM 96 O GLY A 10 0.766 -13.518 0.978 1.00 0.00 O ATOM 0 H GLY A 10 -1.597 -14.527 3.441 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.621 -12.744 3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.142 -14.340 3.334 1.00 0.00 H new ATOM 100 N TYR A 11 -1.243 -12.781 1.671 1.00 0.00 N ATOM 101 CA TYR A 11 -1.692 -12.414 0.333 1.00 0.00 C ATOM 102 C TYR A 11 -2.783 -11.349 0.398 1.00 0.00 C ATOM 103 O TYR A 11 -3.396 -11.135 1.443 1.00 0.00 O ATOM 104 CB TYR A 11 -2.211 -13.647 -0.409 1.00 0.00 C ATOM 105 CG TYR A 11 -3.291 -14.395 0.340 1.00 0.00 C ATOM 106 CD1 TYR A 11 -2.966 -15.338 1.308 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.635 -14.160 0.080 1.00 0.00 C ATOM 108 CE1 TYR A 11 -3.949 -16.025 1.994 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.624 -14.840 0.763 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.276 -15.772 1.719 1.00 0.00 C ATOM 111 OH TYR A 11 -6.259 -16.453 2.400 1.00 0.00 O ATOM 0 H TYR A 11 -1.923 -12.599 2.409 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.840 -12.003 -0.209 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.600 -13.339 -1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.378 -14.323 -0.600 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.927 -15.537 1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.911 -13.433 -0.669 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.679 -16.756 2.742 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.664 -14.643 0.550 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.139 -16.156 2.088 1.00 0.00 H new ATOM 121 N TRP A 12 -3.018 -10.685 -0.728 1.00 0.00 N ATOM 122 CA TRP A 12 -4.035 -9.642 -0.801 1.00 0.00 C ATOM 123 C TRP A 12 -4.928 -9.837 -2.022 1.00 0.00 C ATOM 124 O TRP A 12 -4.439 -10.011 -3.139 1.00 0.00 O ATOM 125 CB TRP A 12 -3.377 -8.262 -0.850 1.00 0.00 C ATOM 126 CG TRP A 12 -2.339 -8.137 -1.924 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.141 -8.789 -1.986 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.407 -7.308 -3.089 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.459 -8.414 -3.119 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.215 -7.507 -3.813 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.359 -6.417 -3.592 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.953 -6.848 -5.011 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.097 -5.763 -4.781 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.903 -5.982 -5.480 1.00 0.00 C ATOM 0 H TRP A 12 -2.519 -10.850 -1.602 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.654 -9.710 0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.146 -7.506 -1.008 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.917 -8.052 0.116 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.782 -9.496 -1.252 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.461 -8.756 -3.398 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.283 -6.243 -3.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.033 -7.014 -5.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.825 -5.071 -5.178 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.729 -5.457 -6.408 1.00 0.00 H new ATOM 145 N ASP A 13 -6.238 -9.807 -1.803 1.00 0.00 N ATOM 146 CA ASP A 13 -7.199 -9.979 -2.886 1.00 0.00 C ATOM 147 C ASP A 13 -7.428 -8.663 -3.623 1.00 0.00 C ATOM 148 O ASP A 13 -7.973 -7.711 -3.061 1.00 0.00 O ATOM 149 CB ASP A 13 -8.525 -10.510 -2.340 1.00 0.00 C ATOM 150 CG ASP A 13 -9.266 -9.478 -1.514 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.630 -8.846 -0.645 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.483 -9.302 -1.736 1.00 0.00 O ATOM 0 H ASP A 13 -6.659 -9.665 -0.885 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.790 -10.703 -3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.156 -10.827 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.336 -11.392 -1.729 1.00 0.00 H new ATOM 157 N CYS A 14 -7.009 -8.615 -4.883 1.00 0.00 N ATOM 158 CA CYS A 14 -7.167 -7.416 -5.697 1.00 0.00 C ATOM 159 C CYS A 14 -8.632 -6.997 -5.770 1.00 0.00 C ATOM 160 O CYS A 14 -9.529 -7.786 -5.473 1.00 0.00 O ATOM 161 CB CYS A 14 -6.622 -7.655 -7.106 1.00 0.00 C ATOM 162 SG CYS A 14 -6.787 -6.224 -8.221 1.00 0.00 S ATOM 0 H CYS A 14 -6.557 -9.393 -5.363 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.601 -6.612 -5.228 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.569 -7.927 -7.035 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.142 -8.506 -7.545 1.00 0.00 H new ATOM 167 N SER A 15 -8.867 -5.752 -6.170 1.00 0.00 N ATOM 168 CA SER A 15 -10.223 -5.227 -6.280 1.00 0.00 C ATOM 169 C SER A 15 -10.587 -4.962 -7.738 1.00 0.00 C ATOM 170 O SER A 15 -11.750 -5.065 -8.128 1.00 0.00 O ATOM 171 CB SER A 15 -10.362 -3.939 -5.465 1.00 0.00 C ATOM 172 OG SER A 15 -11.711 -3.510 -5.415 1.00 0.00 O ATOM 0 H SER A 15 -8.136 -5.088 -6.423 1.00 0.00 H new ATOM 0 HA SER A 15 -10.909 -5.975 -5.883 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.992 -4.104 -4.453 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.745 -3.157 -5.907 1.00 0.00 H new ATOM 0 HG SER A 15 -11.773 -2.686 -4.887 1.00 0.00 H new ATOM 178 N VAL A 16 -9.582 -4.619 -8.538 1.00 0.00 N ATOM 179 CA VAL A 16 -9.794 -4.340 -9.954 1.00 0.00 C ATOM 180 C VAL A 16 -10.162 -5.609 -10.715 1.00 0.00 C ATOM 181 O VAL A 16 -11.255 -5.718 -11.270 1.00 0.00 O ATOM 182 CB VAL A 16 -8.542 -3.713 -10.596 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.753 -3.509 -12.088 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.195 -2.399 -9.913 1.00 0.00 C ATOM 0 H VAL A 16 -8.614 -4.528 -8.230 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.619 -3.630 -10.017 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.704 -4.397 -10.462 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.858 -3.065 -12.525 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.950 -4.470 -12.562 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.602 -2.845 -12.248 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.308 -1.970 -10.379 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.030 -1.705 -10.014 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.998 -2.579 -8.856 1.00 0.00 H new ATOM 194 N CYS A 17 -9.241 -6.566 -10.737 1.00 0.00 N ATOM 195 CA CYS A 17 -9.467 -7.829 -11.430 1.00 0.00 C ATOM 196 C CYS A 17 -9.773 -8.947 -10.438 1.00 0.00 C ATOM 197 O CYS A 17 -9.872 -10.116 -10.812 1.00 0.00 O ATOM 198 CB CYS A 17 -8.243 -8.199 -12.270 1.00 0.00 C ATOM 199 SG CYS A 17 -6.743 -8.534 -11.292 1.00 0.00 S ATOM 0 H CYS A 17 -8.331 -6.491 -10.283 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.328 -7.705 -12.087 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.478 -9.080 -12.867 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.035 -7.387 -12.967 1.00 0.00 H new ATOM 204 N THR A 18 -9.923 -8.580 -9.169 1.00 0.00 N ATOM 205 CA THR A 18 -10.218 -9.550 -8.122 1.00 0.00 C ATOM 206 C THR A 18 -9.288 -10.755 -8.212 1.00 0.00 C ATOM 207 O THR A 18 -9.673 -11.875 -7.877 1.00 0.00 O ATOM 208 CB THR A 18 -11.677 -10.036 -8.201 1.00 0.00 C ATOM 209 OG1 THR A 18 -12.023 -10.744 -7.005 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.883 -10.939 -9.408 1.00 0.00 C ATOM 0 H THR A 18 -9.845 -7.617 -8.842 1.00 0.00 H new ATOM 0 HA THR A 18 -10.063 -9.044 -7.169 1.00 0.00 H new ATOM 0 HB THR A 18 -12.322 -9.163 -8.306 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.363 -11.449 -6.840 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.921 -11.269 -9.442 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.647 -10.388 -10.319 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.228 -11.807 -9.329 1.00 0.00 H new ATOM 218 N PHE A 19 -8.061 -10.517 -8.664 1.00 0.00 N ATOM 219 CA PHE A 19 -7.075 -11.583 -8.798 1.00 0.00 C ATOM 220 C PHE A 19 -6.309 -11.782 -7.493 1.00 0.00 C ATOM 221 O PHE A 19 -5.955 -10.817 -6.815 1.00 0.00 O ATOM 222 CB PHE A 19 -6.099 -11.265 -9.932 1.00 0.00 C ATOM 223 CG PHE A 19 -5.112 -12.365 -10.200 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.545 -13.619 -10.601 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.752 -12.145 -10.051 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.639 -14.633 -10.847 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.842 -13.156 -10.297 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.285 -14.401 -10.696 1.00 0.00 C ATOM 0 H PHE A 19 -7.726 -9.595 -8.944 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.605 -12.506 -9.033 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.665 -11.066 -10.842 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.556 -10.352 -9.688 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.602 -13.806 -10.723 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.399 -11.173 -9.739 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.989 -15.607 -11.157 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.785 -12.972 -10.177 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.575 -15.192 -10.890 1.00 0.00 H new ATOM 238 N ARG A 20 -6.058 -13.041 -7.148 1.00 0.00 N ATOM 239 CA ARG A 20 -5.336 -13.367 -5.924 1.00 0.00 C ATOM 240 C ARG A 20 -3.829 -13.246 -6.133 1.00 0.00 C ATOM 241 O ARG A 20 -3.235 -14.008 -6.894 1.00 0.00 O ATOM 242 CB ARG A 20 -5.686 -14.784 -5.463 1.00 0.00 C ATOM 243 CG ARG A 20 -5.126 -15.134 -4.094 1.00 0.00 C ATOM 244 CD ARG A 20 -4.840 -16.623 -3.974 1.00 0.00 C ATOM 245 NE ARG A 20 -6.059 -17.422 -4.054 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.102 -18.650 -4.561 1.00 0.00 C ATOM 247 NH1 ARG A 20 -4.998 -19.215 -5.030 1.00 0.00 N ATOM 248 NH2 ARG A 20 -7.250 -19.314 -4.600 1.00 0.00 N ATOM 0 H ARG A 20 -6.344 -13.851 -7.698 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.637 -12.657 -5.154 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.770 -14.893 -5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.309 -15.499 -6.194 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.209 -14.571 -3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.835 -14.835 -3.322 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.155 -16.926 -4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.338 -16.821 -3.027 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.926 -17.016 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.114 -18.707 -5.002 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.033 -20.157 -5.419 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.101 -18.882 -4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.281 -20.256 -4.989 1.00 0.00 H new ATOM 262 N ASN A 21 -3.218 -12.283 -5.451 1.00 0.00 N ATOM 263 CA ASN A 21 -1.781 -12.061 -5.563 1.00 0.00 C ATOM 264 C ASN A 21 -1.070 -12.441 -4.268 1.00 0.00 C ATOM 265 O ASN A 21 -1.705 -12.848 -3.296 1.00 0.00 O ATOM 266 CB ASN A 21 -1.495 -10.597 -5.904 1.00 0.00 C ATOM 267 CG ASN A 21 -2.093 -10.186 -7.236 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.374 -9.969 -8.212 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.416 -10.077 -7.282 1.00 0.00 N ATOM 0 H ASN A 21 -3.695 -11.644 -4.815 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.402 -12.695 -6.365 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.895 -9.958 -5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.417 -10.436 -5.928 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.875 -9.804 -8.151 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.973 -10.267 -6.449 1.00 0.00 H new ATOM 276 N SER A 22 0.252 -12.305 -4.264 1.00 0.00 N ATOM 277 CA SER A 22 1.051 -12.637 -3.090 1.00 0.00 C ATOM 278 C SER A 22 1.494 -11.374 -2.359 1.00 0.00 C ATOM 279 O SER A 22 1.551 -10.293 -2.944 1.00 0.00 O ATOM 280 CB SER A 22 2.275 -13.461 -3.496 1.00 0.00 C ATOM 281 OG SER A 22 1.899 -14.587 -4.269 1.00 0.00 O ATOM 0 H SER A 22 0.793 -11.967 -5.060 1.00 0.00 H new ATOM 0 HA SER A 22 0.432 -13.228 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.964 -12.838 -4.067 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.808 -13.790 -2.604 1.00 0.00 H new ATOM 0 HG SER A 22 2.699 -15.096 -4.517 1.00 0.00 H new ATOM 287 N ALA A 23 1.806 -11.519 -1.075 1.00 0.00 N ATOM 288 CA ALA A 23 2.246 -10.391 -0.263 1.00 0.00 C ATOM 289 C ALA A 23 3.531 -9.785 -0.816 1.00 0.00 C ATOM 290 O ALA A 23 3.670 -8.564 -0.889 1.00 0.00 O ATOM 291 CB ALA A 23 2.444 -10.826 1.181 1.00 0.00 C ATOM 0 H ALA A 23 1.762 -12.407 -0.575 1.00 0.00 H new ATOM 0 HA ALA A 23 1.470 -9.626 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.773 -9.974 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.503 -11.205 1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.199 -11.611 1.224 1.00 0.00 H new ATOM 297 N GLU A 24 4.467 -10.645 -1.204 1.00 0.00 N ATOM 298 CA GLU A 24 5.742 -10.192 -1.749 1.00 0.00 C ATOM 299 C GLU A 24 5.524 -9.214 -2.900 1.00 0.00 C ATOM 300 O GLU A 24 6.143 -8.151 -2.950 1.00 0.00 O ATOM 301 CB GLU A 24 6.570 -11.386 -2.229 1.00 0.00 C ATOM 302 CG GLU A 24 7.800 -10.991 -3.029 1.00 0.00 C ATOM 303 CD GLU A 24 8.784 -10.169 -2.219 1.00 0.00 C ATOM 304 OE1 GLU A 24 9.591 -10.769 -1.480 1.00 0.00 O ATOM 305 OE2 GLU A 24 8.745 -8.926 -2.325 1.00 0.00 O ATOM 0 H GLU A 24 4.367 -11.659 -1.151 1.00 0.00 H new ATOM 0 HA GLU A 24 6.285 -9.678 -0.956 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.882 -11.972 -1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.940 -12.031 -2.841 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.297 -11.891 -3.393 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.491 -10.421 -3.905 1.00 0.00 H new ATOM 312 N ALA A 25 4.641 -9.581 -3.822 1.00 0.00 N ATOM 313 CA ALA A 25 4.340 -8.737 -4.971 1.00 0.00 C ATOM 314 C ALA A 25 3.869 -7.356 -4.529 1.00 0.00 C ATOM 315 O ALA A 25 2.891 -7.229 -3.792 1.00 0.00 O ATOM 316 CB ALA A 25 3.291 -9.398 -5.852 1.00 0.00 C ATOM 0 H ALA A 25 4.121 -10.458 -3.796 1.00 0.00 H new ATOM 0 HA ALA A 25 5.256 -8.612 -5.548 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.076 -8.756 -6.706 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.666 -10.359 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.378 -9.554 -5.277 1.00 0.00 H new ATOM 322 N PHE A 26 4.571 -6.323 -4.983 1.00 0.00 N ATOM 323 CA PHE A 26 4.225 -4.950 -4.633 1.00 0.00 C ATOM 324 C PHE A 26 2.905 -4.540 -5.280 1.00 0.00 C ATOM 325 O PHE A 26 2.068 -3.890 -4.653 1.00 0.00 O ATOM 326 CB PHE A 26 5.337 -3.994 -5.068 1.00 0.00 C ATOM 327 CG PHE A 26 6.718 -4.556 -4.880 1.00 0.00 C ATOM 328 CD1 PHE A 26 7.265 -4.676 -3.613 1.00 0.00 C ATOM 329 CD2 PHE A 26 7.467 -4.965 -5.972 1.00 0.00 C ATOM 330 CE1 PHE A 26 8.535 -5.192 -3.439 1.00 0.00 C ATOM 331 CE2 PHE A 26 8.738 -5.483 -5.803 1.00 0.00 C ATOM 332 CZ PHE A 26 9.272 -5.598 -4.535 1.00 0.00 C ATOM 0 H PHE A 26 5.383 -6.410 -5.594 1.00 0.00 H new ATOM 0 HA PHE A 26 4.112 -4.896 -3.550 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.197 -3.740 -6.119 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.250 -3.067 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.693 -4.363 -2.752 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.053 -4.878 -6.966 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.952 -5.278 -2.446 1.00 0.00 H new ATOM 0 HE2 PHE A 26 9.312 -5.797 -6.662 1.00 0.00 H new ATOM 0 HZ PHE A 26 10.263 -6.004 -4.400 1.00 0.00 H new ATOM 342 N LYS A 27 2.726 -4.923 -6.539 1.00 0.00 N ATOM 343 CA LYS A 27 1.509 -4.597 -7.274 1.00 0.00 C ATOM 344 C LYS A 27 0.873 -5.855 -7.858 1.00 0.00 C ATOM 345 O LYS A 27 1.460 -6.937 -7.816 1.00 0.00 O ATOM 346 CB LYS A 27 1.816 -3.601 -8.394 1.00 0.00 C ATOM 347 CG LYS A 27 2.750 -4.151 -9.458 1.00 0.00 C ATOM 348 CD LYS A 27 4.207 -3.914 -9.098 1.00 0.00 C ATOM 349 CE LYS A 27 4.600 -2.458 -9.294 1.00 0.00 C ATOM 350 NZ LYS A 27 6.070 -2.299 -9.474 1.00 0.00 N ATOM 0 H LYS A 27 3.409 -5.460 -7.073 1.00 0.00 H new ATOM 0 HA LYS A 27 0.804 -4.144 -6.577 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.881 -3.297 -8.865 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.260 -2.705 -7.960 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.574 -5.220 -9.581 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.530 -3.680 -10.416 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.378 -4.202 -8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.843 -4.550 -9.714 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.082 -2.056 -10.165 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.275 -1.875 -8.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.297 -1.292 -9.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.564 -2.659 -8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.377 -2.834 -10.311 1.00 0.00 H new ATOM 364 N CYS A 28 -0.330 -5.705 -8.403 1.00 0.00 N ATOM 365 CA CYS A 28 -1.045 -6.828 -8.997 1.00 0.00 C ATOM 366 C CYS A 28 -0.272 -7.401 -10.181 1.00 0.00 C ATOM 367 O CYS A 28 0.595 -6.737 -10.748 1.00 0.00 O ATOM 368 CB CYS A 28 -2.440 -6.389 -9.448 1.00 0.00 C ATOM 369 SG CYS A 28 -3.660 -7.741 -9.513 1.00 0.00 S ATOM 0 H CYS A 28 -0.830 -4.817 -8.445 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.143 -7.606 -8.240 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.804 -5.618 -8.769 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.365 -5.934 -10.436 1.00 0.00 H new ATOM 374 N MET A 29 -0.594 -8.637 -10.549 1.00 0.00 N ATOM 375 CA MET A 29 0.069 -9.298 -11.667 1.00 0.00 C ATOM 376 C MET A 29 -0.873 -9.425 -12.860 1.00 0.00 C ATOM 377 O MET A 29 -0.434 -9.442 -14.009 1.00 0.00 O ATOM 378 CB MET A 29 0.566 -10.682 -11.246 1.00 0.00 C ATOM 379 CG MET A 29 1.954 -10.667 -10.626 1.00 0.00 C ATOM 380 SD MET A 29 1.916 -10.406 -8.843 1.00 0.00 S ATOM 381 CE MET A 29 1.989 -12.096 -8.252 1.00 0.00 C ATOM 0 H MET A 29 -1.309 -9.201 -10.090 1.00 0.00 H new ATOM 0 HA MET A 29 0.922 -8.688 -11.964 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.137 -11.110 -10.532 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.573 -11.337 -12.117 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.453 -11.612 -10.840 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.547 -9.880 -11.092 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.974 -12.101 -7.162 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.130 -12.651 -8.630 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.908 -12.565 -8.604 1.00 0.00 H new ATOM 391 N MET A 30 -2.169 -9.513 -12.578 1.00 0.00 N ATOM 392 CA MET A 30 -3.172 -9.637 -13.629 1.00 0.00 C ATOM 393 C MET A 30 -3.456 -8.284 -14.272 1.00 0.00 C ATOM 394 O MET A 30 -3.147 -8.065 -15.444 1.00 0.00 O ATOM 395 CB MET A 30 -4.465 -10.227 -13.062 1.00 0.00 C ATOM 396 CG MET A 30 -5.710 -9.814 -13.831 1.00 0.00 C ATOM 397 SD MET A 30 -5.695 -10.393 -15.539 1.00 0.00 S ATOM 398 CE MET A 30 -6.169 -8.899 -16.407 1.00 0.00 C ATOM 0 H MET A 30 -2.549 -9.501 -11.631 1.00 0.00 H new ATOM 0 HA MET A 30 -2.780 -10.307 -14.394 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.390 -11.314 -13.065 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.571 -9.917 -12.022 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.592 -10.208 -13.326 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.795 -8.727 -13.820 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.768 -9.160 -17.280 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.753 -8.262 -15.743 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.274 -8.365 -16.727 1.00 0.00 H new ATOM 408 N CYS A 31 -4.045 -7.378 -13.499 1.00 0.00 N ATOM 409 CA CYS A 31 -4.372 -6.046 -13.993 1.00 0.00 C ATOM 410 C CYS A 31 -3.204 -5.086 -13.781 1.00 0.00 C ATOM 411 O CYS A 31 -3.085 -4.075 -14.473 1.00 0.00 O ATOM 412 CB CYS A 31 -5.621 -5.510 -13.291 1.00 0.00 C ATOM 413 SG CYS A 31 -5.343 -5.005 -11.563 1.00 0.00 S ATOM 0 H CYS A 31 -4.306 -7.542 -12.527 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.569 -6.121 -15.062 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.001 -4.656 -13.851 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.395 -6.277 -13.314 1.00 0.00 H new ATOM 418 N ASP A 32 -2.346 -5.411 -12.821 1.00 0.00 N ATOM 419 CA ASP A 32 -1.187 -4.579 -12.517 1.00 0.00 C ATOM 420 C ASP A 32 -1.619 -3.242 -11.922 1.00 0.00 C ATOM 421 O ASP A 32 -1.131 -2.186 -12.323 1.00 0.00 O ATOM 422 CB ASP A 32 -0.357 -4.344 -13.780 1.00 0.00 C ATOM 423 CG ASP A 32 -0.005 -5.637 -14.490 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.604 -6.519 -13.850 1.00 0.00 O ATOM 425 OD2 ASP A 32 -0.340 -5.766 -15.686 1.00 0.00 O ATOM 0 H ASP A 32 -2.431 -6.245 -12.239 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.577 -5.103 -11.782 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.912 -3.698 -14.461 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.560 -3.817 -13.516 1.00 0.00 H new ATOM 430 N VAL A 33 -2.537 -3.297 -10.962 1.00 0.00 N ATOM 431 CA VAL A 33 -3.034 -2.091 -10.310 1.00 0.00 C ATOM 432 C VAL A 33 -2.287 -1.822 -9.009 1.00 0.00 C ATOM 433 O VAL A 33 -2.076 -2.728 -8.203 1.00 0.00 O ATOM 434 CB VAL A 33 -4.542 -2.195 -10.013 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.801 -3.223 -8.921 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.102 -0.836 -9.621 1.00 0.00 C ATOM 0 H VAL A 33 -2.951 -4.163 -10.619 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.864 -1.264 -11.000 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.052 -2.525 -10.918 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.871 -3.283 -8.724 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.436 -4.198 -9.245 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.281 -2.925 -8.010 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.168 -0.928 -9.415 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.590 -0.475 -8.729 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.950 -0.130 -10.438 1.00 0.00 H new ATOM 446 N ARG A 34 -1.890 -0.569 -8.809 1.00 0.00 N ATOM 447 CA ARG A 34 -1.166 -0.180 -7.605 1.00 0.00 C ATOM 448 C ARG A 34 -1.981 -0.496 -6.355 1.00 0.00 C ATOM 449 O ARG A 34 -3.194 -0.286 -6.321 1.00 0.00 O ATOM 450 CB ARG A 34 -0.832 1.312 -7.645 1.00 0.00 C ATOM 451 CG ARG A 34 0.437 1.673 -6.890 1.00 0.00 C ATOM 452 CD ARG A 34 1.036 2.976 -7.396 1.00 0.00 C ATOM 453 NE ARG A 34 1.907 2.766 -8.550 1.00 0.00 N ATOM 454 CZ ARG A 34 1.498 2.874 -9.809 1.00 0.00 C ATOM 455 NH1 ARG A 34 0.237 3.188 -10.075 1.00 0.00 N ATOM 456 NH2 ARG A 34 2.350 2.668 -10.805 1.00 0.00 N ATOM 0 H ARG A 34 -2.058 0.194 -9.465 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.239 -0.752 -7.568 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.728 1.625 -8.684 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.667 1.874 -7.225 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.216 1.762 -5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.166 0.870 -6.998 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.234 3.663 -7.667 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.603 3.449 -6.595 1.00 0.00 H new ATOM 0 HE ARG A 34 2.883 2.523 -8.379 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.421 3.347 -9.312 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.075 3.270 -11.043 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.320 2.426 -10.604 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.035 2.751 -11.771 1.00 0.00 H new ATOM 470 N LYS A 35 -1.307 -1.003 -5.328 1.00 0.00 N ATOM 471 CA LYS A 35 -1.967 -1.348 -4.074 1.00 0.00 C ATOM 472 C LYS A 35 -1.673 -0.305 -3.000 1.00 0.00 C ATOM 473 O LYS A 35 -0.823 0.565 -3.182 1.00 0.00 O ATOM 474 CB LYS A 35 -1.512 -2.729 -3.598 1.00 0.00 C ATOM 475 CG LYS A 35 -0.191 -2.709 -2.847 1.00 0.00 C ATOM 476 CD LYS A 35 -0.008 -3.962 -2.007 1.00 0.00 C ATOM 477 CE LYS A 35 -0.585 -3.787 -0.611 1.00 0.00 C ATOM 478 NZ LYS A 35 0.295 -2.952 0.252 1.00 0.00 N ATOM 0 H LYS A 35 -0.303 -1.184 -5.339 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.042 -1.368 -4.251 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.281 -3.153 -2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.420 -3.389 -4.460 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.631 -2.623 -3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.150 -1.830 -2.204 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.493 -4.805 -2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.053 -4.202 -1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.570 -3.325 -0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.724 -4.765 -0.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.041 -2.995 1.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.270 -3.311 0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.272 -1.966 -0.079 1.00 0.00 H new ATOM 492 N GLY A 36 -2.381 -0.402 -1.879 1.00 0.00 N ATOM 493 CA GLY A 36 -2.180 0.538 -0.791 1.00 0.00 C ATOM 494 C GLY A 36 -3.438 1.315 -0.457 1.00 0.00 C ATOM 495 O GLY A 36 -3.930 2.097 -1.272 1.00 0.00 O ATOM 0 H GLY A 36 -3.090 -1.114 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.844 -0.002 0.094 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.386 1.235 -1.059 1.00 0.00 H new ATOM 499 N THR A 37 -3.963 1.100 0.746 1.00 0.00 N ATOM 500 CA THR A 37 -5.172 1.784 1.185 1.00 0.00 C ATOM 501 C THR A 37 -4.976 3.296 1.199 1.00 0.00 C ATOM 502 O THR A 37 -5.771 4.040 0.627 1.00 0.00 O ATOM 503 CB THR A 37 -5.601 1.320 2.590 1.00 0.00 C ATOM 504 OG1 THR A 37 -5.711 -0.107 2.623 1.00 0.00 O ATOM 505 CG2 THR A 37 -6.930 1.946 2.985 1.00 0.00 C ATOM 0 H THR A 37 -3.569 0.457 1.433 1.00 0.00 H new ATOM 0 HA THR A 37 -5.955 1.529 0.471 1.00 0.00 H new ATOM 0 HB THR A 37 -4.841 1.641 3.302 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.982 -0.394 3.520 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.212 1.603 3.981 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.834 3.032 2.989 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.698 1.652 2.269 1.00 0.00 H new ATOM 513 N SER A 38 -3.910 3.743 1.857 1.00 0.00 N ATOM 514 CA SER A 38 -3.611 5.167 1.948 1.00 0.00 C ATOM 515 C SER A 38 -3.245 5.734 0.579 1.00 0.00 C ATOM 516 O SER A 38 -3.688 6.820 0.205 1.00 0.00 O ATOM 517 CB SER A 38 -2.466 5.407 2.934 1.00 0.00 C ATOM 518 OG SER A 38 -1.280 4.760 2.506 1.00 0.00 O ATOM 0 H SER A 38 -3.240 3.140 2.334 1.00 0.00 H new ATOM 0 HA SER A 38 -4.504 5.678 2.307 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.285 6.477 3.032 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.749 5.040 3.921 1.00 0.00 H new ATOM 0 HG SER A 38 -0.563 4.930 3.152 1.00 0.00 H new ATOM 524 N THR A 39 -2.433 4.989 -0.165 1.00 0.00 N ATOM 525 CA THR A 39 -2.006 5.417 -1.491 1.00 0.00 C ATOM 526 C THR A 39 -3.157 6.052 -2.262 1.00 0.00 C ATOM 527 O THR A 39 -3.006 7.122 -2.851 1.00 0.00 O ATOM 528 CB THR A 39 -1.446 4.237 -2.308 1.00 0.00 C ATOM 529 OG1 THR A 39 -0.397 3.590 -1.579 1.00 0.00 O ATOM 530 CG2 THR A 39 -0.917 4.712 -3.653 1.00 0.00 C ATOM 0 H THR A 39 -2.058 4.087 0.128 1.00 0.00 H new ATOM 0 HA THR A 39 -1.218 6.156 -1.346 1.00 0.00 H new ATOM 0 HB THR A 39 -2.256 3.529 -2.484 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.048 2.840 -2.105 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.527 3.861 -4.212 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.725 5.177 -4.218 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.120 5.438 -3.495 1.00 0.00 H new ATOM 538 N ARG A 40 -4.308 5.387 -2.252 1.00 0.00 N ATOM 539 CA ARG A 40 -5.485 5.887 -2.951 1.00 0.00 C ATOM 540 C ARG A 40 -6.105 7.063 -2.200 1.00 0.00 C ATOM 541 O ARG A 40 -6.559 6.919 -1.065 1.00 0.00 O ATOM 542 CB ARG A 40 -6.519 4.772 -3.115 1.00 0.00 C ATOM 543 CG ARG A 40 -6.151 3.751 -4.180 1.00 0.00 C ATOM 544 CD ARG A 40 -7.259 2.730 -4.381 1.00 0.00 C ATOM 545 NE ARG A 40 -8.500 3.352 -4.834 1.00 0.00 N ATOM 546 CZ ARG A 40 -9.629 2.681 -5.032 1.00 0.00 C ATOM 547 NH1 ARG A 40 -9.673 1.373 -4.817 1.00 0.00 N ATOM 548 NH2 ARG A 40 -10.718 3.318 -5.446 1.00 0.00 N ATOM 0 H ARG A 40 -4.450 4.501 -1.767 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.172 6.231 -3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.643 4.260 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.482 5.216 -3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.951 4.262 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.232 3.240 -3.893 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.939 1.986 -5.111 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.439 2.201 -3.445 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.500 4.357 -5.008 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.839 0.880 -4.499 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.541 0.860 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.688 4.324 -5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.584 2.801 -5.598 1.00 0.00 H new ATOM 562 N LYS A 41 -6.118 8.226 -2.842 1.00 0.00 N ATOM 563 CA LYS A 41 -6.682 9.427 -2.237 1.00 0.00 C ATOM 564 C LYS A 41 -7.739 10.049 -3.144 1.00 0.00 C ATOM 565 O LYS A 41 -7.706 9.903 -4.366 1.00 0.00 O ATOM 566 CB LYS A 41 -5.576 10.446 -1.951 1.00 0.00 C ATOM 567 CG LYS A 41 -5.091 11.181 -3.189 1.00 0.00 C ATOM 568 CD LYS A 41 -3.716 11.789 -2.974 1.00 0.00 C ATOM 569 CE LYS A 41 -2.638 10.718 -2.897 1.00 0.00 C ATOM 570 NZ LYS A 41 -1.273 11.309 -2.823 1.00 0.00 N ATOM 0 H LYS A 41 -5.744 8.363 -3.781 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.157 9.142 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.942 11.174 -1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.732 9.934 -1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.057 10.491 -4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.801 11.967 -3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.490 12.476 -3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.716 12.374 -2.054 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.810 10.092 -2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.706 10.070 -3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.567 10.547 -2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.098 11.886 -3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.199 11.907 -1.975 1.00 0.00 H new ATOM 584 N PRO A 42 -8.698 10.762 -2.535 1.00 0.00 N ATOM 585 CA PRO A 42 -9.781 11.422 -3.270 1.00 0.00 C ATOM 586 C PRO A 42 -9.286 12.607 -4.091 1.00 0.00 C ATOM 587 O PRO A 42 -8.110 12.969 -4.030 1.00 0.00 O ATOM 588 CB PRO A 42 -10.724 11.897 -2.161 1.00 0.00 C ATOM 589 CG PRO A 42 -9.854 12.043 -0.961 1.00 0.00 C ATOM 590 CD PRO A 42 -8.798 10.979 -1.082 1.00 0.00 C ATOM 0 HA PRO A 42 -10.251 10.753 -3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -11.199 12.842 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -11.523 11.177 -1.985 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -9.405 13.036 -0.923 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -10.430 11.918 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -7.848 11.305 -0.658 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -9.084 10.067 -0.558 1.00 0.00 H new ATOM 598 N ARG A 43 -10.189 13.208 -4.859 1.00 0.00 N ATOM 599 CA ARG A 43 -9.843 14.352 -5.694 1.00 0.00 C ATOM 600 C ARG A 43 -9.570 15.586 -4.838 1.00 0.00 C ATOM 601 O ARG A 43 -10.437 16.074 -4.114 1.00 0.00 O ATOM 602 CB ARG A 43 -10.970 14.646 -6.686 1.00 0.00 C ATOM 603 CG ARG A 43 -11.312 13.469 -7.584 1.00 0.00 C ATOM 604 CD ARG A 43 -12.516 13.770 -8.463 1.00 0.00 C ATOM 605 NE ARG A 43 -13.747 13.885 -7.684 1.00 0.00 N ATOM 606 CZ ARG A 43 -14.791 14.613 -8.063 1.00 0.00 C ATOM 607 NH1 ARG A 43 -14.754 15.287 -9.204 1.00 0.00 N ATOM 608 NH2 ARG A 43 -15.875 14.667 -7.301 1.00 0.00 N ATOM 0 H ARG A 43 -11.166 12.922 -4.920 1.00 0.00 H new ATOM 0 HA ARG A 43 -8.937 14.106 -6.247 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -11.862 14.942 -6.133 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -10.684 15.495 -7.307 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -10.454 13.227 -8.211 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -11.517 12.591 -6.972 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -12.344 14.698 -9.008 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -12.629 12.980 -9.206 1.00 0.00 H new ATOM 0 HE ARG A 43 -13.808 13.378 -6.801 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -13.922 15.247 -9.793 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -15.557 15.845 -9.493 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -15.907 14.149 -6.423 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -16.676 15.226 -7.593 1.00 0.00 H new ATOM 622 N PRO A 44 -8.335 16.103 -4.922 1.00 0.00 N ATOM 623 CA PRO A 44 -7.918 17.286 -4.163 1.00 0.00 C ATOM 624 C PRO A 44 -8.591 18.560 -4.660 1.00 0.00 C ATOM 625 O PRO A 44 -9.498 18.512 -5.491 1.00 0.00 O ATOM 626 CB PRO A 44 -6.408 17.349 -4.405 1.00 0.00 C ATOM 627 CG PRO A 44 -6.203 16.650 -5.704 1.00 0.00 C ATOM 628 CD PRO A 44 -7.250 15.572 -5.765 1.00 0.00 C ATOM 0 HA PRO A 44 -8.192 17.212 -3.111 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -6.057 18.380 -4.451 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.858 16.860 -3.601 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.306 17.342 -6.540 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.201 16.225 -5.764 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.585 15.395 -6.787 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -6.873 14.623 -5.384 1.00 0.00 H new ATOM 636 N VAL A 45 -8.141 19.701 -4.148 1.00 0.00 N ATOM 637 CA VAL A 45 -8.698 20.989 -4.541 1.00 0.00 C ATOM 638 C VAL A 45 -8.698 21.148 -6.058 1.00 0.00 C ATOM 639 O VAL A 45 -9.671 21.623 -6.643 1.00 0.00 O ATOM 640 CB VAL A 45 -7.913 22.156 -3.913 1.00 0.00 C ATOM 641 CG1 VAL A 45 -6.441 22.071 -4.286 1.00 0.00 C ATOM 642 CG2 VAL A 45 -8.505 23.489 -4.345 1.00 0.00 C ATOM 0 H VAL A 45 -7.391 19.759 -3.459 1.00 0.00 H new ATOM 0 HA VAL A 45 -9.725 21.014 -4.176 1.00 0.00 H new ATOM 0 HB VAL A 45 -7.993 22.083 -2.828 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.902 22.904 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -6.027 21.130 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.337 22.118 -5.370 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -7.938 24.303 -3.892 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -8.457 23.574 -5.431 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -9.544 23.547 -4.022 1.00 0.00 H new ATOM 652 N SER A 46 -7.599 20.746 -6.689 1.00 0.00 N ATOM 653 CA SER A 46 -7.469 20.847 -8.137 1.00 0.00 C ATOM 654 C SER A 46 -7.547 22.302 -8.590 1.00 0.00 C ATOM 655 O SER A 46 -8.269 22.632 -9.530 1.00 0.00 O ATOM 656 CB SER A 46 -8.562 20.028 -8.826 1.00 0.00 C ATOM 657 OG SER A 46 -8.343 19.959 -10.225 1.00 0.00 O ATOM 0 H SER A 46 -6.786 20.347 -6.219 1.00 0.00 H new ATOM 0 HA SER A 46 -6.494 20.449 -8.418 1.00 0.00 H new ATOM 0 HB2 SER A 46 -8.584 19.021 -8.408 1.00 0.00 H new ATOM 0 HB3 SER A 46 -9.536 20.477 -8.629 1.00 0.00 H new ATOM 0 HG SER A 46 -8.241 20.865 -10.585 1.00 0.00 H new ATOM 663 N GLN A 47 -6.798 23.167 -7.913 1.00 0.00 N ATOM 664 CA GLN A 47 -6.783 24.586 -8.245 1.00 0.00 C ATOM 665 C GLN A 47 -5.533 25.261 -7.689 1.00 0.00 C ATOM 666 O GLN A 47 -4.874 24.730 -6.795 1.00 0.00 O ATOM 667 CB GLN A 47 -8.034 25.273 -7.696 1.00 0.00 C ATOM 668 CG GLN A 47 -8.448 26.505 -8.486 1.00 0.00 C ATOM 669 CD GLN A 47 -8.475 26.257 -9.982 1.00 0.00 C ATOM 670 OE1 GLN A 47 -7.503 26.533 -10.686 1.00 0.00 O ATOM 671 NE2 GLN A 47 -9.591 25.733 -10.475 1.00 0.00 N ATOM 0 H GLN A 47 -6.194 22.910 -7.132 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.773 24.680 -9.331 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.858 24.560 -7.693 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.856 25.559 -6.659 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.436 26.828 -8.157 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.758 27.320 -8.269 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.372 25.520 -9.854 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.667 25.543 -11.474 1.00 0.00 H new ATOM 680 N SER A 48 -5.212 26.435 -8.225 1.00 0.00 N ATOM 681 CA SER A 48 -4.039 27.181 -7.785 1.00 0.00 C ATOM 682 C SER A 48 -3.928 27.172 -6.264 1.00 0.00 C ATOM 683 O SER A 48 -2.858 26.923 -5.710 1.00 0.00 O ATOM 684 CB SER A 48 -4.105 28.622 -8.294 1.00 0.00 C ATOM 685 OG SER A 48 -3.500 28.740 -9.571 1.00 0.00 O ATOM 0 H SER A 48 -5.748 26.889 -8.964 1.00 0.00 H new ATOM 0 HA SER A 48 -3.155 26.697 -8.199 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.145 28.944 -8.350 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.604 29.284 -7.588 1.00 0.00 H new ATOM 0 HG SER A 48 -3.557 29.670 -9.875 1.00 0.00 H new ATOM 691 N GLY A 49 -5.043 27.445 -5.593 1.00 0.00 N ATOM 692 CA GLY A 49 -5.051 27.464 -4.142 1.00 0.00 C ATOM 693 C GLY A 49 -4.607 28.798 -3.577 1.00 0.00 C ATOM 694 O GLY A 49 -3.419 29.040 -3.358 1.00 0.00 O ATOM 0 H GLY A 49 -5.941 27.653 -6.029 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.056 27.238 -3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.395 26.678 -3.768 1.00 0.00 H new ATOM 698 N PRO A 50 -5.575 29.694 -3.333 1.00 0.00 N ATOM 699 CA PRO A 50 -5.301 31.027 -2.788 1.00 0.00 C ATOM 700 C PRO A 50 -4.846 30.976 -1.333 1.00 0.00 C ATOM 701 O PRO A 50 -4.174 31.887 -0.851 1.00 0.00 O ATOM 702 CB PRO A 50 -6.650 31.740 -2.902 1.00 0.00 C ATOM 703 CG PRO A 50 -7.661 30.646 -2.887 1.00 0.00 C ATOM 704 CD PRO A 50 -7.012 29.474 -3.570 1.00 0.00 C ATOM 0 HA PRO A 50 -4.492 31.527 -3.321 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.803 32.432 -2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.713 32.324 -3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -7.948 30.393 -1.866 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -8.570 30.947 -3.408 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.348 28.527 -3.149 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.245 29.450 -4.635 1.00 0.00 H new ATOM 712 N SER A 51 -5.217 29.905 -0.639 1.00 0.00 N ATOM 713 CA SER A 51 -4.850 29.737 0.762 1.00 0.00 C ATOM 714 C SER A 51 -4.470 28.289 1.054 1.00 0.00 C ATOM 715 O SER A 51 -4.950 27.365 0.397 1.00 0.00 O ATOM 716 CB SER A 51 -6.004 30.167 1.669 1.00 0.00 C ATOM 717 OG SER A 51 -5.541 30.478 2.971 1.00 0.00 O ATOM 0 H SER A 51 -5.772 29.141 -1.024 1.00 0.00 H new ATOM 0 HA SER A 51 -3.985 30.369 0.964 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.503 31.036 1.240 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.744 29.369 1.724 1.00 0.00 H new ATOM 0 HG SER A 51 -6.298 30.752 3.531 1.00 0.00 H new ATOM 723 N SER A 52 -3.605 28.099 2.046 1.00 0.00 N ATOM 724 CA SER A 52 -3.157 26.764 2.424 1.00 0.00 C ATOM 725 C SER A 52 -3.993 26.217 3.577 1.00 0.00 C ATOM 726 O SER A 52 -4.795 26.935 4.172 1.00 0.00 O ATOM 727 CB SER A 52 -1.679 26.791 2.819 1.00 0.00 C ATOM 728 OG SER A 52 -0.847 26.864 1.674 1.00 0.00 O ATOM 0 H SER A 52 -3.201 28.853 2.602 1.00 0.00 H new ATOM 0 HA SER A 52 -3.283 26.108 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.488 27.647 3.467 1.00 0.00 H new ATOM 0 HB3 SER A 52 -1.436 25.897 3.393 1.00 0.00 H new ATOM 0 HG SER A 52 0.092 26.882 1.953 1.00 0.00 H new ATOM 734 N GLY A 53 -3.798 24.938 3.887 1.00 0.00 N ATOM 735 CA GLY A 53 -4.540 24.316 4.968 1.00 0.00 C ATOM 736 C GLY A 53 -4.357 25.037 6.288 1.00 0.00 C ATOM 737 O GLY A 53 -3.222 25.170 6.745 1.00 0.00 O ATOM 0 H GLY A 53 -3.140 24.323 3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -5.599 24.296 4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.219 23.280 5.076 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.716 -6.843 -10.224 1.00 0.00 ZN