USER MOD reduce.3.24.130724 H: found=0, std=0, add=502, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 505 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 Set 1.1: A 66 LYS NZ :NH3+ -134:sc= -0.994 (180deg=-1.35) USER MOD Set 1.2: A 67 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= -2.36 USER MOD Set 2.2: A 50 LYS NZ :NH3+ -171:sc= 0.439 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.108 (180deg=-0.549) USER MOD Single : A 12 GLN : amide:sc= -3.33 K(o=-3.3,f=-0.38) USER MOD Single : A 25 ASN : amide:sc= -12.6! C(o=-13!,f=-11!) USER MOD Single : A 26 SER OG : rot -16:sc= 0.47 USER MOD Single : A 31 MET CE :methyl 155:sc= -7.01! (180deg=-7.4!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 100:sc= -0.913 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0.158 K(o=0.16,f=-0.65) USER MOD Single : A 59 THR OG1 : rot 29:sc= -0.755 USER MOD Single : A 74 THR OG1 : rot 100:sc= 0.998 USER MOD Single : A 77 ASN : amide:sc= -2.17 K(o=-2.2,f=-5!) USER MOD Single : A 78 LYS NZ :NH3+ -178:sc=-0.00747 (180deg=-0.00855) USER MOD ----------------------------------------------------------------- ATOM 102 N VAL A 5 -10.988 1.755 -8.264 1.00 0.00 N ATOM 103 CA VAL A 5 -9.549 1.537 -8.344 1.00 0.00 C ATOM 104 C VAL A 5 -9.009 0.877 -7.084 1.00 0.00 C ATOM 105 O VAL A 5 -7.842 0.551 -7.028 1.00 0.00 O ATOM 106 CB VAL A 5 -8.765 2.843 -8.594 1.00 0.00 C ATOM 107 CG1 VAL A 5 -8.525 3.592 -7.292 1.00 0.00 C ATOM 108 CG2 VAL A 5 -7.443 2.595 -9.299 1.00 0.00 C ATOM 0 HA VAL A 5 -9.402 0.873 -9.196 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.382 3.456 -9.251 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -7.971 4.508 -7.496 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.482 3.841 -6.834 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.950 2.964 -6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.929 3.544 -9.452 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.822 1.940 -8.688 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.628 2.123 -10.264 1.00 0.00 H new ATOM 118 N LYS A 6 -9.834 0.695 -6.058 1.00 0.00 N ATOM 119 CA LYS A 6 -9.335 0.087 -4.827 1.00 0.00 C ATOM 120 C LYS A 6 -8.485 -1.122 -5.187 1.00 0.00 C ATOM 121 O LYS A 6 -7.364 -1.274 -4.702 1.00 0.00 O ATOM 122 CB LYS A 6 -10.504 -0.319 -3.920 1.00 0.00 C ATOM 123 CG LYS A 6 -10.091 -0.943 -2.592 1.00 0.00 C ATOM 124 CD LYS A 6 -9.621 -2.383 -2.750 1.00 0.00 C ATOM 125 CE LYS A 6 -9.407 -3.047 -1.401 1.00 0.00 C ATOM 126 NZ LYS A 6 -10.658 -3.084 -0.594 1.00 0.00 N ATOM 0 H LYS A 6 -10.822 0.950 -6.050 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.725 0.807 -4.281 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.113 0.562 -3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.135 -1.026 -4.458 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.292 -0.349 -2.147 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.934 -0.912 -1.901 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.358 -2.947 -3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.692 -2.404 -3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.042 -4.063 -1.551 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.636 -2.509 -0.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.562 -3.791 0.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.828 -2.148 -0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.459 -3.338 -1.207 1.00 0.00 H new ATOM 140 N GLU A 7 -9.002 -1.947 -6.083 1.00 0.00 N ATOM 141 CA GLU A 7 -8.270 -3.110 -6.555 1.00 0.00 C ATOM 142 C GLU A 7 -7.202 -2.705 -7.578 1.00 0.00 C ATOM 143 O GLU A 7 -6.155 -3.341 -7.671 1.00 0.00 O ATOM 144 CB GLU A 7 -9.228 -4.134 -7.167 1.00 0.00 C ATOM 145 CG GLU A 7 -8.534 -5.385 -7.682 1.00 0.00 C ATOM 146 CD GLU A 7 -9.504 -6.382 -8.286 1.00 0.00 C ATOM 147 OE1 GLU A 7 -10.410 -6.843 -7.561 1.00 0.00 O ATOM 148 OE2 GLU A 7 -9.358 -6.701 -9.485 1.00 0.00 O ATOM 0 H GLU A 7 -9.927 -1.832 -6.498 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.771 -3.565 -5.700 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.967 -4.421 -6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.771 -3.666 -7.988 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.794 -5.103 -8.431 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.993 -5.860 -6.863 1.00 0.00 H new ATOM 155 N ASP A 8 -7.486 -1.660 -8.365 1.00 0.00 N ATOM 156 CA ASP A 8 -6.552 -1.195 -9.397 1.00 0.00 C ATOM 157 C ASP A 8 -5.245 -0.654 -8.803 1.00 0.00 C ATOM 158 O ASP A 8 -4.155 -1.096 -9.175 1.00 0.00 O ATOM 159 CB ASP A 8 -7.223 -0.154 -10.280 1.00 0.00 C ATOM 160 CG ASP A 8 -8.100 -0.779 -11.346 1.00 0.00 C ATOM 161 OD1 ASP A 8 -7.572 -1.553 -12.173 1.00 0.00 O ATOM 162 OD2 ASP A 8 -9.318 -0.496 -11.355 1.00 0.00 O ATOM 0 H ASP A 8 -8.351 -1.123 -8.307 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.282 -2.057 -10.007 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.826 0.510 -9.660 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.459 0.461 -10.756 1.00 0.00 H new ATOM 167 N ILE A 9 -5.357 0.270 -7.855 1.00 0.00 N ATOM 168 CA ILE A 9 -4.198 0.834 -7.184 1.00 0.00 C ATOM 169 C ILE A 9 -3.513 -0.258 -6.380 1.00 0.00 C ATOM 170 O ILE A 9 -2.298 -0.433 -6.457 1.00 0.00 O ATOM 171 CB ILE A 9 -4.598 2.013 -6.260 1.00 0.00 C ATOM 172 CG1 ILE A 9 -4.910 3.256 -7.093 1.00 0.00 C ATOM 173 CG2 ILE A 9 -3.505 2.313 -5.241 1.00 0.00 C ATOM 174 CD1 ILE A 9 -5.320 4.454 -6.264 1.00 0.00 C ATOM 0 H ILE A 9 -6.249 0.645 -7.534 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.513 1.226 -7.936 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.494 1.723 -5.711 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.032 3.517 -7.684 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.709 3.021 -7.796 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.816 3.144 -4.608 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.332 1.432 -4.623 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.585 2.578 -5.762 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.526 5.298 -6.922 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.216 4.212 -5.693 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.513 4.716 -5.579 1.00 0.00 H new ATOM 186 N ARG A 10 -4.315 -1.016 -5.638 1.00 0.00 N ATOM 187 CA ARG A 10 -3.799 -2.126 -4.848 1.00 0.00 C ATOM 188 C ARG A 10 -3.060 -3.083 -5.766 1.00 0.00 C ATOM 189 O ARG A 10 -2.115 -3.754 -5.356 1.00 0.00 O ATOM 190 CB ARG A 10 -4.947 -2.865 -4.151 1.00 0.00 C ATOM 191 CG ARG A 10 -4.505 -3.740 -2.990 1.00 0.00 C ATOM 192 CD ARG A 10 -5.668 -4.546 -2.433 1.00 0.00 C ATOM 193 NE ARG A 10 -6.254 -5.428 -3.440 1.00 0.00 N ATOM 194 CZ ARG A 10 -7.293 -6.228 -3.212 1.00 0.00 C ATOM 195 NH1 ARG A 10 -7.865 -6.260 -2.016 1.00 0.00 N ATOM 196 NH2 ARG A 10 -7.760 -6.999 -4.184 1.00 0.00 N ATOM 0 H ARG A 10 -5.324 -0.881 -5.568 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.121 -1.740 -4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.668 -2.133 -3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.464 -3.485 -4.883 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.716 -4.416 -3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.081 -3.117 -2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.325 -5.140 -1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.433 -3.867 -2.057 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.842 -5.431 -4.373 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.509 -5.669 -1.264 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.661 -6.875 -1.848 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.323 -6.979 -5.105 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.556 -7.612 -4.010 1.00 0.00 H new ATOM 210 N GLY A 11 -3.488 -3.116 -7.026 1.00 0.00 N ATOM 211 CA GLY A 11 -2.836 -3.970 -7.994 1.00 0.00 C ATOM 212 C GLY A 11 -1.424 -3.498 -8.219 1.00 0.00 C ATOM 213 O GLY A 11 -0.482 -4.290 -8.272 1.00 0.00 O ATOM 0 H GLY A 11 -4.269 -2.569 -7.388 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.833 -5.001 -7.640 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.388 -3.958 -8.934 1.00 0.00 H new ATOM 217 N GLN A 12 -1.288 -2.183 -8.317 1.00 0.00 N ATOM 218 CA GLN A 12 0.005 -1.555 -8.499 1.00 0.00 C ATOM 219 C GLN A 12 0.838 -1.708 -7.232 1.00 0.00 C ATOM 220 O GLN A 12 2.061 -1.814 -7.292 1.00 0.00 O ATOM 221 CB GLN A 12 -0.170 -0.071 -8.823 1.00 0.00 C ATOM 222 CG GLN A 12 -1.088 0.195 -10.007 1.00 0.00 C ATOM 223 CD GLN A 12 -1.187 1.667 -10.387 1.00 0.00 C ATOM 224 OE1 GLN A 12 -1.908 2.022 -11.320 1.00 0.00 O ATOM 225 NE2 GLN A 12 -0.470 2.535 -9.677 1.00 0.00 N ATOM 0 H GLN A 12 -2.069 -1.528 -8.272 1.00 0.00 H new ATOM 0 HA GLN A 12 0.518 -2.041 -9.329 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.568 0.439 -7.945 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.808 0.364 -9.028 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.729 -0.370 -10.867 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.085 -0.179 -9.773 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.117 2.205 -8.910 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.507 3.530 -9.899 1.00 0.00 H new ATOM 234 N ILE A 13 0.156 -1.715 -6.084 1.00 0.00 N ATOM 235 CA ILE A 13 0.816 -1.848 -4.789 1.00 0.00 C ATOM 236 C ILE A 13 1.378 -3.250 -4.597 1.00 0.00 C ATOM 237 O ILE A 13 2.516 -3.411 -4.169 1.00 0.00 O ATOM 238 CB ILE A 13 -0.146 -1.518 -3.628 1.00 0.00 C ATOM 239 CG1 ILE A 13 -0.639 -0.073 -3.739 1.00 0.00 C ATOM 240 CG2 ILE A 13 0.535 -1.743 -2.283 1.00 0.00 C ATOM 241 CD1 ILE A 13 -1.609 0.320 -2.646 1.00 0.00 C ATOM 0 H ILE A 13 -0.859 -1.629 -6.028 1.00 0.00 H new ATOM 0 HA ILE A 13 1.638 -1.132 -4.779 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.004 -2.186 -3.694 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.219 0.598 -3.711 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.120 0.065 -4.707 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.161 -1.504 -1.479 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.842 -2.786 -2.200 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.412 -1.100 -2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.916 1.356 -2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.485 -0.327 -2.687 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.125 0.215 -1.675 1.00 0.00 H new ATOM 253 N ILE A 14 0.580 -4.262 -4.917 1.00 0.00 N ATOM 254 CA ILE A 14 1.020 -5.644 -4.780 1.00 0.00 C ATOM 255 C ILE A 14 2.283 -5.884 -5.602 1.00 0.00 C ATOM 256 O ILE A 14 3.292 -6.360 -5.080 1.00 0.00 O ATOM 257 CB ILE A 14 -0.097 -6.628 -5.200 1.00 0.00 C ATOM 258 CG1 ILE A 14 -1.081 -6.828 -4.043 1.00 0.00 C ATOM 259 CG2 ILE A 14 0.477 -7.968 -5.646 1.00 0.00 C ATOM 260 CD1 ILE A 14 -0.433 -7.389 -2.797 1.00 0.00 C ATOM 0 H ILE A 14 -0.370 -4.152 -5.271 1.00 0.00 H new ATOM 0 HA ILE A 14 1.248 -5.824 -3.730 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.625 -6.196 -6.050 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.548 -5.873 -3.803 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.877 -7.500 -4.364 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.336 -8.634 -5.934 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.139 -7.815 -6.498 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.039 -8.414 -4.825 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.185 -7.506 -2.017 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.010 -8.359 -3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.344 -6.707 -2.452 1.00 0.00 H new ATOM 272 N GLY A 15 2.233 -5.523 -6.880 1.00 0.00 N ATOM 273 CA GLY A 15 3.395 -5.681 -7.731 1.00 0.00 C ATOM 274 C GLY A 15 4.527 -4.789 -7.270 1.00 0.00 C ATOM 275 O GLY A 15 5.698 -5.165 -7.323 1.00 0.00 O ATOM 0 H GLY A 15 1.413 -5.126 -7.339 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.719 -6.722 -7.721 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.132 -5.439 -8.761 1.00 0.00 H new ATOM 279 N ALA A 16 4.159 -3.600 -6.804 1.00 0.00 N ATOM 280 CA ALA A 16 5.119 -2.623 -6.310 1.00 0.00 C ATOM 281 C ALA A 16 5.834 -3.135 -5.059 1.00 0.00 C ATOM 282 O ALA A 16 6.956 -2.729 -4.763 1.00 0.00 O ATOM 283 CB ALA A 16 4.412 -1.303 -6.022 1.00 0.00 C ATOM 0 H ALA A 16 3.189 -3.288 -6.759 1.00 0.00 H new ATOM 0 HA ALA A 16 5.874 -2.462 -7.079 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.135 -0.576 -5.653 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.955 -0.928 -6.938 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.639 -1.461 -5.269 1.00 0.00 H new ATOM 289 N LEU A 17 5.173 -4.030 -4.332 1.00 0.00 N ATOM 290 CA LEU A 17 5.728 -4.606 -3.115 1.00 0.00 C ATOM 291 C LEU A 17 6.655 -5.766 -3.443 1.00 0.00 C ATOM 292 O LEU A 17 7.607 -6.046 -2.712 1.00 0.00 O ATOM 293 CB LEU A 17 4.594 -5.079 -2.199 1.00 0.00 C ATOM 294 CG LEU A 17 3.815 -3.962 -1.495 1.00 0.00 C ATOM 295 CD1 LEU A 17 2.535 -4.504 -0.877 1.00 0.00 C ATOM 296 CD2 LEU A 17 4.679 -3.300 -0.430 1.00 0.00 C ATOM 0 H LEU A 17 4.243 -4.374 -4.569 1.00 0.00 H new ATOM 0 HA LEU A 17 6.308 -3.840 -2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.895 -5.671 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.013 -5.741 -1.441 1.00 0.00 H new ATOM 0 HG LEU A 17 3.545 -3.213 -2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.998 -3.694 -0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.907 -4.932 -1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.782 -5.275 -0.147 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.111 -2.509 0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.979 -4.043 0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.567 -2.873 -0.896 1.00 0.00 H new ATOM 308 N ALA A 18 6.367 -6.436 -4.550 1.00 0.00 N ATOM 309 CA ALA A 18 7.170 -7.575 -4.988 1.00 0.00 C ATOM 310 C ALA A 18 8.633 -7.179 -5.184 1.00 0.00 C ATOM 311 O ALA A 18 8.929 -6.103 -5.704 1.00 0.00 O ATOM 312 CB ALA A 18 6.602 -8.153 -6.274 1.00 0.00 C ATOM 0 H ALA A 18 5.583 -6.212 -5.163 1.00 0.00 H new ATOM 0 HA ALA A 18 7.131 -8.336 -4.209 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.209 -9.001 -6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.577 -8.483 -6.103 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.612 -7.389 -7.052 1.00 0.00 H new ATOM 318 N GLY A 19 9.543 -8.056 -4.766 1.00 0.00 N ATOM 319 CA GLY A 19 10.963 -7.775 -4.909 1.00 0.00 C ATOM 320 C GLY A 19 11.633 -7.432 -3.590 1.00 0.00 C ATOM 321 O GLY A 19 12.818 -7.704 -3.400 1.00 0.00 O ATOM 0 H GLY A 19 9.324 -8.953 -4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.457 -8.642 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.096 -6.946 -5.605 1.00 0.00 H new ATOM 325 N ALA A 20 10.875 -6.825 -2.683 1.00 0.00 N ATOM 326 CA ALA A 20 11.395 -6.430 -1.375 1.00 0.00 C ATOM 327 C ALA A 20 12.088 -7.588 -0.675 1.00 0.00 C ATOM 328 O ALA A 20 12.191 -8.687 -1.219 1.00 0.00 O ATOM 329 CB ALA A 20 10.261 -5.916 -0.501 1.00 0.00 C ATOM 0 H ALA A 20 9.892 -6.594 -2.829 1.00 0.00 H new ATOM 0 HA ALA A 20 12.129 -5.640 -1.535 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.656 -5.623 0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.796 -5.053 -0.978 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.518 -6.702 -0.370 1.00 0.00 H new ATOM 335 N ASP A 21 12.526 -7.335 0.555 1.00 0.00 N ATOM 336 CA ASP A 21 13.171 -8.355 1.371 1.00 0.00 C ATOM 337 C ASP A 21 12.187 -9.507 1.566 1.00 0.00 C ATOM 338 O ASP A 21 11.708 -10.069 0.581 1.00 0.00 O ATOM 339 CB ASP A 21 13.604 -7.731 2.698 1.00 0.00 C ATOM 340 CG ASP A 21 14.923 -6.995 2.577 1.00 0.00 C ATOM 341 OD1 ASP A 21 15.043 -6.135 1.680 1.00 0.00 O ATOM 342 OD2 ASP A 21 15.835 -7.280 3.379 1.00 0.00 O ATOM 0 H ASP A 21 12.444 -6.426 1.009 1.00 0.00 H new ATOM 0 HA ASP A 21 14.065 -8.749 0.887 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.834 -7.040 3.042 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.693 -8.512 3.454 1.00 0.00 H new ATOM 347 N PHE A 22 11.822 -9.844 2.805 1.00 0.00 N ATOM 348 CA PHE A 22 10.831 -10.892 2.995 1.00 0.00 C ATOM 349 C PHE A 22 9.556 -10.398 2.317 1.00 0.00 C ATOM 350 O PHE A 22 9.602 -9.383 1.619 1.00 0.00 O ATOM 351 CB PHE A 22 10.630 -11.218 4.499 1.00 0.00 C ATOM 352 CG PHE A 22 9.822 -10.212 5.299 1.00 0.00 C ATOM 353 CD1 PHE A 22 8.711 -9.599 4.741 1.00 0.00 C ATOM 354 CD2 PHE A 22 10.166 -9.878 6.598 1.00 0.00 C ATOM 355 CE1 PHE A 22 7.971 -8.683 5.470 1.00 0.00 C ATOM 356 CE2 PHE A 22 9.442 -8.971 7.323 1.00 0.00 C ATOM 357 CZ PHE A 22 8.344 -8.368 6.764 1.00 0.00 C ATOM 0 H PHE A 22 12.185 -9.422 3.660 1.00 0.00 H new ATOM 0 HA PHE A 22 11.151 -11.834 2.550 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.142 -12.190 4.577 1.00 0.00 H new ATOM 0 HB3 PHE A 22 11.612 -11.316 4.963 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.420 -9.838 3.729 1.00 0.00 H new ATOM 0 HD2 PHE A 22 11.028 -10.345 7.051 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.104 -8.215 5.028 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.735 -8.730 8.334 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.772 -7.649 7.333 1.00 0.00 H new ATOM 367 N PRO A 23 8.393 -11.031 2.495 1.00 0.00 N ATOM 368 CA PRO A 23 7.191 -10.520 1.863 1.00 0.00 C ATOM 369 C PRO A 23 6.701 -9.215 2.516 1.00 0.00 C ATOM 370 O PRO A 23 5.586 -9.177 3.031 1.00 0.00 O ATOM 371 CB PRO A 23 6.182 -11.651 2.039 1.00 0.00 C ATOM 372 CG PRO A 23 6.632 -12.384 3.251 1.00 0.00 C ATOM 373 CD PRO A 23 8.131 -12.231 3.315 1.00 0.00 C ATOM 0 HA PRO A 23 7.353 -10.257 0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.172 -11.262 2.166 1.00 0.00 H new ATOM 0 HB3 PRO A 23 6.165 -12.304 1.166 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.162 -11.977 4.147 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.352 -13.436 3.194 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.477 -12.099 4.340 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.641 -13.108 2.916 1.00 0.00 H new ATOM 381 N ILE A 24 7.541 -8.143 2.457 1.00 0.00 N ATOM 382 CA ILE A 24 7.198 -6.797 2.994 1.00 0.00 C ATOM 383 C ILE A 24 7.972 -6.361 4.259 1.00 0.00 C ATOM 384 O ILE A 24 7.371 -6.169 5.318 1.00 0.00 O ATOM 385 CB ILE A 24 5.688 -6.673 3.267 1.00 0.00 C ATOM 386 CG1 ILE A 24 4.924 -6.901 1.969 1.00 0.00 C ATOM 387 CG2 ILE A 24 5.352 -5.308 3.851 1.00 0.00 C ATOM 388 CD1 ILE A 24 5.258 -5.878 0.920 1.00 0.00 C ATOM 0 H ILE A 24 8.470 -8.189 2.038 1.00 0.00 H new ATOM 0 HA ILE A 24 7.511 -6.120 2.199 1.00 0.00 H new ATOM 0 HB ILE A 24 5.395 -7.427 3.998 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.151 -7.896 1.587 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.853 -6.874 2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.280 -5.245 4.035 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.890 -5.171 4.789 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.646 -4.529 3.148 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.687 -6.085 0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.006 -4.884 1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.324 -5.922 0.695 1.00 0.00 H new ATOM 400 N ASN A 25 9.283 -6.162 4.146 1.00 0.00 N ATOM 401 CA ASN A 25 10.096 -5.708 5.291 1.00 0.00 C ATOM 402 C ASN A 25 9.681 -4.318 5.758 1.00 0.00 C ATOM 403 O ASN A 25 10.454 -3.367 5.635 1.00 0.00 O ATOM 404 CB ASN A 25 11.573 -5.648 4.916 1.00 0.00 C ATOM 405 CG ASN A 25 12.321 -6.941 5.173 1.00 0.00 C ATOM 406 OD1 ASN A 25 13.549 -6.950 5.255 1.00 0.00 O ATOM 407 ND2 ASN A 25 11.598 -8.041 5.273 1.00 0.00 N ATOM 0 H ASN A 25 9.809 -6.304 3.284 1.00 0.00 H new ATOM 0 HA ASN A 25 9.933 -6.429 6.092 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.660 -5.392 3.860 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.049 -4.845 5.479 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.056 -8.940 5.424 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.582 -7.992 5.200 1.00 0.00 H new ATOM 414 N SER A 26 8.470 -4.184 6.274 1.00 0.00 N ATOM 415 CA SER A 26 7.995 -2.886 6.722 1.00 0.00 C ATOM 416 C SER A 26 8.015 -1.923 5.549 1.00 0.00 C ATOM 417 O SER A 26 8.737 -2.135 4.574 1.00 0.00 O ATOM 418 CB SER A 26 8.865 -2.342 7.859 1.00 0.00 C ATOM 419 OG SER A 26 10.097 -1.842 7.373 1.00 0.00 O ATOM 0 H SER A 26 7.805 -4.948 6.392 1.00 0.00 H new ATOM 0 HA SER A 26 6.979 -2.994 7.101 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.330 -1.549 8.381 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.053 -3.132 8.586 1.00 0.00 H new ATOM 0 HG SER A 26 10.248 -2.172 6.462 1.00 0.00 H new ATOM 425 N PRO A 27 7.219 -0.861 5.594 1.00 0.00 N ATOM 426 CA PRO A 27 7.170 0.092 4.501 1.00 0.00 C ATOM 427 C PRO A 27 8.545 0.576 4.078 1.00 0.00 C ATOM 428 O PRO A 27 8.778 0.818 2.905 1.00 0.00 O ATOM 429 CB PRO A 27 6.319 1.239 5.046 1.00 0.00 C ATOM 430 CG PRO A 27 5.481 0.617 6.112 1.00 0.00 C ATOM 431 CD PRO A 27 6.295 -0.513 6.686 1.00 0.00 C ATOM 0 HA PRO A 27 6.754 -0.356 3.598 1.00 0.00 H new ATOM 0 HB2 PRO A 27 6.942 2.038 5.448 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.701 1.680 4.264 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.229 1.345 6.883 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.540 0.249 5.702 1.00 0.00 H new ATOM 0 HD2 PRO A 27 6.832 -0.205 7.583 1.00 0.00 H new ATOM 0 HD3 PRO A 27 5.667 -1.359 6.965 1.00 0.00 H new ATOM 439 N GLU A 28 9.459 0.706 5.025 1.00 0.00 N ATOM 440 CA GLU A 28 10.804 1.158 4.700 1.00 0.00 C ATOM 441 C GLU A 28 11.414 0.302 3.586 1.00 0.00 C ATOM 442 O GLU A 28 11.849 0.816 2.552 1.00 0.00 O ATOM 443 CB GLU A 28 11.692 1.104 5.944 1.00 0.00 C ATOM 444 CG GLU A 28 11.149 1.905 7.116 1.00 0.00 C ATOM 445 CD GLU A 28 11.007 3.381 6.800 1.00 0.00 C ATOM 446 OE1 GLU A 28 10.242 3.719 5.872 1.00 0.00 O ATOM 447 OE2 GLU A 28 11.659 4.200 7.482 1.00 0.00 O ATOM 0 H GLU A 28 9.299 0.508 6.013 1.00 0.00 H new ATOM 0 HA GLU A 28 10.741 2.188 4.348 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.811 0.065 6.250 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.684 1.477 5.688 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.177 1.504 7.406 1.00 0.00 H new ATOM 0 HG3 GLU A 28 11.812 1.783 7.972 1.00 0.00 H new ATOM 454 N GLU A 29 11.449 -1.006 3.807 1.00 0.00 N ATOM 455 CA GLU A 29 12.015 -1.928 2.840 1.00 0.00 C ATOM 456 C GLU A 29 11.116 -2.156 1.641 1.00 0.00 C ATOM 457 O GLU A 29 11.533 -1.953 0.505 1.00 0.00 O ATOM 458 CB GLU A 29 12.226 -3.250 3.497 1.00 0.00 C ATOM 459 CG GLU A 29 13.021 -4.206 2.627 1.00 0.00 C ATOM 460 CD GLU A 29 14.371 -3.637 2.233 1.00 0.00 C ATOM 461 OE1 GLU A 29 15.177 -3.340 3.139 1.00 0.00 O ATOM 462 OE2 GLU A 29 14.620 -3.488 1.018 1.00 0.00 O ATOM 0 H GLU A 29 11.090 -1.450 4.652 1.00 0.00 H new ATOM 0 HA GLU A 29 12.947 -1.484 2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.748 -3.104 4.443 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.259 -3.695 3.732 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.167 -5.145 3.161 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.450 -4.436 1.728 1.00 0.00 H new ATOM 469 N LEU A 30 9.887 -2.611 1.889 1.00 0.00 N ATOM 470 CA LEU A 30 8.962 -2.884 0.802 1.00 0.00 C ATOM 471 C LEU A 30 8.921 -1.676 -0.123 1.00 0.00 C ATOM 472 O LEU A 30 8.915 -1.819 -1.348 1.00 0.00 O ATOM 473 CB LEU A 30 7.574 -3.206 1.357 1.00 0.00 C ATOM 474 CG LEU A 30 6.848 -2.026 1.999 1.00 0.00 C ATOM 475 CD1 LEU A 30 6.224 -1.134 0.938 1.00 0.00 C ATOM 476 CD2 LEU A 30 5.789 -2.506 2.976 1.00 0.00 C ATOM 0 H LEU A 30 9.518 -2.795 2.822 1.00 0.00 H new ATOM 0 HA LEU A 30 9.298 -3.752 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.957 -3.597 0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.670 -4.001 2.097 1.00 0.00 H new ATOM 0 HG LEU A 30 7.584 -1.442 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.712 -0.300 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.004 -0.751 0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.508 -1.711 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.287 -1.646 3.419 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.059 -3.120 2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.260 -3.096 3.762 1.00 0.00 H new ATOM 488 N MET A 31 8.970 -0.482 0.467 1.00 0.00 N ATOM 489 CA MET A 31 9.012 0.739 -0.321 1.00 0.00 C ATOM 490 C MET A 31 10.293 0.753 -1.131 1.00 0.00 C ATOM 491 O MET A 31 10.305 1.178 -2.286 1.00 0.00 O ATOM 492 CB MET A 31 8.953 2.000 0.550 1.00 0.00 C ATOM 493 CG MET A 31 7.553 2.367 1.012 1.00 0.00 C ATOM 494 SD MET A 31 7.499 3.921 1.927 1.00 0.00 S ATOM 495 CE MET A 31 8.556 3.545 3.323 1.00 0.00 C ATOM 0 H MET A 31 8.981 -0.339 1.477 1.00 0.00 H new ATOM 0 HA MET A 31 8.136 0.749 -0.969 1.00 0.00 H new ATOM 0 HB2 MET A 31 9.587 1.855 1.425 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.370 2.836 -0.011 1.00 0.00 H new ATOM 0 HG2 MET A 31 6.897 2.439 0.144 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.162 1.567 1.641 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.976 4.469 3.720 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.972 3.049 4.098 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.364 2.888 3.001 1.00 0.00 H new ATOM 505 N ALA A 32 11.379 0.265 -0.524 1.00 0.00 N ATOM 506 CA ALA A 32 12.656 0.220 -1.221 1.00 0.00 C ATOM 507 C ALA A 32 12.598 -0.767 -2.382 1.00 0.00 C ATOM 508 O ALA A 32 13.333 -0.642 -3.362 1.00 0.00 O ATOM 509 CB ALA A 32 13.774 -0.138 -0.260 1.00 0.00 C ATOM 0 H ALA A 32 11.396 -0.096 0.430 1.00 0.00 H new ATOM 0 HA ALA A 32 12.863 1.210 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.721 -0.167 -0.798 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.828 0.611 0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.577 -1.116 0.180 1.00 0.00 H new ATOM 515 N ALA A 33 11.719 -1.753 -2.251 1.00 0.00 N ATOM 516 CA ALA A 33 11.542 -2.785 -3.261 1.00 0.00 C ATOM 517 C ALA A 33 10.930 -2.244 -4.544 1.00 0.00 C ATOM 518 O ALA A 33 11.338 -2.621 -5.642 1.00 0.00 O ATOM 519 CB ALA A 33 10.648 -3.870 -2.712 1.00 0.00 C ATOM 0 H ALA A 33 11.109 -1.858 -1.440 1.00 0.00 H new ATOM 0 HA ALA A 33 12.530 -3.177 -3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.512 -4.646 -3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 33 11.106 -4.304 -1.823 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.679 -3.445 -2.450 1.00 0.00 H new ATOM 525 N LEU A 34 9.921 -1.394 -4.388 1.00 0.00 N ATOM 526 CA LEU A 34 9.199 -0.823 -5.526 1.00 0.00 C ATOM 527 C LEU A 34 10.098 -0.600 -6.746 1.00 0.00 C ATOM 528 O LEU A 34 11.300 -0.366 -6.623 1.00 0.00 O ATOM 529 CB LEU A 34 8.475 0.465 -5.124 1.00 0.00 C ATOM 530 CG LEU A 34 7.167 0.235 -4.355 1.00 0.00 C ATOM 531 CD1 LEU A 34 7.439 -0.378 -2.996 1.00 0.00 C ATOM 532 CD2 LEU A 34 6.378 1.524 -4.203 1.00 0.00 C ATOM 0 H LEU A 34 9.580 -1.082 -3.479 1.00 0.00 H new ATOM 0 HA LEU A 34 8.451 -1.557 -5.826 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.144 1.068 -4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.259 1.043 -6.022 1.00 0.00 H new ATOM 0 HG LEU A 34 6.565 -0.463 -4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.496 -0.531 -2.471 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.943 -1.336 -3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.073 0.292 -2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.458 1.325 -3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.976 2.254 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.134 1.919 -5.189 1.00 0.00 H new ATOM 544 N PRO A 35 9.504 -0.714 -7.949 1.00 0.00 N ATOM 545 CA PRO A 35 10.218 -0.576 -9.226 1.00 0.00 C ATOM 546 C PRO A 35 11.133 0.644 -9.292 1.00 0.00 C ATOM 547 O PRO A 35 12.278 0.547 -9.732 1.00 0.00 O ATOM 548 CB PRO A 35 9.081 -0.433 -10.240 1.00 0.00 C ATOM 549 CG PRO A 35 7.924 -1.155 -9.633 1.00 0.00 C ATOM 550 CD PRO A 35 8.076 -1.031 -8.145 1.00 0.00 C ATOM 0 HA PRO A 35 10.884 -1.421 -9.399 1.00 0.00 H new ATOM 0 HB2 PRO A 35 8.842 0.615 -10.418 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.355 -0.866 -11.202 1.00 0.00 H new ATOM 0 HG2 PRO A 35 6.980 -0.722 -9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.918 -2.202 -9.936 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.436 -0.245 -7.744 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.801 -1.956 -7.639 1.00 0.00 H new ATOM 605 N THR A 40 7.207 4.446 -5.354 1.00 0.00 N ATOM 606 CA THR A 40 6.359 4.976 -6.419 1.00 0.00 C ATOM 607 C THR A 40 4.915 5.131 -5.961 1.00 0.00 C ATOM 608 O THR A 40 4.359 4.247 -5.310 1.00 0.00 O ATOM 609 CB THR A 40 6.377 4.077 -7.673 1.00 0.00 C ATOM 610 OG1 THR A 40 5.379 4.516 -8.602 1.00 0.00 O ATOM 611 CG2 THR A 40 6.133 2.615 -7.311 1.00 0.00 C ATOM 0 HA THR A 40 6.771 5.953 -6.670 1.00 0.00 H new ATOM 0 HB THR A 40 7.364 4.156 -8.129 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.397 3.942 -9.396 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.152 2.008 -8.216 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.912 2.274 -6.629 1.00 0.00 H new ATOM 0 HG23 THR A 40 5.160 2.517 -6.829 1.00 0.00 H new ATOM 619 N THR A 41 4.313 6.261 -6.312 1.00 0.00 N ATOM 620 CA THR A 41 2.931 6.533 -5.944 1.00 0.00 C ATOM 621 C THR A 41 1.965 5.894 -6.937 1.00 0.00 C ATOM 622 O THR A 41 2.055 6.130 -8.142 1.00 0.00 O ATOM 623 CB THR A 41 2.656 8.048 -5.886 1.00 0.00 C ATOM 624 OG1 THR A 41 3.625 8.693 -5.052 1.00 0.00 O ATOM 625 CG2 THR A 41 1.261 8.321 -5.349 1.00 0.00 C ATOM 0 H THR A 41 4.761 7.003 -6.851 1.00 0.00 H new ATOM 0 HA THR A 41 2.774 6.102 -4.955 1.00 0.00 H new ATOM 0 HB THR A 41 2.727 8.446 -6.898 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.443 9.655 -5.023 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.088 9.397 -5.316 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.522 7.854 -6.001 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.171 7.908 -4.344 1.00 0.00 H new ATOM 633 N CYS A 42 1.033 5.096 -6.426 1.00 0.00 N ATOM 634 CA CYS A 42 0.043 4.439 -7.274 1.00 0.00 C ATOM 635 C CYS A 42 -1.181 5.334 -7.452 1.00 0.00 C ATOM 636 O CYS A 42 -2.319 4.881 -7.326 1.00 0.00 O ATOM 637 CB CYS A 42 -0.371 3.092 -6.676 1.00 0.00 C ATOM 638 SG CYS A 42 1.008 1.953 -6.403 1.00 0.00 S ATOM 0 H CYS A 42 0.942 4.889 -5.431 1.00 0.00 H new ATOM 0 HA CYS A 42 0.493 4.260 -8.251 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.877 3.268 -5.727 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.094 2.618 -7.340 1.00 0.00 H new ATOM 0 HG CYS A 42 1.354 1.983 -5.150 1.00 0.00 H new ATOM 644 N LYS A 43 -0.936 6.607 -7.742 1.00 0.00 N ATOM 645 CA LYS A 43 -2.011 7.574 -7.932 1.00 0.00 C ATOM 646 C LYS A 43 -2.685 7.386 -9.286 1.00 0.00 C ATOM 647 O LYS A 43 -2.044 6.997 -10.262 1.00 0.00 O ATOM 648 CB LYS A 43 -1.467 8.999 -7.815 1.00 0.00 C ATOM 649 CG LYS A 43 -0.379 9.320 -8.827 1.00 0.00 C ATOM 650 CD LYS A 43 0.118 10.748 -8.676 1.00 0.00 C ATOM 651 CE LYS A 43 1.208 11.067 -9.687 1.00 0.00 C ATOM 652 NZ LYS A 43 1.702 12.464 -9.550 1.00 0.00 N ATOM 0 H LYS A 43 0.001 6.994 -7.851 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.755 7.408 -7.153 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.289 9.704 -7.941 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.072 9.147 -6.810 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.454 8.628 -8.699 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.764 9.172 -9.836 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.714 11.440 -8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.501 10.896 -7.667 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.039 10.374 -9.556 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.823 10.916 -10.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.444 12.641 -10.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.915 13.127 -9.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.093 12.602 -8.596 1.00 0.00 H new ATOM 712 N GLU A 48 -4.036 9.785 -4.775 1.00 0.00 N ATOM 713 CA GLU A 48 -2.691 9.228 -4.671 1.00 0.00 C ATOM 714 C GLU A 48 -2.568 8.318 -3.449 1.00 0.00 C ATOM 715 O GLU A 48 -2.974 8.688 -2.347 1.00 0.00 O ATOM 716 CB GLU A 48 -1.658 10.353 -4.575 1.00 0.00 C ATOM 717 CG GLU A 48 -1.866 11.466 -5.589 1.00 0.00 C ATOM 718 CD GLU A 48 -0.830 12.565 -5.468 1.00 0.00 C ATOM 719 OE1 GLU A 48 -0.747 13.186 -4.387 1.00 0.00 O ATOM 720 OE2 GLU A 48 -0.103 12.807 -6.455 1.00 0.00 O ATOM 0 HA GLU A 48 -2.503 8.637 -5.567 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.690 10.778 -3.572 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.662 9.932 -4.711 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.831 11.047 -6.595 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.860 11.893 -5.456 1.00 0.00 H new ATOM 727 N LEU A 49 -2.002 7.129 -3.650 1.00 0.00 N ATOM 728 CA LEU A 49 -1.822 6.169 -2.561 1.00 0.00 C ATOM 729 C LEU A 49 -0.516 5.396 -2.716 1.00 0.00 C ATOM 730 O LEU A 49 -0.120 5.034 -3.824 1.00 0.00 O ATOM 731 CB LEU A 49 -2.992 5.180 -2.500 1.00 0.00 C ATOM 732 CG LEU A 49 -4.306 5.738 -1.945 1.00 0.00 C ATOM 733 CD1 LEU A 49 -4.078 6.399 -0.593 1.00 0.00 C ATOM 734 CD2 LEU A 49 -4.945 6.707 -2.930 1.00 0.00 C ATOM 0 H LEU A 49 -1.660 6.807 -4.556 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.787 6.739 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.176 4.801 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.693 4.329 -1.888 1.00 0.00 H new ATOM 0 HG LEU A 49 -4.997 4.907 -1.803 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -5.023 6.789 -0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.682 5.665 0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.366 7.217 -0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.876 7.089 -2.512 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.264 7.537 -3.117 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.153 6.190 -3.867 1.00 0.00 H new ATOM 746 N LYS A 50 0.144 5.144 -1.590 1.00 0.00 N ATOM 747 CA LYS A 50 1.405 4.411 -1.580 1.00 0.00 C ATOM 748 C LYS A 50 1.903 4.215 -0.155 1.00 0.00 C ATOM 749 O LYS A 50 1.417 4.849 0.775 1.00 0.00 O ATOM 750 CB LYS A 50 2.465 5.141 -2.406 1.00 0.00 C ATOM 751 CG LYS A 50 2.694 6.578 -1.970 1.00 0.00 C ATOM 752 CD LYS A 50 3.929 7.170 -2.628 1.00 0.00 C ATOM 753 CE LYS A 50 4.050 8.661 -2.347 1.00 0.00 C ATOM 754 NZ LYS A 50 5.281 9.241 -2.952 1.00 0.00 N ATOM 0 H LYS A 50 -0.176 5.439 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 50 1.226 3.433 -2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.406 4.595 -2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.167 5.132 -3.454 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.821 7.180 -2.224 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.804 6.617 -0.886 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.819 6.657 -2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.884 7.004 -3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.174 9.177 -2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.061 8.828 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.408 10.216 -2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.105 8.670 -2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.191 9.243 -3.988 1.00 0.00 H new ATOM 768 N ALA A 51 2.873 3.325 0.009 1.00 0.00 N ATOM 769 CA ALA A 51 3.434 3.038 1.322 1.00 0.00 C ATOM 770 C ALA A 51 3.942 4.306 2.008 1.00 0.00 C ATOM 771 O ALA A 51 3.914 4.413 3.231 1.00 0.00 O ATOM 772 CB ALA A 51 4.553 2.017 1.203 1.00 0.00 C ATOM 0 H ALA A 51 3.288 2.789 -0.753 1.00 0.00 H new ATOM 0 HA ALA A 51 2.637 2.625 1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.964 1.811 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.160 1.095 0.774 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.338 2.411 0.558 1.00 0.00 H new ATOM 778 N SER A 52 4.421 5.260 1.222 1.00 0.00 N ATOM 779 CA SER A 52 4.944 6.505 1.774 1.00 0.00 C ATOM 780 C SER A 52 3.844 7.340 2.434 1.00 0.00 C ATOM 781 O SER A 52 3.890 7.601 3.636 1.00 0.00 O ATOM 782 CB SER A 52 5.630 7.321 0.680 1.00 0.00 C ATOM 783 OG SER A 52 6.113 8.554 1.187 1.00 0.00 O ATOM 0 H SER A 52 4.459 5.198 0.205 1.00 0.00 H new ATOM 0 HA SER A 52 5.671 6.243 2.542 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.457 6.748 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.927 7.509 -0.132 1.00 0.00 H new ATOM 0 HG SER A 52 6.549 9.056 0.467 1.00 0.00 H new ATOM 789 N ASP A 53 2.864 7.767 1.641 1.00 0.00 N ATOM 790 CA ASP A 53 1.765 8.585 2.150 1.00 0.00 C ATOM 791 C ASP A 53 0.800 7.778 3.017 1.00 0.00 C ATOM 792 O ASP A 53 0.516 8.152 4.152 1.00 0.00 O ATOM 793 CB ASP A 53 1.000 9.218 0.986 1.00 0.00 C ATOM 794 CG ASP A 53 1.851 10.194 0.197 1.00 0.00 C ATOM 795 OD1 ASP A 53 2.330 11.182 0.793 1.00 0.00 O ATOM 796 OD2 ASP A 53 2.038 9.971 -1.018 1.00 0.00 O ATOM 0 H ASP A 53 2.808 7.560 0.644 1.00 0.00 H new ATOM 0 HA ASP A 53 2.203 9.363 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.642 8.433 0.321 1.00 0.00 H new ATOM 0 HB3 ASP A 53 0.121 9.735 1.371 1.00 0.00 H new ATOM 801 N ALA A 54 0.291 6.684 2.467 1.00 0.00 N ATOM 802 CA ALA A 54 -0.660 5.831 3.176 1.00 0.00 C ATOM 803 C ALA A 54 0.009 5.010 4.276 1.00 0.00 C ATOM 804 O ALA A 54 -0.520 4.897 5.383 1.00 0.00 O ATOM 805 CB ALA A 54 -1.368 4.913 2.193 1.00 0.00 C ATOM 0 H ALA A 54 0.521 6.363 1.527 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.389 6.483 3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.075 4.281 2.730 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -1.904 5.512 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -0.634 4.287 1.686 1.00 0.00 H new ATOM 811 N GLY A 55 1.163 4.427 3.966 1.00 0.00 N ATOM 812 CA GLY A 55 1.876 3.609 4.941 1.00 0.00 C ATOM 813 C GLY A 55 1.962 4.249 6.317 1.00 0.00 C ATOM 814 O GLY A 55 2.099 3.550 7.320 1.00 0.00 O ATOM 0 H GLY A 55 1.620 4.504 3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.378 2.643 5.028 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.884 3.416 4.574 1.00 0.00 H new ATOM 818 N GLN A 56 1.886 5.579 6.364 1.00 0.00 N ATOM 819 CA GLN A 56 1.957 6.317 7.628 1.00 0.00 C ATOM 820 C GLN A 56 1.173 5.618 8.732 1.00 0.00 C ATOM 821 O GLN A 56 1.581 5.606 9.893 1.00 0.00 O ATOM 822 CB GLN A 56 1.390 7.726 7.445 1.00 0.00 C ATOM 823 CG GLN A 56 -0.051 7.741 6.962 1.00 0.00 C ATOM 824 CD GLN A 56 -0.607 9.147 6.831 1.00 0.00 C ATOM 825 OE1 GLN A 56 -0.633 9.909 7.797 1.00 0.00 O ATOM 826 NE2 GLN A 56 -1.061 9.496 5.633 1.00 0.00 N ATOM 0 H GLN A 56 1.775 6.170 5.540 1.00 0.00 H new ATOM 0 HA GLN A 56 3.007 6.363 7.918 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.453 8.260 8.393 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.010 8.269 6.731 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -0.112 7.238 5.997 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -0.669 7.173 7.657 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -1.020 8.833 4.859 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -1.450 10.427 5.487 1.00 0.00 H new ATOM 835 N VAL A 57 0.033 5.061 8.358 1.00 0.00 N ATOM 836 CA VAL A 57 -0.840 4.380 9.300 1.00 0.00 C ATOM 837 C VAL A 57 -0.200 3.119 9.879 1.00 0.00 C ATOM 838 O VAL A 57 -0.438 2.776 11.037 1.00 0.00 O ATOM 839 CB VAL A 57 -2.180 4.034 8.631 1.00 0.00 C ATOM 840 CG1 VAL A 57 -2.875 5.311 8.183 1.00 0.00 C ATOM 841 CG2 VAL A 57 -1.967 3.092 7.456 1.00 0.00 C ATOM 0 H VAL A 57 -0.312 5.068 7.398 1.00 0.00 H new ATOM 0 HA VAL A 57 -1.014 5.065 10.130 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.816 3.524 9.355 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.824 5.062 7.709 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -3.058 5.949 9.048 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.242 5.839 7.470 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.928 2.860 6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.319 3.569 6.720 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -1.501 2.171 7.808 1.00 0.00 H new ATOM 851 N LEU A 58 0.617 2.430 9.085 1.00 0.00 N ATOM 852 CA LEU A 58 1.279 1.218 9.561 1.00 0.00 C ATOM 853 C LEU A 58 2.344 1.576 10.597 1.00 0.00 C ATOM 854 O LEU A 58 3.288 2.308 10.300 1.00 0.00 O ATOM 855 CB LEU A 58 1.921 0.454 8.395 1.00 0.00 C ATOM 856 CG LEU A 58 1.074 0.378 7.120 1.00 0.00 C ATOM 857 CD1 LEU A 58 1.814 -0.390 6.034 1.00 0.00 C ATOM 858 CD2 LEU A 58 -0.281 -0.259 7.404 1.00 0.00 C ATOM 0 H LEU A 58 0.834 2.686 8.122 1.00 0.00 H new ATOM 0 HA LEU A 58 0.529 0.576 10.023 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.873 0.926 8.152 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.144 -0.561 8.725 1.00 0.00 H new ATOM 0 HG LEU A 58 0.900 1.394 6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.198 -0.434 5.136 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.752 0.115 5.806 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.022 -1.402 6.382 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.863 -0.301 6.483 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.135 -1.269 7.788 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.815 0.337 8.144 1.00 0.00 H new ATOM 870 N THR A 59 2.185 1.063 11.814 1.00 0.00 N ATOM 871 CA THR A 59 3.132 1.339 12.891 1.00 0.00 C ATOM 872 C THR A 59 4.455 0.610 12.672 1.00 0.00 C ATOM 873 O THR A 59 4.508 -0.410 11.986 1.00 0.00 O ATOM 874 CB THR A 59 2.559 0.941 14.264 1.00 0.00 C ATOM 875 OG1 THR A 59 2.263 -0.459 14.287 1.00 0.00 O ATOM 876 CG2 THR A 59 1.297 1.734 14.575 1.00 0.00 C ATOM 0 H THR A 59 1.410 0.455 12.079 1.00 0.00 H new ATOM 0 HA THR A 59 3.311 2.414 12.879 1.00 0.00 H new ATOM 0 HB THR A 59 3.309 1.166 15.022 1.00 0.00 H new ATOM 0 HG1 THR A 59 2.871 -0.932 13.681 1.00 0.00 H new ATOM 0 HG21 THR A 59 0.911 1.436 15.550 1.00 0.00 H new ATOM 0 HG22 THR A 59 1.530 2.799 14.588 1.00 0.00 H new ATOM 0 HG23 THR A 59 0.545 1.536 13.811 1.00 0.00 H new ATOM 884 N ALA A 60 5.523 1.141 13.263 1.00 0.00 N ATOM 885 CA ALA A 60 6.850 0.545 13.137 1.00 0.00 C ATOM 886 C ALA A 60 6.820 -0.939 13.492 1.00 0.00 C ATOM 887 O ALA A 60 7.456 -1.759 12.831 1.00 0.00 O ATOM 888 CB ALA A 60 7.846 1.281 14.021 1.00 0.00 C ATOM 0 H ALA A 60 5.495 1.985 13.835 1.00 0.00 H new ATOM 0 HA ALA A 60 7.166 0.638 12.098 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.831 0.826 13.917 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.896 2.327 13.720 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.525 1.218 15.061 1.00 0.00 H new ATOM 894 N ASP A 61 6.071 -1.278 14.535 1.00 0.00 N ATOM 895 CA ASP A 61 5.950 -2.665 14.972 1.00 0.00 C ATOM 896 C ASP A 61 5.431 -3.551 13.841 1.00 0.00 C ATOM 897 O ASP A 61 5.607 -4.769 13.864 1.00 0.00 O ATOM 898 CB ASP A 61 5.016 -2.760 16.179 1.00 0.00 C ATOM 899 CG ASP A 61 5.516 -1.952 17.361 1.00 0.00 C ATOM 900 OD1 ASP A 61 6.632 -2.234 17.844 1.00 0.00 O ATOM 901 OD2 ASP A 61 4.790 -1.036 17.803 1.00 0.00 O ATOM 0 H ASP A 61 5.538 -0.612 15.094 1.00 0.00 H new ATOM 0 HA ASP A 61 6.941 -3.017 15.258 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.024 -2.409 15.896 1.00 0.00 H new ATOM 0 HB3 ASP A 61 4.912 -3.804 16.474 1.00 0.00 H new ATOM 906 N ASP A 62 4.779 -2.932 12.859 1.00 0.00 N ATOM 907 CA ASP A 62 4.219 -3.656 11.720 1.00 0.00 C ATOM 908 C ASP A 62 5.295 -4.235 10.803 1.00 0.00 C ATOM 909 O ASP A 62 4.967 -4.810 9.768 1.00 0.00 O ATOM 910 CB ASP A 62 3.323 -2.728 10.899 1.00 0.00 C ATOM 911 CG ASP A 62 2.199 -2.126 11.718 1.00 0.00 C ATOM 912 OD1 ASP A 62 2.091 -2.462 12.916 1.00 0.00 O ATOM 913 OD2 ASP A 62 1.430 -1.313 11.164 1.00 0.00 O ATOM 0 H ASP A 62 4.625 -1.924 12.830 1.00 0.00 H new ATOM 0 HA ASP A 62 3.644 -4.486 12.130 1.00 0.00 H new ATOM 0 HB2 ASP A 62 3.928 -1.926 10.475 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.900 -3.284 10.062 1.00 0.00 H new ATOM 918 N PHE A 63 6.573 -4.078 11.160 1.00 0.00 N ATOM 919 CA PHE A 63 7.662 -4.590 10.325 1.00 0.00 C ATOM 920 C PHE A 63 7.304 -5.935 9.695 1.00 0.00 C ATOM 921 O PHE A 63 7.211 -6.042 8.474 1.00 0.00 O ATOM 922 CB PHE A 63 8.954 -4.722 11.135 1.00 0.00 C ATOM 923 CG PHE A 63 9.979 -3.675 10.808 1.00 0.00 C ATOM 924 CD1 PHE A 63 9.640 -2.333 10.823 1.00 0.00 C ATOM 925 CD2 PHE A 63 11.278 -4.031 10.483 1.00 0.00 C ATOM 926 CE1 PHE A 63 10.576 -1.365 10.520 1.00 0.00 C ATOM 927 CE2 PHE A 63 12.219 -3.067 10.181 1.00 0.00 C ATOM 928 CZ PHE A 63 11.886 -1.746 10.206 1.00 0.00 C ATOM 0 H PHE A 63 6.876 -3.606 12.012 1.00 0.00 H new ATOM 0 HA PHE A 63 7.818 -3.869 9.522 1.00 0.00 H new ATOM 0 HB2 PHE A 63 8.715 -4.665 12.197 1.00 0.00 H new ATOM 0 HB3 PHE A 63 9.385 -5.708 10.958 1.00 0.00 H new ATOM 0 HD1 PHE A 63 8.631 -2.040 11.075 1.00 0.00 H new ATOM 0 HD2 PHE A 63 11.557 -5.074 10.466 1.00 0.00 H new ATOM 0 HE1 PHE A 63 10.300 -0.321 10.525 1.00 0.00 H new ATOM 0 HE2 PHE A 63 13.226 -3.362 9.923 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.630 -0.995 9.984 1.00 0.00 H new ATOM 938 N PRO A 64 7.079 -6.973 10.516 1.00 0.00 N ATOM 939 CA PRO A 64 6.714 -8.301 10.019 1.00 0.00 C ATOM 940 C PRO A 64 5.287 -8.331 9.483 1.00 0.00 C ATOM 941 O PRO A 64 4.368 -8.809 10.149 1.00 0.00 O ATOM 942 CB PRO A 64 6.853 -9.190 11.252 1.00 0.00 C ATOM 943 CG PRO A 64 6.612 -8.276 12.404 1.00 0.00 C ATOM 944 CD PRO A 64 7.148 -6.932 11.989 1.00 0.00 C ATOM 0 HA PRO A 64 7.338 -8.621 9.185 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.131 -10.006 11.236 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.843 -9.642 11.305 1.00 0.00 H new ATOM 0 HG2 PRO A 64 5.549 -8.216 12.639 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.116 -8.637 13.300 1.00 0.00 H new ATOM 0 HD2 PRO A 64 6.549 -6.118 12.396 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.169 -6.782 12.339 1.00 0.00 H new ATOM 952 N PHE A 65 5.111 -7.805 8.276 1.00 0.00 N ATOM 953 CA PHE A 65 3.801 -7.751 7.638 1.00 0.00 C ATOM 954 C PHE A 65 3.394 -9.107 7.074 1.00 0.00 C ATOM 955 O PHE A 65 4.219 -9.838 6.526 1.00 0.00 O ATOM 956 CB PHE A 65 3.811 -6.723 6.506 1.00 0.00 C ATOM 957 CG PHE A 65 3.014 -5.486 6.798 1.00 0.00 C ATOM 958 CD1 PHE A 65 3.584 -4.402 7.443 1.00 0.00 C ATOM 959 CD2 PHE A 65 1.684 -5.418 6.435 1.00 0.00 C ATOM 960 CE1 PHE A 65 2.836 -3.276 7.719 1.00 0.00 C ATOM 961 CE2 PHE A 65 0.931 -4.298 6.704 1.00 0.00 C ATOM 962 CZ PHE A 65 1.507 -3.223 7.349 1.00 0.00 C ATOM 0 H PHE A 65 5.865 -7.407 7.716 1.00 0.00 H new ATOM 0 HA PHE A 65 3.078 -7.462 8.401 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.842 -6.438 6.297 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.420 -7.190 5.602 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.624 -4.438 7.733 1.00 0.00 H new ATOM 0 HD2 PHE A 65 1.227 -6.257 5.932 1.00 0.00 H new ATOM 0 HE1 PHE A 65 3.290 -2.436 8.224 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -0.108 -4.261 6.411 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.920 -2.342 7.564 1.00 0.00 H new ATOM 972 N LYS A 66 2.108 -9.423 7.196 1.00 0.00 N ATOM 973 CA LYS A 66 1.568 -10.676 6.678 1.00 0.00 C ATOM 974 C LYS A 66 1.590 -10.669 5.149 1.00 0.00 C ATOM 975 O LYS A 66 0.543 -10.649 4.486 1.00 0.00 O ATOM 976 CB LYS A 66 0.142 -10.899 7.190 1.00 0.00 C ATOM 977 CG LYS A 66 -0.498 -12.188 6.696 1.00 0.00 C ATOM 978 CD LYS A 66 -0.191 -13.370 7.609 1.00 0.00 C ATOM 979 CE LYS A 66 1.300 -13.636 7.728 1.00 0.00 C ATOM 980 NZ LYS A 66 1.935 -13.866 6.400 1.00 0.00 N ATOM 0 H LYS A 66 1.418 -8.826 7.651 1.00 0.00 H new ATOM 0 HA LYS A 66 2.193 -11.496 7.033 1.00 0.00 H new ATOM 0 HB2 LYS A 66 0.155 -10.906 8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.479 -10.057 6.884 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -1.578 -12.053 6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.141 -12.406 5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.603 -13.178 8.599 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.687 -14.261 7.225 1.00 0.00 H new ATOM 0 HE2 LYS A 66 1.781 -12.789 8.218 1.00 0.00 H new ATOM 0 HE3 LYS A 66 1.463 -14.507 8.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.558 -14.697 6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.197 -14.032 5.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 2.494 -13.030 6.133 1.00 0.00 H new ATOM 994 N SER A 67 2.795 -10.673 4.600 1.00 0.00 N ATOM 995 CA SER A 67 2.991 -10.670 3.161 1.00 0.00 C ATOM 996 C SER A 67 2.391 -9.430 2.494 1.00 0.00 C ATOM 997 O SER A 67 1.546 -8.733 3.067 1.00 0.00 O ATOM 998 CB SER A 67 2.410 -11.942 2.547 1.00 0.00 C ATOM 999 OG SER A 67 2.924 -13.097 3.187 1.00 0.00 O ATOM 0 H SER A 67 3.661 -10.678 5.139 1.00 0.00 H new ATOM 0 HA SER A 67 4.065 -10.641 2.980 1.00 0.00 H new ATOM 0 HB2 SER A 67 1.323 -11.928 2.633 1.00 0.00 H new ATOM 0 HB3 SER A 67 2.645 -11.977 1.483 1.00 0.00 H new ATOM 0 HG SER A 67 2.536 -13.898 2.777 1.00 0.00 H new ATOM 1005 N ALA A 68 2.852 -9.166 1.274 1.00 0.00 N ATOM 1006 CA ALA A 68 2.399 -8.019 0.494 1.00 0.00 C ATOM 1007 C ALA A 68 0.880 -7.961 0.411 1.00 0.00 C ATOM 1008 O ALA A 68 0.295 -6.881 0.341 1.00 0.00 O ATOM 1009 CB ALA A 68 3.007 -8.074 -0.899 1.00 0.00 C ATOM 0 H ALA A 68 3.549 -9.740 0.800 1.00 0.00 H new ATOM 0 HA ALA A 68 2.732 -7.112 0.998 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.667 -7.216 -1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 68 4.094 -8.052 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.697 -8.993 -1.395 1.00 0.00 H new ATOM 1015 N GLU A 69 0.246 -9.124 0.418 1.00 0.00 N ATOM 1016 CA GLU A 69 -1.205 -9.191 0.341 1.00 0.00 C ATOM 1017 C GLU A 69 -1.860 -8.429 1.491 1.00 0.00 C ATOM 1018 O GLU A 69 -2.806 -7.666 1.270 1.00 0.00 O ATOM 1019 CB GLU A 69 -1.673 -10.645 0.341 1.00 0.00 C ATOM 1020 CG GLU A 69 -1.193 -11.431 1.536 1.00 0.00 C ATOM 1021 CD GLU A 69 -1.573 -12.896 1.468 1.00 0.00 C ATOM 1022 OE1 GLU A 69 -2.785 -13.193 1.413 1.00 0.00 O ATOM 1023 OE2 GLU A 69 -0.659 -13.748 1.473 1.00 0.00 O ATOM 0 H GLU A 69 0.711 -10.030 0.476 1.00 0.00 H new ATOM 0 HA GLU A 69 -1.509 -8.719 -0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -2.762 -10.668 0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.322 -11.132 -0.569 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -0.109 -11.345 1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -1.610 -10.994 2.443 1.00 0.00 H new ATOM 1030 N GLU A 70 -1.373 -8.623 2.722 1.00 0.00 N ATOM 1031 CA GLU A 70 -1.963 -7.928 3.852 1.00 0.00 C ATOM 1032 C GLU A 70 -1.642 -6.444 3.794 1.00 0.00 C ATOM 1033 O GLU A 70 -2.450 -5.614 4.193 1.00 0.00 O ATOM 1034 CB GLU A 70 -1.532 -8.546 5.187 1.00 0.00 C ATOM 1035 CG GLU A 70 -0.254 -7.973 5.763 1.00 0.00 C ATOM 1036 CD GLU A 70 -0.457 -7.386 7.148 1.00 0.00 C ATOM 1037 OE1 GLU A 70 -1.267 -6.443 7.281 1.00 0.00 O ATOM 1038 OE2 GLU A 70 0.194 -7.868 8.099 1.00 0.00 O ATOM 0 H GLU A 70 -0.593 -9.240 2.950 1.00 0.00 H new ATOM 0 HA GLU A 70 -3.045 -8.042 3.786 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -2.335 -8.410 5.912 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -1.404 -9.620 5.051 1.00 0.00 H new ATOM 0 HG2 GLU A 70 0.503 -8.756 5.810 1.00 0.00 H new ATOM 0 HG3 GLU A 70 0.128 -7.200 5.096 1.00 0.00 H new ATOM 1045 N VAL A 71 -0.461 -6.111 3.286 1.00 0.00 N ATOM 1046 CA VAL A 71 -0.061 -4.712 3.174 1.00 0.00 C ATOM 1047 C VAL A 71 -0.992 -3.963 2.227 1.00 0.00 C ATOM 1048 O VAL A 71 -1.435 -2.855 2.522 1.00 0.00 O ATOM 1049 CB VAL A 71 1.383 -4.574 2.672 1.00 0.00 C ATOM 1050 CG1 VAL A 71 1.794 -3.111 2.598 1.00 0.00 C ATOM 1051 CG2 VAL A 71 2.323 -5.353 3.570 1.00 0.00 C ATOM 0 H VAL A 71 0.230 -6.781 2.948 1.00 0.00 H new ATOM 0 HA VAL A 71 -0.125 -4.279 4.172 1.00 0.00 H new ATOM 0 HB VAL A 71 1.441 -4.987 1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 71 2.821 -3.039 2.240 1.00 0.00 H new ATOM 0 HG12 VAL A 71 1.133 -2.582 1.912 1.00 0.00 H new ATOM 0 HG13 VAL A 71 1.723 -2.663 3.589 1.00 0.00 H new ATOM 0 HG21 VAL A 71 3.345 -5.249 3.205 1.00 0.00 H new ATOM 0 HG22 VAL A 71 2.259 -4.965 4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 71 2.042 -6.406 3.565 1.00 0.00 H new ATOM 1061 N ALA A 72 -1.286 -4.582 1.089 1.00 0.00 N ATOM 1062 CA ALA A 72 -2.167 -3.976 0.099 1.00 0.00 C ATOM 1063 C ALA A 72 -3.525 -3.643 0.705 1.00 0.00 C ATOM 1064 O ALA A 72 -4.017 -2.524 0.570 1.00 0.00 O ATOM 1065 CB ALA A 72 -2.331 -4.903 -1.097 1.00 0.00 C ATOM 0 H ALA A 72 -0.928 -5.501 0.830 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.712 -3.045 -0.237 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -2.991 -4.439 -1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.357 -5.087 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -2.762 -5.849 -0.768 1.00 0.00 H new ATOM 1071 N ASP A 73 -4.126 -4.622 1.376 1.00 0.00 N ATOM 1072 CA ASP A 73 -5.430 -4.426 2.004 1.00 0.00 C ATOM 1073 C ASP A 73 -5.336 -3.461 3.185 1.00 0.00 C ATOM 1074 O ASP A 73 -6.198 -2.606 3.374 1.00 0.00 O ATOM 1075 CB ASP A 73 -5.998 -5.768 2.473 1.00 0.00 C ATOM 1076 CG ASP A 73 -6.182 -6.748 1.332 1.00 0.00 C ATOM 1077 OD1 ASP A 73 -6.947 -6.432 0.396 1.00 0.00 O ATOM 1078 OD2 ASP A 73 -5.562 -7.831 1.373 1.00 0.00 O ATOM 0 H ASP A 73 -3.733 -5.555 1.499 1.00 0.00 H new ATOM 0 HA ASP A 73 -6.098 -3.992 1.260 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -5.330 -6.202 3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -6.957 -5.602 2.964 1.00 0.00 H new ATOM 1083 N THR A 74 -4.289 -3.616 3.982 1.00 0.00 N ATOM 1084 CA THR A 74 -4.077 -2.776 5.154 1.00 0.00 C ATOM 1085 C THR A 74 -3.961 -1.299 4.780 1.00 0.00 C ATOM 1086 O THR A 74 -4.615 -0.446 5.380 1.00 0.00 O ATOM 1087 CB THR A 74 -2.806 -3.211 5.913 1.00 0.00 C ATOM 1088 OG1 THR A 74 -2.943 -4.564 6.361 1.00 0.00 O ATOM 1089 CG2 THR A 74 -2.537 -2.308 7.109 1.00 0.00 C ATOM 0 H THR A 74 -3.567 -4.322 3.837 1.00 0.00 H new ATOM 0 HA THR A 74 -4.948 -2.901 5.797 1.00 0.00 H new ATOM 0 HB THR A 74 -1.964 -3.132 5.225 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.471 -5.162 5.745 1.00 0.00 H new ATOM 0 HG21 THR A 74 -1.635 -2.642 7.621 1.00 0.00 H new ATOM 0 HG22 THR A 74 -2.401 -1.282 6.767 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.382 -2.353 7.796 1.00 0.00 H new ATOM 1097 N ILE A 75 -3.121 -1.001 3.795 1.00 0.00 N ATOM 1098 CA ILE A 75 -2.917 0.376 3.357 1.00 0.00 C ATOM 1099 C ILE A 75 -4.206 0.990 2.812 1.00 0.00 C ATOM 1100 O ILE A 75 -4.632 2.054 3.259 1.00 0.00 O ATOM 1101 CB ILE A 75 -1.812 0.458 2.281 1.00 0.00 C ATOM 1102 CG1 ILE A 75 -0.473 -0.002 2.862 1.00 0.00 C ATOM 1103 CG2 ILE A 75 -1.694 1.874 1.730 1.00 0.00 C ATOM 1104 CD1 ILE A 75 0.657 0.002 1.856 1.00 0.00 C ATOM 0 H ILE A 75 -2.571 -1.692 3.285 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.605 0.945 4.233 1.00 0.00 H new ATOM 0 HB ILE A 75 -2.085 -0.204 1.459 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -0.207 0.646 3.697 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.587 -1.009 3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -0.909 1.906 0.974 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -2.642 2.170 1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -1.446 2.560 2.540 1.00 0.00 H new ATOM 0 HD11 ILE A 75 1.575 -0.335 2.338 1.00 0.00 H new ATOM 0 HD12 ILE A 75 0.413 -0.668 1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 75 0.799 1.012 1.472 1.00 0.00 H new ATOM 1116 N VAL A 76 -4.820 0.321 1.843 1.00 0.00 N ATOM 1117 CA VAL A 76 -6.053 0.814 1.238 1.00 0.00 C ATOM 1118 C VAL A 76 -7.187 0.933 2.254 1.00 0.00 C ATOM 1119 O VAL A 76 -7.908 1.931 2.275 1.00 0.00 O ATOM 1120 CB VAL A 76 -6.509 -0.084 0.070 1.00 0.00 C ATOM 1121 CG1 VAL A 76 -5.593 0.103 -1.130 1.00 0.00 C ATOM 1122 CG2 VAL A 76 -6.548 -1.545 0.494 1.00 0.00 C ATOM 0 H VAL A 76 -4.485 -0.563 1.459 1.00 0.00 H new ATOM 0 HA VAL A 76 -5.825 1.809 0.857 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.519 0.211 -0.216 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -5.927 -0.537 -1.946 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -5.621 1.144 -1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -4.573 -0.164 -0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -6.872 -2.159 -0.346 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -5.553 -1.859 0.810 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.246 -1.665 1.322 1.00 0.00 H new ATOM 1132 N ASN A 77 -7.348 -0.084 3.091 1.00 0.00 N ATOM 1133 CA ASN A 77 -8.404 -0.083 4.100 1.00 0.00 C ATOM 1134 C ASN A 77 -8.268 1.097 5.061 1.00 0.00 C ATOM 1135 O ASN A 77 -9.223 1.844 5.276 1.00 0.00 O ATOM 1136 CB ASN A 77 -8.389 -1.396 4.885 1.00 0.00 C ATOM 1137 CG ASN A 77 -8.972 -2.550 4.091 1.00 0.00 C ATOM 1138 OD1 ASN A 77 -8.534 -2.842 2.979 1.00 0.00 O ATOM 1139 ND2 ASN A 77 -9.969 -3.215 4.664 1.00 0.00 N ATOM 0 H ASN A 77 -6.763 -0.920 3.093 1.00 0.00 H new ATOM 0 HA ASN A 77 -9.355 0.017 3.578 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -7.364 -1.635 5.169 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -8.955 -1.271 5.808 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -10.402 -4.002 4.180 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -10.301 -2.939 5.588 1.00 0.00 H new ATOM 1146 N LYS A 78 -7.086 1.253 5.646 1.00 0.00 N ATOM 1147 CA LYS A 78 -6.839 2.334 6.593 1.00 0.00 C ATOM 1148 C LYS A 78 -6.744 3.685 5.891 1.00 0.00 C ATOM 1149 O LYS A 78 -7.252 4.690 6.389 1.00 0.00 O ATOM 1150 CB LYS A 78 -5.556 2.060 7.371 1.00 0.00 C ATOM 1151 CG LYS A 78 -5.566 0.722 8.095 1.00 0.00 C ATOM 1152 CD LYS A 78 -4.338 0.548 8.975 1.00 0.00 C ATOM 1153 CE LYS A 78 -4.335 1.537 10.129 1.00 0.00 C ATOM 1154 NZ LYS A 78 -3.111 1.410 10.967 1.00 0.00 N ATOM 0 H LYS A 78 -6.284 0.645 5.481 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.683 2.375 7.282 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -4.710 2.087 6.684 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -5.403 2.858 8.098 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -6.465 0.646 8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -5.608 -0.086 7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -4.311 -0.469 9.366 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.438 0.684 8.376 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -4.403 2.552 9.737 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.217 1.375 10.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -3.164 2.078 11.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -3.041 0.440 11.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -2.272 1.623 10.391 1.00 0.00 H new ATOM 1168 N ALA A 79 -6.079 3.708 4.743 1.00 0.00 N ATOM 1169 CA ALA A 79 -5.903 4.945 3.986 1.00 0.00 C ATOM 1170 C ALA A 79 -7.226 5.459 3.427 1.00 0.00 C ATOM 1171 O ALA A 79 -7.409 6.666 3.265 1.00 0.00 O ATOM 1172 CB ALA A 79 -4.906 4.735 2.857 1.00 0.00 C ATOM 0 H ALA A 79 -5.652 2.887 4.315 1.00 0.00 H new ATOM 0 HA ALA A 79 -5.517 5.698 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.785 5.665 2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.945 4.432 3.272 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.273 3.957 2.187 1.00 0.00 H new ATOM 1178 N GLY A 80 -8.149 4.549 3.133 1.00 0.00 N ATOM 1179 CA GLY A 80 -9.436 4.957 2.599 1.00 0.00 C ATOM 1180 C GLY A 80 -10.108 3.872 1.787 1.00 0.00 C ATOM 1181 O GLY A 80 -11.243 3.484 2.064 1.00 0.00 O ATOM 0 H GLY A 80 -8.031 3.543 3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -10.090 5.246 3.422 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -9.301 5.840 1.974 1.00 0.00 H new ATOM 1185 N LEU A 81 -9.402 3.395 0.774 1.00 0.00 N ATOM 1186 CA LEU A 81 -9.918 2.358 -0.107 1.00 0.00 C ATOM 1187 C LEU A 81 -10.032 1.024 0.625 1.00 0.00 C ATOM 1188 O LEU A 81 -9.844 -0.026 -0.025 1.00 0.00 O ATOM 1189 CB LEU A 81 -8.997 2.225 -1.317 1.00 0.00 C ATOM 1190 CG LEU A 81 -8.671 3.545 -2.015 1.00 0.00 C ATOM 1191 CD1 LEU A 81 -7.476 3.375 -2.940 1.00 0.00 C ATOM 1192 CD2 LEU A 81 -9.876 4.048 -2.793 1.00 0.00 C ATOM 1193 OXT LEU A 81 -10.310 1.041 1.843 1.00 0.00 O ATOM 0 H LEU A 81 -8.461 3.713 0.540 1.00 0.00 H new ATOM 0 HA LEU A 81 -10.918 2.640 -0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.065 1.757 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.461 1.552 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 81 -8.419 4.284 -1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.257 4.324 -3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.609 3.057 -2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.704 2.622 -3.694 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.626 4.989 -3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -10.157 3.311 -3.545 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.710 4.206 -2.110 1.00 0.00 H new