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 41 THR OG1 : rot 150:sc= -0.371 USER MOD Set 1.2: A 50 LYS NZ :NH3+ 165:sc= 1.04 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.0717 (180deg=-0.459) USER MOD Single : A 12 GLN : amide:sc= -0.0232 X(o=-0.023,f=-0.023) USER MOD Single : A 25 ASN : amide:sc= -9.61! C(o=-9.6!,f=-19!) USER MOD Single : A 26 SER OG : rot -3:sc= 0.317 USER MOD Single : A 31 MET CE :methyl -156:sc= -0.323 (180deg=-1.26) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 173:sc= -2.21 USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= -0.0181 (180deg=-0.192) USER MOD Single : A 52 SER OG : rot 180:sc= -1.63! USER MOD Single : A 56 GLN : amide:sc= -1.83 K(o=-1.8,f=-2.7!) USER MOD Single : A 59 THR OG1 : rot -15:sc= 0.6 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 97:sc= -0.0207 USER MOD Single : A 77 ASN : amide:sc= -2.13! K(o=-2.1!,f=-1.3) USER MOD Single : A 78 LYS NZ :NH3+ -164:sc= -0.049 (180deg=-0.343) USER MOD ----------------------------------------------------------------- ATOM 102 N VAL A 5 -11.156 1.606 -8.350 1.00 0.00 N ATOM 103 CA VAL A 5 -9.719 1.374 -8.429 1.00 0.00 C ATOM 104 C VAL A 5 -9.172 0.765 -7.146 1.00 0.00 C ATOM 105 O VAL A 5 -8.005 0.439 -7.084 1.00 0.00 O ATOM 106 CB VAL A 5 -8.929 2.662 -8.743 1.00 0.00 C ATOM 107 CG1 VAL A 5 -8.667 3.464 -7.479 1.00 0.00 C ATOM 108 CG2 VAL A 5 -7.617 2.374 -9.453 1.00 0.00 C ATOM 0 HA VAL A 5 -9.583 0.671 -9.251 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.551 3.251 -9.417 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.109 4.366 -7.730 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.616 3.740 -7.020 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.088 2.862 -6.779 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.098 3.311 -9.652 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.993 1.741 -8.822 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.817 1.863 -10.395 1.00 0.00 H new ATOM 118 N LYS A 6 -9.990 0.629 -6.106 1.00 0.00 N ATOM 119 CA LYS A 6 -9.486 0.072 -4.855 1.00 0.00 C ATOM 120 C LYS A 6 -8.633 -1.152 -5.165 1.00 0.00 C ATOM 121 O LYS A 6 -7.508 -1.278 -4.682 1.00 0.00 O ATOM 122 CB LYS A 6 -10.650 -0.310 -3.934 1.00 0.00 C ATOM 123 CG LYS A 6 -10.234 -1.116 -2.714 1.00 0.00 C ATOM 124 CD LYS A 6 -11.442 -1.571 -1.910 1.00 0.00 C ATOM 125 CE LYS A 6 -11.048 -2.540 -0.806 1.00 0.00 C ATOM 126 NZ LYS A 6 -10.411 -3.771 -1.349 1.00 0.00 N ATOM 0 H LYS A 6 -10.976 0.888 -6.101 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.879 0.819 -4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.151 0.599 -3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.379 -0.885 -4.506 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.657 -1.985 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.581 -0.513 -2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.937 -0.703 -1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.163 -2.049 -2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.359 -2.048 -0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.932 -2.813 -0.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.434 -4.521 -0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.929 -4.086 -2.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.424 -3.567 -1.604 1.00 0.00 H new ATOM 140 N GLU A 7 -9.156 -2.018 -6.015 1.00 0.00 N ATOM 141 CA GLU A 7 -8.427 -3.200 -6.442 1.00 0.00 C ATOM 142 C GLU A 7 -7.370 -2.837 -7.490 1.00 0.00 C ATOM 143 O GLU A 7 -6.310 -3.454 -7.547 1.00 0.00 O ATOM 144 CB GLU A 7 -9.398 -4.254 -6.988 1.00 0.00 C ATOM 145 CG GLU A 7 -8.736 -5.555 -7.423 1.00 0.00 C ATOM 146 CD GLU A 7 -8.329 -5.560 -8.887 1.00 0.00 C ATOM 147 OE1 GLU A 7 -7.476 -4.731 -9.265 1.00 0.00 O ATOM 148 OE2 GLU A 7 -8.861 -6.388 -9.655 1.00 0.00 O ATOM 0 H GLU A 7 -10.086 -1.925 -6.424 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.912 -3.620 -5.578 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.141 -4.477 -6.222 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.933 -3.831 -7.838 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.854 -5.730 -6.807 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.422 -6.383 -7.240 1.00 0.00 H new ATOM 155 N ASP A 8 -7.679 -1.847 -8.338 1.00 0.00 N ATOM 156 CA ASP A 8 -6.760 -1.427 -9.400 1.00 0.00 C ATOM 157 C ASP A 8 -5.441 -0.865 -8.852 1.00 0.00 C ATOM 158 O ASP A 8 -4.361 -1.321 -9.231 1.00 0.00 O ATOM 159 CB ASP A 8 -7.444 -0.420 -10.316 1.00 0.00 C ATOM 160 CG ASP A 8 -8.359 -1.084 -11.327 1.00 0.00 C ATOM 161 OD1 ASP A 8 -8.456 -2.329 -11.311 1.00 0.00 O ATOM 162 OD2 ASP A 8 -8.978 -0.360 -12.134 1.00 0.00 O ATOM 0 H ASP A 8 -8.555 -1.325 -8.308 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.500 -2.315 -9.976 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.021 0.281 -9.713 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.687 0.161 -10.842 1.00 0.00 H new ATOM 167 N ILE A 9 -5.531 0.097 -7.940 1.00 0.00 N ATOM 168 CA ILE A 9 -4.353 0.684 -7.320 1.00 0.00 C ATOM 169 C ILE A 9 -3.661 -0.370 -6.472 1.00 0.00 C ATOM 170 O ILE A 9 -2.451 -0.569 -6.576 1.00 0.00 O ATOM 171 CB ILE A 9 -4.720 1.915 -6.452 1.00 0.00 C ATOM 172 CG1 ILE A 9 -5.020 3.120 -7.343 1.00 0.00 C ATOM 173 CG2 ILE A 9 -3.607 2.246 -5.465 1.00 0.00 C ATOM 174 CD1 ILE A 9 -5.412 4.362 -6.572 1.00 0.00 C ATOM 0 H ILE A 9 -6.415 0.488 -7.613 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.681 1.028 -8.106 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.614 1.670 -5.878 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.141 3.341 -7.949 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.825 2.861 -8.031 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.894 3.114 -4.871 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.440 1.394 -4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.690 2.467 -6.011 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.610 5.176 -7.269 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.309 4.159 -5.987 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.600 4.647 -5.903 1.00 0.00 H new ATOM 186 N ARG A 10 -4.447 -1.069 -5.657 1.00 0.00 N ATOM 187 CA ARG A 10 -3.916 -2.134 -4.817 1.00 0.00 C ATOM 188 C ARG A 10 -3.182 -3.134 -5.695 1.00 0.00 C ATOM 189 O ARG A 10 -2.224 -3.777 -5.265 1.00 0.00 O ATOM 190 CB ARG A 10 -5.052 -2.837 -4.065 1.00 0.00 C ATOM 191 CG ARG A 10 -4.599 -3.600 -2.832 1.00 0.00 C ATOM 192 CD ARG A 10 -5.759 -4.334 -2.177 1.00 0.00 C ATOM 193 NE ARG A 10 -6.373 -5.304 -3.080 1.00 0.00 N ATOM 194 CZ ARG A 10 -7.409 -6.072 -2.750 1.00 0.00 C ATOM 195 NH1 ARG A 10 -7.950 -5.984 -1.541 1.00 0.00 N ATOM 196 NH2 ARG A 10 -7.907 -6.928 -3.631 1.00 0.00 N ATOM 0 H ARG A 10 -5.451 -0.916 -5.562 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.229 -1.709 -4.085 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.792 -2.094 -3.768 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.550 -3.528 -4.745 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.824 -4.315 -3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.154 -2.908 -2.117 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.405 -4.846 -1.282 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.510 -3.612 -1.856 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.985 -5.398 -4.019 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.572 -5.326 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.744 -6.575 -1.293 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.496 -6.998 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.701 -7.516 -3.378 1.00 0.00 H new ATOM 210 N GLY A 11 -3.628 -3.235 -6.946 1.00 0.00 N ATOM 211 CA GLY A 11 -2.984 -4.133 -7.881 1.00 0.00 C ATOM 212 C GLY A 11 -1.584 -3.661 -8.165 1.00 0.00 C ATOM 213 O GLY A 11 -0.630 -4.441 -8.165 1.00 0.00 O ATOM 0 H GLY A 11 -4.419 -2.713 -7.323 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.960 -5.143 -7.471 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.556 -4.179 -8.807 1.00 0.00 H new ATOM 217 N GLN A 12 -1.467 -2.355 -8.371 1.00 0.00 N ATOM 218 CA GLN A 12 -0.184 -1.728 -8.620 1.00 0.00 C ATOM 219 C GLN A 12 0.682 -1.812 -7.368 1.00 0.00 C ATOM 220 O GLN A 12 1.906 -1.889 -7.449 1.00 0.00 O ATOM 221 CB GLN A 12 -0.382 -0.265 -9.019 1.00 0.00 C ATOM 222 CG GLN A 12 -1.254 -0.077 -10.248 1.00 0.00 C ATOM 223 CD GLN A 12 -1.399 1.381 -10.642 1.00 0.00 C ATOM 224 OE1 GLN A 12 -0.413 2.057 -10.939 1.00 0.00 O ATOM 225 NE2 GLN A 12 -2.632 1.875 -10.645 1.00 0.00 N ATOM 0 H GLN A 12 -2.256 -1.708 -8.369 1.00 0.00 H new ATOM 0 HA GLN A 12 0.314 -2.251 -9.436 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.829 0.273 -8.183 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.593 0.186 -9.204 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.826 -0.634 -11.081 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.241 -0.498 -10.057 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.421 1.280 -10.392 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.790 2.850 -10.900 1.00 0.00 H new ATOM 234 N ILE A 13 0.024 -1.799 -6.206 1.00 0.00 N ATOM 235 CA ILE A 13 0.713 -1.875 -4.924 1.00 0.00 C ATOM 236 C ILE A 13 1.295 -3.265 -4.705 1.00 0.00 C ATOM 237 O ILE A 13 2.426 -3.406 -4.247 1.00 0.00 O ATOM 238 CB ILE A 13 -0.232 -1.520 -3.756 1.00 0.00 C ATOM 239 CG1 ILE A 13 -0.754 -0.091 -3.912 1.00 0.00 C ATOM 240 CG2 ILE A 13 0.478 -1.683 -2.418 1.00 0.00 C ATOM 241 CD1 ILE A 13 -1.711 0.326 -2.815 1.00 0.00 C ATOM 0 H ILE A 13 -0.991 -1.736 -6.131 1.00 0.00 H new ATOM 0 HA ILE A 13 1.524 -1.147 -4.948 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.078 -2.206 -3.779 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.092 0.597 -3.926 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.256 0.001 -4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.207 -1.428 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.806 -2.716 -2.303 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.344 -1.022 -2.383 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.041 1.350 -2.990 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.575 -0.338 -2.814 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.207 0.267 -1.850 1.00 0.00 H new ATOM 253 N ILE A 14 0.519 -4.290 -5.041 1.00 0.00 N ATOM 254 CA ILE A 14 0.971 -5.667 -4.889 1.00 0.00 C ATOM 255 C ILE A 14 2.255 -5.895 -5.682 1.00 0.00 C ATOM 256 O ILE A 14 3.263 -6.340 -5.133 1.00 0.00 O ATOM 257 CB ILE A 14 -0.120 -6.663 -5.340 1.00 0.00 C ATOM 258 CG1 ILE A 14 -1.216 -6.758 -4.277 1.00 0.00 C ATOM 259 CG2 ILE A 14 0.470 -8.041 -5.620 1.00 0.00 C ATOM 260 CD1 ILE A 14 -0.704 -7.206 -2.926 1.00 0.00 C ATOM 0 H ILE A 14 -0.423 -4.193 -5.419 1.00 0.00 H new ATOM 0 HA ILE A 14 1.173 -5.841 -3.832 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.555 -6.292 -6.268 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.695 -5.785 -4.171 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.982 -7.455 -4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.323 -8.719 -5.935 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.217 -7.963 -6.410 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.939 -8.427 -4.715 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.533 -7.252 -2.220 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.250 -8.193 -3.018 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.041 -6.497 -2.566 1.00 0.00 H new ATOM 272 N GLY A 15 2.220 -5.563 -6.968 1.00 0.00 N ATOM 273 CA GLY A 15 3.398 -5.715 -7.798 1.00 0.00 C ATOM 274 C GLY A 15 4.496 -4.768 -7.361 1.00 0.00 C ATOM 275 O GLY A 15 5.677 -5.113 -7.372 1.00 0.00 O ATOM 0 H GLY A 15 1.400 -5.193 -7.448 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.756 -6.743 -7.742 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.141 -5.523 -8.840 1.00 0.00 H new ATOM 279 N ALA A 16 4.086 -3.568 -6.966 1.00 0.00 N ATOM 280 CA ALA A 16 5.007 -2.540 -6.503 1.00 0.00 C ATOM 281 C ALA A 16 5.782 -3.010 -5.274 1.00 0.00 C ATOM 282 O ALA A 16 6.926 -2.617 -5.057 1.00 0.00 O ATOM 283 CB ALA A 16 4.236 -1.263 -6.189 1.00 0.00 C ATOM 0 H ALA A 16 3.107 -3.282 -6.958 1.00 0.00 H new ATOM 0 HA ALA A 16 5.728 -2.339 -7.295 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.928 -0.496 -5.843 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.728 -0.914 -7.088 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.499 -1.465 -5.411 1.00 0.00 H new ATOM 289 N LEU A 17 5.143 -3.856 -4.477 1.00 0.00 N ATOM 290 CA LEU A 17 5.744 -4.391 -3.269 1.00 0.00 C ATOM 291 C LEU A 17 6.659 -5.556 -3.601 1.00 0.00 C ATOM 292 O LEU A 17 7.641 -5.813 -2.905 1.00 0.00 O ATOM 293 CB LEU A 17 4.649 -4.839 -2.302 1.00 0.00 C ATOM 294 CG LEU A 17 3.898 -3.704 -1.595 1.00 0.00 C ATOM 295 CD1 LEU A 17 2.597 -4.213 -0.991 1.00 0.00 C ATOM 296 CD2 LEU A 17 4.774 -3.075 -0.516 1.00 0.00 C ATOM 0 H LEU A 17 4.195 -4.189 -4.652 1.00 0.00 H new ATOM 0 HA LEU A 17 6.340 -3.610 -2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.927 -5.444 -2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.096 -5.484 -1.545 1.00 0.00 H new ATOM 0 HG LEU A 17 3.657 -2.941 -2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.080 -3.392 -0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.963 -4.616 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.815 -4.996 -0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.225 -2.272 -0.025 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.045 -3.832 0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.678 -2.671 -0.971 1.00 0.00 H new ATOM 308 N ALA A 18 6.328 -6.257 -4.677 1.00 0.00 N ATOM 309 CA ALA A 18 7.120 -7.401 -5.112 1.00 0.00 C ATOM 310 C ALA A 18 8.571 -6.994 -5.349 1.00 0.00 C ATOM 311 O ALA A 18 8.849 -6.064 -6.107 1.00 0.00 O ATOM 312 CB ALA A 18 6.526 -8.006 -6.376 1.00 0.00 C ATOM 0 H ALA A 18 5.519 -6.055 -5.264 1.00 0.00 H new ATOM 0 HA ALA A 18 7.100 -8.152 -4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.128 -8.859 -6.689 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.506 -8.335 -6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.518 -7.258 -7.168 1.00 0.00 H new ATOM 318 N GLY A 19 9.493 -7.691 -4.692 1.00 0.00 N ATOM 319 CA GLY A 19 10.903 -7.379 -4.844 1.00 0.00 C ATOM 320 C GLY A 19 11.587 -7.124 -3.514 1.00 0.00 C ATOM 321 O GLY A 19 12.755 -7.468 -3.334 1.00 0.00 O ATOM 0 H GLY A 19 9.290 -8.464 -4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.402 -8.204 -5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.011 -6.500 -5.479 1.00 0.00 H new ATOM 325 N ALA A 20 10.858 -6.515 -2.581 1.00 0.00 N ATOM 326 CA ALA A 20 11.400 -6.206 -1.259 1.00 0.00 C ATOM 327 C ALA A 20 12.011 -7.437 -0.609 1.00 0.00 C ATOM 328 O ALA A 20 12.032 -8.516 -1.198 1.00 0.00 O ATOM 329 CB ALA A 20 10.302 -5.652 -0.364 1.00 0.00 C ATOM 0 H ALA A 20 9.889 -6.225 -2.716 1.00 0.00 H new ATOM 0 HA ALA A 20 12.184 -5.460 -1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.714 -5.424 0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.896 -4.742 -0.807 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.508 -6.392 -0.262 1.00 0.00 H new ATOM 335 N ASP A 21 12.471 -7.271 0.629 1.00 0.00 N ATOM 336 CA ASP A 21 13.035 -8.377 1.392 1.00 0.00 C ATOM 337 C ASP A 21 11.946 -9.435 1.555 1.00 0.00 C ATOM 338 O ASP A 21 11.409 -9.910 0.554 1.00 0.00 O ATOM 339 CB ASP A 21 13.548 -7.857 2.736 1.00 0.00 C ATOM 340 CG ASP A 21 14.929 -7.243 2.623 1.00 0.00 C ATOM 341 OD1 ASP A 21 15.106 -6.332 1.787 1.00 0.00 O ATOM 342 OD2 ASP A 21 15.832 -7.674 3.368 1.00 0.00 O ATOM 0 H ASP A 21 12.463 -6.379 1.124 1.00 0.00 H new ATOM 0 HA ASP A 21 13.884 -8.828 0.879 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.852 -7.114 3.125 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.574 -8.676 3.455 1.00 0.00 H new ATOM 347 N PHE A 22 11.546 -9.773 2.783 1.00 0.00 N ATOM 348 CA PHE A 22 10.452 -10.718 2.935 1.00 0.00 C ATOM 349 C PHE A 22 9.255 -10.091 2.239 1.00 0.00 C ATOM 350 O PHE A 22 9.360 -8.965 1.752 1.00 0.00 O ATOM 351 CB PHE A 22 10.153 -11.026 4.422 1.00 0.00 C ATOM 352 CG PHE A 22 9.367 -9.967 5.167 1.00 0.00 C ATOM 353 CD1 PHE A 22 8.112 -9.544 4.730 1.00 0.00 C ATOM 354 CD2 PHE A 22 9.887 -9.400 6.316 1.00 0.00 C ATOM 355 CE1 PHE A 22 7.406 -8.576 5.416 1.00 0.00 C ATOM 356 CE2 PHE A 22 9.184 -8.435 7.006 1.00 0.00 C ATOM 357 CZ PHE A 22 7.949 -8.023 6.552 1.00 0.00 C ATOM 0 H PHE A 22 11.948 -9.420 3.651 1.00 0.00 H new ATOM 0 HA PHE A 22 10.706 -11.681 2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.603 -11.966 4.476 1.00 0.00 H new ATOM 0 HB3 PHE A 22 11.100 -11.181 4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.685 -9.981 3.840 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.854 -9.716 6.677 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.436 -8.256 5.064 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.601 -8.002 7.903 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.405 -7.262 7.092 1.00 0.00 H new ATOM 367 N PRO A 23 8.106 -10.755 2.168 1.00 0.00 N ATOM 368 CA PRO A 23 6.945 -10.163 1.517 1.00 0.00 C ATOM 369 C PRO A 23 6.430 -8.918 2.258 1.00 0.00 C ATOM 370 O PRO A 23 5.314 -8.932 2.774 1.00 0.00 O ATOM 371 CB PRO A 23 5.913 -11.290 1.536 1.00 0.00 C ATOM 372 CG PRO A 23 6.314 -12.138 2.689 1.00 0.00 C ATOM 373 CD PRO A 23 7.815 -12.098 2.709 1.00 0.00 C ATOM 0 HA PRO A 23 7.173 -9.806 0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 23 4.902 -10.901 1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 23 5.924 -11.855 0.604 1.00 0.00 H new ATOM 0 HG2 PRO A 23 5.898 -11.756 3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 23 5.949 -13.159 2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.211 -12.224 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.250 -12.886 2.095 1.00 0.00 H new ATOM 381 N ILE A 24 7.255 -7.841 2.278 1.00 0.00 N ATOM 382 CA ILE A 24 6.910 -6.545 2.909 1.00 0.00 C ATOM 383 C ILE A 24 7.687 -6.219 4.195 1.00 0.00 C ATOM 384 O ILE A 24 7.087 -6.024 5.253 1.00 0.00 O ATOM 385 CB ILE A 24 5.401 -6.421 3.189 1.00 0.00 C ATOM 386 CG1 ILE A 24 4.624 -6.540 1.881 1.00 0.00 C ATOM 387 CG2 ILE A 24 5.084 -5.102 3.878 1.00 0.00 C ATOM 388 CD1 ILE A 24 5.164 -5.646 0.797 1.00 0.00 C ATOM 0 H ILE A 24 8.183 -7.849 1.854 1.00 0.00 H new ATOM 0 HA ILE A 24 7.215 -5.812 2.162 1.00 0.00 H new ATOM 0 HB ILE A 24 5.102 -7.229 3.857 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.653 -7.575 1.540 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.578 -6.293 2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.012 -5.038 4.065 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.622 -5.048 4.825 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.391 -4.274 3.238 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.572 -5.774 -0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.110 -4.607 1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.202 -5.909 0.592 1.00 0.00 H new ATOM 400 N ASN A 25 9.006 -6.114 4.094 1.00 0.00 N ATOM 401 CA ASN A 25 9.851 -5.766 5.247 1.00 0.00 C ATOM 402 C ASN A 25 9.539 -4.374 5.780 1.00 0.00 C ATOM 403 O ASN A 25 10.380 -3.479 5.707 1.00 0.00 O ATOM 404 CB ASN A 25 11.318 -5.814 4.856 1.00 0.00 C ATOM 405 CG ASN A 25 11.944 -7.162 5.122 1.00 0.00 C ATOM 406 OD1 ASN A 25 11.504 -8.178 4.595 1.00 0.00 O ATOM 407 ND2 ASN A 25 12.980 -7.170 5.951 1.00 0.00 N ATOM 0 H ASN A 25 9.522 -6.264 3.227 1.00 0.00 H new ATOM 0 HA ASN A 25 9.640 -6.496 6.028 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.416 -5.574 3.797 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.863 -5.049 5.408 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.447 -8.049 6.175 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.309 -6.298 6.364 1.00 0.00 H new ATOM 414 N SER A 26 8.337 -4.179 6.307 1.00 0.00 N ATOM 415 CA SER A 26 7.952 -2.875 6.824 1.00 0.00 C ATOM 416 C SER A 26 8.087 -1.841 5.717 1.00 0.00 C ATOM 417 O SER A 26 8.858 -2.025 4.776 1.00 0.00 O ATOM 418 CB SER A 26 8.818 -2.477 8.021 1.00 0.00 C ATOM 419 OG SER A 26 10.132 -2.133 7.617 1.00 0.00 O ATOM 0 H SER A 26 7.620 -4.900 6.387 1.00 0.00 H new ATOM 0 HA SER A 26 6.917 -2.924 7.163 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.362 -1.632 8.537 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.859 -3.302 8.733 1.00 0.00 H new ATOM 0 HG SER A 26 10.222 -2.264 6.650 1.00 0.00 H new ATOM 425 N PRO A 27 7.334 -0.747 5.784 1.00 0.00 N ATOM 426 CA PRO A 27 7.395 0.272 4.754 1.00 0.00 C ATOM 427 C PRO A 27 8.815 0.672 4.409 1.00 0.00 C ATOM 428 O PRO A 27 9.099 0.994 3.271 1.00 0.00 O ATOM 429 CB PRO A 27 6.611 1.442 5.347 1.00 0.00 C ATOM 430 CG PRO A 27 5.667 0.809 6.316 1.00 0.00 C ATOM 431 CD PRO A 27 6.358 -0.426 6.836 1.00 0.00 C ATOM 0 HA PRO A 27 6.981 -0.082 3.810 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.273 2.152 5.844 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.075 1.993 4.574 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.429 1.493 7.130 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.726 0.552 5.830 1.00 0.00 H new ATOM 0 HD2 PRO A 27 6.847 -0.239 7.792 1.00 0.00 H new ATOM 0 HD3 PRO A 27 5.654 -1.243 6.992 1.00 0.00 H new ATOM 439 N GLU A 28 9.710 0.634 5.376 1.00 0.00 N ATOM 440 CA GLU A 28 11.098 0.991 5.113 1.00 0.00 C ATOM 441 C GLU A 28 11.647 0.185 3.932 1.00 0.00 C ATOM 442 O GLU A 28 12.114 0.742 2.934 1.00 0.00 O ATOM 443 CB GLU A 28 11.947 0.724 6.357 1.00 0.00 C ATOM 444 CG GLU A 28 11.417 1.403 7.611 1.00 0.00 C ATOM 445 CD GLU A 28 11.357 2.912 7.475 1.00 0.00 C ATOM 446 OE1 GLU A 28 12.419 3.529 7.251 1.00 0.00 O ATOM 447 OE2 GLU A 28 10.248 3.475 7.593 1.00 0.00 O ATOM 0 H GLU A 28 9.510 0.364 6.339 1.00 0.00 H new ATOM 0 HA GLU A 28 11.142 2.051 4.863 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.997 -0.351 6.529 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.966 1.065 6.172 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.420 1.022 7.833 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.053 1.143 8.457 1.00 0.00 H new ATOM 454 N GLU A 29 11.588 -1.132 4.060 1.00 0.00 N ATOM 455 CA GLU A 29 12.086 -2.030 3.033 1.00 0.00 C ATOM 456 C GLU A 29 11.159 -2.142 1.836 1.00 0.00 C ATOM 457 O GLU A 29 11.570 -1.894 0.705 1.00 0.00 O ATOM 458 CB GLU A 29 12.224 -3.395 3.616 1.00 0.00 C ATOM 459 CG GLU A 29 12.982 -4.343 2.707 1.00 0.00 C ATOM 460 CD GLU A 29 14.364 -3.826 2.358 1.00 0.00 C ATOM 461 OE1 GLU A 29 15.172 -3.622 3.288 1.00 0.00 O ATOM 462 OE2 GLU A 29 14.638 -3.627 1.157 1.00 0.00 O ATOM 0 H GLU A 29 11.196 -1.605 4.874 1.00 0.00 H new ATOM 0 HA GLU A 29 13.036 -1.620 2.691 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.739 -3.327 4.574 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.233 -3.803 3.815 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.072 -5.314 3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.412 -4.497 1.791 1.00 0.00 H new ATOM 469 N LEU A 30 9.912 -2.546 2.078 1.00 0.00 N ATOM 470 CA LEU A 30 8.955 -2.707 0.993 1.00 0.00 C ATOM 471 C LEU A 30 8.960 -1.439 0.141 1.00 0.00 C ATOM 472 O LEU A 30 8.860 -1.495 -1.087 1.00 0.00 O ATOM 473 CB LEU A 30 7.558 -2.990 1.559 1.00 0.00 C ATOM 474 CG LEU A 30 6.861 -1.786 2.188 1.00 0.00 C ATOM 475 CD1 LEU A 30 6.117 -0.988 1.132 1.00 0.00 C ATOM 476 CD2 LEU A 30 5.912 -2.226 3.289 1.00 0.00 C ATOM 0 H LEU A 30 9.548 -2.765 3.005 1.00 0.00 H new ATOM 0 HA LEU A 30 9.236 -3.555 0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.929 -3.377 0.757 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.639 -3.777 2.309 1.00 0.00 H new ATOM 0 HG LEU A 30 7.624 -1.146 2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.627 -0.134 1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.822 -0.634 0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.368 -1.622 0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.427 -1.351 3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.156 -2.891 2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.471 -2.751 4.063 1.00 0.00 H new ATOM 488 N MET A 31 9.148 -0.304 0.808 1.00 0.00 N ATOM 489 CA MET A 31 9.248 0.977 0.126 1.00 0.00 C ATOM 490 C MET A 31 10.520 0.989 -0.698 1.00 0.00 C ATOM 491 O MET A 31 10.552 1.523 -1.807 1.00 0.00 O ATOM 492 CB MET A 31 9.278 2.124 1.138 1.00 0.00 C ATOM 493 CG MET A 31 9.528 3.497 0.541 1.00 0.00 C ATOM 494 SD MET A 31 9.621 4.773 1.809 1.00 0.00 S ATOM 495 CE MET A 31 8.118 4.437 2.724 1.00 0.00 C ATOM 0 H MET A 31 9.234 -0.248 1.823 1.00 0.00 H new ATOM 0 HA MET A 31 8.380 1.112 -0.519 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.328 2.143 1.671 1.00 0.00 H new ATOM 0 HB3 MET A 31 10.053 1.918 1.876 1.00 0.00 H new ATOM 0 HG2 MET A 31 10.458 3.482 -0.028 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.729 3.739 -0.160 1.00 0.00 H new ATOM 0 HE1 MET A 31 7.799 5.340 3.244 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.336 4.120 2.035 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.304 3.646 3.451 1.00 0.00 H new ATOM 505 N ALA A 32 11.574 0.376 -0.152 1.00 0.00 N ATOM 506 CA ALA A 32 12.845 0.306 -0.857 1.00 0.00 C ATOM 507 C ALA A 32 12.731 -0.593 -2.084 1.00 0.00 C ATOM 508 O ALA A 32 13.511 -0.479 -3.030 1.00 0.00 O ATOM 509 CB ALA A 32 13.937 -0.202 0.074 1.00 0.00 C ATOM 0 H ALA A 32 11.568 -0.072 0.764 1.00 0.00 H new ATOM 0 HA ALA A 32 13.110 1.309 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.883 -0.250 -0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.037 0.476 0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.674 -1.197 0.434 1.00 0.00 H new ATOM 515 N ALA A 33 11.764 -1.505 -2.045 1.00 0.00 N ATOM 516 CA ALA A 33 11.544 -2.456 -3.126 1.00 0.00 C ATOM 517 C ALA A 33 10.906 -1.832 -4.363 1.00 0.00 C ATOM 518 O ALA A 33 11.337 -2.104 -5.484 1.00 0.00 O ATOM 519 CB ALA A 33 10.674 -3.587 -2.627 1.00 0.00 C ATOM 0 H ALA A 33 11.114 -1.604 -1.265 1.00 0.00 H new ATOM 0 HA ALA A 33 12.525 -2.821 -3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.507 -4.301 -3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 33 11.170 -4.088 -1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.717 -3.189 -2.291 1.00 0.00 H new ATOM 525 N LEU A 34 9.855 -1.035 -4.166 1.00 0.00 N ATOM 526 CA LEU A 34 9.138 -0.423 -5.290 1.00 0.00 C ATOM 527 C LEU A 34 10.077 -0.028 -6.437 1.00 0.00 C ATOM 528 O LEU A 34 11.230 0.343 -6.219 1.00 0.00 O ATOM 529 CB LEU A 34 8.286 0.765 -4.831 1.00 0.00 C ATOM 530 CG LEU A 34 7.043 0.372 -4.020 1.00 0.00 C ATOM 531 CD1 LEU A 34 7.367 0.284 -2.539 1.00 0.00 C ATOM 532 CD2 LEU A 34 5.889 1.333 -4.271 1.00 0.00 C ATOM 0 H LEU A 34 9.482 -0.798 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 34 8.464 -1.184 -5.683 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.904 1.430 -4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.970 1.331 -5.707 1.00 0.00 H new ATOM 0 HG LEU A 34 6.727 -0.616 -4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.470 0.004 -1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.141 -0.467 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.723 1.252 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.025 1.026 -3.682 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.186 2.341 -3.982 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.629 1.321 -5.329 1.00 0.00 H new ATOM 544 N PRO A 35 9.584 -0.160 -7.685 1.00 0.00 N ATOM 545 CA PRO A 35 10.350 0.118 -8.911 1.00 0.00 C ATOM 546 C PRO A 35 11.111 1.445 -8.915 1.00 0.00 C ATOM 547 O PRO A 35 12.297 1.476 -9.246 1.00 0.00 O ATOM 548 CB PRO A 35 9.275 0.126 -10.016 1.00 0.00 C ATOM 549 CG PRO A 35 7.959 0.035 -9.311 1.00 0.00 C ATOM 550 CD PRO A 35 8.238 -0.643 -8.007 1.00 0.00 C ATOM 0 HA PRO A 35 11.135 -0.628 -9.035 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.336 1.036 -10.613 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.411 -0.713 -10.699 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.531 1.025 -9.153 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.239 -0.533 -9.900 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.513 -0.366 -7.242 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.207 -1.729 -8.098 1.00 0.00 H new ATOM 605 N THR A 40 6.901 4.076 -5.439 1.00 0.00 N ATOM 606 CA THR A 40 6.207 4.678 -6.570 1.00 0.00 C ATOM 607 C THR A 40 4.734 4.905 -6.252 1.00 0.00 C ATOM 608 O THR A 40 4.058 4.018 -5.732 1.00 0.00 O ATOM 609 CB THR A 40 6.320 3.788 -7.821 1.00 0.00 C ATOM 610 OG1 THR A 40 5.517 4.323 -8.881 1.00 0.00 O ATOM 611 CG2 THR A 40 5.885 2.363 -7.509 1.00 0.00 C ATOM 0 HA THR A 40 6.683 5.639 -6.766 1.00 0.00 H new ATOM 0 HB THR A 40 7.363 3.771 -8.137 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.597 3.751 -9.673 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.973 1.751 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.522 1.952 -6.726 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.849 2.365 -7.171 1.00 0.00 H new ATOM 619 N THR A 41 4.241 6.100 -6.564 1.00 0.00 N ATOM 620 CA THR A 41 2.849 6.438 -6.304 1.00 0.00 C ATOM 621 C THR A 41 1.928 5.863 -7.374 1.00 0.00 C ATOM 622 O THR A 41 2.126 6.089 -8.566 1.00 0.00 O ATOM 623 CB THR A 41 2.641 7.963 -6.243 1.00 0.00 C ATOM 624 OG1 THR A 41 3.621 8.558 -5.386 1.00 0.00 O ATOM 625 CG2 THR A 41 1.250 8.294 -5.726 1.00 0.00 C ATOM 0 H THR A 41 4.785 6.847 -6.996 1.00 0.00 H new ATOM 0 HA THR A 41 2.600 6.000 -5.337 1.00 0.00 H new ATOM 0 HB THR A 41 2.748 8.363 -7.251 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.815 9.468 -5.693 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.123 9.376 -5.690 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.502 7.863 -6.392 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.126 7.881 -4.725 1.00 0.00 H new ATOM 633 N CYS A 42 0.910 5.127 -6.936 1.00 0.00 N ATOM 634 CA CYS A 42 -0.053 4.531 -7.855 1.00 0.00 C ATOM 635 C CYS A 42 -1.338 5.353 -7.877 1.00 0.00 C ATOM 636 O CYS A 42 -2.440 4.805 -7.856 1.00 0.00 O ATOM 637 CB CYS A 42 -0.359 3.089 -7.443 1.00 0.00 C ATOM 638 SG CYS A 42 1.098 2.022 -7.366 1.00 0.00 S ATOM 0 H CYS A 42 0.731 4.930 -5.951 1.00 0.00 H new ATOM 0 HA CYS A 42 0.379 4.525 -8.856 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.844 3.096 -6.467 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.072 2.663 -8.150 1.00 0.00 H new ATOM 0 HG CYS A 42 0.765 0.869 -6.867 1.00 0.00 H new ATOM 644 N LYS A 43 -1.186 6.673 -7.905 1.00 0.00 N ATOM 645 CA LYS A 43 -2.330 7.576 -7.910 1.00 0.00 C ATOM 646 C LYS A 43 -3.002 7.625 -9.279 1.00 0.00 C ATOM 647 O LYS A 43 -2.352 7.454 -10.311 1.00 0.00 O ATOM 648 CB LYS A 43 -1.908 8.980 -7.473 1.00 0.00 C ATOM 649 CG LYS A 43 -0.862 9.624 -8.365 1.00 0.00 C ATOM 650 CD LYS A 43 -0.489 11.009 -7.854 1.00 0.00 C ATOM 651 CE LYS A 43 0.595 11.645 -8.709 1.00 0.00 C ATOM 652 NZ LYS A 43 0.166 11.800 -10.126 1.00 0.00 N ATOM 0 H LYS A 43 -0.280 7.141 -7.925 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.058 7.189 -7.197 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.790 9.620 -7.447 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.520 8.930 -6.456 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.027 8.994 -8.402 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.243 9.698 -9.384 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.373 11.647 -7.851 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.145 10.937 -6.822 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.854 12.621 -8.299 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.496 11.033 -8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.840 12.413 -10.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.139 10.867 -10.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.781 12.228 -10.157 1.00 0.00 H new ATOM 712 N GLU A 48 -3.994 9.631 -4.432 1.00 0.00 N ATOM 713 CA GLU A 48 -2.686 9.006 -4.271 1.00 0.00 C ATOM 714 C GLU A 48 -2.617 8.123 -3.033 1.00 0.00 C ATOM 715 O GLU A 48 -2.995 8.527 -1.933 1.00 0.00 O ATOM 716 CB GLU A 48 -1.574 10.063 -4.239 1.00 0.00 C ATOM 717 CG GLU A 48 -1.931 11.319 -3.465 1.00 0.00 C ATOM 718 CD GLU A 48 -2.145 11.063 -1.987 1.00 0.00 C ATOM 719 OE1 GLU A 48 -1.199 10.590 -1.323 1.00 0.00 O ATOM 720 OE2 GLU A 48 -3.259 11.335 -1.492 1.00 0.00 O ATOM 0 HA GLU A 48 -2.534 8.363 -5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.680 9.621 -3.799 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.322 10.340 -5.263 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.136 12.054 -3.589 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.837 11.754 -3.888 1.00 0.00 H new ATOM 727 N LEU A 49 -2.118 6.908 -3.236 1.00 0.00 N ATOM 728 CA LEU A 49 -1.969 5.930 -2.167 1.00 0.00 C ATOM 729 C LEU A 49 -0.701 5.118 -2.387 1.00 0.00 C ATOM 730 O LEU A 49 -0.443 4.650 -3.494 1.00 0.00 O ATOM 731 CB LEU A 49 -3.174 4.984 -2.113 1.00 0.00 C ATOM 732 CG LEU A 49 -4.489 5.601 -1.630 1.00 0.00 C ATOM 733 CD1 LEU A 49 -4.298 6.266 -0.276 1.00 0.00 C ATOM 734 CD2 LEU A 49 -5.037 6.586 -2.654 1.00 0.00 C ATOM 0 H LEU A 49 -1.805 6.574 -4.148 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.907 6.468 -1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.333 4.573 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.926 4.148 -1.459 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.222 4.802 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -5.242 6.700 0.053 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.967 5.524 0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.547 7.052 -0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.972 7.010 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.313 7.385 -2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.219 6.068 -3.596 1.00 0.00 H new ATOM 746 N LYS A 50 0.089 4.950 -1.335 1.00 0.00 N ATOM 747 CA LYS A 50 1.324 4.188 -1.444 1.00 0.00 C ATOM 748 C LYS A 50 1.935 3.914 -0.071 1.00 0.00 C ATOM 749 O LYS A 50 1.303 4.140 0.958 1.00 0.00 O ATOM 750 CB LYS A 50 2.317 4.925 -2.347 1.00 0.00 C ATOM 751 CG LYS A 50 2.668 6.324 -1.868 1.00 0.00 C ATOM 752 CD LYS A 50 3.585 7.032 -2.854 1.00 0.00 C ATOM 753 CE LYS A 50 3.965 8.420 -2.367 1.00 0.00 C ATOM 754 NZ LYS A 50 4.934 9.088 -3.280 1.00 0.00 N ATOM 0 H LYS A 50 -0.101 5.327 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 50 1.090 3.223 -1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.232 4.337 -2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.899 4.990 -3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.755 6.905 -1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.153 6.266 -0.894 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.487 6.439 -3.003 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.090 7.108 -3.822 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.067 9.032 -2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.398 8.348 -1.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.973 10.104 -3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.877 8.670 -3.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.629 8.957 -4.266 1.00 0.00 H new ATOM 768 N ALA A 51 3.155 3.398 -0.067 1.00 0.00 N ATOM 769 CA ALA A 51 3.840 3.056 1.174 1.00 0.00 C ATOM 770 C ALA A 51 4.087 4.263 2.077 1.00 0.00 C ATOM 771 O ALA A 51 3.761 4.234 3.261 1.00 0.00 O ATOM 772 CB ALA A 51 5.158 2.364 0.864 1.00 0.00 C ATOM 0 H ALA A 51 3.694 3.206 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 51 3.180 2.383 1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.664 2.111 1.796 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.966 1.453 0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.790 3.031 0.277 1.00 0.00 H new ATOM 778 N SER A 52 4.691 5.311 1.537 1.00 0.00 N ATOM 779 CA SER A 52 4.999 6.490 2.339 1.00 0.00 C ATOM 780 C SER A 52 3.749 7.306 2.679 1.00 0.00 C ATOM 781 O SER A 52 3.523 7.642 3.842 1.00 0.00 O ATOM 782 CB SER A 52 6.021 7.369 1.622 1.00 0.00 C ATOM 783 OG SER A 52 5.467 7.957 0.460 1.00 0.00 O ATOM 0 H SER A 52 4.975 5.372 0.559 1.00 0.00 H new ATOM 0 HA SER A 52 5.421 6.136 3.279 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.369 8.151 2.297 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.891 6.771 1.350 1.00 0.00 H new ATOM 0 HG SER A 52 6.143 8.516 0.022 1.00 0.00 H new ATOM 789 N ASP A 53 2.947 7.640 1.670 1.00 0.00 N ATOM 790 CA ASP A 53 1.740 8.434 1.891 1.00 0.00 C ATOM 791 C ASP A 53 0.668 7.661 2.656 1.00 0.00 C ATOM 792 O ASP A 53 0.111 8.165 3.630 1.00 0.00 O ATOM 793 CB ASP A 53 1.176 8.929 0.559 1.00 0.00 C ATOM 794 CG ASP A 53 2.020 10.033 -0.047 1.00 0.00 C ATOM 795 OD1 ASP A 53 3.240 9.826 -0.212 1.00 0.00 O ATOM 796 OD2 ASP A 53 1.461 11.106 -0.356 1.00 0.00 O ATOM 0 H ASP A 53 3.109 7.376 0.698 1.00 0.00 H new ATOM 0 HA ASP A 53 2.028 9.288 2.504 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.116 8.095 -0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 53 0.160 9.293 0.710 1.00 0.00 H new ATOM 801 N ALA A 54 0.365 6.448 2.206 1.00 0.00 N ATOM 802 CA ALA A 54 -0.658 5.632 2.854 1.00 0.00 C ATOM 803 C ALA A 54 -0.072 4.735 3.945 1.00 0.00 C ATOM 804 O ALA A 54 -0.623 4.640 5.041 1.00 0.00 O ATOM 805 CB ALA A 54 -1.399 4.798 1.822 1.00 0.00 C ATOM 0 H ALA A 54 0.810 6.009 1.400 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.361 6.311 3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.159 4.195 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -1.876 5.457 1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -0.694 4.144 1.309 1.00 0.00 H new ATOM 811 N GLY A 55 1.041 4.074 3.638 1.00 0.00 N ATOM 812 CA GLY A 55 1.673 3.188 4.605 1.00 0.00 C ATOM 813 C GLY A 55 1.967 3.869 5.929 1.00 0.00 C ATOM 814 O GLY A 55 2.118 3.203 6.952 1.00 0.00 O ATOM 0 H GLY A 55 1.517 4.135 2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.025 2.329 4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.603 2.805 4.185 1.00 0.00 H new ATOM 818 N GLN A 56 2.048 5.199 5.914 1.00 0.00 N ATOM 819 CA GLN A 56 2.322 5.971 7.126 1.00 0.00 C ATOM 820 C GLN A 56 1.499 5.455 8.303 1.00 0.00 C ATOM 821 O GLN A 56 1.926 5.527 9.456 1.00 0.00 O ATOM 822 CB GLN A 56 2.001 7.447 6.894 1.00 0.00 C ATOM 823 CG GLN A 56 0.575 7.691 6.434 1.00 0.00 C ATOM 824 CD GLN A 56 0.289 9.158 6.174 1.00 0.00 C ATOM 825 OE1 GLN A 56 0.929 9.786 5.330 1.00 0.00 O ATOM 826 NE2 GLN A 56 -0.677 9.710 6.899 1.00 0.00 N ATOM 0 H GLN A 56 1.928 5.765 5.074 1.00 0.00 H new ATOM 0 HA GLN A 56 3.380 5.858 7.362 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.176 7.998 7.818 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.688 7.847 6.149 1.00 0.00 H new ATOM 0 HG2 GLN A 56 0.388 7.121 5.524 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -0.116 7.318 7.190 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -1.181 9.151 7.587 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -0.915 10.693 6.768 1.00 0.00 H new ATOM 835 N VAL A 57 0.313 4.945 7.996 1.00 0.00 N ATOM 836 CA VAL A 57 -0.594 4.421 9.009 1.00 0.00 C ATOM 837 C VAL A 57 -0.188 3.028 9.500 1.00 0.00 C ATOM 838 O VAL A 57 -1.038 2.249 9.931 1.00 0.00 O ATOM 839 CB VAL A 57 -2.035 4.369 8.467 1.00 0.00 C ATOM 840 CG1 VAL A 57 -2.510 5.770 8.113 1.00 0.00 C ATOM 841 CG2 VAL A 57 -2.118 3.448 7.259 1.00 0.00 C ATOM 0 H VAL A 57 -0.046 4.883 7.043 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.538 5.103 9.858 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.688 3.968 9.242 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.530 5.723 7.731 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.485 6.398 9.003 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.856 6.194 7.351 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.143 3.424 6.890 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.458 3.817 6.474 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -1.812 2.442 7.547 1.00 0.00 H new ATOM 851 N LEU A 58 1.106 2.715 9.444 1.00 0.00 N ATOM 852 CA LEU A 58 1.593 1.415 9.896 1.00 0.00 C ATOM 853 C LEU A 58 2.761 1.585 10.865 1.00 0.00 C ATOM 854 O LEU A 58 3.811 2.115 10.503 1.00 0.00 O ATOM 855 CB LEU A 58 2.019 0.562 8.695 1.00 0.00 C ATOM 856 CG LEU A 58 0.996 0.504 7.556 1.00 0.00 C ATOM 857 CD1 LEU A 58 1.533 -0.310 6.388 1.00 0.00 C ATOM 858 CD2 LEU A 58 -0.325 -0.069 8.051 1.00 0.00 C ATOM 0 H LEU A 58 1.831 3.340 9.092 1.00 0.00 H new ATOM 0 HA LEU A 58 0.783 0.906 10.419 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.957 0.954 8.303 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.217 -0.453 9.039 1.00 0.00 H new ATOM 0 HG LEU A 58 0.818 1.521 7.206 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.790 -0.337 5.591 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.448 0.149 6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.746 -1.326 6.720 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.039 -0.102 7.228 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.164 -1.077 8.432 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.719 0.562 8.848 1.00 0.00 H new ATOM 870 N THR A 59 2.563 1.133 12.100 1.00 0.00 N ATOM 871 CA THR A 59 3.587 1.231 13.137 1.00 0.00 C ATOM 872 C THR A 59 4.737 0.260 12.885 1.00 0.00 C ATOM 873 O THR A 59 4.581 -0.735 12.178 1.00 0.00 O ATOM 874 CB THR A 59 2.998 0.957 14.533 1.00 0.00 C ATOM 875 OG1 THR A 59 2.435 -0.360 14.578 1.00 0.00 O ATOM 876 CG2 THR A 59 1.930 1.981 14.880 1.00 0.00 C ATOM 0 H THR A 59 1.697 0.692 12.409 1.00 0.00 H new ATOM 0 HA THR A 59 3.969 2.251 13.100 1.00 0.00 H new ATOM 0 HB THR A 59 3.803 1.033 15.264 1.00 0.00 H new ATOM 0 HG1 THR A 59 2.331 -0.703 13.666 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.529 1.767 15.871 1.00 0.00 H new ATOM 0 HG22 THR A 59 2.367 2.979 14.874 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.127 1.932 14.145 1.00 0.00 H new ATOM 884 N ALA A 60 5.894 0.560 13.474 1.00 0.00 N ATOM 885 CA ALA A 60 7.077 -0.282 13.321 1.00 0.00 C ATOM 886 C ALA A 60 6.761 -1.745 13.621 1.00 0.00 C ATOM 887 O ALA A 60 7.247 -2.647 12.941 1.00 0.00 O ATOM 888 CB ALA A 60 8.195 0.213 14.227 1.00 0.00 C ATOM 0 H ALA A 60 6.036 1.381 14.062 1.00 0.00 H new ATOM 0 HA ALA A 60 7.404 -0.217 12.283 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.072 -0.423 14.104 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.451 1.239 13.962 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.864 0.178 15.265 1.00 0.00 H new ATOM 894 N ASP A 61 5.937 -1.976 14.638 1.00 0.00 N ATOM 895 CA ASP A 61 5.552 -3.332 15.017 1.00 0.00 C ATOM 896 C ASP A 61 5.052 -4.112 13.802 1.00 0.00 C ATOM 897 O ASP A 61 5.145 -5.338 13.753 1.00 0.00 O ATOM 898 CB ASP A 61 4.470 -3.295 16.098 1.00 0.00 C ATOM 899 CG ASP A 61 4.044 -4.681 16.542 1.00 0.00 C ATOM 900 OD1 ASP A 61 3.557 -5.453 15.691 1.00 0.00 O ATOM 901 OD2 ASP A 61 4.197 -4.993 17.742 1.00 0.00 O ATOM 0 H ASP A 61 5.523 -1.243 15.214 1.00 0.00 H new ATOM 0 HA ASP A 61 6.432 -3.837 15.415 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.841 -2.739 16.959 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.602 -2.755 15.720 1.00 0.00 H new ATOM 906 N ASP A 62 4.519 -3.383 12.824 1.00 0.00 N ATOM 907 CA ASP A 62 3.995 -3.986 11.602 1.00 0.00 C ATOM 908 C ASP A 62 5.100 -4.537 10.703 1.00 0.00 C ATOM 909 O ASP A 62 4.817 -5.002 9.598 1.00 0.00 O ATOM 910 CB ASP A 62 3.177 -2.959 10.820 1.00 0.00 C ATOM 911 CG ASP A 62 1.965 -2.478 11.592 1.00 0.00 C ATOM 912 OD1 ASP A 62 1.114 -3.318 11.947 1.00 0.00 O ATOM 913 OD2 ASP A 62 1.867 -1.258 11.843 1.00 0.00 O ATOM 0 H ASP A 62 4.439 -2.367 12.856 1.00 0.00 H new ATOM 0 HA ASP A 62 3.364 -4.821 11.906 1.00 0.00 H new ATOM 0 HB2 ASP A 62 3.809 -2.106 10.573 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.853 -3.399 9.877 1.00 0.00 H new ATOM 918 N PHE A 63 6.357 -4.477 11.154 1.00 0.00 N ATOM 919 CA PHE A 63 7.472 -4.968 10.347 1.00 0.00 C ATOM 920 C PHE A 63 7.125 -6.289 9.663 1.00 0.00 C ATOM 921 O PHE A 63 6.949 -6.324 8.450 1.00 0.00 O ATOM 922 CB PHE A 63 8.738 -5.124 11.193 1.00 0.00 C ATOM 923 CG PHE A 63 9.793 -4.096 10.900 1.00 0.00 C ATOM 924 CD1 PHE A 63 9.496 -2.745 10.985 1.00 0.00 C ATOM 925 CD2 PHE A 63 11.075 -4.475 10.537 1.00 0.00 C ATOM 926 CE1 PHE A 63 10.458 -1.793 10.714 1.00 0.00 C ATOM 927 CE2 PHE A 63 12.041 -3.526 10.265 1.00 0.00 C ATOM 928 CZ PHE A 63 11.756 -2.204 10.362 1.00 0.00 C ATOM 0 H PHE A 63 6.623 -4.098 12.063 1.00 0.00 H new ATOM 0 HA PHE A 63 7.664 -4.225 9.573 1.00 0.00 H new ATOM 0 HB2 PHE A 63 8.469 -5.064 12.248 1.00 0.00 H new ATOM 0 HB3 PHE A 63 9.155 -6.117 11.026 1.00 0.00 H new ATOM 0 HD1 PHE A 63 8.501 -2.434 11.266 1.00 0.00 H new ATOM 0 HD2 PHE A 63 11.322 -5.524 10.466 1.00 0.00 H new ATOM 0 HE1 PHE A 63 10.216 -0.742 10.772 1.00 0.00 H new ATOM 0 HE2 PHE A 63 13.032 -3.840 9.972 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.523 -1.469 10.170 1.00 0.00 H new ATOM 938 N PRO A 64 6.990 -7.390 10.424 1.00 0.00 N ATOM 939 CA PRO A 64 6.638 -8.696 9.856 1.00 0.00 C ATOM 940 C PRO A 64 5.210 -8.707 9.326 1.00 0.00 C ATOM 941 O PRO A 64 4.299 -9.235 9.964 1.00 0.00 O ATOM 942 CB PRO A 64 6.789 -9.655 11.036 1.00 0.00 C ATOM 943 CG PRO A 64 6.593 -8.804 12.242 1.00 0.00 C ATOM 944 CD PRO A 64 7.145 -7.450 11.890 1.00 0.00 C ATOM 0 HA PRO A 64 7.265 -8.964 9.006 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.051 -10.456 10.992 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.772 -10.127 11.040 1.00 0.00 H new ATOM 0 HG2 PRO A 64 5.537 -8.738 12.505 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.111 -9.224 13.104 1.00 0.00 H new ATOM 0 HD2 PRO A 64 6.595 -6.650 12.386 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.189 -7.351 12.188 1.00 0.00 H new ATOM 952 N PHE A 65 5.027 -8.096 8.163 1.00 0.00 N ATOM 953 CA PHE A 65 3.718 -8.003 7.540 1.00 0.00 C ATOM 954 C PHE A 65 3.303 -9.311 6.878 1.00 0.00 C ATOM 955 O PHE A 65 4.123 -10.017 6.290 1.00 0.00 O ATOM 956 CB PHE A 65 3.712 -6.882 6.504 1.00 0.00 C ATOM 957 CG PHE A 65 2.802 -5.751 6.865 1.00 0.00 C ATOM 958 CD1 PHE A 65 1.426 -5.904 6.875 1.00 0.00 C ATOM 959 CD2 PHE A 65 3.339 -4.532 7.204 1.00 0.00 C ATOM 960 CE1 PHE A 65 0.606 -4.844 7.219 1.00 0.00 C ATOM 961 CE2 PHE A 65 2.534 -3.470 7.550 1.00 0.00 C ATOM 962 CZ PHE A 65 1.071 -3.684 7.511 1.00 0.00 C ATOM 0 H PHE A 65 5.777 -7.655 7.630 1.00 0.00 H new ATOM 0 HA PHE A 65 2.998 -7.786 8.329 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.726 -6.500 6.385 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.410 -7.289 5.539 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.990 -6.857 6.613 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.411 -4.405 7.199 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.463 -4.998 7.243 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.954 -2.518 7.839 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.397 -2.868 7.727 1.00 0.00 H new ATOM 972 N LYS A 66 2.014 -9.618 6.979 1.00 0.00 N ATOM 973 CA LYS A 66 1.455 -10.829 6.394 1.00 0.00 C ATOM 974 C LYS A 66 1.441 -10.751 4.865 1.00 0.00 C ATOM 975 O LYS A 66 0.383 -10.747 4.221 1.00 0.00 O ATOM 976 CB LYS A 66 0.049 -11.075 6.938 1.00 0.00 C ATOM 977 CG LYS A 66 -0.607 -12.334 6.396 1.00 0.00 C ATOM 978 CD LYS A 66 -1.995 -12.535 6.984 1.00 0.00 C ATOM 979 CE LYS A 66 -2.651 -13.797 6.444 1.00 0.00 C ATOM 980 NZ LYS A 66 -4.011 -14.003 7.016 1.00 0.00 N ATOM 0 H LYS A 66 1.332 -9.037 7.466 1.00 0.00 H new ATOM 0 HA LYS A 66 2.091 -11.669 6.674 1.00 0.00 H new ATOM 0 HB2 LYS A 66 0.096 -11.140 8.025 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.579 -10.217 6.697 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.676 -12.271 5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 66 0.016 -13.198 6.626 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.926 -12.596 8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -2.618 -11.672 6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.719 -13.735 5.358 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.025 -14.659 6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -4.425 -14.873 6.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -3.943 -14.088 8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -4.616 -13.192 6.774 1.00 0.00 H new ATOM 994 N SER A 67 2.630 -10.702 4.288 1.00 0.00 N ATOM 995 CA SER A 67 2.780 -10.648 2.843 1.00 0.00 C ATOM 996 C SER A 67 2.198 -9.374 2.237 1.00 0.00 C ATOM 997 O SER A 67 1.383 -8.685 2.852 1.00 0.00 O ATOM 998 CB SER A 67 2.131 -11.871 2.202 1.00 0.00 C ATOM 999 OG SER A 67 2.748 -13.067 2.642 1.00 0.00 O ATOM 0 H SER A 67 3.511 -10.699 4.802 1.00 0.00 H new ATOM 0 HA SER A 67 3.850 -10.643 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 67 1.070 -11.894 2.449 1.00 0.00 H new ATOM 0 HB3 SER A 67 2.205 -11.798 1.117 1.00 0.00 H new ATOM 0 HG SER A 67 2.312 -13.835 2.218 1.00 0.00 H new ATOM 1005 N ALA A 68 2.634 -9.078 1.015 1.00 0.00 N ATOM 1006 CA ALA A 68 2.182 -7.897 0.285 1.00 0.00 C ATOM 1007 C ALA A 68 0.663 -7.831 0.203 1.00 0.00 C ATOM 1008 O ALA A 68 0.088 -6.748 0.104 1.00 0.00 O ATOM 1009 CB ALA A 68 2.789 -7.885 -1.110 1.00 0.00 C ATOM 0 H ALA A 68 3.308 -9.648 0.505 1.00 0.00 H new ATOM 0 HA ALA A 68 2.518 -7.016 0.832 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.447 -7.001 -1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 68 3.876 -7.865 -1.034 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.479 -8.780 -1.649 1.00 0.00 H new ATOM 1015 N GLU A 69 0.014 -8.986 0.253 1.00 0.00 N ATOM 1016 CA GLU A 69 -1.439 -9.036 0.195 1.00 0.00 C ATOM 1017 C GLU A 69 -2.023 -8.367 1.427 1.00 0.00 C ATOM 1018 O GLU A 69 -3.017 -7.644 1.349 1.00 0.00 O ATOM 1019 CB GLU A 69 -1.927 -10.481 0.088 1.00 0.00 C ATOM 1020 CG GLU A 69 -1.444 -11.365 1.214 1.00 0.00 C ATOM 1021 CD GLU A 69 -1.861 -12.815 1.046 1.00 0.00 C ATOM 1022 OE1 GLU A 69 -2.532 -13.125 0.040 1.00 0.00 O ATOM 1023 OE2 GLU A 69 -1.518 -13.638 1.921 1.00 0.00 O ATOM 0 H GLU A 69 0.468 -9.896 0.333 1.00 0.00 H new ATOM 0 HA GLU A 69 -1.774 -8.501 -0.694 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -3.017 -10.488 0.073 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.593 -10.900 -0.861 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -0.357 -11.309 1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -1.834 -10.987 2.159 1.00 0.00 H new ATOM 1030 N GLU A 70 -1.380 -8.601 2.564 1.00 0.00 N ATOM 1031 CA GLU A 70 -1.804 -8.018 3.817 1.00 0.00 C ATOM 1032 C GLU A 70 -1.629 -6.507 3.793 1.00 0.00 C ATOM 1033 O GLU A 70 -2.498 -5.759 4.239 1.00 0.00 O ATOM 1034 CB GLU A 70 -0.969 -8.638 4.930 1.00 0.00 C ATOM 1035 CG GLU A 70 -0.963 -7.866 6.223 1.00 0.00 C ATOM 1036 CD GLU A 70 -2.299 -7.900 6.940 1.00 0.00 C ATOM 1037 OE1 GLU A 70 -2.768 -9.009 7.270 1.00 0.00 O ATOM 1038 OE2 GLU A 70 -2.878 -6.818 7.167 1.00 0.00 O ATOM 0 H GLU A 70 -0.556 -9.197 2.637 1.00 0.00 H new ATOM 0 HA GLU A 70 -2.862 -8.220 3.985 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -1.341 -9.644 5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 70 0.058 -8.740 4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -0.194 -8.274 6.879 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -0.692 -6.830 6.020 1.00 0.00 H new ATOM 1045 N VAL A 71 -0.493 -6.075 3.274 1.00 0.00 N ATOM 1046 CA VAL A 71 -0.179 -4.655 3.187 1.00 0.00 C ATOM 1047 C VAL A 71 -1.088 -3.942 2.200 1.00 0.00 C ATOM 1048 O VAL A 71 -1.553 -2.836 2.463 1.00 0.00 O ATOM 1049 CB VAL A 71 1.290 -4.450 2.803 1.00 0.00 C ATOM 1050 CG1 VAL A 71 1.629 -2.968 2.708 1.00 0.00 C ATOM 1051 CG2 VAL A 71 2.167 -5.148 3.824 1.00 0.00 C ATOM 0 H VAL A 71 0.232 -6.689 2.904 1.00 0.00 H new ATOM 0 HA VAL A 71 -0.349 -4.220 4.172 1.00 0.00 H new ATOM 0 HB VAL A 71 1.470 -4.883 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 71 2.678 -2.851 2.434 1.00 0.00 H new ATOM 0 HG12 VAL A 71 1.002 -2.499 1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 71 1.451 -2.491 3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 71 3.215 -5.008 3.560 1.00 0.00 H new ATOM 0 HG22 VAL A 71 1.982 -4.726 4.812 1.00 0.00 H new ATOM 0 HG23 VAL A 71 1.935 -6.213 3.836 1.00 0.00 H new ATOM 1061 N ALA A 72 -1.355 -4.579 1.070 1.00 0.00 N ATOM 1062 CA ALA A 72 -2.227 -3.990 0.068 1.00 0.00 C ATOM 1063 C ALA A 72 -3.577 -3.649 0.687 1.00 0.00 C ATOM 1064 O ALA A 72 -4.119 -2.565 0.472 1.00 0.00 O ATOM 1065 CB ALA A 72 -2.399 -4.936 -1.111 1.00 0.00 C ATOM 0 H ALA A 72 -0.983 -5.497 0.826 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.771 -3.071 -0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -3.055 -4.479 -1.852 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.427 -5.136 -1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -2.838 -5.872 -0.766 1.00 0.00 H new ATOM 1071 N ASP A 73 -4.102 -4.585 1.470 1.00 0.00 N ATOM 1072 CA ASP A 73 -5.381 -4.401 2.144 1.00 0.00 C ATOM 1073 C ASP A 73 -5.258 -3.409 3.300 1.00 0.00 C ATOM 1074 O ASP A 73 -6.083 -2.510 3.451 1.00 0.00 O ATOM 1075 CB ASP A 73 -5.893 -5.747 2.664 1.00 0.00 C ATOM 1076 CG ASP A 73 -6.237 -6.708 1.543 1.00 0.00 C ATOM 1077 OD1 ASP A 73 -5.337 -7.028 0.739 1.00 0.00 O ATOM 1078 OD2 ASP A 73 -7.407 -7.139 1.469 1.00 0.00 O ATOM 0 H ASP A 73 -3.658 -5.484 1.654 1.00 0.00 H new ATOM 0 HA ASP A 73 -6.091 -3.996 1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -5.135 -6.198 3.305 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -6.776 -5.583 3.281 1.00 0.00 H new ATOM 1083 N THR A 74 -4.227 -3.585 4.115 1.00 0.00 N ATOM 1084 CA THR A 74 -3.997 -2.718 5.266 1.00 0.00 C ATOM 1085 C THR A 74 -3.894 -1.250 4.856 1.00 0.00 C ATOM 1086 O THR A 74 -4.530 -0.383 5.456 1.00 0.00 O ATOM 1087 CB THR A 74 -2.709 -3.120 6.011 1.00 0.00 C ATOM 1088 OG1 THR A 74 -2.780 -4.496 6.400 1.00 0.00 O ATOM 1089 CG2 THR A 74 -2.497 -2.255 7.244 1.00 0.00 C ATOM 0 H THR A 74 -3.533 -4.324 4.001 1.00 0.00 H new ATOM 0 HA THR A 74 -4.855 -2.840 5.927 1.00 0.00 H new ATOM 0 HB THR A 74 -1.867 -2.971 5.335 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.317 -5.048 5.736 1.00 0.00 H new ATOM 0 HG21 THR A 74 -1.581 -2.561 7.750 1.00 0.00 H new ATOM 0 HG22 THR A 74 -2.415 -1.210 6.946 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.343 -2.374 7.921 1.00 0.00 H new ATOM 1097 N ILE A 75 -3.083 -0.978 3.842 1.00 0.00 N ATOM 1098 CA ILE A 75 -2.886 0.384 3.362 1.00 0.00 C ATOM 1099 C ILE A 75 -4.184 0.986 2.825 1.00 0.00 C ATOM 1100 O ILE A 75 -4.598 2.063 3.251 1.00 0.00 O ATOM 1101 CB ILE A 75 -1.804 0.431 2.261 1.00 0.00 C ATOM 1102 CG1 ILE A 75 -0.465 -0.059 2.814 1.00 0.00 C ATOM 1103 CG2 ILE A 75 -1.658 1.838 1.707 1.00 0.00 C ATOM 1104 CD1 ILE A 75 0.646 -0.067 1.787 1.00 0.00 C ATOM 0 H ILE A 75 -2.550 -1.684 3.335 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.556 0.976 4.215 1.00 0.00 H new ATOM 0 HB ILE A 75 -2.114 -0.227 1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -0.172 0.576 3.650 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.591 -1.067 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -0.890 1.847 0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -2.607 2.161 1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -1.371 2.517 2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 75 1.566 -0.426 2.249 1.00 0.00 H new ATOM 0 HD12 ILE A 75 0.374 -0.725 0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 75 0.800 0.944 1.409 1.00 0.00 H new ATOM 1116 N VAL A 76 -4.819 0.293 1.885 1.00 0.00 N ATOM 1117 CA VAL A 76 -6.061 0.782 1.295 1.00 0.00 C ATOM 1118 C VAL A 76 -7.162 0.961 2.339 1.00 0.00 C ATOM 1119 O VAL A 76 -7.892 1.951 2.312 1.00 0.00 O ATOM 1120 CB VAL A 76 -6.561 -0.141 0.167 1.00 0.00 C ATOM 1121 CG1 VAL A 76 -5.665 -0.013 -1.055 1.00 0.00 C ATOM 1122 CG2 VAL A 76 -6.624 -1.587 0.634 1.00 0.00 C ATOM 0 H VAL A 76 -4.497 -0.602 1.517 1.00 0.00 H new ATOM 0 HA VAL A 76 -5.829 1.759 0.870 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.570 0.169 -0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -6.030 -0.671 -1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -5.676 1.018 -1.408 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -4.646 -0.295 -0.790 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -6.980 -2.217 -0.181 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -5.630 -1.915 0.939 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.307 -1.667 1.479 1.00 0.00 H new ATOM 1132 N ASN A 77 -7.283 0.007 3.258 1.00 0.00 N ATOM 1133 CA ASN A 77 -8.306 0.089 4.298 1.00 0.00 C ATOM 1134 C ASN A 77 -8.094 1.307 5.197 1.00 0.00 C ATOM 1135 O ASN A 77 -9.021 2.080 5.436 1.00 0.00 O ATOM 1136 CB ASN A 77 -8.321 -1.184 5.149 1.00 0.00 C ATOM 1137 CG ASN A 77 -8.883 -2.378 4.400 1.00 0.00 C ATOM 1138 OD1 ASN A 77 -9.977 -2.313 3.838 1.00 0.00 O ATOM 1139 ND2 ASN A 77 -8.149 -3.484 4.406 1.00 0.00 N ATOM 0 H ASN A 77 -6.693 -0.824 3.305 1.00 0.00 H new ATOM 0 HA ASN A 77 -9.268 0.194 3.797 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -7.306 -1.410 5.477 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -8.915 -1.010 6.046 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -8.486 -4.322 3.933 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -7.248 -3.495 4.884 1.00 0.00 H new ATOM 1146 N LYS A 78 -6.874 1.465 5.701 1.00 0.00 N ATOM 1147 CA LYS A 78 -6.547 2.581 6.582 1.00 0.00 C ATOM 1148 C LYS A 78 -6.483 3.903 5.822 1.00 0.00 C ATOM 1149 O LYS A 78 -6.969 4.928 6.301 1.00 0.00 O ATOM 1150 CB LYS A 78 -5.214 2.322 7.282 1.00 0.00 C ATOM 1151 CG LYS A 78 -5.230 1.096 8.182 1.00 0.00 C ATOM 1152 CD LYS A 78 -3.890 0.888 8.866 1.00 0.00 C ATOM 1153 CE LYS A 78 -3.932 -0.292 9.824 1.00 0.00 C ATOM 1154 NZ LYS A 78 -4.936 -0.095 10.904 1.00 0.00 N ATOM 0 H LYS A 78 -6.095 0.834 5.514 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.342 2.660 7.323 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -4.435 2.200 6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -4.949 3.196 7.877 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -6.010 1.207 8.935 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -5.479 0.214 7.592 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -3.118 0.721 8.114 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.614 1.791 9.411 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -4.168 -1.201 9.270 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -2.946 -0.435 10.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -4.754 -0.769 11.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -4.866 0.876 11.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -5.891 -0.254 10.523 1.00 0.00 H new ATOM 1168 N ALA A 79 -5.864 3.880 4.648 1.00 0.00 N ATOM 1169 CA ALA A 79 -5.718 5.087 3.839 1.00 0.00 C ATOM 1170 C ALA A 79 -7.058 5.585 3.305 1.00 0.00 C ATOM 1171 O ALA A 79 -7.242 6.786 3.104 1.00 0.00 O ATOM 1172 CB ALA A 79 -4.758 4.833 2.687 1.00 0.00 C ATOM 0 H ALA A 79 -5.455 3.042 4.234 1.00 0.00 H new ATOM 0 HA ALA A 79 -5.313 5.866 4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.657 5.740 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.783 4.548 3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.145 4.029 2.061 1.00 0.00 H new ATOM 1178 N GLY A 80 -7.993 4.669 3.076 1.00 0.00 N ATOM 1179 CA GLY A 80 -9.294 5.063 2.568 1.00 0.00 C ATOM 1180 C GLY A 80 -9.986 3.957 1.804 1.00 0.00 C ATOM 1181 O GLY A 80 -11.111 3.571 2.124 1.00 0.00 O ATOM 0 H GLY A 80 -7.875 3.668 3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -9.925 5.373 3.401 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -9.177 5.930 1.917 1.00 0.00 H new ATOM 1185 N LEU A 81 -9.308 3.460 0.782 1.00 0.00 N ATOM 1186 CA LEU A 81 -9.843 2.402 -0.060 1.00 0.00 C ATOM 1187 C LEU A 81 -9.948 1.089 0.709 1.00 0.00 C ATOM 1188 O LEU A 81 -10.215 1.139 1.929 1.00 0.00 O ATOM 1189 CB LEU A 81 -8.943 2.234 -1.282 1.00 0.00 C ATOM 1190 CG LEU A 81 -8.642 3.534 -2.028 1.00 0.00 C ATOM 1191 CD1 LEU A 81 -7.495 3.334 -3.004 1.00 0.00 C ATOM 1192 CD2 LEU A 81 -9.881 4.024 -2.762 1.00 0.00 C ATOM 1193 OXT LEU A 81 -9.766 0.024 0.087 1.00 0.00 O ATOM 0 H LEU A 81 -8.376 3.776 0.514 1.00 0.00 H new ATOM 0 HA LEU A 81 -10.848 2.677 -0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.002 1.784 -0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.415 1.534 -1.972 1.00 0.00 H new ATOM 0 HG LEU A 81 -8.349 4.289 -1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.294 4.269 -3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.603 3.024 -2.459 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.763 2.565 -3.728 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.650 4.950 -3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -10.201 3.269 -3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.681 4.204 -2.044 1.00 0.00 H new