USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 46:sc= -0.355 USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.0894 (180deg=-0.478) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.957 F(o=-0.0059,f=0.96) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.305 K(o=-0.3,f=-1.7!) USER MOD Single : A 63 LYS NZ :NH3+ -155:sc= -0.0344 (180deg=-0.293) 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) USER MOD Single : A 68 LYS NZ :NH3+ 151:sc= -0.133 (180deg=-0.703) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0.112 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 9.909 -3.143 -5.610 1.00 52.22 N ATOM 42 CA CYS A 4 10.072 -4.217 -6.584 1.00 21.31 C ATOM 43 C CYS A 4 11.528 -4.666 -6.658 1.00 74.32 C ATOM 44 O CYS A 4 12.406 -4.067 -6.037 1.00 44.11 O ATOM 45 CB CYS A 4 9.597 -3.760 -7.964 1.00 51.15 C ATOM 46 SG CYS A 4 10.646 -2.481 -8.725 1.00 11.12 S ATOM 0 HA CYS A 4 9.465 -5.062 -6.261 1.00 21.31 H new ATOM 0 HB2 CYS A 4 9.557 -4.624 -8.627 1.00 51.15 H new ATOM 0 HB3 CYS A 4 8.580 -3.377 -7.878 1.00 51.15 H new ATOM 51 N ILE A 5 11.776 -5.725 -7.423 1.00 31.52 N ATOM 52 CA ILE A 5 13.125 -6.254 -7.580 1.00 72.10 C ATOM 53 C ILE A 5 13.948 -5.389 -8.529 1.00 53.01 C ATOM 54 O ILE A 5 13.477 -5.003 -9.598 1.00 4.05 O ATOM 55 CB ILE A 5 13.105 -7.700 -8.109 1.00 12.53 C ATOM 56 CG1 ILE A 5 12.334 -8.607 -7.148 1.00 62.43 C ATOM 57 CG2 ILE A 5 14.525 -8.212 -8.305 1.00 31.52 C ATOM 58 CD1 ILE A 5 11.775 -9.849 -7.806 1.00 31.22 C ATOM 0 H ILE A 5 11.060 -6.233 -7.943 1.00 31.52 H new ATOM 0 HA ILE A 5 13.585 -6.244 -6.592 1.00 72.10 H new ATOM 0 HB ILE A 5 12.599 -7.711 -9.074 1.00 12.53 H new ATOM 0 HG12 ILE A 5 12.994 -8.903 -6.333 1.00 62.43 H new ATOM 0 HG13 ILE A 5 11.515 -8.040 -6.705 1.00 62.43 H new ATOM 0 HG21 ILE A 5 14.494 -9.235 -8.679 1.00 31.52 H new ATOM 0 HG22 ILE A 5 15.044 -7.578 -9.024 1.00 31.52 H new ATOM 0 HG23 ILE A 5 15.055 -8.190 -7.353 1.00 31.52 H new ATOM 0 HD11 ILE A 5 11.241 -10.444 -7.065 1.00 31.22 H new ATOM 0 HD12 ILE A 5 11.089 -9.561 -8.603 1.00 31.22 H new ATOM 0 HD13 ILE A 5 12.591 -10.438 -8.225 1.00 31.22 H new ATOM 70 N ARG A 6 15.180 -5.089 -8.130 1.00 34.14 N ATOM 71 CA ARG A 6 16.069 -4.270 -8.945 1.00 41.52 C ATOM 72 C ARG A 6 16.441 -4.992 -10.237 1.00 31.32 C ATOM 73 O ARG A 6 16.564 -6.217 -10.263 1.00 14.52 O ATOM 74 CB ARG A 6 17.335 -3.919 -8.161 1.00 30.43 C ATOM 75 CG ARG A 6 17.079 -3.020 -6.962 1.00 22.22 C ATOM 76 CD ARG A 6 16.755 -3.832 -5.717 1.00 30.33 C ATOM 77 NE ARG A 6 17.020 -3.084 -4.492 1.00 51.53 N ATOM 78 CZ ARG A 6 16.883 -3.596 -3.274 1.00 44.12 C ATOM 79 NH1 ARG A 6 16.485 -4.851 -3.119 1.00 51.33 N1+ ATOM 80 NH2 ARG A 6 17.143 -2.851 -2.206 1.00 11.21 N ATOM 0 H ARG A 6 15.585 -5.401 -7.247 1.00 34.14 H new ATOM 0 HA ARG A 6 15.542 -3.351 -9.202 1.00 41.52 H new ATOM 0 HB2 ARG A 6 17.808 -4.840 -7.820 1.00 30.43 H new ATOM 0 HB3 ARG A 6 18.041 -3.427 -8.829 1.00 30.43 H new ATOM 0 HG2 ARG A 6 17.957 -2.401 -6.776 1.00 22.22 H new ATOM 0 HG3 ARG A 6 16.253 -2.344 -7.182 1.00 22.22 H new ATOM 0 HD2 ARG A 6 15.707 -4.129 -5.741 1.00 30.33 H new ATOM 0 HD3 ARG A 6 17.346 -4.748 -5.718 1.00 30.33 H new ATOM 0 HE ARG A 6 17.327 -2.115 -4.576 1.00 51.53 H new ATOM 0 HH11 ARG A 6 16.283 -5.427 -3.936 1.00 51.33 H new ATOM 0 HH12 ARG A 6 16.381 -5.241 -2.182 1.00 51.33 H new ATOM 0 HH21 ARG A 6 17.448 -1.884 -2.320 1.00 11.21 H new ATOM 0 HH22 ARG A 6 17.037 -3.245 -1.271 1.00 11.21 H new ATOM 94 N LYS A 7 16.619 -4.225 -11.307 1.00 12.45 N ATOM 95 CA LYS A 7 16.979 -4.790 -12.602 1.00 74.33 C ATOM 96 C LYS A 7 18.372 -5.410 -12.558 1.00 3.13 C ATOM 97 O LYS A 7 19.280 -4.873 -11.924 1.00 45.21 O ATOM 98 CB LYS A 7 16.924 -3.711 -13.685 1.00 25.23 C ATOM 99 CG LYS A 7 16.889 -4.267 -15.098 1.00 71.33 C ATOM 100 CD LYS A 7 16.825 -3.158 -16.134 1.00 42.04 C ATOM 101 CE LYS A 7 18.145 -2.409 -16.232 1.00 22.14 C ATOM 102 NZ LYS A 7 17.944 -0.967 -16.543 1.00 43.20 N1+ ATOM 0 H LYS A 7 16.520 -3.210 -11.303 1.00 12.45 H new ATOM 0 HA LYS A 7 16.260 -5.573 -12.841 1.00 74.33 H new ATOM 0 HB2 LYS A 7 16.041 -3.093 -13.525 1.00 25.23 H new ATOM 0 HB3 LYS A 7 17.792 -3.060 -13.581 1.00 25.23 H new ATOM 0 HG2 LYS A 7 17.775 -4.877 -15.272 1.00 71.33 H new ATOM 0 HG3 LYS A 7 16.025 -4.921 -15.211 1.00 71.33 H new ATOM 0 HD2 LYS A 7 16.573 -3.581 -17.106 1.00 42.04 H new ATOM 0 HD3 LYS A 7 16.029 -2.461 -15.873 1.00 42.04 H new ATOM 0 HE2 LYS A 7 18.688 -2.505 -15.292 1.00 22.14 H new ATOM 0 HE3 LYS A 7 18.764 -2.864 -17.005 1.00 22.14 H new ATOM 0 HZ1 LYS A 7 18.868 -0.492 -16.601 1.00 43.20 H new ATOM 0 HZ2 LYS A 7 17.449 -0.874 -17.453 1.00 43.20 H new ATOM 0 HZ3 LYS A 7 17.375 -0.526 -15.792 1.00 43.20 H new ATOM 116 N TRP A 8 18.532 -6.540 -13.235 1.00 12.14 N ATOM 117 CA TRP A 8 19.816 -7.232 -13.274 1.00 60.14 C ATOM 118 C TRP A 8 20.282 -7.594 -11.868 1.00 43.13 C ATOM 119 O TRP A 8 21.408 -7.280 -11.476 1.00 71.13 O ATOM 120 CB TRP A 8 20.867 -6.362 -13.965 1.00 3.43 C ATOM 121 CG TRP A 8 20.693 -6.289 -15.452 1.00 52.22 C ATOM 122 CD1 TRP A 8 20.175 -5.246 -16.166 1.00 3.11 C ATOM 123 CD2 TRP A 8 21.035 -7.300 -16.405 1.00 13.05 C ATOM 124 NE1 TRP A 8 20.176 -5.548 -17.506 1.00 62.13 N ATOM 125 CE2 TRP A 8 20.699 -6.803 -17.679 1.00 53.22 C ATOM 126 CE3 TRP A 8 21.595 -8.576 -16.308 1.00 2.53 C ATOM 127 CZ2 TRP A 8 20.903 -7.538 -18.844 1.00 42.03 C ATOM 128 CZ3 TRP A 8 21.797 -9.307 -17.464 1.00 23.11 C ATOM 129 CH2 TRP A 8 21.452 -8.785 -18.719 1.00 64.05 C ATOM 0 H TRP A 8 17.790 -6.997 -13.765 1.00 12.14 H new ATOM 0 HA TRP A 8 19.687 -8.153 -13.842 1.00 60.14 H new ATOM 0 HB2 TRP A 8 20.823 -5.354 -13.551 1.00 3.43 H new ATOM 0 HB3 TRP A 8 21.858 -6.756 -13.741 1.00 3.43 H new ATOM 0 HD1 TRP A 8 19.817 -4.320 -15.740 1.00 3.11 H new ATOM 0 HE1 TRP A 8 19.842 -4.937 -18.251 1.00 62.13 H new ATOM 0 HE3 TRP A 8 21.866 -8.985 -15.346 1.00 2.53 H new ATOM 0 HZ2 TRP A 8 20.637 -7.138 -19.811 1.00 42.03 H new ATOM 0 HZ3 TRP A 8 22.227 -10.296 -17.399 1.00 23.11 H new ATOM 0 HH2 TRP A 8 21.623 -9.379 -19.605 1.00 64.05 H new ATOM 140 N LEU A 9 19.412 -8.255 -11.113 1.00 24.33 N ATOM 141 CA LEU A 9 19.735 -8.660 -9.749 1.00 13.42 C ATOM 142 C LEU A 9 19.465 -10.147 -9.544 1.00 32.14 C ATOM 143 O LEU A 9 20.385 -10.928 -9.299 1.00 32.51 O ATOM 144 CB LEU A 9 18.923 -7.839 -8.746 1.00 64.42 C ATOM 145 CG LEU A 9 19.596 -7.566 -7.400 1.00 13.01 C ATOM 146 CD1 LEU A 9 18.629 -6.880 -6.449 1.00 21.52 C ATOM 147 CD2 LEU A 9 20.117 -8.860 -6.792 1.00 2.10 C ATOM 0 H LEU A 9 18.477 -8.522 -11.422 1.00 24.33 H new ATOM 0 HA LEU A 9 20.797 -8.476 -9.584 1.00 13.42 H new ATOM 0 HB2 LEU A 9 18.675 -6.882 -9.206 1.00 64.42 H new ATOM 0 HB3 LEU A 9 17.982 -8.357 -8.561 1.00 64.42 H new ATOM 0 HG LEU A 9 20.442 -6.900 -7.567 1.00 13.01 H new ATOM 0 HD11 LEU A 9 19.126 -6.694 -5.497 1.00 21.52 H new ATOM 0 HD12 LEU A 9 18.305 -5.933 -6.880 1.00 21.52 H new ATOM 0 HD13 LEU A 9 17.762 -7.521 -6.287 1.00 21.52 H new ATOM 0 HD21 LEU A 9 20.593 -8.647 -5.835 1.00 2.10 H new ATOM 0 HD22 LEU A 9 19.287 -9.550 -6.639 1.00 2.10 H new ATOM 0 HD23 LEU A 9 20.845 -9.312 -7.466 1.00 2.10 H new ATOM 159 N SER A 10 18.197 -10.533 -9.647 1.00 45.25 N ATOM 160 CA SER A 10 17.805 -11.926 -9.471 1.00 64.14 C ATOM 161 C SER A 10 16.290 -12.081 -9.573 1.00 64.00 C ATOM 162 O SER A 10 15.544 -11.558 -8.746 1.00 53.42 O ATOM 163 CB SER A 10 18.293 -12.448 -8.118 1.00 54.12 C ATOM 164 OG SER A 10 18.048 -11.504 -7.089 1.00 65.41 O ATOM 0 H SER A 10 17.424 -9.900 -9.852 1.00 45.25 H new ATOM 0 HA SER A 10 18.267 -12.511 -10.266 1.00 64.14 H new ATOM 0 HB2 SER A 10 17.789 -13.386 -7.883 1.00 54.12 H new ATOM 0 HB3 SER A 10 19.360 -12.664 -8.171 1.00 54.12 H new ATOM 0 HG SER A 10 17.137 -11.154 -7.176 1.00 65.41 H new ATOM 170 N CYS A 11 15.844 -12.804 -10.595 1.00 71.34 N ATOM 171 CA CYS A 11 14.420 -13.030 -10.808 1.00 40.34 C ATOM 172 C CYS A 11 14.012 -14.422 -10.334 1.00 4.42 C ATOM 173 O CYS A 11 12.826 -14.749 -10.277 1.00 25.34 O ATOM 174 CB CYS A 11 14.071 -12.861 -12.287 1.00 32.52 C ATOM 175 SG CYS A 11 14.610 -14.245 -13.342 1.00 22.00 S ATOM 0 H CYS A 11 16.449 -13.243 -11.289 1.00 71.34 H new ATOM 0 HA CYS A 11 13.870 -12.291 -10.225 1.00 40.34 H new ATOM 0 HB2 CYS A 11 12.992 -12.744 -12.383 1.00 32.52 H new ATOM 0 HB3 CYS A 11 14.525 -11.941 -12.654 1.00 32.52 H new ATOM 180 N VAL A 12 15.005 -15.239 -9.994 1.00 1.33 N ATOM 181 CA VAL A 12 14.750 -16.595 -9.523 1.00 2.34 C ATOM 182 C VAL A 12 13.672 -16.610 -8.445 1.00 65.54 C ATOM 183 O VAL A 12 12.863 -17.535 -8.374 1.00 52.14 O ATOM 184 CB VAL A 12 16.029 -17.244 -8.962 1.00 70.43 C ATOM 185 CG1 VAL A 12 15.743 -18.656 -8.475 1.00 73.24 C ATOM 186 CG2 VAL A 12 17.130 -17.246 -10.014 1.00 54.01 C ATOM 0 H VAL A 12 15.992 -14.985 -10.036 1.00 1.33 H new ATOM 0 HA VAL A 12 14.407 -17.169 -10.384 1.00 2.34 H new ATOM 0 HB VAL A 12 16.371 -16.655 -8.111 1.00 70.43 H new ATOM 0 HG11 VAL A 12 16.659 -19.098 -8.082 1.00 73.24 H new ATOM 0 HG12 VAL A 12 14.989 -18.624 -7.688 1.00 73.24 H new ATOM 0 HG13 VAL A 12 15.376 -19.260 -9.305 1.00 73.24 H new ATOM 0 HG21 VAL A 12 18.027 -17.708 -9.601 1.00 54.01 H new ATOM 0 HG22 VAL A 12 16.799 -17.811 -10.886 1.00 54.01 H new ATOM 0 HG23 VAL A 12 17.353 -16.221 -10.309 1.00 54.01 H new ATOM 196 N ASP A 13 13.667 -15.579 -7.607 1.00 50.12 N ATOM 197 CA ASP A 13 12.687 -15.473 -6.532 1.00 21.44 C ATOM 198 C ASP A 13 11.303 -15.152 -7.089 1.00 13.52 C ATOM 199 O ASP A 13 10.342 -15.881 -6.845 1.00 20.24 O ATOM 200 CB ASP A 13 13.110 -14.394 -5.533 1.00 4.14 C ATOM 201 CG ASP A 13 12.094 -14.203 -4.424 1.00 12.14 C ATOM 202 OD1 ASP A 13 11.205 -15.067 -4.279 1.00 63.11 O ATOM 203 OD2 ASP A 13 12.189 -13.188 -3.702 1.00 51.22 O1- ATOM 0 H ASP A 13 14.330 -14.805 -7.651 1.00 50.12 H new ATOM 0 HA ASP A 13 12.640 -16.434 -6.020 1.00 21.44 H new ATOM 0 HB2 ASP A 13 14.073 -14.663 -5.098 1.00 4.14 H new ATOM 0 HB3 ASP A 13 13.251 -13.450 -6.060 1.00 4.14 H new ATOM 208 N ARG A 14 11.211 -14.057 -7.836 1.00 34.15 N ATOM 209 CA ARG A 14 9.943 -13.640 -8.426 1.00 11.34 C ATOM 210 C ARG A 14 10.141 -13.170 -9.864 1.00 1.34 C ATOM 211 O ARG A 14 10.628 -12.066 -10.107 1.00 5.14 O ATOM 212 CB ARG A 14 9.315 -12.520 -7.594 1.00 44.02 C ATOM 213 CG ARG A 14 9.354 -12.778 -6.097 1.00 11.43 C ATOM 214 CD ARG A 14 8.552 -11.737 -5.331 1.00 33.34 C ATOM 215 NE ARG A 14 7.130 -12.066 -5.285 1.00 31.23 N ATOM 216 CZ ARG A 14 6.206 -11.262 -4.773 1.00 33.30 C ATOM 217 NH1 ARG A 14 6.552 -10.088 -4.264 1.00 64.12 N1+ ATOM 218 NH2 ARG A 14 4.931 -11.632 -4.768 1.00 13.11 N ATOM 0 H ARG A 14 11.997 -13.443 -8.047 1.00 34.15 H new ATOM 0 HA ARG A 14 9.273 -14.500 -8.432 1.00 11.34 H new ATOM 0 HB2 ARG A 14 9.835 -11.586 -7.807 1.00 44.02 H new ATOM 0 HB3 ARG A 14 8.279 -12.386 -7.904 1.00 44.02 H new ATOM 0 HG2 ARG A 14 8.957 -13.771 -5.887 1.00 11.43 H new ATOM 0 HG3 ARG A 14 10.388 -12.769 -5.752 1.00 11.43 H new ATOM 0 HD2 ARG A 14 8.939 -11.657 -4.315 1.00 33.34 H new ATOM 0 HD3 ARG A 14 8.683 -10.762 -5.799 1.00 33.34 H new ATOM 0 HE ARG A 14 6.830 -12.963 -5.667 1.00 31.23 H new ATOM 0 HH11 ARG A 14 7.531 -9.800 -4.265 1.00 64.12 H new ATOM 0 HH12 ARG A 14 5.840 -9.472 -3.871 1.00 64.12 H new ATOM 0 HH21 ARG A 14 4.660 -12.535 -5.158 1.00 13.11 H new ATOM 0 HH22 ARG A 14 4.222 -11.013 -4.374 1.00 13.11 H new ATOM 232 N LYS A 15 9.761 -14.017 -10.814 1.00 52.10 N ATOM 233 CA LYS A 15 9.895 -13.690 -12.229 1.00 21.15 C ATOM 234 C LYS A 15 8.719 -12.843 -12.706 1.00 23.41 C ATOM 235 O LYS A 15 8.842 -12.071 -13.655 1.00 3.31 O ATOM 236 CB LYS A 15 9.987 -14.970 -13.063 1.00 22.05 C ATOM 237 CG LYS A 15 8.842 -15.937 -12.821 1.00 60.24 C ATOM 238 CD LYS A 15 8.778 -17.007 -13.898 1.00 23.34 C ATOM 239 CE LYS A 15 7.582 -17.925 -13.702 1.00 43.34 C ATOM 240 NZ LYS A 15 6.300 -17.168 -13.680 1.00 34.55 N1+ ATOM 0 H LYS A 15 9.358 -14.936 -10.630 1.00 52.10 H new ATOM 0 HA LYS A 15 10.811 -13.113 -12.358 1.00 21.15 H new ATOM 0 HB2 LYS A 15 10.010 -14.704 -14.120 1.00 22.05 H new ATOM 0 HB3 LYS A 15 10.929 -15.472 -12.840 1.00 22.05 H new ATOM 0 HG2 LYS A 15 8.963 -16.408 -11.846 1.00 60.24 H new ATOM 0 HG3 LYS A 15 7.900 -15.388 -12.796 1.00 60.24 H new ATOM 0 HD2 LYS A 15 8.718 -16.535 -14.878 1.00 23.34 H new ATOM 0 HD3 LYS A 15 9.696 -17.595 -13.883 1.00 23.34 H new ATOM 0 HE2 LYS A 15 7.555 -18.662 -14.504 1.00 43.34 H new ATOM 0 HE3 LYS A 15 7.695 -18.475 -12.768 1.00 43.34 H new ATOM 0 HZ1 LYS A 15 5.507 -17.823 -13.834 1.00 34.55 H new ATOM 0 HZ2 LYS A 15 6.189 -16.701 -12.758 1.00 34.55 H new ATOM 0 HZ3 LYS A 15 6.308 -16.450 -14.433 1.00 34.55 H new ATOM 254 N ASN A 16 7.579 -12.994 -12.039 1.00 74.22 N ATOM 255 CA ASN A 16 6.381 -12.243 -12.395 1.00 2.32 C ATOM 256 C ASN A 16 6.265 -10.974 -11.555 1.00 61.22 C ATOM 257 O ASN A 16 5.380 -10.148 -11.779 1.00 13.45 O ATOM 258 CB ASN A 16 5.135 -13.110 -12.204 1.00 35.24 C ATOM 259 CG ASN A 16 4.048 -12.789 -13.212 1.00 64.51 C ATOM 260 OD1 ASN A 16 3.419 -13.826 -13.753 1.00 50.32 O flip ATOM 261 ND2 ASN A 16 3.776 -11.623 -13.500 1.00 31.22 N flip ATOM 0 H ASN A 16 7.460 -13.629 -11.250 1.00 74.22 H new ATOM 0 HA ASN A 16 6.459 -11.957 -13.444 1.00 2.32 H new ATOM 0 HB2 ASN A 16 5.410 -14.161 -12.292 1.00 35.24 H new ATOM 0 HB3 ASN A 16 4.746 -12.966 -11.196 1.00 35.24 H new ATOM 0 HD21 ASN A 16 4.285 -10.857 -13.060 1.00 31.22 H new ATOM 0 HD22 ASN A 16 3.041 -11.423 -14.179 1.00 31.22 H new ATOM 268 N ASP A 17 7.164 -10.827 -10.589 1.00 63.14 N ATOM 269 CA ASP A 17 7.164 -9.659 -9.716 1.00 4.05 C ATOM 270 C ASP A 17 8.510 -8.943 -9.766 1.00 14.43 C ATOM 271 O ASP A 17 8.960 -8.372 -8.772 1.00 10.22 O ATOM 272 CB ASP A 17 6.845 -10.070 -8.278 1.00 62.44 C ATOM 273 CG ASP A 17 5.764 -11.131 -8.205 1.00 12.13 C ATOM 274 OD1 ASP A 17 6.056 -12.298 -8.544 1.00 64.23 O ATOM 275 OD2 ASP A 17 4.628 -10.795 -7.812 1.00 23.40 O1- ATOM 0 H ASP A 17 7.902 -11.502 -10.390 1.00 63.14 H new ATOM 0 HA ASP A 17 6.394 -8.973 -10.069 1.00 4.05 H new ATOM 0 HB2 ASP A 17 7.751 -10.445 -7.801 1.00 62.44 H new ATOM 0 HB3 ASP A 17 6.528 -9.193 -7.714 1.00 62.44 H new ATOM 280 N CYS A 18 9.151 -8.979 -10.930 1.00 22.14 N ATOM 281 CA CYS A 18 10.446 -8.336 -11.111 1.00 12.03 C ATOM 282 C CYS A 18 10.331 -6.823 -10.950 1.00 12.24 C ATOM 283 O CYS A 18 10.813 -6.253 -9.970 1.00 15.22 O ATOM 284 CB CYS A 18 11.017 -8.670 -12.490 1.00 65.22 C ATOM 285 SG CYS A 18 12.251 -10.010 -12.480 1.00 64.10 S ATOM 0 H CYS A 18 8.793 -9.448 -11.762 1.00 22.14 H new ATOM 0 HA CYS A 18 11.121 -8.715 -10.344 1.00 12.03 H new ATOM 0 HB2 CYS A 18 10.198 -8.950 -13.152 1.00 65.22 H new ATOM 0 HB3 CYS A 18 11.474 -7.773 -12.909 1.00 65.22 H new ATOM 290 N CYS A 19 9.686 -6.178 -11.917 1.00 52.34 N ATOM 291 CA CYS A 19 9.505 -4.733 -11.883 1.00 50.21 C ATOM 292 C CYS A 19 8.699 -4.257 -13.089 1.00 44.05 C ATOM 293 O CYS A 19 8.131 -5.063 -13.825 1.00 61.25 O ATOM 294 CB CYS A 19 10.863 -4.028 -11.855 1.00 45.44 C ATOM 295 SG CYS A 19 10.970 -2.667 -10.648 1.00 3.21 S ATOM 0 H CYS A 19 9.280 -6.635 -12.734 1.00 52.34 H new ATOM 0 HA CYS A 19 8.954 -4.483 -10.977 1.00 50.21 H new ATOM 0 HB2 CYS A 19 11.637 -4.762 -11.629 1.00 45.44 H new ATOM 0 HB3 CYS A 19 11.077 -3.635 -12.849 1.00 45.44 H new ATOM 300 N GLU A 20 8.653 -2.942 -13.282 1.00 0.41 N ATOM 301 CA GLU A 20 7.915 -2.361 -14.397 1.00 21.12 C ATOM 302 C GLU A 20 8.741 -2.407 -15.678 1.00 12.24 C ATOM 303 O GLU A 20 9.762 -1.731 -15.797 1.00 33.41 O ATOM 304 CB GLU A 20 7.525 -0.915 -14.080 1.00 34.22 C ATOM 305 CG GLU A 20 6.626 -0.284 -15.129 1.00 61.45 C ATOM 306 CD GLU A 20 5.906 0.948 -14.616 1.00 22.34 C ATOM 307 OE1 GLU A 20 5.893 1.156 -13.385 1.00 41.52 O ATOM 308 OE2 GLU A 20 5.355 1.703 -15.445 1.00 2.13 O1- ATOM 0 H GLU A 20 9.117 -2.261 -12.682 1.00 0.41 H new ATOM 0 HA GLU A 20 7.010 -2.950 -14.547 1.00 21.12 H new ATOM 0 HB2 GLU A 20 7.019 -0.887 -13.115 1.00 34.22 H new ATOM 0 HB3 GLU A 20 8.431 -0.316 -13.982 1.00 34.22 H new ATOM 0 HG2 GLU A 20 7.224 -0.015 -16.000 1.00 61.45 H new ATOM 0 HG3 GLU A 20 5.891 -1.018 -15.461 1.00 61.45 H new ATOM 315 N GLY A 21 8.291 -3.211 -16.638 1.00 40.44 N ATOM 316 CA GLY A 21 9.000 -3.332 -17.898 1.00 52.55 C ATOM 317 C GLY A 21 10.233 -4.207 -17.788 1.00 53.30 C ATOM 318 O GLY A 21 11.223 -3.990 -18.488 1.00 0.22 O ATOM 0 H GLY A 21 7.448 -3.780 -16.565 1.00 40.44 H new ATOM 0 HA2 GLY A 21 8.329 -3.747 -18.650 1.00 52.55 H new ATOM 0 HA3 GLY A 21 9.292 -2.340 -18.244 1.00 52.55 H new ATOM 322 N LEU A 22 10.177 -5.198 -16.905 1.00 13.10 N ATOM 323 CA LEU A 22 11.299 -6.108 -16.703 1.00 41.51 C ATOM 324 C LEU A 22 10.851 -7.561 -16.828 1.00 64.04 C ATOM 325 O LEU A 22 9.737 -7.912 -16.442 1.00 31.15 O ATOM 326 CB LEU A 22 11.931 -5.874 -15.330 1.00 20.40 C ATOM 327 CG LEU A 22 12.654 -4.540 -15.142 1.00 3.03 C ATOM 328 CD1 LEU A 22 13.359 -4.500 -13.795 1.00 13.13 C ATOM 329 CD2 LEU A 22 13.646 -4.308 -16.272 1.00 73.44 C ATOM 0 H LEU A 22 9.366 -5.392 -16.317 1.00 13.10 H new ATOM 0 HA LEU A 22 12.041 -5.908 -17.476 1.00 41.51 H new ATOM 0 HB2 LEU A 22 11.149 -5.950 -14.575 1.00 20.40 H new ATOM 0 HB3 LEU A 22 12.640 -6.679 -15.137 1.00 20.40 H new ATOM 0 HG LEU A 22 11.913 -3.741 -15.165 1.00 3.03 H new ATOM 0 HD11 LEU A 22 13.868 -3.543 -13.679 1.00 13.13 H new ATOM 0 HD12 LEU A 22 12.626 -4.620 -12.997 1.00 13.13 H new ATOM 0 HD13 LEU A 22 14.089 -5.308 -13.742 1.00 13.13 H new ATOM 0 HD21 LEU A 22 14.152 -3.354 -16.122 1.00 73.44 H new ATOM 0 HD22 LEU A 22 14.382 -5.112 -16.280 1.00 73.44 H new ATOM 0 HD23 LEU A 22 13.116 -4.292 -17.224 1.00 73.44 H new ATOM 341 N GLU A 23 11.729 -8.401 -17.369 1.00 73.11 N ATOM 342 CA GLU A 23 11.422 -9.816 -17.543 1.00 72.50 C ATOM 343 C GLU A 23 12.467 -10.688 -16.852 1.00 73.15 C ATOM 344 O GLU A 23 13.512 -10.200 -16.420 1.00 53.25 O ATOM 345 CB GLU A 23 11.355 -10.167 -19.031 1.00 42.13 C ATOM 346 CG GLU A 23 10.045 -10.816 -19.445 1.00 54.44 C ATOM 347 CD GLU A 23 10.054 -12.320 -19.250 1.00 41.24 C ATOM 348 OE1 GLU A 23 10.873 -12.998 -19.906 1.00 33.22 O1- ATOM 349 OE2 GLU A 23 9.240 -12.819 -18.444 1.00 62.21 O ATOM 0 H GLU A 23 12.656 -8.127 -17.693 1.00 73.11 H new ATOM 0 HA GLU A 23 10.451 -10.009 -17.087 1.00 72.50 H new ATOM 0 HB2 GLU A 23 11.502 -9.260 -19.617 1.00 42.13 H new ATOM 0 HB3 GLU A 23 12.177 -10.840 -19.274 1.00 42.13 H new ATOM 0 HG2 GLU A 23 9.230 -10.383 -18.866 1.00 54.44 H new ATOM 0 HG3 GLU A 23 9.847 -10.590 -20.493 1.00 54.44 H new ATOM 356 N CYS A 24 12.177 -11.980 -16.749 1.00 3.15 N ATOM 357 CA CYS A 24 13.087 -12.921 -16.109 1.00 43.32 C ATOM 358 C CYS A 24 13.998 -13.582 -17.140 1.00 13.33 C ATOM 359 O CYS A 24 13.538 -14.330 -18.003 1.00 71.04 O ATOM 360 CB CYS A 24 12.299 -13.990 -15.349 1.00 63.05 C ATOM 361 SG CYS A 24 13.339 -15.268 -14.571 1.00 51.21 S ATOM 0 H CYS A 24 11.317 -12.400 -17.101 1.00 3.15 H new ATOM 0 HA CYS A 24 13.706 -12.367 -15.404 1.00 43.32 H new ATOM 0 HB2 CYS A 24 11.700 -13.505 -14.578 1.00 63.05 H new ATOM 0 HB3 CYS A 24 11.604 -14.472 -16.037 1.00 63.05 H new ATOM 366 N TYR A 25 15.293 -13.301 -17.043 1.00 42.15 N ATOM 367 CA TYR A 25 16.269 -13.865 -17.968 1.00 43.13 C ATOM 368 C TYR A 25 16.898 -15.130 -17.390 1.00 24.34 C ATOM 369 O TYR A 25 17.285 -15.168 -16.222 1.00 2.23 O ATOM 370 CB TYR A 25 17.359 -12.839 -18.281 1.00 24.23 C ATOM 371 CG TYR A 25 18.278 -13.257 -19.407 1.00 72.44 C ATOM 372 CD1 TYR A 25 17.886 -13.134 -20.733 1.00 1.13 C ATOM 373 CD2 TYR A 25 19.541 -13.774 -19.142 1.00 73.43 C ATOM 374 CE1 TYR A 25 18.723 -13.516 -21.764 1.00 40.22 C ATOM 375 CE2 TYR A 25 20.385 -14.157 -20.167 1.00 20.10 C ATOM 376 CZ TYR A 25 19.971 -14.026 -21.476 1.00 72.10 C ATOM 377 OH TYR A 25 20.808 -14.406 -22.500 1.00 42.01 O ATOM 0 H TYR A 25 15.691 -12.686 -16.333 1.00 42.15 H new ATOM 0 HA TYR A 25 15.749 -14.126 -18.890 1.00 43.13 H new ATOM 0 HB2 TYR A 25 16.890 -11.890 -18.540 1.00 24.23 H new ATOM 0 HB3 TYR A 25 17.953 -12.667 -17.383 1.00 24.23 H new ATOM 0 HD1 TYR A 25 16.910 -12.733 -20.963 1.00 1.13 H new ATOM 0 HD2 TYR A 25 19.868 -13.878 -18.118 1.00 73.43 H new ATOM 0 HE1 TYR A 25 18.401 -13.416 -22.790 1.00 40.22 H new ATOM 0 HE2 TYR A 25 21.363 -14.557 -19.944 1.00 20.10 H new ATOM 0 HH TYR A 25 21.649 -14.743 -22.127 1.00 42.01 H new ATOM 520 N VAL A 33 18.264 -13.335 -13.586 1.00 62.34 N ATOM 521 CA VAL A 33 18.070 -11.979 -13.084 1.00 22.01 C ATOM 522 C VAL A 33 17.107 -11.197 -13.972 1.00 53.22 C ATOM 523 O VAL A 33 16.862 -11.571 -15.119 1.00 65.03 O ATOM 524 CB VAL A 33 19.405 -11.216 -12.997 1.00 32.31 C ATOM 525 CG1 VAL A 33 20.489 -12.103 -12.403 1.00 3.23 C ATOM 526 CG2 VAL A 33 19.816 -10.703 -14.369 1.00 64.44 C ATOM 0 HA VAL A 33 17.646 -12.069 -12.084 1.00 22.01 H new ATOM 0 HB VAL A 33 19.271 -10.357 -12.339 1.00 32.31 H new ATOM 0 HG11 VAL A 33 21.425 -11.547 -12.349 1.00 3.23 H new ATOM 0 HG12 VAL A 33 20.195 -12.416 -11.401 1.00 3.23 H new ATOM 0 HG13 VAL A 33 20.625 -12.982 -13.032 1.00 3.23 H new ATOM 0 HG21 VAL A 33 20.761 -10.166 -14.289 1.00 64.44 H new ATOM 0 HG22 VAL A 33 19.933 -11.544 -15.052 1.00 64.44 H new ATOM 0 HG23 VAL A 33 19.048 -10.030 -14.751 1.00 64.44 H new ATOM 536 N CYS A 34 16.566 -10.110 -13.434 1.00 44.23 N ATOM 537 CA CYS A 34 15.630 -9.274 -14.176 1.00 2.34 C ATOM 538 C CYS A 34 16.336 -8.553 -15.322 1.00 74.42 C ATOM 539 O CYS A 34 17.493 -8.151 -15.198 1.00 63.45 O ATOM 540 CB CYS A 34 14.975 -8.253 -13.243 1.00 12.11 C ATOM 541 SG CYS A 34 13.859 -8.988 -12.004 1.00 33.54 S ATOM 0 H CYS A 34 16.760 -9.787 -12.486 1.00 44.23 H new ATOM 0 HA CYS A 34 14.859 -9.920 -14.596 1.00 2.34 H new ATOM 0 HB2 CYS A 34 15.756 -7.694 -12.727 1.00 12.11 H new ATOM 0 HB3 CYS A 34 14.414 -7.536 -13.843 1.00 12.11 H new ATOM 546 N VAL A 35 15.629 -8.393 -16.436 1.00 52.22 N ATOM 547 CA VAL A 35 16.186 -7.720 -17.604 1.00 73.22 C ATOM 548 C VAL A 35 15.161 -6.789 -18.242 1.00 34.14 C ATOM 549 O VAL A 35 13.952 -6.987 -18.130 1.00 74.20 O ATOM 550 CB VAL A 35 16.669 -8.733 -18.659 1.00 22.11 C ATOM 551 CG1 VAL A 35 17.899 -9.477 -18.160 1.00 55.34 C ATOM 552 CG2 VAL A 35 15.555 -9.706 -19.012 1.00 13.23 C ATOM 0 H VAL A 35 14.670 -8.720 -16.555 1.00 52.22 H new ATOM 0 HA VAL A 35 17.038 -7.135 -17.256 1.00 73.22 H new ATOM 0 HB VAL A 35 16.944 -8.188 -19.562 1.00 22.11 H new ATOM 0 HG11 VAL A 35 18.226 -10.188 -18.918 1.00 55.34 H new ATOM 0 HG12 VAL A 35 18.700 -8.764 -17.961 1.00 55.34 H new ATOM 0 HG13 VAL A 35 17.653 -10.012 -17.243 1.00 55.34 H new ATOM 0 HG21 VAL A 35 15.914 -10.414 -19.759 1.00 13.23 H new ATOM 0 HG22 VAL A 35 15.247 -10.247 -18.117 1.00 13.23 H new ATOM 0 HG23 VAL A 35 14.705 -9.155 -19.414 1.00 13.23 H new ATOM 562 N PRO A 36 15.655 -5.747 -18.928 1.00 14.42 N ATOM 563 CA PRO A 36 14.799 -4.765 -19.599 1.00 15.12 C ATOM 564 C PRO A 36 14.083 -5.351 -20.811 1.00 33.54 C ATOM 565 O PRO A 36 14.669 -6.113 -21.580 1.00 61.25 O ATOM 566 CB PRO A 36 15.783 -3.675 -20.033 1.00 24.35 C ATOM 567 CG PRO A 36 17.093 -4.374 -20.153 1.00 33.43 C ATOM 568 CD PRO A 36 17.087 -5.450 -19.103 1.00 44.32 C ATOM 0 HA PRO A 36 14.003 -4.405 -18.947 1.00 15.12 H new ATOM 0 HB2 PRO A 36 15.485 -3.227 -20.981 1.00 24.35 H new ATOM 0 HB3 PRO A 36 15.830 -2.869 -19.300 1.00 24.35 H new ATOM 0 HG2 PRO A 36 17.218 -4.801 -21.148 1.00 33.43 H new ATOM 0 HG3 PRO A 36 17.920 -3.682 -19.997 1.00 33.43 H new ATOM 0 HD2 PRO A 36 17.643 -6.330 -19.426 1.00 44.32 H new ATOM 0 HD3 PRO A 36 17.543 -5.108 -18.174 1.00 44.32 H new ATOM 576 N ILE A 37 12.816 -4.988 -20.977 1.00 43.04 N ATOM 577 CA ILE A 37 12.022 -5.478 -22.097 1.00 30.13 C ATOM 578 C ILE A 37 12.124 -4.539 -23.295 1.00 62.14 C ATOM 579 O ILE A 37 11.853 -3.341 -23.201 1.00 13.55 O ATOM 580 CB ILE A 37 10.540 -5.639 -21.710 1.00 53.44 C ATOM 581 CG1 ILE A 37 10.394 -6.660 -20.580 1.00 32.33 C ATOM 582 CG2 ILE A 37 9.719 -6.059 -22.920 1.00 52.54 C ATOM 583 CD1 ILE A 37 9.192 -6.415 -19.695 1.00 30.21 C ATOM 0 H ILE A 37 12.317 -4.356 -20.350 1.00 43.04 H new ATOM 0 HA ILE A 37 12.426 -6.454 -22.367 1.00 30.13 H new ATOM 0 HB ILE A 37 10.165 -4.678 -21.357 1.00 53.44 H new ATOM 0 HG12 ILE A 37 10.320 -7.658 -21.011 1.00 32.33 H new ATOM 0 HG13 ILE A 37 11.295 -6.643 -19.967 1.00 32.33 H new ATOM 0 HG21 ILE A 37 8.674 -6.169 -22.630 1.00 52.54 H new ATOM 0 HG22 ILE A 37 9.802 -5.300 -23.698 1.00 52.54 H new ATOM 0 HG23 ILE A 37 10.092 -7.010 -23.300 1.00 52.54 H new ATOM 0 HD11 ILE A 37 9.152 -7.177 -18.916 1.00 30.21 H new ATOM 0 HD12 ILE A 37 9.273 -5.430 -19.235 1.00 30.21 H new ATOM 0 HD13 ILE A 37 8.283 -6.461 -20.295 1.00 30.21 H new ATOM 595 N PRO A 38 12.522 -5.093 -24.449 1.00 44.01 N ATOM 596 CA PRO A 38 12.666 -4.324 -25.689 1.00 45.20 C ATOM 597 C PRO A 38 11.322 -3.876 -26.253 1.00 54.33 C ATOM 598 O PRO A 38 10.451 -4.698 -26.533 1.00 60.25 O ATOM 599 CB PRO A 38 13.345 -5.311 -26.642 1.00 73.53 C ATOM 600 CG PRO A 38 12.964 -6.656 -26.128 1.00 4.32 C ATOM 601 CD PRO A 38 12.860 -6.514 -24.634 1.00 74.43 C ATOM 0 HA PRO A 38 13.229 -3.404 -25.535 1.00 45.20 H new ATOM 0 HB2 PRO A 38 13.005 -5.168 -27.668 1.00 73.53 H new ATOM 0 HB3 PRO A 38 14.427 -5.180 -26.643 1.00 73.53 H new ATOM 0 HG2 PRO A 38 12.016 -6.983 -26.556 1.00 4.32 H new ATOM 0 HG3 PRO A 38 13.711 -7.403 -26.398 1.00 4.32 H new ATOM 0 HD2 PRO A 38 12.091 -7.167 -24.221 1.00 74.43 H new ATOM 0 HD3 PRO A 38 13.797 -6.772 -24.140 1.00 74.43 H new ATOM 609 N GLY A 39 11.160 -2.567 -26.418 1.00 4.32 N ATOM 610 CA GLY A 39 9.920 -2.033 -26.949 1.00 65.10 C ATOM 611 C GLY A 39 8.870 -1.829 -25.874 1.00 13.00 C ATOM 612 O GLY A 39 7.699 -1.597 -26.176 1.00 24.44 O ATOM 0 H GLY A 39 11.866 -1.866 -26.193 1.00 4.32 H new ATOM 0 HA2 GLY A 39 10.119 -1.082 -27.443 1.00 65.10 H new ATOM 0 HA3 GLY A 39 9.531 -2.711 -27.708 1.00 65.10 H new ATOM 616 N PHE A 40 9.288 -1.918 -24.616 1.00 1.42 N ATOM 617 CA PHE A 40 8.375 -1.743 -23.493 1.00 63.23 C ATOM 618 C PHE A 40 7.770 -0.342 -23.495 1.00 75.24 C ATOM 619 O PHE A 40 8.421 0.626 -23.888 1.00 4.41 O ATOM 620 CB PHE A 40 9.104 -1.994 -22.171 1.00 21.42 C ATOM 621 CG PHE A 40 8.366 -1.474 -20.971 1.00 11.33 C ATOM 622 CD1 PHE A 40 7.308 -2.186 -20.430 1.00 4.14 C ATOM 623 CD2 PHE A 40 8.729 -0.273 -20.384 1.00 44.51 C ATOM 624 CE1 PHE A 40 6.627 -1.711 -19.325 1.00 25.44 C ATOM 625 CE2 PHE A 40 8.053 0.207 -19.279 1.00 1.00 C ATOM 626 CZ PHE A 40 6.999 -0.512 -18.750 1.00 62.30 C ATOM 0 H PHE A 40 10.253 -2.110 -24.349 1.00 1.42 H new ATOM 0 HA PHE A 40 7.568 -2.468 -23.598 1.00 63.23 H new ATOM 0 HB2 PHE A 40 9.265 -3.065 -22.052 1.00 21.42 H new ATOM 0 HB3 PHE A 40 10.088 -1.526 -22.213 1.00 21.42 H new ATOM 0 HD1 PHE A 40 7.012 -3.123 -20.877 1.00 4.14 H new ATOM 0 HD2 PHE A 40 9.550 0.295 -20.795 1.00 44.51 H new ATOM 0 HE1 PHE A 40 5.805 -2.277 -18.912 1.00 25.44 H new ATOM 0 HE2 PHE A 40 8.348 1.143 -18.829 1.00 1.00 H new ATOM 0 HZ PHE A 40 6.467 -0.137 -17.888 1.00 62.30 H new ATOM 636 N CYS A 41 6.521 -0.243 -23.054 1.00 41.12 N ATOM 637 CA CYS A 41 5.826 1.038 -23.006 1.00 52.51 C ATOM 638 C CYS A 41 4.642 0.978 -22.045 1.00 43.12 C ATOM 639 O CYS A 41 4.470 0.001 -21.314 1.00 21.44 O ATOM 640 CB CYS A 41 5.343 1.433 -24.402 1.00 65.44 C ATOM 641 SG CYS A 41 4.019 0.369 -25.060 1.00 51.34 S ATOM 0 H CYS A 41 5.969 -1.035 -22.724 1.00 41.12 H new ATOM 0 HA CYS A 41 6.528 1.790 -22.645 1.00 52.51 H new ATOM 0 HB2 CYS A 41 4.986 2.463 -24.373 1.00 65.44 H new ATOM 0 HB3 CYS A 41 6.189 1.408 -25.088 1.00 65.44 H new ATOM 646 N LEU A 42 3.829 2.029 -22.051 1.00 12.45 N ATOM 647 CA LEU A 42 2.661 2.097 -21.180 1.00 22.41 C ATOM 648 C LEU A 42 1.394 2.362 -21.988 1.00 51.03 C ATOM 649 O LEU A 42 1.452 2.582 -23.198 1.00 23.33 O ATOM 650 CB LEU A 42 2.846 3.192 -20.129 1.00 3.12 C ATOM 651 CG LEU A 42 4.216 3.247 -19.451 1.00 35.22 C ATOM 652 CD1 LEU A 42 4.321 4.474 -18.559 1.00 14.43 C ATOM 653 CD2 LEU A 42 4.464 1.978 -18.649 1.00 64.35 C ATOM 0 H LEU A 42 3.957 2.845 -22.649 1.00 12.45 H new ATOM 0 HA LEU A 42 2.557 1.135 -20.679 1.00 22.41 H new ATOM 0 HB2 LEU A 42 2.657 4.156 -20.601 1.00 3.12 H new ATOM 0 HB3 LEU A 42 2.086 3.060 -19.358 1.00 3.12 H new ATOM 0 HG LEU A 42 4.981 3.320 -20.224 1.00 35.22 H new ATOM 0 HD11 LEU A 42 5.302 4.496 -18.085 1.00 14.43 H new ATOM 0 HD12 LEU A 42 4.188 5.373 -19.160 1.00 14.43 H new ATOM 0 HD13 LEU A 42 3.548 4.433 -17.791 1.00 14.43 H new ATOM 0 HD21 LEU A 42 5.443 2.034 -18.173 1.00 64.35 H new ATOM 0 HD22 LEU A 42 3.694 1.875 -17.884 1.00 64.35 H new ATOM 0 HD23 LEU A 42 4.433 1.115 -19.314 1.00 64.35 H new ATOM 665 N VAL A 43 0.251 2.342 -21.311 1.00 43.30 N ATOM 666 CA VAL A 43 -1.031 2.582 -21.964 1.00 31.01 C ATOM 667 C VAL A 43 -1.698 3.840 -21.419 1.00 54.02 C ATOM 668 O VAL A 43 -1.128 4.549 -20.590 1.00 1.44 O ATOM 669 CB VAL A 43 -1.986 1.388 -21.785 1.00 21.11 C ATOM 670 CG1 VAL A 43 -1.468 0.172 -22.538 1.00 24.03 C ATOM 671 CG2 VAL A 43 -2.171 1.072 -20.309 1.00 2.01 C ATOM 0 H VAL A 43 0.186 2.162 -20.309 1.00 43.30 H new ATOM 0 HA VAL A 43 -0.825 2.715 -23.026 1.00 31.01 H new ATOM 0 HB VAL A 43 -2.957 1.656 -22.201 1.00 21.11 H new ATOM 0 HG11 VAL A 43 -2.156 -0.662 -22.400 1.00 24.03 H new ATOM 0 HG12 VAL A 43 -1.391 0.407 -23.600 1.00 24.03 H new ATOM 0 HG13 VAL A 43 -0.485 -0.102 -22.155 1.00 24.03 H new ATOM 0 HG21 VAL A 43 -2.849 0.225 -20.200 1.00 2.01 H new ATOM 0 HG22 VAL A 43 -1.206 0.823 -19.866 1.00 2.01 H new ATOM 0 HG23 VAL A 43 -2.590 1.940 -19.801 1.00 2.01 H new ATOM 681 N LYS A 44 -2.910 4.111 -21.889 1.00 2.34 N ATOM 682 CA LYS A 44 -3.659 5.282 -21.448 1.00 53.21 C ATOM 683 C LYS A 44 -4.363 5.010 -20.122 1.00 52.14 C ATOM 684 O LYS A 44 -5.087 5.861 -19.607 1.00 22.22 O ATOM 685 CB LYS A 44 -4.685 5.686 -22.508 1.00 61.32 C ATOM 686 CG LYS A 44 -5.770 4.646 -22.733 1.00 71.24 C ATOM 687 CD LYS A 44 -5.607 3.950 -24.073 1.00 71.12 C ATOM 688 CE LYS A 44 -6.915 3.332 -24.544 1.00 11.52 C ATOM 689 NZ LYS A 44 -6.785 2.723 -25.896 1.00 43.31 N1+ ATOM 0 H LYS A 44 -3.396 3.535 -22.576 1.00 2.34 H new ATOM 0 HA LYS A 44 -2.953 6.100 -21.304 1.00 53.21 H new ATOM 0 HB2 LYS A 44 -5.150 6.626 -22.211 1.00 61.32 H new ATOM 0 HB3 LYS A 44 -4.168 5.870 -23.450 1.00 61.32 H new ATOM 0 HG2 LYS A 44 -5.738 3.907 -21.932 1.00 71.24 H new ATOM 0 HG3 LYS A 44 -6.748 5.124 -22.687 1.00 71.24 H new ATOM 0 HD2 LYS A 44 -5.254 4.666 -24.815 1.00 71.12 H new ATOM 0 HD3 LYS A 44 -4.846 3.174 -23.991 1.00 71.12 H new ATOM 0 HE2 LYS A 44 -7.234 2.571 -23.832 1.00 11.52 H new ATOM 0 HE3 LYS A 44 -7.692 4.096 -24.563 1.00 11.52 H new ATOM 0 HZ1 LYS A 44 -7.697 2.313 -26.181 1.00 43.31 H new ATOM 0 HZ2 LYS A 44 -6.505 3.454 -26.581 1.00 43.31 H new ATOM 0 HZ3 LYS A 44 -6.062 1.976 -25.872 1.00 43.31 H new ATOM 703 N TRP A 45 -4.143 3.820 -19.574 1.00 61.52 N ATOM 704 CA TRP A 45 -4.755 3.438 -18.307 1.00 74.50 C ATOM 705 C TRP A 45 -3.693 3.035 -17.289 1.00 42.02 C ATOM 706 O TRP A 45 -3.993 2.380 -16.290 1.00 73.52 O ATOM 707 CB TRP A 45 -5.739 2.287 -18.519 1.00 42.20 C ATOM 708 CG TRP A 45 -6.895 2.649 -19.401 1.00 43.15 C ATOM 709 CD1 TRP A 45 -7.153 2.168 -20.654 1.00 21.34 C ATOM 710 CD2 TRP A 45 -7.948 3.571 -19.098 1.00 53.41 C ATOM 711 NE1 TRP A 45 -8.303 2.735 -21.147 1.00 41.43 N ATOM 712 CE2 TRP A 45 -8.810 3.598 -20.212 1.00 25.41 C ATOM 713 CE3 TRP A 45 -8.248 4.373 -17.994 1.00 1.32 C ATOM 714 CZ2 TRP A 45 -9.950 4.399 -20.252 1.00 64.03 C ATOM 715 CZ3 TRP A 45 -9.379 5.167 -18.035 1.00 34.23 C ATOM 716 CH2 TRP A 45 -10.219 5.174 -19.156 1.00 24.53 C ATOM 0 H TRP A 45 -3.546 3.104 -19.987 1.00 61.52 H new ATOM 0 HA TRP A 45 -5.295 4.301 -17.918 1.00 74.50 H new ATOM 0 HB2 TRP A 45 -5.209 1.441 -18.956 1.00 42.20 H new ATOM 0 HB3 TRP A 45 -6.118 1.960 -17.551 1.00 42.20 H new ATOM 0 HD1 TRP A 45 -6.543 1.448 -21.179 1.00 21.34 H new ATOM 0 HE1 TRP A 45 -8.713 2.544 -22.061 1.00 41.43 H new ATOM 0 HE3 TRP A 45 -7.608 4.373 -17.124 1.00 1.32 H new ATOM 0 HZ2 TRP A 45 -10.598 4.408 -21.116 1.00 64.03 H new ATOM 0 HZ3 TRP A 45 -9.619 5.793 -17.188 1.00 34.23 H new ATOM 0 HH2 TRP A 45 -11.097 5.804 -19.156 1.00 24.53 H new ATOM 727 N LYS A 46 -2.451 3.428 -17.548 1.00 42.21 N ATOM 728 CA LYS A 46 -1.345 3.110 -16.654 1.00 51.21 C ATOM 729 C LYS A 46 -0.741 4.379 -16.061 1.00 0.41 C ATOM 730 O LYS A 46 -0.742 5.432 -16.697 1.00 73.52 O ATOM 731 CB LYS A 46 -0.268 2.322 -17.404 1.00 62.45 C ATOM 732 CG LYS A 46 -0.583 0.842 -17.544 1.00 61.44 C ATOM 733 CD LYS A 46 0.217 0.005 -16.560 1.00 44.12 C ATOM 734 CE LYS A 46 0.612 -1.334 -17.159 1.00 21.31 C ATOM 735 NZ LYS A 46 1.140 -2.271 -16.128 1.00 41.31 N1+ ATOM 0 H LYS A 46 -2.185 3.968 -18.371 1.00 42.21 H new ATOM 0 HA LYS A 46 -1.733 2.499 -15.839 1.00 51.21 H new ATOM 0 HB2 LYS A 46 -0.140 2.753 -18.397 1.00 62.45 H new ATOM 0 HB3 LYS A 46 0.682 2.435 -16.882 1.00 62.45 H new ATOM 0 HG2 LYS A 46 -1.648 0.679 -17.380 1.00 61.44 H new ATOM 0 HG3 LYS A 46 -0.364 0.517 -18.561 1.00 61.44 H new ATOM 0 HD2 LYS A 46 1.113 0.550 -16.262 1.00 44.12 H new ATOM 0 HD3 LYS A 46 -0.372 -0.159 -15.657 1.00 44.12 H new ATOM 0 HE2 LYS A 46 -0.253 -1.782 -17.648 1.00 21.31 H new ATOM 0 HE3 LYS A 46 1.368 -1.178 -17.929 1.00 21.31 H new ATOM 0 HZ1 LYS A 46 1.398 -3.173 -16.578 1.00 41.31 H new ATOM 0 HZ2 LYS A 46 1.981 -1.855 -15.679 1.00 41.31 H new ATOM 0 HZ3 LYS A 46 0.410 -2.440 -15.407 1.00 41.31 H new ATOM 749 N GLN A 47 -0.223 4.269 -14.843 1.00 64.53 N ATOM 750 CA GLN A 47 0.384 5.407 -14.165 1.00 74.13 C ATOM 751 C GLN A 47 1.483 6.027 -15.022 1.00 13.14 C ATOM 752 O GLN A 47 2.225 5.321 -15.706 1.00 23.10 O ATOM 753 CB GLN A 47 0.957 4.979 -12.813 1.00 24.11 C ATOM 754 CG GLN A 47 0.080 5.364 -11.632 1.00 62.21 C ATOM 755 CD GLN A 47 0.164 4.367 -10.493 1.00 72.54 C ATOM 756 OE1 GLN A 47 0.986 3.449 -10.516 1.00 23.43 O ATOM 757 NE2 GLN A 47 -0.687 4.541 -9.489 1.00 45.00 N ATOM 0 H GLN A 47 -0.212 3.403 -14.305 1.00 64.53 H new ATOM 0 HA GLN A 47 -0.392 6.155 -14.001 1.00 74.13 H new ATOM 0 HB2 GLN A 47 1.098 3.898 -12.813 1.00 24.11 H new ATOM 0 HB3 GLN A 47 1.942 5.429 -12.686 1.00 24.11 H new ATOM 0 HG2 GLN A 47 0.376 6.349 -11.270 1.00 62.21 H new ATOM 0 HG3 GLN A 47 -0.955 5.444 -11.964 1.00 62.21 H new ATOM 0 HE21 GLN A 47 -1.351 5.315 -9.512 1.00 45.00 H new ATOM 0 HE22 GLN A 47 -0.677 3.901 -8.695 1.00 45.00 H new ATOM 766 N CYS A 48 1.583 7.352 -14.981 1.00 31.24 N ATOM 767 CA CYS A 48 2.589 8.068 -15.754 1.00 22.31 C ATOM 768 C CYS A 48 3.709 8.576 -14.850 1.00 55.30 C ATOM 769 O CYS A 48 4.826 8.824 -15.306 1.00 50.32 O ATOM 770 CB CYS A 48 1.951 9.240 -16.502 1.00 73.10 C ATOM 771 SG CYS A 48 1.689 10.723 -15.476 1.00 25.31 S ATOM 0 H CYS A 48 0.978 7.951 -14.419 1.00 31.24 H new ATOM 0 HA CYS A 48 3.016 7.374 -16.478 1.00 22.31 H new ATOM 0 HB2 CYS A 48 2.584 9.504 -17.349 1.00 73.10 H new ATOM 0 HB3 CYS A 48 0.992 8.919 -16.909 1.00 73.10 H new ATOM 776 N ASP A 49 3.401 8.730 -13.567 1.00 45.13 N ATOM 777 CA ASP A 49 4.381 9.208 -12.598 1.00 34.44 C ATOM 778 C ASP A 49 5.674 8.405 -12.692 1.00 31.03 C ATOM 779 O ASP A 49 5.687 7.198 -12.453 1.00 25.13 O ATOM 780 CB ASP A 49 3.813 9.120 -11.181 1.00 20.02 C ATOM 781 CG ASP A 49 4.358 10.203 -10.270 1.00 23.14 C ATOM 782 OD1 ASP A 49 3.966 11.376 -10.443 1.00 10.54 O1- ATOM 783 OD2 ASP A 49 5.176 9.877 -9.385 1.00 41.44 O ATOM 0 H ASP A 49 2.481 8.531 -13.174 1.00 45.13 H new ATOM 0 HA ASP A 49 4.604 10.250 -12.827 1.00 34.44 H new ATOM 0 HB2 ASP A 49 2.727 9.197 -11.223 1.00 20.02 H new ATOM 0 HB3 ASP A 49 4.047 8.143 -10.759 1.00 20.02 H new ATOM 788 N GLY A 50 6.763 9.083 -13.042 1.00 64.44 N ATOM 789 CA GLY A 50 8.046 8.417 -13.163 1.00 42.12 C ATOM 790 C GLY A 50 8.294 7.884 -14.561 1.00 40.31 C ATOM 791 O GLY A 50 9.436 7.831 -15.019 1.00 15.21 O ATOM 0 H GLY A 50 6.779 10.083 -13.244 1.00 64.44 H new ATOM 0 HA2 GLY A 50 8.840 9.115 -12.897 1.00 42.12 H new ATOM 0 HA3 GLY A 50 8.093 7.594 -12.450 1.00 42.12 H new ATOM 795 N ARG A 51 7.223 7.485 -15.238 1.00 1.11 N ATOM 796 CA ARG A 51 7.329 6.951 -16.590 1.00 3.05 C ATOM 797 C ARG A 51 6.701 7.905 -17.603 1.00 2.25 C ATOM 798 O ARG A 51 6.089 7.472 -18.580 1.00 3.34 O ATOM 799 CB ARG A 51 6.652 5.582 -16.675 1.00 51.11 C ATOM 800 CG ARG A 51 7.184 4.576 -15.667 1.00 20.31 C ATOM 801 CD ARG A 51 8.659 4.288 -15.891 1.00 11.03 C ATOM 802 NE ARG A 51 9.240 3.517 -14.794 1.00 71.21 N ATOM 803 CZ ARG A 51 10.420 2.912 -14.866 1.00 71.51 C ATOM 804 NH1 ARG A 51 11.143 2.989 -15.975 1.00 5.32 N1+ ATOM 805 NH2 ARG A 51 10.881 2.230 -13.825 1.00 71.12 N ATOM 0 H ARG A 51 6.272 7.521 -14.872 1.00 1.11 H new ATOM 0 HA ARG A 51 8.387 6.841 -16.828 1.00 3.05 H new ATOM 0 HB2 ARG A 51 5.580 5.706 -16.521 1.00 51.11 H new ATOM 0 HB3 ARG A 51 6.785 5.182 -17.680 1.00 51.11 H new ATOM 0 HG2 ARG A 51 7.037 4.959 -14.657 1.00 20.31 H new ATOM 0 HG3 ARG A 51 6.616 3.649 -15.743 1.00 20.31 H new ATOM 0 HD2 ARG A 51 8.783 3.740 -16.825 1.00 11.03 H new ATOM 0 HD3 ARG A 51 9.199 5.228 -15.999 1.00 11.03 H new ATOM 0 HE ARG A 51 8.710 3.439 -13.926 1.00 71.21 H new ATOM 0 HH11 ARG A 51 10.793 3.514 -16.776 1.00 5.32 H new ATOM 0 HH12 ARG A 51 12.049 2.523 -16.027 1.00 5.32 H new ATOM 0 HH21 ARG A 51 10.329 2.170 -12.969 1.00 71.12 H new ATOM 0 HH22 ARG A 51 11.787 1.765 -13.881 1.00 71.12 H new ATOM 819 N GLU A 52 6.857 9.203 -17.363 1.00 24.42 N ATOM 820 CA GLU A 52 6.304 10.216 -18.253 1.00 31.15 C ATOM 821 C GLU A 52 6.939 10.128 -19.638 1.00 45.14 C ATOM 822 O GLU A 52 6.403 10.656 -20.612 1.00 54.45 O ATOM 823 CB GLU A 52 6.522 11.614 -17.668 1.00 70.10 C ATOM 824 CG GLU A 52 7.984 12.016 -17.583 1.00 13.21 C ATOM 825 CD GLU A 52 8.253 13.001 -16.460 1.00 41.43 C ATOM 826 OE1 GLU A 52 7.873 14.182 -16.602 1.00 61.42 O ATOM 827 OE2 GLU A 52 8.843 12.589 -15.440 1.00 51.44 O1- ATOM 0 H GLU A 52 7.362 9.577 -16.560 1.00 24.42 H new ATOM 0 HA GLU A 52 5.234 10.033 -18.350 1.00 31.15 H new ATOM 0 HB2 GLU A 52 5.989 12.342 -18.279 1.00 70.10 H new ATOM 0 HB3 GLU A 52 6.084 11.654 -16.671 1.00 70.10 H new ATOM 0 HG2 GLU A 52 8.594 11.125 -17.434 1.00 13.21 H new ATOM 0 HG3 GLU A 52 8.291 12.458 -18.531 1.00 13.21 H new ATOM 834 N ARG A 53 8.082 9.456 -19.716 1.00 4.13 N ATOM 835 CA ARG A 53 8.792 9.300 -20.981 1.00 53.25 C ATOM 836 C ARG A 53 8.972 7.825 -21.324 1.00 61.40 C ATOM 837 O ARG A 53 9.901 7.453 -22.042 1.00 72.20 O ATOM 838 CB ARG A 53 10.155 9.990 -20.915 1.00 72.43 C ATOM 839 CG ARG A 53 10.095 11.406 -20.365 1.00 65.33 C ATOM 840 CD ARG A 53 11.418 12.133 -20.552 1.00 3.24 C ATOM 841 NE ARG A 53 11.646 12.504 -21.947 1.00 34.41 N ATOM 842 CZ ARG A 53 12.527 13.421 -22.328 1.00 52.53 C ATOM 843 NH1 ARG A 53 13.260 14.058 -21.424 1.00 75.13 N1+ ATOM 844 NH2 ARG A 53 12.677 13.703 -23.615 1.00 14.35 N ATOM 0 H ARG A 53 8.537 9.011 -18.919 1.00 4.13 H new ATOM 0 HA ARG A 53 8.195 9.767 -21.764 1.00 53.25 H new ATOM 0 HB2 ARG A 53 10.824 9.396 -20.293 1.00 72.43 H new ATOM 0 HB3 ARG A 53 10.589 10.016 -21.915 1.00 72.43 H new ATOM 0 HG2 ARG A 53 9.301 11.959 -20.867 1.00 65.33 H new ATOM 0 HG3 ARG A 53 9.842 11.375 -19.305 1.00 65.33 H new ATOM 0 HD2 ARG A 53 11.430 13.029 -19.932 1.00 3.24 H new ATOM 0 HD3 ARG A 53 12.233 11.496 -20.208 1.00 3.24 H new ATOM 0 HE ARG A 53 11.098 12.033 -22.667 1.00 34.41 H new ATOM 0 HH11 ARG A 53 13.147 13.844 -20.433 1.00 75.13 H new ATOM 0 HH12 ARG A 53 13.936 14.762 -21.720 1.00 75.13 H new ATOM 0 HH21 ARG A 53 12.115 13.215 -24.313 1.00 14.35 H new ATOM 0 HH22 ARG A 53 13.354 14.408 -23.907 1.00 14.35 H new ATOM 858 N ASP A 54 8.080 6.988 -20.806 1.00 54.44 N ATOM 859 CA ASP A 54 8.141 5.552 -21.057 1.00 31.21 C ATOM 860 C ASP A 54 6.894 5.077 -21.798 1.00 61.13 C ATOM 861 O ASP A 54 6.910 4.042 -22.462 1.00 60.01 O ATOM 862 CB ASP A 54 8.289 4.789 -19.741 1.00 61.24 C ATOM 863 CG ASP A 54 9.265 3.633 -19.849 1.00 62.32 C ATOM 864 OD1 ASP A 54 9.224 2.917 -20.872 1.00 42.43 O1- ATOM 865 OD2 ASP A 54 10.069 3.445 -18.912 1.00 42.13 O ATOM 0 H ASP A 54 7.306 7.279 -20.209 1.00 54.44 H new ATOM 0 HA ASP A 54 9.011 5.354 -21.682 1.00 31.21 H new ATOM 0 HB2 ASP A 54 8.626 5.474 -18.963 1.00 61.24 H new ATOM 0 HB3 ASP A 54 7.315 4.411 -19.432 1.00 61.24 H new ATOM 870 N CYS A 55 5.813 5.842 -21.677 1.00 51.44 N ATOM 871 CA CYS A 55 4.557 5.500 -22.332 1.00 52.31 C ATOM 872 C CYS A 55 4.777 5.212 -23.814 1.00 63.35 C ATOM 873 O CYS A 55 5.824 5.542 -24.373 1.00 61.14 O ATOM 874 CB CYS A 55 3.544 6.634 -22.167 1.00 15.01 C ATOM 875 SG CYS A 55 3.245 7.117 -20.436 1.00 50.34 S ATOM 0 H CYS A 55 5.783 6.703 -21.131 1.00 51.44 H new ATOM 0 HA CYS A 55 4.164 4.600 -21.859 1.00 52.31 H new ATOM 0 HB2 CYS A 55 3.896 7.505 -22.720 1.00 15.01 H new ATOM 0 HB3 CYS A 55 2.599 6.331 -22.617 1.00 15.01 H new ATOM 880 N CYS A 56 3.784 4.596 -24.446 1.00 32.14 N ATOM 881 CA CYS A 56 3.867 4.264 -25.863 1.00 3.14 C ATOM 882 C CYS A 56 3.883 5.528 -26.719 1.00 52.12 C ATOM 883 O CYS A 56 3.829 6.642 -26.199 1.00 1.22 O ATOM 884 CB CYS A 56 2.691 3.374 -26.271 1.00 72.45 C ATOM 885 SG CYS A 56 3.072 1.592 -26.269 1.00 3.31 S ATOM 0 H CYS A 56 2.911 4.316 -23.998 1.00 32.14 H new ATOM 0 HA CYS A 56 4.798 3.722 -26.028 1.00 3.14 H new ATOM 0 HB2 CYS A 56 1.858 3.557 -25.593 1.00 72.45 H new ATOM 0 HB3 CYS A 56 2.359 3.663 -27.268 1.00 72.45 H new ATOM 890 N ALA A 57 3.957 5.345 -28.033 1.00 24.11 N ATOM 891 CA ALA A 57 3.977 6.469 -28.961 1.00 42.23 C ATOM 892 C ALA A 57 2.611 7.144 -29.035 1.00 72.42 C ATOM 893 O ALA A 57 1.605 6.500 -29.332 1.00 32.44 O ATOM 894 CB ALA A 57 4.415 6.007 -30.342 1.00 3.21 C ATOM 0 H ALA A 57 4.004 4.429 -28.479 1.00 24.11 H new ATOM 0 HA ALA A 57 4.695 7.200 -28.591 1.00 42.23 H new ATOM 0 HB1 ALA A 57 4.425 6.857 -31.024 1.00 3.21 H new ATOM 0 HB2 ALA A 57 5.415 5.578 -30.282 1.00 3.21 H new ATOM 0 HB3 ALA A 57 3.719 5.254 -30.711 1.00 3.21 H new ATOM 900 N GLY A 58 2.582 8.445 -28.764 1.00 45.51 N ATOM 901 CA GLY A 58 1.334 9.184 -28.805 1.00 33.35 C ATOM 902 C GLY A 58 0.782 9.467 -27.422 1.00 32.21 C ATOM 903 O GLY A 58 -0.033 10.374 -27.245 1.00 4.20 O ATOM 0 H GLY A 58 3.401 9.001 -28.517 1.00 45.51 H new ATOM 0 HA2 GLY A 58 1.490 10.126 -29.330 1.00 33.35 H new ATOM 0 HA3 GLY A 58 0.599 8.618 -29.377 1.00 33.35 H new ATOM 907 N LEU A 59 1.223 8.689 -26.440 1.00 62.12 N ATOM 908 CA LEU A 59 0.765 8.859 -25.066 1.00 12.44 C ATOM 909 C LEU A 59 1.520 9.992 -24.377 1.00 51.41 C ATOM 910 O LEU A 59 2.481 10.531 -24.924 1.00 13.31 O ATOM 911 CB LEU A 59 0.949 7.558 -24.282 1.00 0.22 C ATOM 912 CG LEU A 59 -0.071 6.454 -24.564 1.00 50.25 C ATOM 913 CD1 LEU A 59 0.229 5.222 -23.725 1.00 1.55 C ATOM 914 CD2 LEU A 59 -1.484 6.953 -24.297 1.00 50.20 C ATOM 0 H LEU A 59 1.897 7.934 -26.570 1.00 62.12 H new ATOM 0 HA LEU A 59 -0.294 9.115 -25.091 1.00 12.44 H new ATOM 0 HB2 LEU A 59 1.945 7.168 -24.493 1.00 0.22 H new ATOM 0 HB3 LEU A 59 0.917 7.791 -23.218 1.00 0.22 H new ATOM 0 HG LEU A 59 0.003 6.178 -25.616 1.00 50.25 H new ATOM 0 HD11 LEU A 59 -0.507 4.448 -23.940 1.00 1.55 H new ATOM 0 HD12 LEU A 59 1.226 4.852 -23.966 1.00 1.55 H new ATOM 0 HD13 LEU A 59 0.184 5.482 -22.667 1.00 1.55 H new ATOM 0 HD21 LEU A 59 -2.197 6.155 -24.503 1.00 50.20 H new ATOM 0 HD22 LEU A 59 -1.571 7.257 -23.254 1.00 50.20 H new ATOM 0 HD23 LEU A 59 -1.697 7.805 -24.943 1.00 50.20 H new ATOM 926 N GLU A 60 1.078 10.345 -23.174 1.00 13.01 N ATOM 927 CA GLU A 60 1.713 11.413 -22.410 1.00 5.33 C ATOM 928 C GLU A 60 1.354 11.312 -20.931 1.00 35.33 C ATOM 929 O GLU A 60 0.428 10.593 -20.553 1.00 50.25 O ATOM 930 CB GLU A 60 1.295 12.778 -22.957 1.00 50.33 C ATOM 931 CG GLU A 60 -0.129 13.168 -22.596 1.00 41.10 C ATOM 932 CD GLU A 60 -0.754 14.101 -23.615 1.00 3.12 C ATOM 933 OE1 GLU A 60 -0.204 15.200 -23.829 1.00 52.34 O ATOM 934 OE2 GLU A 60 -1.795 13.729 -24.198 1.00 2.21 O1- ATOM 0 H GLU A 60 0.283 9.907 -22.708 1.00 13.01 H new ATOM 0 HA GLU A 60 2.793 11.305 -22.511 1.00 5.33 H new ATOM 0 HB2 GLU A 60 1.978 13.537 -22.577 1.00 50.33 H new ATOM 0 HB3 GLU A 60 1.397 12.772 -24.042 1.00 50.33 H new ATOM 0 HG2 GLU A 60 -0.738 12.268 -22.511 1.00 41.10 H new ATOM 0 HG3 GLU A 60 -0.133 13.649 -21.618 1.00 41.10 H new ATOM 941 N CYS A 61 2.093 12.037 -20.098 1.00 32.21 N ATOM 942 CA CYS A 61 1.855 12.030 -18.660 1.00 32.23 C ATOM 943 C CYS A 61 0.626 12.864 -18.308 1.00 41.14 C ATOM 944 O CYS A 61 0.707 14.085 -18.185 1.00 25.31 O ATOM 945 CB CYS A 61 3.079 12.567 -17.916 1.00 74.11 C ATOM 946 SG CYS A 61 3.175 12.051 -16.172 1.00 3.45 S ATOM 0 H CYS A 61 2.862 12.637 -20.395 1.00 32.21 H new ATOM 0 HA CYS A 61 1.674 11.000 -18.352 1.00 32.23 H new ATOM 0 HB2 CYS A 61 3.979 12.234 -18.432 1.00 74.11 H new ATOM 0 HB3 CYS A 61 3.070 13.656 -17.962 1.00 74.11 H new ATOM 951 N TRP A 62 -0.511 12.193 -18.148 1.00 31.21 N ATOM 952 CA TRP A 62 -1.757 12.872 -17.811 1.00 62.54 C ATOM 953 C TRP A 62 -1.858 13.107 -16.308 1.00 11.34 C ATOM 954 O TRP A 62 -1.727 12.176 -15.514 1.00 63.25 O ATOM 955 CB TRP A 62 -2.954 12.054 -18.295 1.00 22.53 C ATOM 956 CG TRP A 62 -4.194 12.873 -18.490 1.00 0.54 C ATOM 957 CD1 TRP A 62 -4.294 14.234 -18.435 1.00 53.01 C ATOM 958 CD2 TRP A 62 -5.509 12.383 -18.770 1.00 52.14 C ATOM 959 NE1 TRP A 62 -5.593 14.620 -18.664 1.00 22.43 N ATOM 960 CE2 TRP A 62 -6.358 13.503 -18.873 1.00 12.12 C ATOM 961 CE3 TRP A 62 -6.054 11.108 -18.945 1.00 70.44 C ATOM 962 CZ2 TRP A 62 -7.719 13.384 -19.142 1.00 63.23 C ATOM 963 CZ3 TRP A 62 -7.404 10.991 -19.211 1.00 22.24 C ATOM 964 CH2 TRP A 62 -8.225 12.123 -19.308 1.00 43.24 C ATOM 0 H TRP A 62 -0.595 11.181 -18.246 1.00 31.21 H new ATOM 0 HA TRP A 62 -1.763 13.840 -18.312 1.00 62.54 H new ATOM 0 HB2 TRP A 62 -2.696 11.568 -19.236 1.00 22.53 H new ATOM 0 HB3 TRP A 62 -3.160 11.263 -17.574 1.00 22.53 H new ATOM 0 HD1 TRP A 62 -3.473 14.908 -18.240 1.00 53.01 H new ATOM 0 HE1 TRP A 62 -5.932 15.582 -18.676 1.00 22.43 H new ATOM 0 HE3 TRP A 62 -5.430 10.229 -18.873 1.00 70.44 H new ATOM 0 HZ2 TRP A 62 -8.353 14.255 -19.217 1.00 63.23 H new ATOM 0 HZ3 TRP A 62 -7.835 10.010 -19.347 1.00 22.24 H new ATOM 0 HH2 TRP A 62 -9.277 11.998 -19.518 1.00 43.24 H new ATOM 975 N LYS A 63 -2.094 14.357 -15.923 1.00 23.40 N ATOM 976 CA LYS A 63 -2.216 14.715 -14.515 1.00 52.14 C ATOM 977 C LYS A 63 -3.679 14.893 -14.123 1.00 24.33 C ATOM 978 O LYS A 63 -4.278 15.936 -14.381 1.00 41.02 O ATOM 979 CB LYS A 63 -1.439 16.001 -14.226 1.00 44.12 C ATOM 980 CG LYS A 63 -1.162 16.225 -12.749 1.00 53.51 C ATOM 981 CD LYS A 63 -0.322 15.103 -12.162 1.00 4.40 C ATOM 982 CE LYS A 63 -1.123 14.265 -11.178 1.00 40.12 C ATOM 983 NZ LYS A 63 -1.531 15.053 -9.982 1.00 71.35 N1+ ATOM 0 H LYS A 63 -2.205 15.140 -16.568 1.00 23.40 H new ATOM 0 HA LYS A 63 -1.796 13.903 -13.922 1.00 52.14 H new ATOM 0 HB2 LYS A 63 -0.492 15.972 -14.765 1.00 44.12 H new ATOM 0 HB3 LYS A 63 -2.001 16.850 -14.615 1.00 44.12 H new ATOM 0 HG2 LYS A 63 -0.646 17.176 -12.615 1.00 53.51 H new ATOM 0 HG3 LYS A 63 -2.105 16.296 -12.208 1.00 53.51 H new ATOM 0 HD2 LYS A 63 0.050 14.467 -12.965 1.00 4.40 H new ATOM 0 HD3 LYS A 63 0.549 15.524 -11.659 1.00 4.40 H new ATOM 0 HE2 LYS A 63 -2.010 13.872 -11.674 1.00 40.12 H new ATOM 0 HE3 LYS A 63 -0.528 13.408 -10.863 1.00 40.12 H new ATOM 0 HZ1 LYS A 63 -1.682 14.411 -9.178 1.00 71.35 H new ATOM 0 HZ2 LYS A 63 -0.783 15.735 -9.744 1.00 71.35 H new ATOM 0 HZ3 LYS A 63 -2.413 15.564 -10.187 1.00 71.35 H new ATOM 997 N ARG A 64 -4.248 13.868 -13.498 1.00 23.41 N ATOM 998 CA ARG A 64 -5.642 13.912 -13.070 1.00 20.52 C ATOM 999 C ARG A 64 -5.748 13.793 -11.552 1.00 15.01 C ATOM 1000 O ARG A 64 -5.068 12.975 -10.935 1.00 71.20 O ATOM 1001 CB ARG A 64 -6.438 12.788 -13.737 1.00 61.21 C ATOM 1002 CG ARG A 64 -7.179 13.228 -14.989 1.00 3.44 C ATOM 1003 CD ARG A 64 -7.436 12.056 -15.924 1.00 21.45 C ATOM 1004 NE ARG A 64 -8.080 10.939 -15.239 1.00 4.33 N ATOM 1005 CZ ARG A 64 -9.355 10.942 -14.868 1.00 63.22 C ATOM 1006 NH1 ARG A 64 -10.119 11.997 -15.116 1.00 72.12 N1+ ATOM 1007 NH2 ARG A 64 -9.870 9.887 -14.248 1.00 55.42 N ATOM 0 H ARG A 64 -3.766 12.997 -13.276 1.00 23.41 H new ATOM 0 HA ARG A 64 -6.059 14.873 -13.372 1.00 20.52 H new ATOM 0 HB2 ARG A 64 -5.758 11.976 -13.994 1.00 61.21 H new ATOM 0 HB3 ARG A 64 -7.156 12.388 -13.021 1.00 61.21 H new ATOM 0 HG2 ARG A 64 -8.127 13.687 -14.710 1.00 3.44 H new ATOM 0 HG3 ARG A 64 -6.597 13.989 -15.509 1.00 3.44 H new ATOM 0 HD2 ARG A 64 -8.065 12.384 -16.752 1.00 21.45 H new ATOM 0 HD3 ARG A 64 -6.492 11.722 -16.354 1.00 21.45 H new ATOM 0 HE ARG A 64 -7.520 10.111 -15.034 1.00 4.33 H new ATOM 0 HH11 ARG A 64 -9.728 12.809 -15.593 1.00 72.12 H new ATOM 0 HH12 ARG A 64 -11.098 11.996 -14.830 1.00 72.12 H new ATOM 0 HH21 ARG A 64 -9.286 9.073 -14.056 1.00 55.42 H new ATOM 0 HH22 ARG A 64 -10.850 9.891 -13.964 1.00 55.42 H new ATOM 1021 N SER A 65 -6.606 14.616 -10.959 1.00 20.12 N ATOM 1022 CA SER A 65 -6.800 14.607 -9.514 1.00 63.33 C ATOM 1023 C SER A 65 -8.284 14.569 -9.164 1.00 1.01 C ATOM 1024 O SER A 65 -9.094 15.268 -9.770 1.00 23.41 O ATOM 1025 CB SER A 65 -6.147 15.840 -8.883 1.00 25.02 C ATOM 1026 OG SER A 65 -6.206 16.952 -9.759 1.00 51.35 O ATOM 0 H SER A 65 -7.178 15.298 -11.457 1.00 20.12 H new ATOM 0 HA SER A 65 -6.328 13.709 -9.115 1.00 63.33 H new ATOM 0 HB2 SER A 65 -6.650 16.083 -7.947 1.00 25.02 H new ATOM 0 HB3 SER A 65 -5.108 15.620 -8.639 1.00 25.02 H new ATOM 0 HG SER A 65 -5.784 17.727 -9.333 1.00 51.35 H new ATOM 1032 N GLY A 66 -8.633 13.745 -8.180 1.00 0.14 N ATOM 1033 CA GLY A 66 -10.019 13.630 -7.766 1.00 32.50 C ATOM 1034 C GLY A 66 -10.615 12.277 -8.105 1.00 23.21 C ATOM 1035 O GLY A 66 -11.592 11.851 -7.493 1.00 21.34 O ATOM 0 H GLY A 66 -7.981 13.156 -7.663 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -10.089 13.795 -6.691 1.00 32.50 H new ATOM 0 HA3 GLY A 66 -10.605 14.413 -8.248 1.00 32.50 H new ATOM 1039 N ASN A 67 -10.024 11.602 -9.086 1.00 74.50 N ATOM 1040 CA ASN A 67 -10.505 10.290 -9.508 1.00 52.31 C ATOM 1041 C ASN A 67 -9.490 9.204 -9.166 1.00 13.21 C ATOM 1042 O ASN A 67 -9.833 8.183 -8.569 1.00 42.14 O ATOM 1043 CB ASN A 67 -10.786 10.287 -11.011 1.00 3.14 C ATOM 1044 CG ASN A 67 -11.932 11.205 -11.388 1.00 15.32 C ATOM 1045 OD1 ASN A 67 -13.102 10.839 -11.266 1.00 62.04 O ATOM 1046 ND2 ASN A 67 -11.601 12.406 -11.849 1.00 50.12 N ATOM 0 H ASN A 67 -9.213 11.941 -9.603 1.00 74.50 H new ATOM 0 HA ASN A 67 -11.430 10.079 -8.972 1.00 52.31 H new ATOM 0 HB2 ASN A 67 -9.887 10.594 -11.546 1.00 3.14 H new ATOM 0 HB3 ASN A 67 -11.017 9.271 -11.332 1.00 3.14 H new ATOM 0 HD21 ASN A 67 -12.329 13.067 -12.119 1.00 50.12 H new ATOM 0 HD22 ASN A 67 -10.619 12.667 -11.933 1.00 50.12 H new ATOM 1053 N LYS A 68 -8.238 9.431 -9.548 1.00 13.24 N ATOM 1054 CA LYS A 68 -7.170 8.473 -9.281 1.00 70.13 C ATOM 1055 C LYS A 68 -5.801 9.122 -9.454 1.00 24.21 C ATOM 1056 O LYS A 68 -5.701 10.303 -9.788 1.00 24.20 O ATOM 1057 CB LYS A 68 -7.296 7.266 -10.214 1.00 61.12 C ATOM 1058 CG LYS A 68 -8.092 6.118 -9.618 1.00 42.15 C ATOM 1059 CD LYS A 68 -7.693 4.786 -10.232 1.00 51.10 C ATOM 1060 CE LYS A 68 -6.599 4.105 -9.424 1.00 54.14 C ATOM 1061 NZ LYS A 68 -7.059 3.757 -8.051 1.00 5.22 N1+ ATOM 0 H LYS A 68 -7.937 10.270 -10.044 1.00 13.24 H new ATOM 0 HA LYS A 68 -7.265 8.138 -8.248 1.00 70.13 H new ATOM 0 HB2 LYS A 68 -7.771 7.583 -11.143 1.00 61.12 H new ATOM 0 HB3 LYS A 68 -6.298 6.910 -10.471 1.00 61.12 H new ATOM 0 HG2 LYS A 68 -7.934 6.085 -8.540 1.00 42.15 H new ATOM 0 HG3 LYS A 68 -9.156 6.290 -9.779 1.00 42.15 H new ATOM 0 HD2 LYS A 68 -8.565 4.134 -10.288 1.00 51.10 H new ATOM 0 HD3 LYS A 68 -7.347 4.944 -11.254 1.00 51.10 H new ATOM 0 HE2 LYS A 68 -6.277 3.200 -9.939 1.00 54.14 H new ATOM 0 HE3 LYS A 68 -5.732 4.762 -9.361 1.00 54.14 H new ATOM 0 HZ1 LYS A 68 -6.543 2.919 -7.714 1.00 5.22 H new ATOM 0 HZ2 LYS A 68 -6.877 4.556 -7.411 1.00 5.22 H new ATOM 0 HZ3 LYS A 68 -8.079 3.552 -8.068 1.00 5.22 H new ATOM 1075 N SER A 69 -4.748 8.344 -9.224 1.00 71.50 N ATOM 1076 CA SER A 69 -3.385 8.844 -9.351 1.00 14.31 C ATOM 1077 C SER A 69 -3.110 9.314 -10.777 1.00 24.23 C ATOM 1078 O SER A 69 -3.967 9.206 -11.654 1.00 73.23 O ATOM 1079 CB SER A 69 -2.382 7.758 -8.958 1.00 24.24 C ATOM 1080 OG SER A 69 -2.149 7.762 -7.560 1.00 64.42 O ATOM 0 H SER A 69 -4.813 7.364 -8.949 1.00 71.50 H new ATOM 0 HA SER A 69 -3.272 9.694 -8.678 1.00 14.31 H new ATOM 0 HB2 SER A 69 -2.759 6.782 -9.264 1.00 24.24 H new ATOM 0 HB3 SER A 69 -1.442 7.917 -9.487 1.00 24.24 H new ATOM 0 HG SER A 69 -1.506 7.058 -7.334 1.00 64.42 H new ATOM 1086 N SER A 70 -1.908 9.836 -11.000 1.00 24.02 N ATOM 1087 CA SER A 70 -1.520 10.326 -12.317 1.00 70.11 C ATOM 1088 C SER A 70 -1.384 9.174 -13.308 1.00 12.53 C ATOM 1089 O SER A 70 -0.606 8.244 -13.094 1.00 34.55 O ATOM 1090 CB SER A 70 -0.201 11.096 -12.229 1.00 35.12 C ATOM 1091 OG SER A 70 0.366 10.990 -10.935 1.00 4.53 O ATOM 0 H SER A 70 -1.186 9.930 -10.285 1.00 24.02 H new ATOM 0 HA SER A 70 -2.302 10.997 -12.672 1.00 70.11 H new ATOM 0 HB2 SER A 70 0.500 10.709 -12.969 1.00 35.12 H new ATOM 0 HB3 SER A 70 -0.372 12.145 -12.470 1.00 35.12 H new ATOM 0 HG SER A 70 1.209 11.489 -10.905 1.00 4.53 H new ATOM 1097 N VAL A 71 -2.149 9.242 -14.393 1.00 24.14 N ATOM 1098 CA VAL A 71 -2.115 8.205 -15.418 1.00 51.23 C ATOM 1099 C VAL A 71 -1.669 8.775 -16.761 1.00 35.12 C ATOM 1100 O VAL A 71 -1.420 9.974 -16.886 1.00 54.32 O ATOM 1101 CB VAL A 71 -3.492 7.537 -15.588 1.00 54.41 C ATOM 1102 CG1 VAL A 71 -3.796 6.633 -14.403 1.00 13.52 C ATOM 1103 CG2 VAL A 71 -4.577 8.591 -15.758 1.00 25.23 C ATOM 0 H VAL A 71 -2.800 10.004 -14.585 1.00 24.14 H new ATOM 0 HA VAL A 71 -1.396 7.456 -15.087 1.00 51.23 H new ATOM 0 HB VAL A 71 -3.471 6.922 -16.488 1.00 54.41 H new ATOM 0 HG11 VAL A 71 -4.773 6.169 -14.540 1.00 13.52 H new ATOM 0 HG12 VAL A 71 -3.033 5.858 -14.332 1.00 13.52 H new ATOM 0 HG13 VAL A 71 -3.800 7.223 -13.487 1.00 13.52 H new ATOM 0 HG21 VAL A 71 -5.544 8.102 -15.877 1.00 25.23 H new ATOM 0 HG22 VAL A 71 -4.601 9.234 -14.878 1.00 25.23 H new ATOM 0 HG23 VAL A 71 -4.364 9.193 -16.641 1.00 25.23 H new ATOM 1113 N CYS A 72 -1.573 7.907 -17.762 1.00 12.23 N ATOM 1114 CA CYS A 72 -1.159 8.322 -19.096 1.00 12.45 C ATOM 1115 C CYS A 72 -2.361 8.442 -20.027 1.00 40.11 C ATOM 1116 O CYS A 72 -3.382 7.785 -19.828 1.00 33.42 O ATOM 1117 CB CYS A 72 -0.151 7.326 -19.674 1.00 45.13 C ATOM 1118 SG CYS A 72 1.580 7.886 -19.594 1.00 32.40 S ATOM 0 H CYS A 72 -1.776 6.911 -17.674 1.00 12.23 H new ATOM 0 HA CYS A 72 -0.687 9.301 -19.013 1.00 12.45 H new ATOM 0 HB2 CYS A 72 -0.241 6.382 -19.137 1.00 45.13 H new ATOM 0 HB3 CYS A 72 -0.409 7.127 -20.714 1.00 45.13 H new ATOM 1123 N ALA A 73 -2.233 9.287 -21.045 1.00 13.24 N ATOM 1124 CA ALA A 73 -3.308 9.493 -22.008 1.00 74.50 C ATOM 1125 C ALA A 73 -2.752 9.773 -23.400 1.00 24.12 C ATOM 1126 O ALA A 73 -1.625 10.241 -23.562 1.00 21.35 O ATOM 1127 CB ALA A 73 -4.209 10.633 -21.558 1.00 34.14 C ATOM 0 H ALA A 73 -1.395 9.840 -21.224 1.00 13.24 H new ATOM 0 HA ALA A 73 -3.897 8.577 -22.058 1.00 74.50 H new ATOM 0 HB1 ALA A 73 -5.007 10.775 -22.287 1.00 34.14 H new ATOM 0 HB2 ALA A 73 -4.643 10.393 -20.587 1.00 34.14 H new ATOM 0 HB3 ALA A 73 -3.624 11.549 -21.477 1.00 34.14 H new ATOM 1133 N PRO A 74 -3.559 9.480 -24.430 1.00 1.12 N ATOM 1134 CA PRO A 74 -3.169 9.693 -25.827 1.00 3.31 C ATOM 1135 C PRO A 74 -3.084 11.172 -26.186 1.00 22.40 C ATOM 1136 O PRO A 74 -3.490 12.034 -25.407 1.00 42.32 O ATOM 1137 CB PRO A 74 -4.291 9.014 -26.616 1.00 34.51 C ATOM 1138 CG PRO A 74 -5.467 9.045 -25.704 1.00 43.20 C ATOM 1139 CD PRO A 74 -4.915 8.920 -24.311 1.00 71.33 C ATOM 0 HA PRO A 74 -2.178 9.292 -26.039 1.00 3.31 H new ATOM 0 HB2 PRO A 74 -4.497 9.543 -27.546 1.00 34.51 H new ATOM 0 HB3 PRO A 74 -4.024 7.992 -26.884 1.00 34.51 H new ATOM 0 HG2 PRO A 74 -6.026 9.973 -25.820 1.00 43.20 H new ATOM 0 HG3 PRO A 74 -6.154 8.229 -25.926 1.00 43.20 H new ATOM 0 HD2 PRO A 74 -5.516 9.473 -23.589 1.00 71.33 H new ATOM 0 HD3 PRO A 74 -4.893 7.882 -23.979 1.00 71.33 H new ATOM 1147 N ILE A 75 -2.555 11.459 -27.371 1.00 63.22 N ATOM 1148 CA ILE A 75 -2.419 12.835 -27.834 1.00 21.04 C ATOM 1149 C ILE A 75 -3.766 13.551 -27.831 1.00 1.24 C ATOM 1150 O ILE A 75 -4.813 12.929 -28.004 1.00 71.12 O ATOM 1151 CB ILE A 75 -1.822 12.895 -29.252 1.00 11.12 C ATOM 1152 CG1 ILE A 75 -2.549 11.918 -30.178 1.00 51.41 C ATOM 1153 CG2 ILE A 75 -0.332 12.588 -29.213 1.00 51.24 C ATOM 1154 CD1 ILE A 75 -2.393 12.247 -31.646 1.00 54.32 C ATOM 0 H ILE A 75 -2.214 10.757 -28.028 1.00 63.22 H new ATOM 0 HA ILE A 75 -1.742 13.336 -27.142 1.00 21.04 H new ATOM 0 HB ILE A 75 -1.955 13.904 -29.643 1.00 11.12 H new ATOM 0 HG12 ILE A 75 -2.173 10.911 -29.998 1.00 51.41 H new ATOM 0 HG13 ILE A 75 -3.609 11.912 -29.926 1.00 51.41 H new ATOM 0 HG21 ILE A 75 0.076 12.634 -30.223 1.00 51.24 H new ATOM 0 HG22 ILE A 75 0.174 13.320 -28.584 1.00 51.24 H new ATOM 0 HG23 ILE A 75 -0.177 11.589 -28.805 1.00 51.24 H new ATOM 0 HD11 ILE A 75 -2.934 11.513 -32.243 1.00 54.32 H new ATOM 0 HD12 ILE A 75 -2.795 13.241 -31.841 1.00 54.32 H new ATOM 0 HD13 ILE A 75 -1.337 12.224 -31.914 1.00 54.32 H new ATOM 1166 N THR A 76 -3.730 14.865 -27.634 1.00 52.02 N ATOM 1167 CA THR A 76 -4.946 15.668 -27.609 1.00 31.24 C ATOM 1168 C THR A 76 -4.632 17.135 -27.341 1.00 33.21 C ATOM 1169 O THR A 76 -3.581 17.465 -26.790 1.00 71.35 O ATOM 1170 CB THR A 76 -5.930 15.162 -26.537 1.00 2.31 C ATOM 1171 OG1 THR A 76 -6.982 16.115 -26.348 1.00 24.25 O ATOM 1172 CG2 THR A 76 -5.215 14.921 -25.216 1.00 61.00 C ATOM 0 H THR A 76 -2.871 15.396 -27.489 1.00 52.02 H new ATOM 0 HA THR A 76 -5.408 15.572 -28.592 1.00 31.24 H new ATOM 0 HB THR A 76 -6.353 14.218 -26.881 1.00 2.31 H new ATOM 0 HG1 THR A 76 -7.604 15.785 -25.666 1.00 24.25 H new ATOM 0 HG21 THR A 76 -5.930 14.564 -24.475 1.00 61.00 H new ATOM 0 HG22 THR A 76 -4.434 14.173 -25.356 1.00 61.00 H new ATOM 0 HG23 THR A 76 -4.767 15.852 -24.869 1.00 61.00 H new