USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 494 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 7 LYS NZ :NH3+ 155:sc= -0.153 (180deg=-0.688) USER MOD Single : A 10 SER OG : rot 46:sc= -0.503 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.159 K(o=-0.16,f=-0.77) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0011) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.513 X(o=-0.51,f=-0.56) USER MOD Single : A 63 LYS NZ :NH3+ -163:sc= -0.0186 (180deg=-0.25) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.0084) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 91:sc= 0.022 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 9.042 -3.842 -5.428 1.00 52.22 N ATOM 42 CA CYS A 4 9.360 -4.806 -6.475 1.00 21.31 C ATOM 43 C CYS A 4 10.862 -5.063 -6.540 1.00 74.32 C ATOM 44 O CYS A 4 11.646 -4.396 -5.865 1.00 44.11 O ATOM 45 CB CYS A 4 8.858 -4.303 -7.830 1.00 51.15 C ATOM 46 SG CYS A 4 9.813 -2.906 -8.505 1.00 11.12 S ATOM 0 HA CYS A 4 8.859 -5.744 -6.235 1.00 21.31 H new ATOM 0 HB2 CYS A 4 8.885 -5.126 -8.544 1.00 51.15 H new ATOM 0 HB3 CYS A 4 7.815 -4.002 -7.730 1.00 51.15 H new ATOM 51 N ILE A 5 11.255 -6.035 -7.356 1.00 31.52 N ATOM 52 CA ILE A 5 12.663 -6.380 -7.511 1.00 72.10 C ATOM 53 C ILE A 5 13.417 -5.288 -8.262 1.00 53.01 C ATOM 54 O ILE A 5 12.885 -4.680 -9.190 1.00 4.05 O ATOM 55 CB ILE A 5 12.837 -7.716 -8.257 1.00 12.53 C ATOM 56 CG1 ILE A 5 12.141 -8.845 -7.495 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.314 -8.028 -8.446 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.751 -10.015 -8.373 1.00 31.22 C ATOM 0 H ILE A 5 10.618 -6.598 -7.920 1.00 31.52 H new ATOM 0 HA ILE A 5 13.076 -6.478 -6.507 1.00 72.10 H new ATOM 0 HB ILE A 5 12.375 -7.629 -9.241 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.801 -9.199 -6.703 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.247 -8.450 -7.012 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.421 -8.975 -8.975 1.00 31.52 H new ATOM 0 HG22 ILE A 5 14.782 -7.233 -9.027 1.00 31.52 H new ATOM 0 HG23 ILE A 5 14.798 -8.099 -7.472 1.00 31.52 H new ATOM 0 HD11 ILE A 5 11.263 -10.778 -7.767 1.00 31.22 H new ATOM 0 HD12 ILE A 5 11.066 -9.675 -9.149 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.644 -10.436 -8.836 1.00 31.22 H new ATOM 70 N ARG A 6 14.660 -5.048 -7.855 1.00 34.14 N ATOM 71 CA ARG A 6 15.487 -4.029 -8.490 1.00 41.52 C ATOM 72 C ARG A 6 16.110 -4.561 -9.778 1.00 31.32 C ATOM 73 O ARG A 6 16.336 -5.762 -9.921 1.00 14.52 O ATOM 74 CB ARG A 6 16.586 -3.565 -7.533 1.00 30.43 C ATOM 75 CG ARG A 6 16.055 -2.896 -6.275 1.00 22.22 C ATOM 76 CD ARG A 6 15.913 -3.890 -5.134 1.00 30.33 C ATOM 77 NE ARG A 6 15.868 -3.227 -3.833 1.00 51.53 N ATOM 78 CZ ARG A 6 16.948 -2.792 -3.193 1.00 44.12 C ATOM 79 NH1 ARG A 6 18.150 -2.950 -3.729 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 16.826 -2.199 -2.012 1.00 11.21 N ATOM 0 H ARG A 6 15.115 -5.545 -7.089 1.00 34.14 H new ATOM 0 HA ARG A 6 14.849 -3.181 -8.738 1.00 41.52 H new ATOM 0 HB2 ARG A 6 17.195 -4.423 -7.249 1.00 30.43 H new ATOM 0 HB3 ARG A 6 17.241 -2.868 -8.056 1.00 30.43 H new ATOM 0 HG2 ARG A 6 16.728 -2.092 -5.977 1.00 22.22 H new ATOM 0 HG3 ARG A 6 15.087 -2.440 -6.485 1.00 22.22 H new ATOM 0 HD2 ARG A 6 15.004 -4.475 -5.274 1.00 30.33 H new ATOM 0 HD3 ARG A 6 16.749 -4.589 -5.156 1.00 30.33 H new ATOM 0 HE ARG A 6 14.958 -3.091 -3.392 1.00 51.53 H new ATOM 0 HH11 ARG A 6 18.248 -3.407 -4.636 1.00 51.33 H new ATOM 0 HH12 ARG A 6 18.977 -2.615 -3.235 1.00 51.33 H new ATOM 0 HH21 ARG A 6 15.903 -2.077 -1.595 1.00 11.21 H new ATOM 0 HH22 ARG A 6 17.655 -1.865 -1.521 1.00 11.21 H new ATOM 94 N LYS A 7 16.386 -3.658 -10.712 1.00 12.45 N ATOM 95 CA LYS A 7 16.983 -4.034 -11.989 1.00 74.33 C ATOM 96 C LYS A 7 18.353 -4.671 -11.781 1.00 3.13 C ATOM 97 O LYS A 7 19.134 -4.226 -10.939 1.00 45.21 O ATOM 98 CB LYS A 7 17.111 -2.809 -12.896 1.00 25.23 C ATOM 99 CG LYS A 7 17.499 -3.148 -14.325 1.00 71.33 C ATOM 100 CD LYS A 7 16.344 -2.916 -15.285 1.00 42.04 C ATOM 101 CE LYS A 7 16.306 -1.477 -15.775 1.00 22.14 C ATOM 102 NZ LYS A 7 17.531 -1.120 -16.543 1.00 43.20 N1+ ATOM 0 H LYS A 7 16.206 -2.659 -10.609 1.00 12.45 H new ATOM 0 HA LYS A 7 16.330 -4.765 -12.466 1.00 74.33 H new ATOM 0 HB2 LYS A 7 16.162 -2.272 -12.904 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.856 -2.133 -12.477 1.00 25.23 H new ATOM 0 HG2 LYS A 7 18.352 -2.539 -14.626 1.00 71.33 H new ATOM 0 HG3 LYS A 7 17.816 -4.190 -14.380 1.00 71.33 H new ATOM 0 HD2 LYS A 7 16.437 -3.589 -16.137 1.00 42.04 H new ATOM 0 HD3 LYS A 7 15.404 -3.158 -14.789 1.00 42.04 H new ATOM 0 HE2 LYS A 7 15.428 -1.331 -16.404 1.00 22.14 H new ATOM 0 HE3 LYS A 7 16.203 -0.806 -14.922 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 17.316 -0.340 -17.197 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 18.279 -0.823 -15.885 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 17.854 -1.947 -17.085 1.00 43.20 H new ATOM 116 N TRP A 8 18.639 -5.713 -12.552 1.00 12.14 N ATOM 117 CA TRP A 8 19.916 -6.411 -12.453 1.00 60.14 C ATOM 118 C TRP A 8 20.177 -6.869 -11.021 1.00 43.13 C ATOM 119 O TRP A 8 21.231 -6.583 -10.450 1.00 71.13 O ATOM 120 CB TRP A 8 21.053 -5.505 -12.926 1.00 3.43 C ATOM 121 CG TRP A 8 20.975 -5.167 -14.385 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.551 -3.989 -14.932 1.00 3.11 C ATOM 123 CD2 TRP A 8 21.330 -6.015 -15.482 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.620 -4.056 -16.302 1.00 62.13 N ATOM 125 CE2 TRP A 8 21.095 -5.288 -16.665 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.825 -7.319 -15.580 1.00 2.53 C ATOM 127 CZ2 TRP A 8 21.338 -5.822 -17.927 1.00 42.03 C ATOM 128 CZ3 TRP A 8 22.065 -7.848 -16.833 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.822 -7.100 -17.993 1.00 64.05 C ATOM 0 H TRP A 8 18.004 -6.094 -13.253 1.00 12.14 H new ATOM 0 HA TRP A 8 19.871 -7.292 -13.094 1.00 60.14 H new ATOM 0 HB2 TRP A 8 21.039 -4.583 -12.345 1.00 3.43 H new ATOM 0 HB3 TRP A 8 22.006 -5.994 -12.724 1.00 3.43 H new ATOM 0 HD1 TRP A 8 20.212 -3.132 -14.370 1.00 3.11 H new ATOM 0 HE1 TRP A 8 20.359 -3.309 -16.945 1.00 62.13 H new ATOM 0 HE3 TRP A 8 22.016 -7.902 -14.691 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 21.151 -5.248 -18.823 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 22.446 -8.855 -16.920 1.00 23.11 H new ATOM 0 HH2 TRP A 8 22.021 -7.541 -18.958 1.00 64.05 H new ATOM 140 N LEU A 9 19.212 -7.578 -10.447 1.00 24.33 N ATOM 141 CA LEU A 9 19.338 -8.076 -9.082 1.00 13.42 C ATOM 142 C LEU A 9 19.213 -9.595 -9.042 1.00 32.14 C ATOM 143 O LEU A 9 20.192 -10.304 -8.811 1.00 32.51 O ATOM 144 CB LEU A 9 18.272 -7.441 -8.187 1.00 64.42 C ATOM 145 CG LEU A 9 18.243 -7.920 -6.735 1.00 13.01 C ATOM 146 CD1 LEU A 9 19.610 -7.750 -6.090 1.00 21.52 C ATOM 147 CD2 LEU A 9 17.181 -7.168 -5.946 1.00 2.10 C ATOM 0 H LEU A 9 18.334 -7.821 -10.905 1.00 24.33 H new ATOM 0 HA LEU A 9 20.326 -7.802 -8.711 1.00 13.42 H new ATOM 0 HB2 LEU A 9 18.420 -6.361 -8.190 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.294 -7.630 -8.631 1.00 64.42 H new ATOM 0 HG LEU A 9 17.989 -8.980 -6.727 1.00 13.01 H new ATOM 0 HD11 LEU A 9 19.571 -8.096 -5.057 1.00 21.52 H new ATOM 0 HD12 LEU A 9 20.347 -8.334 -6.640 1.00 21.52 H new ATOM 0 HD13 LEU A 9 19.893 -6.698 -6.110 1.00 21.52 H new ATOM 0 HD21 LEU A 9 17.175 -7.522 -4.915 1.00 2.10 H new ATOM 0 HD22 LEU A 9 17.403 -6.101 -5.962 1.00 2.10 H new ATOM 0 HD23 LEU A 9 16.203 -7.342 -6.395 1.00 2.10 H new ATOM 159 N SER A 10 18.000 -10.091 -9.273 1.00 45.25 N ATOM 160 CA SER A 10 17.747 -11.527 -9.262 1.00 64.14 C ATOM 161 C SER A 10 16.263 -11.817 -9.471 1.00 64.00 C ATOM 162 O SER A 10 15.425 -11.461 -8.642 1.00 53.42 O ATOM 163 CB SER A 10 18.216 -12.139 -7.941 1.00 54.12 C ATOM 164 OG SER A 10 17.879 -11.308 -6.845 1.00 65.41 O ATOM 0 H SER A 10 17.178 -9.519 -9.470 1.00 45.25 H new ATOM 0 HA SER A 10 18.308 -11.977 -10.081 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.761 -13.121 -7.810 1.00 54.12 H new ATOM 0 HB3 SER A 10 19.295 -12.289 -7.969 1.00 54.12 H new ATOM 0 HG SER A 10 16.950 -11.009 -6.934 1.00 65.41 H new ATOM 170 N CYS A 11 15.946 -12.468 -10.586 1.00 71.34 N ATOM 171 CA CYS A 11 14.566 -12.807 -10.908 1.00 40.34 C ATOM 172 C CYS A 11 14.282 -14.276 -10.605 1.00 4.42 C ATOM 173 O CYS A 11 13.138 -14.724 -10.671 1.00 25.34 O ATOM 174 CB CYS A 11 14.275 -12.513 -12.381 1.00 32.52 C ATOM 175 SG CYS A 11 15.009 -13.714 -13.537 1.00 22.00 S ATOM 0 H CYS A 11 16.628 -12.771 -11.282 1.00 71.34 H new ATOM 0 HA CYS A 11 13.914 -12.193 -10.287 1.00 40.34 H new ATOM 0 HB2 CYS A 11 13.195 -12.494 -12.530 1.00 32.52 H new ATOM 0 HB3 CYS A 11 14.648 -11.518 -12.622 1.00 32.52 H new ATOM 180 N VAL A 12 15.332 -15.019 -10.272 1.00 1.33 N ATOM 181 CA VAL A 12 15.196 -16.436 -9.958 1.00 2.34 C ATOM 182 C VAL A 12 14.050 -16.675 -8.983 1.00 65.54 C ATOM 183 O VAL A 12 13.391 -17.715 -9.027 1.00 52.14 O ATOM 184 CB VAL A 12 16.496 -17.003 -9.355 1.00 70.43 C ATOM 185 CG1 VAL A 12 17.666 -16.779 -10.299 1.00 73.24 C ATOM 186 CG2 VAL A 12 16.769 -16.378 -7.995 1.00 54.01 C ATOM 0 H VAL A 12 16.286 -14.663 -10.213 1.00 1.33 H new ATOM 0 HA VAL A 12 14.984 -16.950 -10.896 1.00 2.34 H new ATOM 0 HB VAL A 12 16.373 -18.077 -9.218 1.00 70.43 H new ATOM 0 HG11 VAL A 12 18.575 -17.186 -9.855 1.00 73.24 H new ATOM 0 HG12 VAL A 12 17.469 -17.279 -11.247 1.00 73.24 H new ATOM 0 HG13 VAL A 12 17.794 -15.711 -10.472 1.00 73.24 H new ATOM 0 HG21 VAL A 12 17.691 -16.790 -7.584 1.00 54.01 H new ATOM 0 HG22 VAL A 12 16.871 -15.298 -8.105 1.00 54.01 H new ATOM 0 HG23 VAL A 12 15.941 -16.597 -7.321 1.00 54.01 H new ATOM 196 N ASP A 13 13.814 -15.707 -8.105 1.00 50.12 N ATOM 197 CA ASP A 13 12.744 -15.812 -7.119 1.00 21.44 C ATOM 198 C ASP A 13 11.403 -15.423 -7.731 1.00 13.52 C ATOM 199 O ASP A 13 10.494 -16.247 -7.836 1.00 20.24 O ATOM 200 CB ASP A 13 13.046 -14.922 -5.912 1.00 4.14 C ATOM 201 CG ASP A 13 13.976 -15.590 -4.919 1.00 12.14 C ATOM 202 OD1 ASP A 13 13.549 -16.567 -4.268 1.00 51.22 O1- ATOM 203 OD2 ASP A 13 15.134 -15.137 -4.794 1.00 63.11 O ATOM 0 H ASP A 13 14.349 -14.840 -8.055 1.00 50.12 H new ATOM 0 HA ASP A 13 12.685 -16.849 -6.790 1.00 21.44 H new ATOM 0 HB2 ASP A 13 13.494 -13.990 -6.255 1.00 4.14 H new ATOM 0 HB3 ASP A 13 12.112 -14.662 -5.413 1.00 4.14 H new ATOM 208 N ARG A 14 11.284 -14.161 -8.133 1.00 34.15 N ATOM 209 CA ARG A 14 10.053 -13.662 -8.732 1.00 11.34 C ATOM 210 C ARG A 14 10.295 -13.196 -10.165 1.00 1.34 C ATOM 211 O ARG A 14 10.814 -12.102 -10.394 1.00 5.14 O ATOM 212 CB ARG A 14 9.485 -12.512 -7.898 1.00 44.02 C ATOM 213 CG ARG A 14 8.555 -12.968 -6.786 1.00 11.43 C ATOM 214 CD ARG A 14 9.277 -13.033 -5.449 1.00 33.34 C ATOM 215 NE ARG A 14 8.423 -13.569 -4.392 1.00 31.23 N ATOM 216 CZ ARG A 14 8.709 -13.476 -3.099 1.00 33.30 C ATOM 217 NH1 ARG A 14 9.820 -12.870 -2.704 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 7.883 -13.990 -2.197 1.00 13.11 N ATOM 0 H ARG A 14 12.026 -13.466 -8.054 1.00 34.15 H new ATOM 0 HA ARG A 14 9.331 -14.478 -8.752 1.00 11.34 H new ATOM 0 HB2 ARG A 14 10.310 -11.949 -7.462 1.00 44.02 H new ATOM 0 HB3 ARG A 14 8.945 -11.830 -8.555 1.00 44.02 H new ATOM 0 HG2 ARG A 14 7.711 -12.283 -6.712 1.00 11.43 H new ATOM 0 HG3 ARG A 14 8.148 -13.950 -7.030 1.00 11.43 H new ATOM 0 HD2 ARG A 14 10.166 -13.655 -5.547 1.00 33.34 H new ATOM 0 HD3 ARG A 14 9.615 -12.035 -5.171 1.00 33.34 H new ATOM 0 HE ARG A 14 7.560 -14.040 -4.662 1.00 31.23 H new ATOM 0 HH11 ARG A 14 10.458 -12.474 -3.394 1.00 64.12 H new ATOM 0 HH12 ARG A 14 10.037 -12.800 -1.710 1.00 64.12 H new ATOM 0 HH21 ARG A 14 7.027 -14.457 -2.497 1.00 13.11 H new ATOM 0 HH22 ARG A 14 8.104 -13.918 -1.204 1.00 13.11 H new ATOM 232 N LYS A 15 9.917 -14.031 -11.125 1.00 52.10 N ATOM 233 CA LYS A 15 10.091 -13.705 -12.536 1.00 21.15 C ATOM 234 C LYS A 15 8.947 -12.831 -13.039 1.00 23.41 C ATOM 235 O LYS A 15 9.150 -11.939 -13.860 1.00 3.31 O ATOM 236 CB LYS A 15 10.173 -14.986 -13.370 1.00 22.05 C ATOM 237 CG LYS A 15 8.939 -15.864 -13.258 1.00 60.24 C ATOM 238 CD LYS A 15 9.105 -17.159 -14.035 1.00 23.34 C ATOM 239 CE LYS A 15 9.119 -16.912 -15.535 1.00 43.34 C ATOM 240 NZ LYS A 15 9.274 -18.178 -16.305 1.00 34.55 N1+ ATOM 0 H LYS A 15 9.488 -14.940 -10.952 1.00 52.10 H new ATOM 0 HA LYS A 15 11.022 -13.149 -12.642 1.00 21.15 H new ATOM 0 HB2 LYS A 15 10.325 -14.720 -14.416 1.00 22.05 H new ATOM 0 HB3 LYS A 15 11.046 -15.559 -13.056 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.746 -16.090 -12.209 1.00 60.24 H new ATOM 0 HG3 LYS A 15 8.070 -15.322 -13.633 1.00 60.24 H new ATOM 0 HD2 LYS A 15 10.033 -17.647 -13.737 1.00 23.34 H new ATOM 0 HD3 LYS A 15 8.292 -17.841 -13.785 1.00 23.34 H new ATOM 0 HE2 LYS A 15 8.193 -16.419 -15.830 1.00 43.34 H new ATOM 0 HE3 LYS A 15 9.935 -16.234 -15.784 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 9.279 -17.967 -17.323 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 10.170 -18.637 -16.042 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 8.482 -18.816 -16.088 1.00 34.55 H new ATOM 254 N ASN A 16 7.744 -13.092 -12.536 1.00 74.22 N ATOM 255 CA ASN A 16 6.567 -12.329 -12.935 1.00 2.32 C ATOM 256 C ASN A 16 6.450 -11.045 -12.117 1.00 61.22 C ATOM 257 O ASN A 16 5.954 -10.029 -12.604 1.00 13.45 O ATOM 258 CB ASN A 16 5.303 -13.173 -12.763 1.00 35.24 C ATOM 259 CG ASN A 16 5.148 -13.701 -11.350 1.00 64.51 C ATOM 260 OD1 ASN A 16 5.704 -14.743 -11.000 1.00 50.32 O ATOM 261 ND2 ASN A 16 4.390 -12.983 -10.529 1.00 31.22 N ATOM 0 H ASN A 16 7.559 -13.826 -11.852 1.00 74.22 H new ATOM 0 HA ASN A 16 6.676 -12.062 -13.986 1.00 2.32 H new ATOM 0 HB2 ASN A 16 4.431 -12.573 -13.021 1.00 35.24 H new ATOM 0 HB3 ASN A 16 5.331 -14.011 -13.460 1.00 35.24 H new ATOM 0 HD21 ASN A 16 4.250 -13.289 -9.566 1.00 31.22 H new ATOM 0 HD22 ASN A 16 3.948 -12.126 -10.861 1.00 31.22 H new ATOM 268 N ASP A 17 6.911 -11.099 -10.872 1.00 63.14 N ATOM 269 CA ASP A 17 6.860 -9.941 -9.987 1.00 4.05 C ATOM 270 C ASP A 17 8.189 -9.193 -9.995 1.00 14.43 C ATOM 271 O ASP A 17 8.594 -8.615 -8.985 1.00 10.22 O ATOM 272 CB ASP A 17 6.514 -10.377 -8.562 1.00 62.44 C ATOM 273 CG ASP A 17 5.025 -10.589 -8.368 1.00 12.13 C ATOM 274 OD1 ASP A 17 4.269 -10.425 -9.347 1.00 64.23 O ATOM 275 OD2 ASP A 17 4.617 -10.919 -7.235 1.00 23.40 O1- ATOM 0 H ASP A 17 7.324 -11.932 -10.453 1.00 63.14 H new ATOM 0 HA ASP A 17 6.083 -9.269 -10.352 1.00 4.05 H new ATOM 0 HB2 ASP A 17 7.043 -11.301 -8.329 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.866 -9.622 -7.859 1.00 62.44 H new ATOM 280 N CYS A 18 8.864 -9.207 -11.140 1.00 22.14 N ATOM 281 CA CYS A 18 10.148 -8.532 -11.279 1.00 12.03 C ATOM 282 C CYS A 18 10.010 -7.037 -11.002 1.00 12.24 C ATOM 283 O CYS A 18 10.491 -6.536 -9.985 1.00 15.22 O ATOM 284 CB CYS A 18 10.713 -8.750 -12.684 1.00 65.22 C ATOM 285 SG CYS A 18 12.104 -9.924 -12.752 1.00 64.10 S ATOM 0 H CYS A 18 8.542 -9.679 -11.985 1.00 22.14 H new ATOM 0 HA CYS A 18 10.835 -8.958 -10.547 1.00 12.03 H new ATOM 0 HB2 CYS A 18 9.915 -9.111 -13.333 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.041 -7.791 -13.085 1.00 65.22 H new ATOM 290 N CYS A 19 9.348 -6.331 -11.912 1.00 52.34 N ATOM 291 CA CYS A 19 9.145 -4.894 -11.768 1.00 50.21 C ATOM 292 C CYS A 19 8.353 -4.335 -12.946 1.00 44.05 C ATOM 293 O CYS A 19 7.814 -5.088 -13.756 1.00 61.25 O ATOM 294 CB CYS A 19 10.491 -4.177 -11.658 1.00 45.44 C ATOM 295 SG CYS A 19 10.568 -2.941 -10.320 1.00 3.21 S ATOM 0 H CYS A 19 8.942 -6.731 -12.758 1.00 52.34 H new ATOM 0 HA CYS A 19 8.574 -4.723 -10.856 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.274 -4.919 -11.499 1.00 45.44 H new ATOM 0 HB3 CYS A 19 10.707 -3.684 -12.606 1.00 45.44 H new ATOM 300 N GLU A 20 8.290 -3.010 -13.034 1.00 0.41 N ATOM 301 CA GLU A 20 7.563 -2.351 -14.113 1.00 21.12 C ATOM 302 C GLU A 20 8.408 -2.295 -15.383 1.00 12.24 C ATOM 303 O GLU A 20 9.427 -1.608 -15.434 1.00 33.41 O ATOM 304 CB GLU A 20 7.158 -0.936 -13.695 1.00 34.22 C ATOM 305 CG GLU A 20 6.315 -0.213 -14.732 1.00 61.45 C ATOM 306 CD GLU A 20 5.753 1.097 -14.216 1.00 22.34 C ATOM 307 OE1 GLU A 20 6.169 1.531 -13.121 1.00 41.52 O ATOM 308 OE2 GLU A 20 4.896 1.689 -14.905 1.00 2.13 O1- ATOM 0 H GLU A 20 8.733 -2.373 -12.372 1.00 0.41 H new ATOM 0 HA GLU A 20 6.665 -2.933 -14.320 1.00 21.12 H new ATOM 0 HB2 GLU A 20 6.602 -0.988 -12.759 1.00 34.22 H new ATOM 0 HB3 GLU A 20 8.058 -0.352 -13.499 1.00 34.22 H new ATOM 0 HG2 GLU A 20 6.921 -0.020 -15.617 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.494 -0.859 -15.042 1.00 61.45 H new ATOM 315 N GLY A 21 7.976 -3.026 -16.406 1.00 40.44 N ATOM 316 CA GLY A 21 8.704 -3.047 -17.662 1.00 52.55 C ATOM 317 C GLY A 21 9.926 -3.942 -17.609 1.00 53.30 C ATOM 318 O GLY A 21 10.864 -3.772 -18.389 1.00 0.22 O ATOM 0 H GLY A 21 7.136 -3.604 -16.388 1.00 40.44 H new ATOM 0 HA2 GLY A 21 8.041 -3.389 -18.457 1.00 52.55 H new ATOM 0 HA3 GLY A 21 9.011 -2.033 -17.917 1.00 52.55 H new ATOM 322 N LEU A 22 9.918 -4.898 -16.686 1.00 13.10 N ATOM 323 CA LEU A 22 11.035 -5.823 -16.533 1.00 41.51 C ATOM 324 C LEU A 22 10.574 -7.267 -16.705 1.00 64.04 C ATOM 325 O LEU A 22 9.424 -7.599 -16.420 1.00 31.15 O ATOM 326 CB LEU A 22 11.687 -5.643 -15.160 1.00 20.40 C ATOM 327 CG LEU A 22 12.330 -4.282 -14.896 1.00 3.03 C ATOM 328 CD1 LEU A 22 13.068 -4.290 -13.566 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.274 -3.909 -16.029 1.00 73.44 C ATOM 0 H LEU A 22 9.150 -5.052 -16.033 1.00 13.10 H new ATOM 0 HA LEU A 22 11.768 -5.601 -17.309 1.00 41.51 H new ATOM 0 HB2 LEU A 22 10.931 -5.820 -14.395 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.449 -6.412 -15.038 1.00 20.40 H new ATOM 0 HG LEU A 22 11.540 -3.532 -14.846 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.520 -3.313 -13.395 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.366 -4.512 -12.762 1.00 13.13 H new ATOM 0 HD13 LEU A 22 13.848 -5.051 -13.587 1.00 13.13 H new ATOM 0 HD21 LEU A 22 13.723 -2.937 -15.824 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.059 -4.661 -16.111 1.00 73.44 H new ATOM 0 HD23 LEU A 22 12.718 -3.862 -16.965 1.00 73.44 H new ATOM 341 N GLU A 23 11.481 -8.121 -17.170 1.00 73.11 N ATOM 342 CA GLU A 23 11.166 -9.530 -17.377 1.00 72.50 C ATOM 343 C GLU A 23 12.361 -10.411 -17.027 1.00 73.15 C ATOM 344 O GLU A 23 13.514 -10.025 -17.229 1.00 53.25 O ATOM 345 CB GLU A 23 10.748 -9.773 -18.830 1.00 42.13 C ATOM 346 CG GLU A 23 11.908 -9.744 -19.811 1.00 54.44 C ATOM 347 CD GLU A 23 11.475 -10.038 -21.233 1.00 41.24 C ATOM 348 OE1 GLU A 23 10.538 -10.844 -21.416 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 12.074 -9.462 -22.166 1.00 62.21 O ATOM 0 H GLU A 23 12.438 -7.862 -17.410 1.00 73.11 H new ATOM 0 HA GLU A 23 10.338 -9.792 -16.719 1.00 72.50 H new ATOM 0 HB2 GLU A 23 10.249 -10.740 -18.899 1.00 42.13 H new ATOM 0 HB3 GLU A 23 10.019 -9.017 -19.121 1.00 42.13 H new ATOM 0 HG2 GLU A 23 12.385 -8.765 -19.775 1.00 54.44 H new ATOM 0 HG3 GLU A 23 12.657 -10.474 -19.505 1.00 54.44 H new ATOM 356 N CYS A 24 12.080 -11.598 -16.500 1.00 3.15 N ATOM 357 CA CYS A 24 13.129 -12.535 -16.120 1.00 43.32 C ATOM 358 C CYS A 24 13.787 -13.145 -17.353 1.00 13.33 C ATOM 359 O CYS A 24 13.106 -13.550 -18.297 1.00 71.04 O ATOM 360 CB CYS A 24 12.556 -13.643 -15.233 1.00 63.05 C ATOM 361 SG CYS A 24 13.791 -14.857 -14.668 1.00 51.21 S ATOM 0 H CYS A 24 11.133 -11.934 -16.326 1.00 3.15 H new ATOM 0 HA CYS A 24 13.886 -11.986 -15.560 1.00 43.32 H new ATOM 0 HB2 CYS A 24 12.084 -13.189 -14.362 1.00 63.05 H new ATOM 0 HB3 CYS A 24 11.774 -14.166 -15.783 1.00 63.05 H new ATOM 366 N TYR A 25 15.114 -13.207 -17.340 1.00 42.15 N ATOM 367 CA TYR A 25 15.865 -13.765 -18.459 1.00 43.13 C ATOM 368 C TYR A 25 16.184 -15.238 -18.219 1.00 24.34 C ATOM 369 O TYR A 25 16.350 -15.672 -17.079 1.00 2.23 O ATOM 370 CB TYR A 25 17.159 -12.980 -18.675 1.00 24.23 C ATOM 371 CG TYR A 25 17.721 -13.110 -20.072 1.00 72.44 C ATOM 372 CD1 TYR A 25 17.172 -12.396 -21.131 1.00 1.13 C ATOM 373 CD2 TYR A 25 18.798 -13.947 -20.335 1.00 73.43 C ATOM 374 CE1 TYR A 25 17.682 -12.511 -22.410 1.00 40.22 C ATOM 375 CE2 TYR A 25 19.314 -14.068 -21.610 1.00 20.10 C ATOM 376 CZ TYR A 25 18.752 -13.348 -22.645 1.00 72.10 C ATOM 377 OH TYR A 25 19.264 -13.467 -23.917 1.00 42.01 O ATOM 0 H TYR A 25 15.692 -12.878 -16.567 1.00 42.15 H new ATOM 0 HA TYR A 25 15.247 -13.686 -19.354 1.00 43.13 H new ATOM 0 HB2 TYR A 25 16.975 -11.927 -18.463 1.00 24.23 H new ATOM 0 HB3 TYR A 25 17.906 -13.323 -17.959 1.00 24.23 H new ATOM 0 HD1 TYR A 25 16.333 -11.740 -20.951 1.00 1.13 H new ATOM 0 HD2 TYR A 25 19.239 -14.513 -19.528 1.00 73.43 H new ATOM 0 HE1 TYR A 25 17.245 -11.948 -23.221 1.00 40.22 H new ATOM 0 HE2 TYR A 25 20.153 -14.722 -21.796 1.00 20.10 H new ATOM 0 HH TYR A 25 20.016 -14.095 -23.910 1.00 42.01 H new ATOM 520 N VAL A 33 18.565 -12.520 -13.466 1.00 62.34 N ATOM 521 CA VAL A 33 18.201 -11.237 -12.874 1.00 22.01 C ATOM 522 C VAL A 33 17.173 -10.509 -13.733 1.00 53.22 C ATOM 523 O VAL A 33 16.991 -10.829 -14.908 1.00 65.03 O ATOM 524 CB VAL A 33 19.435 -10.333 -12.693 1.00 32.31 C ATOM 525 CG1 VAL A 33 20.604 -11.131 -12.133 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.812 -9.675 -14.011 1.00 64.44 C ATOM 0 HA VAL A 33 17.769 -11.449 -11.896 1.00 22.01 H new ATOM 0 HB VAL A 33 19.186 -9.548 -11.979 1.00 32.31 H new ATOM 0 HG11 VAL A 33 21.467 -10.476 -12.012 1.00 3.23 H new ATOM 0 HG12 VAL A 33 20.328 -11.550 -11.165 1.00 3.23 H new ATOM 0 HG13 VAL A 33 20.855 -11.939 -12.820 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.686 -9.040 -13.864 1.00 64.44 H new ATOM 0 HG22 VAL A 33 20.042 -10.444 -14.749 1.00 64.44 H new ATOM 0 HG23 VAL A 33 18.979 -9.069 -14.366 1.00 64.44 H new ATOM 536 N CYS A 34 16.504 -9.527 -13.138 1.00 44.23 N ATOM 537 CA CYS A 34 15.493 -8.751 -13.846 1.00 2.34 C ATOM 538 C CYS A 34 16.133 -7.882 -14.925 1.00 74.42 C ATOM 539 O CYS A 34 17.070 -7.131 -14.658 1.00 63.45 O ATOM 540 CB CYS A 34 14.713 -7.874 -12.865 1.00 12.11 C ATOM 541 SG CYS A 34 13.498 -8.785 -11.858 1.00 33.54 S ATOM 0 H CYS A 34 16.644 -9.250 -12.166 1.00 44.23 H new ATOM 0 HA CYS A 34 14.805 -9.448 -14.325 1.00 2.34 H new ATOM 0 HB2 CYS A 34 15.418 -7.375 -12.201 1.00 12.11 H new ATOM 0 HB3 CYS A 34 14.195 -7.095 -13.424 1.00 12.11 H new ATOM 546 N VAL A 35 15.617 -7.989 -16.147 1.00 52.22 N ATOM 547 CA VAL A 35 16.135 -7.213 -17.266 1.00 73.22 C ATOM 548 C VAL A 35 15.022 -6.432 -17.956 1.00 34.14 C ATOM 549 O VAL A 35 13.847 -6.792 -17.892 1.00 74.20 O ATOM 550 CB VAL A 35 16.832 -8.116 -18.301 1.00 22.11 C ATOM 551 CG1 VAL A 35 18.203 -8.543 -17.799 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.969 -9.329 -18.615 1.00 13.23 C ATOM 0 H VAL A 35 14.841 -8.606 -16.385 1.00 52.22 H new ATOM 0 HA VAL A 35 16.864 -6.514 -16.855 1.00 73.22 H new ATOM 0 HB VAL A 35 16.969 -7.547 -19.221 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.681 -9.180 -18.543 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.819 -7.660 -17.628 1.00 55.34 H new ATOM 0 HG13 VAL A 35 18.093 -9.095 -16.865 1.00 55.34 H new ATOM 0 HG21 VAL A 35 16.476 -9.956 -19.348 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.800 -9.901 -17.703 1.00 13.23 H new ATOM 0 HG23 VAL A 35 15.012 -9.000 -19.020 1.00 13.23 H new ATOM 562 N PRO A 36 15.399 -5.338 -18.633 1.00 14.42 N ATOM 563 CA PRO A 36 14.447 -4.483 -19.350 1.00 15.12 C ATOM 564 C PRO A 36 13.870 -5.167 -20.584 1.00 33.54 C ATOM 565 O PRO A 36 14.580 -5.868 -21.306 1.00 61.25 O ATOM 566 CB PRO A 36 15.292 -3.273 -19.755 1.00 24.35 C ATOM 567 CG PRO A 36 16.689 -3.788 -19.813 1.00 33.43 C ATOM 568 CD PRO A 36 16.783 -4.849 -18.751 1.00 44.32 C ATOM 0 HA PRO A 36 13.583 -4.230 -18.735 1.00 15.12 H new ATOM 0 HB2 PRO A 36 14.977 -2.875 -20.719 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.198 -2.464 -19.030 1.00 24.35 H new ATOM 0 HG2 PRO A 36 16.913 -4.200 -20.797 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.408 -2.989 -19.631 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.468 -5.647 -19.039 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.147 -4.442 -17.808 1.00 44.32 H new ATOM 576 N ILE A 37 12.579 -4.959 -20.821 1.00 43.04 N ATOM 577 CA ILE A 37 11.908 -5.556 -21.970 1.00 30.13 C ATOM 578 C ILE A 37 11.997 -4.647 -23.191 1.00 62.14 C ATOM 579 O ILE A 37 11.738 -3.444 -23.121 1.00 13.55 O ATOM 580 CB ILE A 37 10.426 -5.848 -21.667 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.305 -6.807 -20.482 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.739 -6.425 -22.896 1.00 52.54 C ATOM 583 CD1 ILE A 37 9.058 -6.589 -19.654 1.00 30.21 C ATOM 0 H ILE A 37 11.977 -4.382 -20.233 1.00 43.04 H new ATOM 0 HA ILE A 37 12.419 -6.495 -22.182 1.00 30.13 H new ATOM 0 HB ILE A 37 9.932 -4.913 -21.404 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.311 -7.832 -20.852 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.180 -6.694 -19.843 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.693 -6.626 -22.667 1.00 52.54 H new ATOM 0 HG22 ILE A 37 9.800 -5.710 -23.716 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.232 -7.353 -23.186 1.00 52.54 H new ATOM 0 HD11 ILE A 37 9.038 -7.304 -18.831 1.00 30.21 H new ATOM 0 HD12 ILE A 37 9.060 -5.575 -19.254 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.177 -6.731 -20.279 1.00 30.21 H new ATOM 595 N PRO A 38 12.370 -5.232 -24.338 1.00 44.01 N ATOM 596 CA PRO A 38 12.499 -4.493 -25.598 1.00 45.20 C ATOM 597 C PRO A 38 11.148 -4.047 -26.149 1.00 54.33 C ATOM 598 O PRO A 38 10.189 -4.818 -26.168 1.00 60.25 O ATOM 599 CB PRO A 38 13.152 -5.509 -26.540 1.00 73.53 C ATOM 600 CG PRO A 38 12.770 -6.838 -25.986 1.00 4.32 C ATOM 601 CD PRO A 38 12.693 -6.659 -24.495 1.00 74.43 C ATOM 0 HA PRO A 38 13.073 -3.575 -25.475 1.00 45.20 H new ATOM 0 HB2 PRO A 38 12.794 -5.388 -27.562 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.235 -5.387 -26.565 1.00 73.53 H new ATOM 0 HG2 PRO A 38 11.813 -7.168 -26.389 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.506 -7.597 -26.250 1.00 4.32 H new ATOM 0 HD2 PRO A 38 11.926 -7.295 -24.053 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.636 -6.913 -24.011 1.00 74.43 H new ATOM 609 N GLY A 39 11.081 -2.798 -26.599 1.00 4.32 N ATOM 610 CA GLY A 39 9.844 -2.272 -27.146 1.00 65.10 C ATOM 611 C GLY A 39 8.784 -2.061 -26.083 1.00 13.00 C ATOM 612 O GLY A 39 7.627 -1.776 -26.396 1.00 24.44 O ATOM 0 H GLY A 39 11.861 -2.141 -26.595 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.045 -1.325 -27.647 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.464 -2.958 -27.903 1.00 65.10 H new ATOM 616 N PHE A 40 9.177 -2.204 -24.821 1.00 1.42 N ATOM 617 CA PHE A 40 8.251 -2.029 -23.708 1.00 63.23 C ATOM 618 C PHE A 40 7.672 -0.618 -23.699 1.00 75.24 C ATOM 619 O PHE A 40 8.346 0.346 -24.061 1.00 4.41 O ATOM 620 CB PHE A 40 8.958 -2.311 -22.381 1.00 21.42 C ATOM 621 CG PHE A 40 8.237 -1.752 -21.187 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.053 -2.322 -20.748 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.744 -0.659 -20.504 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.387 -1.810 -19.650 1.00 25.44 C ATOM 625 CE2 PHE A 40 8.083 -0.142 -19.405 1.00 1.00 C ATOM 626 CZ PHE A 40 6.903 -0.720 -18.977 1.00 62.30 C ATOM 0 H PHE A 40 10.130 -2.440 -24.544 1.00 1.42 H new ATOM 0 HA PHE A 40 7.432 -2.737 -23.834 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.067 -3.389 -22.258 1.00 21.42 H new ATOM 0 HB3 PHE A 40 9.963 -1.891 -22.418 1.00 21.42 H new ATOM 0 HD1 PHE A 40 6.646 -3.176 -21.269 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.667 -0.205 -20.834 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.464 -2.262 -19.319 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.488 0.712 -18.882 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.385 -0.320 -18.118 1.00 62.30 H new ATOM 636 N CYS A 41 6.414 -0.505 -23.283 1.00 41.12 N ATOM 637 CA CYS A 41 5.741 0.787 -23.227 1.00 52.51 C ATOM 638 C CYS A 41 4.590 0.758 -22.225 1.00 43.12 C ATOM 639 O CYS A 41 4.426 -0.208 -21.480 1.00 21.44 O ATOM 640 CB CYS A 41 5.216 1.173 -24.611 1.00 65.44 C ATOM 641 SG CYS A 41 3.774 0.204 -25.158 1.00 51.34 S ATOM 0 H CYS A 41 5.841 -1.293 -22.980 1.00 41.12 H new ATOM 0 HA CYS A 41 6.466 1.532 -22.900 1.00 52.51 H new ATOM 0 HB2 CYS A 41 4.948 2.230 -24.604 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.018 1.052 -25.339 1.00 65.44 H new ATOM 646 N LEU A 42 3.794 1.822 -22.215 1.00 12.45 N ATOM 647 CA LEU A 42 2.657 1.918 -21.306 1.00 22.41 C ATOM 648 C LEU A 42 1.369 2.197 -22.073 1.00 51.03 C ATOM 649 O LEU A 42 1.389 2.404 -23.287 1.00 23.33 O ATOM 650 CB LEU A 42 2.898 3.021 -20.273 1.00 3.12 C ATOM 651 CG LEU A 42 4.300 3.078 -19.666 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.445 4.298 -18.770 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.596 1.804 -18.888 1.00 64.35 C ATOM 0 H LEU A 42 3.915 2.630 -22.826 1.00 12.45 H new ATOM 0 HA LEU A 42 2.552 0.963 -20.792 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.688 3.982 -20.742 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.178 2.897 -19.464 1.00 3.12 H new ATOM 0 HG LEU A 42 5.023 3.161 -20.477 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.449 4.321 -18.347 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.277 5.202 -19.356 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.713 4.247 -17.964 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.598 1.862 -18.463 1.00 64.35 H new ATOM 0 HD22 LEU A 42 3.867 1.690 -18.085 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.535 0.946 -19.558 1.00 64.35 H new ATOM 665 N VAL A 43 0.250 2.203 -21.357 1.00 43.30 N ATOM 666 CA VAL A 43 -1.048 2.460 -21.969 1.00 31.01 C ATOM 667 C VAL A 43 -1.681 3.728 -21.407 1.00 54.02 C ATOM 668 O VAL A 43 -1.073 4.433 -20.601 1.00 1.44 O ATOM 669 CB VAL A 43 -2.015 1.279 -21.754 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.539 0.054 -22.520 1.00 24.03 C ATOM 671 CG2 VAL A 43 -2.155 0.970 -20.271 1.00 2.01 C ATOM 0 H VAL A 43 0.216 2.033 -20.352 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.873 2.587 -23.037 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.996 1.559 -22.138 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -2.234 -0.770 -22.357 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.494 0.285 -23.584 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.548 -0.232 -22.169 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.841 0.134 -20.137 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -1.180 0.709 -19.860 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.545 1.846 -19.752 1.00 2.01 H new ATOM 681 N LYS A 44 -2.905 4.012 -21.836 1.00 2.34 N ATOM 682 CA LYS A 44 -3.623 5.195 -21.375 1.00 53.21 C ATOM 683 C LYS A 44 -4.288 4.936 -20.027 1.00 52.14 C ATOM 684 O LYS A 44 -4.990 5.797 -19.495 1.00 22.22 O ATOM 685 CB LYS A 44 -4.676 5.611 -22.404 1.00 61.32 C ATOM 686 CG LYS A 44 -5.781 4.587 -22.592 1.00 71.24 C ATOM 687 CD LYS A 44 -5.672 3.890 -23.937 1.00 71.12 C ATOM 688 CE LYS A 44 -7.008 3.307 -24.373 1.00 11.52 C ATOM 689 NZ LYS A 44 -7.917 4.351 -24.922 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.422 3.439 -22.503 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.902 6.004 -21.255 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -5.119 6.558 -22.096 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.186 5.785 -23.362 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.733 3.847 -21.793 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.751 5.078 -22.513 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -5.321 4.598 -24.687 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.929 3.095 -23.877 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -6.840 2.539 -25.128 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.486 2.820 -23.523 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -8.905 4.059 -24.783 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -7.749 5.251 -24.429 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -7.732 4.473 -25.938 1.00 43.31 H new ATOM 703 N TRP A 45 -4.062 3.748 -19.479 1.00 61.52 N ATOM 704 CA TRP A 45 -4.638 3.377 -18.192 1.00 74.50 C ATOM 705 C TRP A 45 -3.551 2.959 -17.208 1.00 42.02 C ATOM 706 O TRP A 45 -3.828 2.308 -16.201 1.00 73.52 O ATOM 707 CB TRP A 45 -5.647 2.242 -18.370 1.00 42.20 C ATOM 708 CG TRP A 45 -6.827 2.621 -19.212 1.00 43.15 C ATOM 709 CD1 TRP A 45 -7.135 2.144 -20.453 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.855 3.559 -18.874 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.294 2.729 -20.908 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.755 3.600 -19.957 1.00 25.41 C ATOM 713 CE3 TRP A 45 -8.104 4.366 -17.760 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.882 4.418 -19.957 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -9.224 5.177 -17.763 1.00 34.23 C ATOM 716 CH2 TRP A 45 -10.101 5.198 -18.855 1.00 24.53 C ATOM 0 H TRP A 45 -3.484 3.025 -19.906 1.00 61.52 H new ATOM 0 HA TRP A 45 -5.151 4.249 -17.787 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -5.145 1.388 -18.824 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -5.998 1.921 -17.389 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.554 1.414 -20.998 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.738 2.544 -21.808 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.434 4.356 -16.913 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.560 4.436 -20.798 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.426 5.805 -16.908 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -10.967 5.843 -18.826 1.00 24.53 H new ATOM 727 N LYS A 46 -2.313 3.338 -17.506 1.00 42.21 N ATOM 728 CA LYS A 46 -1.183 3.003 -16.647 1.00 51.21 C ATOM 729 C LYS A 46 -0.549 4.263 -16.066 1.00 0.41 C ATOM 730 O LYS A 46 -0.529 5.311 -16.710 1.00 73.52 O ATOM 731 CB LYS A 46 -0.137 2.209 -17.432 1.00 62.45 C ATOM 732 CG LYS A 46 -0.469 0.733 -17.564 1.00 61.44 C ATOM 733 CD LYS A 46 0.363 -0.113 -16.615 1.00 44.12 C ATOM 734 CE LYS A 46 0.803 -1.415 -17.267 1.00 21.31 C ATOM 735 NZ LYS A 46 1.496 -2.313 -16.302 1.00 41.31 N1+ ATOM 0 H LYS A 46 -2.066 3.877 -18.336 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.553 2.391 -15.824 1.00 51.21 H new ATOM 0 HB2 LYS A 46 -0.037 2.641 -18.428 1.00 62.45 H new ATOM 0 HB3 LYS A 46 0.830 2.313 -16.941 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.528 0.578 -17.358 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.293 0.410 -18.590 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.240 0.451 -16.298 1.00 44.12 H new ATOM 0 HD3 LYS A 46 -0.217 -0.332 -15.718 1.00 44.12 H new ATOM 0 HE2 LYS A 46 -0.067 -1.927 -17.679 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.469 -1.196 -18.102 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 1.780 -3.189 -16.785 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 2.340 -1.835 -15.928 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 0.852 -2.543 -15.518 1.00 41.31 H new ATOM 749 N GLN A 47 -0.032 4.153 -14.847 1.00 64.53 N ATOM 750 CA GLN A 47 0.603 5.284 -14.181 1.00 74.13 C ATOM 751 C GLN A 47 1.714 5.870 -15.046 1.00 13.14 C ATOM 752 O GLN A 47 2.475 5.139 -15.680 1.00 23.10 O ATOM 753 CB GLN A 47 1.168 4.853 -12.826 1.00 24.11 C ATOM 754 CG GLN A 47 0.349 5.340 -11.643 1.00 62.21 C ATOM 755 CD GLN A 47 0.428 4.404 -10.453 1.00 72.54 C ATOM 756 OE1 GLN A 47 1.383 3.638 -10.313 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.577 4.460 -9.587 1.00 45.00 N ATOM 0 H GLN A 47 -0.040 3.292 -14.300 1.00 64.53 H new ATOM 0 HA GLN A 47 -0.153 6.053 -14.023 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.224 3.765 -12.795 1.00 24.11 H new ATOM 0 HB3 GLN A 47 2.187 5.228 -12.731 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.699 6.329 -11.346 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.692 5.448 -11.947 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -1.348 5.109 -9.742 1.00 45.00 H new ATOM 0 HE22 GLN A 47 -0.578 3.854 -8.767 1.00 45.00 H new ATOM 766 N CYS A 48 1.802 7.196 -15.068 1.00 31.24 N ATOM 767 CA CYS A 48 2.819 7.883 -15.855 1.00 22.31 C ATOM 768 C CYS A 48 3.967 8.355 -14.967 1.00 55.30 C ATOM 769 O CYS A 48 5.071 8.610 -15.448 1.00 50.32 O ATOM 770 CB CYS A 48 2.205 9.076 -16.591 1.00 73.10 C ATOM 771 SG CYS A 48 1.930 10.538 -15.539 1.00 25.31 S ATOM 0 H CYS A 48 1.181 7.816 -14.549 1.00 31.24 H new ATOM 0 HA CYS A 48 3.215 7.178 -16.586 1.00 22.31 H new ATOM 0 HB2 CYS A 48 2.858 9.354 -17.418 1.00 73.10 H new ATOM 0 HB3 CYS A 48 1.253 8.770 -17.026 1.00 73.10 H new ATOM 776 N ASP A 49 3.697 8.469 -13.672 1.00 45.13 N ATOM 777 CA ASP A 49 4.707 8.909 -12.717 1.00 34.44 C ATOM 778 C ASP A 49 5.989 8.096 -12.869 1.00 31.03 C ATOM 779 O ASP A 49 5.995 6.882 -12.666 1.00 25.13 O ATOM 780 CB ASP A 49 4.176 8.784 -11.287 1.00 20.02 C ATOM 781 CG ASP A 49 5.026 9.543 -10.287 1.00 23.14 C ATOM 782 OD1 ASP A 49 6.100 10.044 -10.680 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 4.617 9.635 -9.110 1.00 41.44 O ATOM 0 H ASP A 49 2.787 8.263 -13.259 1.00 45.13 H new ATOM 0 HA ASP A 49 4.935 9.955 -12.922 1.00 34.44 H new ATOM 0 HB2 ASP A 49 3.153 9.158 -11.248 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.142 7.731 -11.006 1.00 20.02 H new ATOM 788 N GLY A 50 7.075 8.774 -13.229 1.00 64.44 N ATOM 789 CA GLY A 50 8.347 8.099 -13.404 1.00 42.12 C ATOM 790 C GLY A 50 8.548 7.598 -14.820 1.00 40.31 C ATOM 791 O GLY A 50 9.675 7.551 -15.315 1.00 15.21 O ATOM 0 H GLY A 50 7.096 9.779 -13.402 1.00 64.44 H new ATOM 0 HA2 GLY A 50 9.156 8.782 -13.146 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.407 7.258 -12.713 1.00 42.12 H new ATOM 795 N ARG A 51 7.454 7.221 -15.473 1.00 1.11 N ATOM 796 CA ARG A 51 7.516 6.717 -16.840 1.00 3.05 C ATOM 797 C ARG A 51 6.858 7.695 -17.810 1.00 2.25 C ATOM 798 O ARG A 51 6.162 7.288 -18.738 1.00 3.34 O ATOM 799 CB ARG A 51 6.833 5.352 -16.934 1.00 51.11 C ATOM 800 CG ARG A 51 7.321 4.354 -15.897 1.00 20.31 C ATOM 801 CD ARG A 51 8.830 4.174 -15.965 1.00 11.03 C ATOM 802 NE ARG A 51 9.263 2.933 -15.327 1.00 71.21 N ATOM 803 CZ ARG A 51 9.237 2.735 -14.013 1.00 71.51 C ATOM 804 NH1 ARG A 51 8.802 3.692 -13.203 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 9.647 1.580 -13.507 1.00 71.12 N ATOM 0 H ARG A 51 6.514 7.255 -15.078 1.00 1.11 H new ATOM 0 HA ARG A 51 8.565 6.610 -17.114 1.00 3.05 H new ATOM 0 HB2 ARG A 51 5.757 5.485 -16.820 1.00 51.11 H new ATOM 0 HB3 ARG A 51 6.999 4.940 -17.929 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.039 4.695 -14.901 1.00 20.31 H new ATOM 0 HG3 ARG A 51 6.831 3.393 -16.056 1.00 20.31 H new ATOM 0 HD2 ARG A 51 9.149 4.176 -17.007 1.00 11.03 H new ATOM 0 HD3 ARG A 51 9.318 5.020 -15.481 1.00 11.03 H new ATOM 0 HE ARG A 51 9.604 2.178 -15.922 1.00 71.21 H new ATOM 0 HH11 ARG A 51 8.487 4.582 -13.588 1.00 5.32 H new ATOM 0 HH12 ARG A 51 8.783 3.537 -12.195 1.00 5.32 H new ATOM 0 HH21 ARG A 51 9.983 0.842 -14.126 1.00 71.12 H new ATOM 0 HH22 ARG A 51 9.627 1.429 -12.498 1.00 71.12 H new ATOM 819 N GLU A 52 7.084 8.986 -17.585 1.00 24.42 N ATOM 820 CA GLU A 52 6.512 10.021 -18.438 1.00 31.15 C ATOM 821 C GLU A 52 7.100 9.953 -19.844 1.00 45.14 C ATOM 822 O GLU A 52 6.572 10.553 -20.780 1.00 54.45 O ATOM 823 CB GLU A 52 6.760 11.405 -17.835 1.00 70.10 C ATOM 824 CG GLU A 52 8.219 11.825 -17.858 1.00 13.21 C ATOM 825 CD GLU A 52 8.508 12.980 -16.918 1.00 41.43 C ATOM 826 OE1 GLU A 52 8.105 14.119 -17.236 1.00 61.42 O ATOM 827 OE2 GLU A 52 9.138 12.746 -15.866 1.00 51.44 O1- ATOM 0 H GLU A 52 7.659 9.339 -16.820 1.00 24.42 H new ATOM 0 HA GLU A 52 5.438 9.849 -18.504 1.00 31.15 H new ATOM 0 HB2 GLU A 52 6.170 12.141 -18.381 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.405 11.412 -16.805 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.843 10.974 -17.585 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.495 12.110 -18.873 1.00 13.21 H new ATOM 834 N ARG A 53 8.200 9.218 -19.985 1.00 4.13 N ATOM 835 CA ARG A 53 8.861 9.073 -21.276 1.00 53.25 C ATOM 836 C ARG A 53 9.020 7.601 -21.643 1.00 61.40 C ATOM 837 O ARG A 53 9.916 7.233 -22.402 1.00 72.20 O ATOM 838 CB ARG A 53 10.232 9.754 -21.249 1.00 72.43 C ATOM 839 CG ARG A 53 10.195 11.178 -20.720 1.00 65.33 C ATOM 840 CD ARG A 53 11.339 12.009 -21.279 1.00 3.24 C ATOM 841 NE ARG A 53 11.010 13.431 -21.326 1.00 34.41 N ATOM 842 CZ ARG A 53 11.903 14.385 -21.571 1.00 52.53 C ATOM 843 NH1 ARG A 53 13.171 14.068 -21.790 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 11.526 15.656 -21.597 1.00 14.35 N ATOM 0 H ARG A 53 8.651 8.715 -19.221 1.00 4.13 H new ATOM 0 HA ARG A 53 8.238 9.553 -22.031 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.909 9.164 -20.632 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.645 9.761 -22.258 1.00 72.43 H new ATOM 0 HG2 ARG A 53 9.244 11.641 -20.984 1.00 65.33 H new ATOM 0 HG3 ARG A 53 10.251 11.165 -19.632 1.00 65.33 H new ATOM 0 HD2 ARG A 53 12.227 11.863 -20.665 1.00 3.24 H new ATOM 0 HD3 ARG A 53 11.584 11.660 -22.282 1.00 3.24 H new ATOM 0 HE ARG A 53 10.042 13.707 -21.162 1.00 34.41 H new ATOM 0 HH11 ARG A 53 13.463 13.091 -21.771 1.00 75.13 H new ATOM 0 HH12 ARG A 53 13.855 14.801 -21.978 1.00 75.13 H new ATOM 0 HH21 ARG A 53 10.551 15.902 -21.429 1.00 14.35 H new ATOM 0 HH22 ARG A 53 12.211 16.388 -21.785 1.00 14.35 H new ATOM 858 N ASP A 54 8.143 6.763 -21.100 1.00 54.44 N ATOM 859 CA ASP A 54 8.184 5.331 -21.371 1.00 31.21 C ATOM 860 C ASP A 54 6.905 4.872 -22.065 1.00 61.13 C ATOM 861 O ASP A 54 6.884 3.834 -22.727 1.00 60.01 O ATOM 862 CB ASP A 54 8.383 4.550 -20.072 1.00 61.24 C ATOM 863 CG ASP A 54 9.312 3.365 -20.245 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.402 2.841 -21.375 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 9.950 2.963 -19.250 1.00 42.13 O ATOM 0 H ASP A 54 7.395 7.051 -20.469 1.00 54.44 H new ATOM 0 HA ASP A 54 9.026 5.136 -22.035 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.787 5.216 -19.309 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.416 4.200 -19.710 1.00 61.24 H new ATOM 870 N CYS A 55 5.841 5.652 -21.908 1.00 51.44 N ATOM 871 CA CYS A 55 4.557 5.327 -22.517 1.00 52.31 C ATOM 872 C CYS A 55 4.720 5.038 -24.007 1.00 63.35 C ATOM 873 O CYS A 55 5.751 5.352 -24.603 1.00 61.14 O ATOM 874 CB CYS A 55 3.567 6.475 -22.314 1.00 15.01 C ATOM 875 SG CYS A 55 3.338 6.961 -20.574 1.00 50.34 S ATOM 0 H CYS A 55 5.843 6.515 -21.364 1.00 51.44 H new ATOM 0 HA CYS A 55 4.169 4.432 -22.031 1.00 52.31 H new ATOM 0 HB2 CYS A 55 3.911 7.341 -22.880 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.602 6.186 -22.729 1.00 15.01 H new ATOM 880 N CYS A 56 3.694 4.437 -24.602 1.00 32.14 N ATOM 881 CA CYS A 56 3.722 4.104 -26.021 1.00 3.14 C ATOM 882 C CYS A 56 3.725 5.369 -26.877 1.00 52.12 C ATOM 883 O CYS A 56 3.703 6.483 -26.355 1.00 1.22 O ATOM 884 CB CYS A 56 2.519 3.231 -26.386 1.00 72.45 C ATOM 885 SG CYS A 56 2.869 1.443 -26.376 1.00 3.31 S ATOM 0 H CYS A 56 2.834 4.171 -24.123 1.00 32.14 H new ATOM 0 HA CYS A 56 4.639 3.549 -26.220 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.709 3.436 -25.686 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.164 3.516 -27.377 1.00 72.45 H new ATOM 890 N ALA A 57 3.750 5.186 -28.193 1.00 24.11 N ATOM 891 CA ALA A 57 3.753 6.311 -29.119 1.00 42.23 C ATOM 892 C ALA A 57 2.392 6.998 -29.154 1.00 72.42 C ATOM 893 O ALA A 57 1.373 6.365 -29.428 1.00 32.44 O ATOM 894 CB ALA A 57 4.146 5.845 -30.514 1.00 3.21 C ATOM 0 H ALA A 57 3.768 4.270 -28.641 1.00 24.11 H new ATOM 0 HA ALA A 57 4.488 7.036 -28.768 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.144 6.696 -31.196 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.143 5.406 -30.484 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.432 5.099 -30.863 1.00 3.21 H new ATOM 900 N GLY A 58 2.382 8.297 -28.873 1.00 45.51 N ATOM 901 CA GLY A 58 1.139 9.047 -28.876 1.00 33.35 C ATOM 902 C GLY A 58 0.630 9.332 -27.477 1.00 32.21 C ATOM 903 O GLY A 58 -0.200 10.221 -27.280 1.00 4.20 O ATOM 0 H GLY A 58 3.212 8.844 -28.643 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.288 9.989 -29.404 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.383 8.489 -29.428 1.00 33.35 H new ATOM 907 N LEU A 59 1.126 8.577 -26.504 1.00 62.12 N ATOM 908 CA LEU A 59 0.715 8.750 -25.115 1.00 12.44 C ATOM 909 C LEU A 59 1.501 9.877 -24.451 1.00 51.41 C ATOM 910 O LEU A 59 2.447 10.409 -25.030 1.00 13.31 O ATOM 911 CB LEU A 59 0.912 7.448 -24.337 1.00 0.22 C ATOM 912 CG LEU A 59 -0.135 6.360 -24.574 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.186 5.122 -23.752 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.527 6.877 -24.241 1.00 50.20 C ATOM 0 H LEU A 59 1.814 7.838 -26.651 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.342 9.014 -25.105 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.892 7.042 -24.589 1.00 0.22 H new ATOM 0 HB3 LEU A 59 0.928 7.683 -23.273 1.00 0.22 H new ATOM 0 HG LEU A 59 -0.114 6.086 -25.629 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.570 4.358 -23.934 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.165 4.739 -24.039 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.194 5.380 -22.693 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -2.259 6.089 -24.416 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.562 7.179 -23.194 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.758 7.734 -24.874 1.00 50.20 H new ATOM 926 N GLU A 60 1.104 10.231 -23.234 1.00 13.01 N ATOM 927 CA GLU A 60 1.773 11.294 -22.492 1.00 5.33 C ATOM 928 C GLU A 60 1.424 11.223 -21.008 1.00 35.33 C ATOM 929 O GLU A 60 0.429 10.610 -20.620 1.00 50.25 O ATOM 930 CB GLU A 60 1.383 12.662 -23.054 1.00 50.33 C ATOM 931 CG GLU A 60 -0.067 13.037 -22.795 1.00 41.10 C ATOM 932 CD GLU A 60 -0.620 13.987 -23.839 1.00 3.12 C ATOM 933 OE1 GLU A 60 -1.018 13.513 -24.922 1.00 2.21 O1- ATOM 934 OE2 GLU A 60 -0.652 15.207 -23.571 1.00 52.34 O ATOM 0 H GLU A 60 0.323 9.798 -22.740 1.00 13.01 H new ATOM 0 HA GLU A 60 2.849 11.158 -22.602 1.00 5.33 H new ATOM 0 HB2 GLU A 60 2.030 13.423 -22.617 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.565 12.669 -24.129 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.674 12.132 -22.775 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.149 13.498 -21.811 1.00 41.10 H new ATOM 941 N CYS A 61 2.251 11.855 -20.182 1.00 32.21 N ATOM 942 CA CYS A 61 2.033 11.864 -18.740 1.00 32.23 C ATOM 943 C CYS A 61 0.830 12.730 -18.377 1.00 41.14 C ATOM 944 O CYS A 61 0.945 13.949 -18.257 1.00 25.31 O ATOM 945 CB CYS A 61 3.281 12.376 -18.017 1.00 74.11 C ATOM 946 SG CYS A 61 3.383 11.879 -16.268 1.00 3.45 S ATOM 0 H CYS A 61 3.079 12.368 -20.486 1.00 32.21 H new ATOM 0 HA CYS A 61 1.831 10.841 -18.422 1.00 32.23 H new ATOM 0 HB2 CYS A 61 4.166 12.012 -18.539 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.301 13.464 -18.076 1.00 74.11 H new ATOM 951 N TRP A 62 -0.321 12.090 -18.205 1.00 31.21 N ATOM 952 CA TRP A 62 -1.546 12.802 -17.856 1.00 62.54 C ATOM 953 C TRP A 62 -1.592 13.104 -16.362 1.00 11.34 C ATOM 954 O TRP A 62 -1.339 12.229 -15.533 1.00 63.25 O ATOM 955 CB TRP A 62 -2.770 11.981 -18.262 1.00 22.53 C ATOM 956 CG TRP A 62 -3.997 12.813 -18.479 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.074 14.177 -18.476 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.323 12.336 -18.731 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.369 14.576 -18.709 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.154 13.465 -18.870 1.00 12.12 C ATOM 961 CE3 TRP A 62 -5.890 11.064 -18.853 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.518 13.358 -19.124 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.245 10.960 -19.105 1.00 22.24 C ATOM 964 CH2 TRP A 62 -8.047 12.101 -19.239 1.00 43.24 C ATOM 0 H TRP A 62 -0.432 11.081 -18.301 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.556 13.747 -18.399 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.544 11.434 -19.177 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -2.974 11.240 -17.489 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.240 14.844 -18.314 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.693 15.542 -18.755 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.280 10.178 -18.752 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.138 14.236 -19.227 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.693 9.982 -19.200 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.103 11.986 -19.437 1.00 43.24 H new ATOM 975 N LYS A 63 -1.918 14.347 -16.023 1.00 23.40 N ATOM 976 CA LYS A 63 -2.000 14.763 -14.628 1.00 52.14 C ATOM 977 C LYS A 63 -3.453 14.844 -14.169 1.00 24.33 C ATOM 978 O LYS A 63 -4.142 15.832 -14.429 1.00 41.02 O ATOM 979 CB LYS A 63 -1.318 16.120 -14.439 1.00 44.12 C ATOM 980 CG LYS A 63 -0.756 16.328 -13.043 1.00 53.51 C ATOM 981 CD LYS A 63 -1.764 17.008 -12.132 1.00 4.40 C ATOM 982 CE LYS A 63 -1.861 18.499 -12.422 1.00 40.12 C ATOM 983 NZ LYS A 63 -0.629 19.225 -12.010 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.130 15.084 -16.696 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.487 14.017 -14.021 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.511 16.216 -15.165 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.036 16.911 -14.654 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.471 15.366 -12.618 1.00 53.51 H new ATOM 0 HG3 LYS A 63 0.149 16.932 -13.101 1.00 53.51 H new ATOM 0 HD2 LYS A 63 -2.743 16.547 -12.262 1.00 4.40 H new ATOM 0 HD3 LYS A 63 -1.476 16.857 -11.092 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -2.033 18.651 -13.487 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -2.721 18.916 -11.897 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -0.830 20.244 -11.950 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -0.316 18.879 -11.080 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 0.122 19.061 -12.711 1.00 71.35 H new ATOM 997 N ARG A 64 -3.912 13.802 -13.484 1.00 23.41 N ATOM 998 CA ARG A 64 -5.282 13.756 -12.990 1.00 20.52 C ATOM 999 C ARG A 64 -5.308 13.714 -11.465 1.00 15.01 C ATOM 1000 O ARG A 64 -4.608 12.913 -10.844 1.00 71.20 O ATOM 1001 CB ARG A 64 -6.011 12.536 -13.557 1.00 61.21 C ATOM 1002 CG ARG A 64 -6.969 12.872 -14.690 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.235 11.662 -15.570 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.646 11.549 -15.934 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.602 11.225 -15.071 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -9.302 10.984 -13.801 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -10.863 11.142 -15.477 1.00 55.42 N ATOM 0 H ARG A 64 -3.355 12.978 -13.259 1.00 23.41 H new ATOM 0 HA ARG A 64 -5.792 14.661 -13.321 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.274 11.817 -13.916 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -6.566 12.050 -12.755 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -7.909 13.237 -14.277 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.552 13.678 -15.294 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -6.632 11.732 -16.475 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.922 10.758 -15.048 1.00 21.45 H new ATOM 0 HE ARG A 64 -8.911 11.729 -16.903 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -8.334 11.047 -13.485 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -10.039 10.735 -13.141 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -11.098 11.327 -16.452 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -11.597 10.893 -14.814 1.00 55.42 H new ATOM 1021 N SER A 65 -6.120 14.580 -10.867 1.00 20.12 N ATOM 1022 CA SER A 65 -6.233 14.645 -9.415 1.00 63.33 C ATOM 1023 C SER A 65 -7.698 14.656 -8.985 1.00 1.01 C ATOM 1024 O SER A 65 -8.516 15.379 -9.550 1.00 23.41 O ATOM 1025 CB SER A 65 -5.524 15.891 -8.881 1.00 25.02 C ATOM 1026 OG SER A 65 -4.141 15.862 -9.191 1.00 51.35 O ATOM 0 H SER A 65 -6.709 15.246 -11.366 1.00 20.12 H new ATOM 0 HA SER A 65 -5.755 13.758 -8.998 1.00 63.33 H new ATOM 0 HB2 SER A 65 -5.978 16.784 -9.311 1.00 25.02 H new ATOM 0 HB3 SER A 65 -5.657 15.954 -7.801 1.00 25.02 H new ATOM 0 HG SER A 65 -3.710 16.670 -8.841 1.00 51.35 H new ATOM 1032 N GLY A 66 -8.019 13.847 -7.980 1.00 0.14 N ATOM 1033 CA GLY A 66 -9.383 13.779 -7.489 1.00 32.50 C ATOM 1034 C GLY A 66 -10.038 12.443 -7.783 1.00 23.21 C ATOM 1035 O GLY A 66 -10.999 12.056 -7.121 1.00 21.34 O ATOM 0 H GLY A 66 -7.359 13.238 -7.497 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -9.388 13.954 -6.413 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -9.970 14.576 -7.944 1.00 32.50 H new ATOM 1039 N ASN A 67 -9.517 11.738 -8.782 1.00 74.50 N ATOM 1040 CA ASN A 67 -10.059 10.439 -9.164 1.00 52.31 C ATOM 1041 C ASN A 67 -9.068 9.322 -8.852 1.00 13.21 C ATOM 1042 O ASN A 67 -9.420 8.321 -8.228 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.405 10.426 -10.655 1.00 3.14 C ATOM 1044 CG ASN A 67 -11.803 10.944 -10.930 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -12.793 10.323 -10.543 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -11.890 12.087 -11.599 1.00 50.12 N ATOM 0 H ASN A 67 -8.721 12.044 -9.341 1.00 74.50 H new ATOM 0 HA ASN A 67 -10.966 10.268 -8.585 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -9.682 11.035 -11.198 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -10.316 9.409 -11.037 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -12.805 12.485 -11.812 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -11.042 12.567 -11.900 1.00 50.12 H new ATOM 1053 N LYS A 68 -7.826 9.502 -9.288 1.00 13.24 N ATOM 1054 CA LYS A 68 -6.782 8.511 -9.053 1.00 70.13 C ATOM 1055 C LYS A 68 -5.399 9.114 -9.281 1.00 24.21 C ATOM 1056 O LYS A 68 -5.273 10.287 -9.633 1.00 24.20 O ATOM 1057 CB LYS A 68 -6.980 7.302 -9.971 1.00 61.12 C ATOM 1058 CG LYS A 68 -7.786 6.182 -9.336 1.00 42.15 C ATOM 1059 CD LYS A 68 -7.477 4.841 -9.978 1.00 51.10 C ATOM 1060 CE LYS A 68 -8.113 4.721 -11.354 1.00 54.14 C ATOM 1061 NZ LYS A 68 -8.244 3.301 -11.783 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.518 10.325 -9.806 1.00 13.24 H new ATOM 0 HA LYS A 68 -6.852 8.186 -8.015 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.481 7.627 -10.883 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -6.004 6.915 -10.264 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -7.568 6.135 -8.269 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -8.850 6.397 -9.434 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -6.397 4.718 -10.063 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -7.840 4.038 -9.337 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -9.098 5.189 -11.341 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -7.511 5.266 -12.081 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -8.682 3.262 -12.726 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -7.302 2.861 -11.820 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -8.840 2.787 -11.103 1.00 5.22 H new ATOM 1075 N SER A 69 -4.365 8.304 -9.081 1.00 71.50 N ATOM 1076 CA SER A 69 -2.991 8.759 -9.262 1.00 14.31 C ATOM 1077 C SER A 69 -2.763 9.241 -10.691 1.00 24.23 C ATOM 1078 O SER A 69 -3.662 9.179 -11.530 1.00 73.23 O ATOM 1079 CB SER A 69 -2.011 7.632 -8.930 1.00 24.24 C ATOM 1080 OG SER A 69 -1.883 7.462 -7.529 1.00 64.42 O ATOM 0 H SER A 69 -4.452 7.329 -8.794 1.00 71.50 H new ATOM 0 HA SER A 69 -2.818 9.594 -8.583 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.355 6.702 -9.382 1.00 24.24 H new ATOM 0 HB3 SER A 69 -1.036 7.855 -9.363 1.00 24.24 H new ATOM 0 HG SER A 69 -1.253 6.735 -7.344 1.00 64.42 H new ATOM 1086 N SER A 70 -1.554 9.723 -10.960 1.00 24.02 N ATOM 1087 CA SER A 70 -1.207 10.221 -12.286 1.00 70.11 C ATOM 1088 C SER A 70 -1.107 9.075 -13.288 1.00 12.53 C ATOM 1089 O SER A 70 -0.333 8.136 -13.100 1.00 34.55 O ATOM 1090 CB SER A 70 0.116 10.988 -12.237 1.00 35.12 C ATOM 1091 OG SER A 70 0.290 11.626 -10.984 1.00 4.53 O ATOM 0 H SER A 70 -0.798 9.779 -10.277 1.00 24.02 H new ATOM 0 HA SER A 70 -1.998 10.897 -12.611 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.944 10.303 -12.418 1.00 35.12 H new ATOM 0 HB3 SER A 70 0.138 11.732 -13.033 1.00 35.12 H new ATOM 0 HG SER A 70 0.768 11.025 -10.375 1.00 4.53 H new ATOM 1097 N VAL A 71 -1.896 9.159 -14.355 1.00 24.14 N ATOM 1098 CA VAL A 71 -1.897 8.130 -15.387 1.00 51.23 C ATOM 1099 C VAL A 71 -1.485 8.706 -16.738 1.00 35.12 C ATOM 1100 O VAL A 71 -1.234 9.905 -16.863 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.283 7.473 -15.524 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.583 6.601 -14.315 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.359 8.531 -15.707 1.00 25.23 C ATOM 0 H VAL A 71 -2.542 9.929 -14.527 1.00 24.14 H new ATOM 0 HA VAL A 71 -1.173 7.375 -15.081 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.277 6.837 -16.409 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.566 6.145 -14.430 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -2.828 5.819 -14.234 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.570 7.213 -13.413 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.332 8.048 -15.802 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.367 9.195 -14.843 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -4.151 9.109 -16.607 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.417 7.844 -17.747 1.00 12.23 N ATOM 1114 CA CYS A 72 -1.036 8.267 -19.089 1.00 12.45 C ATOM 1115 C CYS A 72 -2.258 8.369 -19.995 1.00 40.11 C ATOM 1116 O CYS A 72 -3.267 7.700 -19.773 1.00 33.42 O ATOM 1117 CB CYS A 72 -0.025 7.286 -19.687 1.00 45.13 C ATOM 1118 SG CYS A 72 1.683 7.919 -19.743 1.00 32.40 S ATOM 0 H CYS A 72 -1.621 6.848 -17.661 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.577 9.253 -19.016 1.00 12.45 H new ATOM 0 HB2 CYS A 72 -0.041 6.365 -19.105 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.339 7.029 -20.699 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.161 9.212 -21.018 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.258 9.402 -21.959 1.00 74.50 C ATOM 1125 C ALA A 73 -2.735 9.687 -23.362 1.00 24.12 C ATOM 1126 O ALA A 73 -1.609 10.150 -23.549 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.166 10.530 -21.493 1.00 34.14 C ATOM 0 H ALA A 73 -1.333 9.774 -21.216 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.835 8.478 -21.995 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -4.980 10.660 -22.206 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.577 10.285 -20.514 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.592 11.454 -21.425 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.568 9.405 -24.375 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.209 9.624 -25.780 1.00 3.31 C ATOM 1135 C PRO A 74 -3.125 11.104 -26.132 1.00 22.40 C ATOM 1136 O PRO A 74 -3.440 11.966 -25.311 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.355 8.955 -26.545 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.509 8.987 -25.605 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.924 8.851 -24.226 1.00 71.33 C ATOM 0 HA PRO A 74 -2.225 9.220 -26.019 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.581 9.491 -27.467 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -4.100 7.933 -26.824 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -6.066 9.919 -25.702 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.206 8.176 -25.815 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.505 9.403 -23.487 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.900 7.811 -23.900 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.700 11.392 -27.358 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.576 12.770 -27.819 1.00 21.04 C ATOM 1149 C ILE A 75 -3.898 13.517 -27.678 1.00 1.24 C ATOM 1150 O ILE A 75 -4.972 12.918 -27.731 1.00 71.12 O ATOM 1151 CB ILE A 75 -2.118 12.833 -29.288 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -2.963 11.891 -30.149 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.642 12.478 -29.399 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -2.931 12.229 -31.623 1.00 54.32 C ATOM 0 H ILE A 75 -2.436 10.690 -28.049 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.823 13.247 -27.192 1.00 21.04 H new ATOM 0 HB ILE A 75 -2.256 13.851 -29.652 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.609 10.869 -30.011 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -3.995 11.920 -29.800 1.00 51.41 H new ATOM 0 HG21 ILE A 75 -0.334 12.527 -30.443 1.00 51.24 H new ATOM 0 HG22 ILE A 75 -0.053 13.184 -28.813 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.481 11.469 -29.020 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -3.551 11.521 -32.172 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -3.313 13.239 -31.773 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -1.905 12.171 -31.987 1.00 54.32 H new ATOM 1166 N THR A 76 -3.812 14.832 -27.498 1.00 52.02 N ATOM 1167 CA THR A 76 -5.000 15.662 -27.350 1.00 31.24 C ATOM 1168 C THR A 76 -4.886 16.937 -28.178 1.00 33.21 C ATOM 1169 O THR A 76 -3.794 17.322 -28.597 1.00 71.35 O ATOM 1170 CB THR A 76 -5.240 16.041 -25.877 1.00 2.31 C ATOM 1171 OG1 THR A 76 -4.052 16.611 -25.316 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.654 14.822 -25.065 1.00 61.00 C ATOM 0 H THR A 76 -2.931 15.344 -27.451 1.00 52.02 H new ATOM 0 HA THR A 76 -5.844 15.073 -27.708 1.00 31.24 H new ATOM 0 HB THR A 76 -6.046 16.774 -25.842 1.00 2.31 H new ATOM 0 HG1 THR A 76 -4.215 16.850 -24.380 1.00 24.25 H new ATOM 0 HG21 THR A 76 -5.818 15.114 -24.028 1.00 61.00 H new ATOM 0 HG22 THR A 76 -6.575 14.407 -25.475 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.866 14.070 -25.110 1.00 61.00 H new