USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 GLN : amide:sc= -0.0485 K(o=-0.048,f=-1.4) USER MOD Set 1.2: A 45 GLN : amide:sc= 0 X(o=-0.048,f=-0.048) USER MOD Set 2.1: A 11 MET CE :methyl -115:sc= -19.5! (180deg=-19.9!) USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= -2.99! USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.0777) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0339 K(o=-0.034,f=-2.7!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= -8.14! (180deg=-8.14!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.680 -6.123 -7.231 1.00 0.00 N ATOM 45 CA GLU A 5 2.457 -5.489 -8.290 1.00 0.00 C ATOM 46 C GLU A 5 1.706 -4.294 -8.870 1.00 0.00 C ATOM 47 O GLU A 5 2.287 -3.233 -9.099 1.00 0.00 O ATOM 48 CB GLU A 5 2.767 -6.498 -9.398 1.00 0.00 C ATOM 49 CG GLU A 5 3.183 -7.866 -8.879 1.00 0.00 C ATOM 50 CD GLU A 5 3.811 -8.731 -9.955 1.00 0.00 C ATOM 51 OE1 GLU A 5 3.434 -9.917 -10.058 1.00 0.00 O ATOM 52 OE2 GLU A 5 4.680 -8.222 -10.694 1.00 0.00 O ATOM 0 HA GLU A 5 3.394 -5.135 -7.859 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.887 -6.611 -10.031 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.563 -6.100 -10.027 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.891 -7.740 -8.060 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.311 -8.376 -8.471 1.00 0.00 H new ATOM 59 N ASP A 6 0.408 -4.472 -9.095 1.00 0.00 N ATOM 60 CA ASP A 6 -0.425 -3.406 -9.639 1.00 0.00 C ATOM 61 C ASP A 6 -0.617 -2.302 -8.607 1.00 0.00 C ATOM 62 O ASP A 6 -0.611 -1.117 -8.940 1.00 0.00 O ATOM 63 CB ASP A 6 -1.783 -3.960 -10.074 1.00 0.00 C ATOM 64 CG ASP A 6 -1.670 -4.917 -11.244 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.730 -4.450 -12.401 1.00 0.00 O ATOM 66 OD2 ASP A 6 -1.521 -6.134 -11.004 1.00 0.00 O ATOM 0 H ASP A 6 -0.089 -5.343 -8.909 1.00 0.00 H new ATOM 0 HA ASP A 6 0.078 -2.987 -10.510 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.249 -4.473 -9.233 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.439 -3.133 -10.347 1.00 0.00 H new ATOM 71 N ILE A 7 -0.780 -2.703 -7.351 1.00 0.00 N ATOM 72 CA ILE A 7 -0.965 -1.751 -6.264 1.00 0.00 C ATOM 73 C ILE A 7 0.286 -0.903 -6.075 1.00 0.00 C ATOM 74 O ILE A 7 0.207 0.312 -5.895 1.00 0.00 O ATOM 75 CB ILE A 7 -1.298 -2.468 -4.939 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.478 -3.424 -5.130 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.599 -1.455 -3.843 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.545 -4.517 -4.086 1.00 0.00 C ATOM 0 H ILE A 7 -0.788 -3.681 -7.061 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.803 -1.109 -6.535 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.429 -3.051 -4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.406 -2.852 -5.106 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.410 -3.880 -6.118 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.832 -1.980 -2.916 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.730 -0.816 -3.690 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.452 -0.843 -4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.405 -5.157 -4.283 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.633 -5.113 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.645 -4.070 -3.097 1.00 0.00 H new ATOM 90 N LYS A 8 1.443 -1.555 -6.127 1.00 0.00 N ATOM 91 CA LYS A 8 2.715 -0.864 -5.971 1.00 0.00 C ATOM 92 C LYS A 8 2.963 0.064 -7.153 1.00 0.00 C ATOM 93 O LYS A 8 3.423 1.193 -6.984 1.00 0.00 O ATOM 94 CB LYS A 8 3.858 -1.875 -5.853 1.00 0.00 C ATOM 95 CG LYS A 8 4.102 -2.357 -4.432 1.00 0.00 C ATOM 96 CD LYS A 8 5.388 -3.161 -4.331 1.00 0.00 C ATOM 97 CE LYS A 8 5.347 -4.393 -5.221 1.00 0.00 C ATOM 98 NZ LYS A 8 6.072 -4.176 -6.504 1.00 0.00 N ATOM 0 H LYS A 8 1.525 -2.561 -6.276 1.00 0.00 H new ATOM 0 HA LYS A 8 2.674 -0.269 -5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.638 -2.735 -6.486 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.773 -1.423 -6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.153 -1.501 -3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.262 -2.969 -4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.233 -2.534 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.549 -3.464 -3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.789 -5.237 -4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.310 -4.656 -5.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.605 -4.714 -7.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.062 -3.164 -6.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.056 -4.498 -6.406 1.00 0.00 H new ATOM 112 N ALA A 9 2.651 -0.420 -8.351 1.00 0.00 N ATOM 113 CA ALA A 9 2.838 0.366 -9.563 1.00 0.00 C ATOM 114 C ALA A 9 1.983 1.629 -9.537 1.00 0.00 C ATOM 115 O ALA A 9 2.447 2.711 -9.900 1.00 0.00 O ATOM 116 CB ALA A 9 2.510 -0.471 -10.790 1.00 0.00 C ATOM 0 H ALA A 9 2.268 -1.352 -8.507 1.00 0.00 H new ATOM 0 HA ALA A 9 3.884 0.669 -9.612 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.654 0.129 -11.689 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.168 -1.340 -10.824 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.473 -0.803 -10.738 1.00 0.00 H new ATOM 122 N LYS A 10 0.734 1.489 -9.103 1.00 0.00 N ATOM 123 CA LYS A 10 -0.176 2.626 -9.033 1.00 0.00 C ATOM 124 C LYS A 10 0.286 3.621 -7.974 1.00 0.00 C ATOM 125 O LYS A 10 0.350 4.828 -8.224 1.00 0.00 O ATOM 126 CB LYS A 10 -1.597 2.154 -8.721 1.00 0.00 C ATOM 127 CG LYS A 10 -2.653 3.229 -8.923 1.00 0.00 C ATOM 128 CD LYS A 10 -4.047 2.707 -8.610 1.00 0.00 C ATOM 129 CE LYS A 10 -5.035 3.844 -8.404 1.00 0.00 C ATOM 130 NZ LYS A 10 -5.679 4.258 -9.681 1.00 0.00 N ATOM 0 H LYS A 10 0.331 0.604 -8.796 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.174 3.123 -10.003 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.834 1.299 -9.355 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.637 1.806 -7.689 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.431 4.083 -8.283 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.619 3.585 -9.953 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.389 2.069 -9.425 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.012 2.087 -7.714 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.802 3.534 -7.694 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.520 4.698 -7.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.345 5.035 -9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.950 4.578 -10.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.192 3.451 -10.089 1.00 0.00 H new ATOM 144 N MET A 11 0.616 3.111 -6.792 1.00 0.00 N ATOM 145 CA MET A 11 1.077 3.962 -5.706 1.00 0.00 C ATOM 146 C MET A 11 2.384 4.644 -6.088 1.00 0.00 C ATOM 147 O MET A 11 2.569 5.833 -5.836 1.00 0.00 O ATOM 148 CB MET A 11 1.258 3.144 -4.428 1.00 0.00 C ATOM 149 CG MET A 11 -0.023 2.481 -3.950 1.00 0.00 C ATOM 150 SD MET A 11 0.282 0.984 -2.995 1.00 0.00 S ATOM 151 CE MET A 11 -1.077 1.049 -1.832 1.00 0.00 C ATOM 0 H MET A 11 0.573 2.118 -6.564 1.00 0.00 H new ATOM 0 HA MET A 11 0.325 4.729 -5.522 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.013 2.377 -4.600 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.638 3.794 -3.640 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.587 3.187 -3.340 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.644 2.237 -4.812 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.686 1.178 -0.823 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.728 1.888 -2.079 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.646 0.121 -1.885 1.00 0.00 H new ATOM 161 N GLN A 12 3.278 3.891 -6.724 1.00 0.00 N ATOM 162 CA GLN A 12 4.554 4.436 -7.162 1.00 0.00 C ATOM 163 C GLN A 12 4.316 5.553 -8.167 1.00 0.00 C ATOM 164 O GLN A 12 4.967 6.597 -8.119 1.00 0.00 O ATOM 165 CB GLN A 12 5.425 3.343 -7.784 1.00 0.00 C ATOM 166 CG GLN A 12 6.913 3.644 -7.719 1.00 0.00 C ATOM 167 CD GLN A 12 7.469 4.123 -9.046 1.00 0.00 C ATOM 168 OE1 GLN A 12 6.898 5.002 -9.690 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.590 3.544 -9.460 1.00 0.00 N ATOM 0 H GLN A 12 3.140 2.905 -6.946 1.00 0.00 H new ATOM 0 HA GLN A 12 5.079 4.837 -6.295 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.230 2.400 -7.273 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.135 3.207 -8.826 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.094 4.403 -6.958 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.448 2.747 -7.407 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.029 2.819 -8.893 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.012 3.824 -10.345 1.00 0.00 H new ATOM 299 N PRO A 22 0.911 7.398 3.433 1.00 0.00 N ATOM 300 CA PRO A 22 0.934 7.498 4.897 1.00 0.00 C ATOM 301 C PRO A 22 2.119 6.762 5.512 1.00 0.00 C ATOM 302 O PRO A 22 2.758 5.937 4.858 1.00 0.00 O ATOM 303 CB PRO A 22 -0.381 6.840 5.324 1.00 0.00 C ATOM 304 CG PRO A 22 -1.272 6.963 4.138 1.00 0.00 C ATOM 305 CD PRO A 22 -0.374 6.868 2.937 1.00 0.00 C ATOM 0 HA PRO A 22 1.036 8.531 5.229 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.230 5.796 5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.809 7.339 6.193 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.022 6.172 4.129 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.810 7.911 4.150 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.277 5.840 2.587 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.756 7.455 2.101 1.00 0.00 H new ATOM 313 N LYS A 23 2.405 7.065 6.774 1.00 0.00 N ATOM 314 CA LYS A 23 3.512 6.431 7.483 1.00 0.00 C ATOM 315 C LYS A 23 3.003 5.531 8.608 1.00 0.00 C ATOM 316 O LYS A 23 3.762 4.746 9.174 1.00 0.00 O ATOM 317 CB LYS A 23 4.459 7.492 8.050 1.00 0.00 C ATOM 318 CG LYS A 23 3.894 8.240 9.249 1.00 0.00 C ATOM 319 CD LYS A 23 4.438 7.689 10.560 1.00 0.00 C ATOM 320 CE LYS A 23 3.324 7.164 11.454 1.00 0.00 C ATOM 321 NZ LYS A 23 3.841 6.710 12.775 1.00 0.00 N ATOM 0 H LYS A 23 1.885 7.746 7.328 1.00 0.00 H new ATOM 0 HA LYS A 23 4.056 5.812 6.769 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.395 7.013 8.340 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.698 8.210 7.265 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.141 9.298 9.168 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.807 8.166 9.246 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.146 6.887 10.352 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.987 8.471 11.084 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.580 7.946 11.604 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.819 6.335 10.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.052 6.360 13.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.532 5.946 12.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.300 7.507 13.261 1.00 0.00 H new ATOM 335 N VAL A 24 1.718 5.648 8.927 1.00 0.00 N ATOM 336 CA VAL A 24 1.119 4.839 9.980 1.00 0.00 C ATOM 337 C VAL A 24 0.595 3.527 9.414 1.00 0.00 C ATOM 338 O VAL A 24 -0.048 3.510 8.370 1.00 0.00 O ATOM 339 CB VAL A 24 -0.039 5.579 10.676 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.507 4.808 11.901 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.376 6.993 11.055 1.00 0.00 C ATOM 0 H VAL A 24 1.073 6.294 8.472 1.00 0.00 H new ATOM 0 HA VAL A 24 1.900 4.641 10.714 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.872 5.646 9.976 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.325 5.346 12.379 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.851 3.819 11.599 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.320 4.705 12.604 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.457 7.498 11.545 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.227 6.953 11.735 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.656 7.543 10.157 1.00 0.00 H new ATOM 351 N GLU A 25 0.879 2.430 10.104 1.00 0.00 N ATOM 352 CA GLU A 25 0.434 1.115 9.661 1.00 0.00 C ATOM 353 C GLU A 25 -1.081 1.078 9.472 1.00 0.00 C ATOM 354 O GLU A 25 -1.576 0.558 8.474 1.00 0.00 O ATOM 355 CB GLU A 25 0.859 0.046 10.670 1.00 0.00 C ATOM 356 CG GLU A 25 0.533 -1.371 10.228 1.00 0.00 C ATOM 357 CD GLU A 25 1.199 -2.420 11.096 1.00 0.00 C ATOM 358 OE1 GLU A 25 1.391 -3.556 10.613 1.00 0.00 O ATOM 359 OE2 GLU A 25 1.531 -2.106 12.258 1.00 0.00 O ATOM 0 H GLU A 25 1.415 2.425 10.972 1.00 0.00 H new ATOM 0 HA GLU A 25 0.903 0.909 8.699 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.932 0.126 10.842 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.368 0.242 11.623 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.547 -1.516 10.253 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.849 -1.507 9.194 1.00 0.00 H new ATOM 366 N ALA A 26 -1.814 1.625 10.437 1.00 0.00 N ATOM 367 CA ALA A 26 -3.272 1.638 10.370 1.00 0.00 C ATOM 368 C ALA A 26 -3.776 2.548 9.252 1.00 0.00 C ATOM 369 O ALA A 26 -4.745 2.221 8.561 1.00 0.00 O ATOM 370 CB ALA A 26 -3.846 2.083 11.705 1.00 0.00 C ATOM 0 H ALA A 26 -1.425 2.063 11.272 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.607 0.625 10.149 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.935 2.091 11.649 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.528 1.392 12.486 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.488 3.085 11.939 1.00 0.00 H new ATOM 376 N LYS A 27 -3.108 3.680 9.064 1.00 0.00 N ATOM 377 CA LYS A 27 -3.493 4.619 8.018 1.00 0.00 C ATOM 378 C LYS A 27 -3.141 4.048 6.654 1.00 0.00 C ATOM 379 O LYS A 27 -3.859 4.251 5.672 1.00 0.00 O ATOM 380 CB LYS A 27 -2.795 5.964 8.222 1.00 0.00 C ATOM 381 CG LYS A 27 -3.140 6.633 9.543 1.00 0.00 C ATOM 382 CD LYS A 27 -4.640 6.835 9.688 1.00 0.00 C ATOM 383 CE LYS A 27 -4.989 7.480 11.020 1.00 0.00 C ATOM 384 NZ LYS A 27 -5.462 6.478 12.015 1.00 0.00 N ATOM 0 H LYS A 27 -2.302 3.969 9.619 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.570 4.778 8.070 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.716 5.816 8.170 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.065 6.632 7.404 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.772 6.023 10.368 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.634 7.596 9.608 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.004 7.460 8.873 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.147 5.874 9.604 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.114 7.997 11.413 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.762 8.233 10.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.690 6.958 12.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.312 6.002 11.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.715 5.774 12.180 1.00 0.00 H new ATOM 398 N PHE A 28 -2.038 3.314 6.610 1.00 0.00 N ATOM 399 CA PHE A 28 -1.588 2.689 5.382 1.00 0.00 C ATOM 400 C PHE A 28 -2.542 1.571 4.995 1.00 0.00 C ATOM 401 O PHE A 28 -2.992 1.488 3.854 1.00 0.00 O ATOM 402 CB PHE A 28 -0.169 2.141 5.550 1.00 0.00 C ATOM 403 CG PHE A 28 0.332 1.395 4.348 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.766 2.077 3.225 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.365 0.011 4.343 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.226 1.393 2.117 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.823 -0.680 3.238 1.00 0.00 C ATOM 408 CZ PHE A 28 1.255 0.012 2.123 1.00 0.00 C ATOM 0 H PHE A 28 -1.438 3.138 7.416 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.576 3.437 4.589 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.508 2.968 5.762 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.144 1.478 6.415 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.745 3.157 3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.029 -0.534 5.213 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.563 1.937 1.247 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.843 -1.760 3.246 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.615 -0.526 1.258 1.00 0.00 H new ATOM 418 N ILE A 29 -2.861 0.722 5.966 1.00 0.00 N ATOM 419 CA ILE A 29 -3.774 -0.384 5.735 1.00 0.00 C ATOM 420 C ILE A 29 -5.134 0.137 5.283 1.00 0.00 C ATOM 421 O ILE A 29 -5.765 -0.437 4.397 1.00 0.00 O ATOM 422 CB ILE A 29 -3.941 -1.252 7.002 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.640 -1.997 7.304 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.091 -2.241 6.839 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.694 -2.819 8.573 1.00 0.00 C ATOM 0 H ILE A 29 -2.500 0.781 6.918 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.347 -1.007 4.949 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.176 -0.594 7.839 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.404 -2.653 6.466 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.827 -1.275 7.383 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.187 -2.840 7.745 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.018 -1.695 6.665 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.890 -2.896 5.991 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.737 -3.319 8.723 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.899 -2.166 9.421 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.484 -3.565 8.490 1.00 0.00 H new ATOM 437 N ASN A 30 -5.579 1.231 5.895 1.00 0.00 N ATOM 438 CA ASN A 30 -6.864 1.819 5.542 1.00 0.00 C ATOM 439 C ASN A 30 -6.834 2.401 4.128 1.00 0.00 C ATOM 440 O ASN A 30 -7.799 2.265 3.376 1.00 0.00 O ATOM 441 CB ASN A 30 -7.241 2.908 6.549 1.00 0.00 C ATOM 442 CG ASN A 30 -8.656 2.748 7.069 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.007 1.715 7.639 1.00 0.00 O ATOM 444 ND2 ASN A 30 -9.478 3.773 6.874 1.00 0.00 N ATOM 0 H ASN A 30 -5.073 1.723 6.631 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.615 1.030 5.570 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.544 2.882 7.386 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.138 3.886 6.079 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.443 3.723 7.202 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.145 4.610 6.396 1.00 0.00 H new ATOM 451 N TYR A 31 -5.728 3.052 3.772 1.00 0.00 N ATOM 452 CA TYR A 31 -5.591 3.653 2.445 1.00 0.00 C ATOM 453 C TYR A 31 -5.491 2.585 1.354 1.00 0.00 C ATOM 454 O TYR A 31 -6.221 2.633 0.363 1.00 0.00 O ATOM 455 CB TYR A 31 -4.390 4.621 2.424 1.00 0.00 C ATOM 456 CG TYR A 31 -3.271 4.293 1.446 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.495 4.227 0.073 1.00 0.00 C ATOM 458 CD2 TYR A 31 -1.978 4.079 1.905 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.462 3.956 -0.805 1.00 0.00 C ATOM 460 CE2 TYR A 31 -0.943 3.803 1.033 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.189 3.743 -0.319 1.00 0.00 C ATOM 462 OH TYR A 31 -0.157 3.479 -1.189 1.00 0.00 O ATOM 0 H TYR A 31 -4.918 3.177 4.379 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.490 4.230 2.229 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.761 5.620 2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.966 4.660 3.427 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.491 4.390 -0.312 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.778 4.129 2.965 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.651 3.911 -1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.055 3.635 1.411 1.00 0.00 H new ATOM 0 HH TYR A 31 0.673 3.355 -0.683 1.00 0.00 H new ATOM 472 N VAL A 32 -4.587 1.627 1.533 1.00 0.00 N ATOM 473 CA VAL A 32 -4.404 0.561 0.552 1.00 0.00 C ATOM 474 C VAL A 32 -5.628 -0.346 0.469 1.00 0.00 C ATOM 475 O VAL A 32 -6.077 -0.703 -0.620 1.00 0.00 O ATOM 476 CB VAL A 32 -3.172 -0.306 0.875 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.841 -1.219 -0.295 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.980 0.567 1.232 1.00 0.00 C ATOM 0 H VAL A 32 -3.972 1.566 2.344 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.256 1.057 -0.407 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.407 -0.929 1.738 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.968 -1.824 -0.049 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.690 -1.872 -0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.628 -0.616 -1.178 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.121 -0.065 1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.742 1.219 0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.222 1.174 2.104 1.00 0.00 H new ATOM 488 N LYS A 33 -6.154 -0.730 1.626 1.00 0.00 N ATOM 489 CA LYS A 33 -7.315 -1.613 1.684 1.00 0.00 C ATOM 490 C LYS A 33 -8.543 -0.980 1.036 1.00 0.00 C ATOM 491 O LYS A 33 -9.348 -1.669 0.416 1.00 0.00 O ATOM 492 CB LYS A 33 -7.629 -1.986 3.134 1.00 0.00 C ATOM 493 CG LYS A 33 -8.647 -3.108 3.265 1.00 0.00 C ATOM 494 CD LYS A 33 -9.795 -2.719 4.183 1.00 0.00 C ATOM 495 CE LYS A 33 -9.461 -2.994 5.640 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.687 -3.139 6.474 1.00 0.00 N ATOM 0 H LYS A 33 -5.796 -0.444 2.537 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.066 -2.514 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.706 -2.283 3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.003 -1.104 3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.038 -3.362 2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.157 -4.001 3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.023 -1.661 4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.690 -3.274 3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.865 -3.904 5.710 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.850 -2.181 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.416 -3.326 7.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.244 -2.262 6.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.258 -3.931 6.116 1.00 0.00 H new ATOM 510 N ASN A 34 -8.694 0.327 1.190 1.00 0.00 N ATOM 511 CA ASN A 34 -9.841 1.027 0.621 1.00 0.00 C ATOM 512 C ASN A 34 -9.667 1.267 -0.877 1.00 0.00 C ATOM 513 O ASN A 34 -10.622 1.161 -1.647 1.00 0.00 O ATOM 514 CB ASN A 34 -10.056 2.362 1.336 1.00 0.00 C ATOM 515 CG ASN A 34 -10.951 2.232 2.553 1.00 0.00 C ATOM 516 OD1 ASN A 34 -10.746 1.173 3.328 1.00 0.00 O flip ATOM 517 ND2 ASN A 34 -11.816 3.073 2.795 1.00 0.00 N flip ATOM 0 H ASN A 34 -8.042 0.923 1.700 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.716 0.393 0.763 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.091 2.767 1.641 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.496 3.076 0.640 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.939 3.872 2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.410 2.972 3.618 1.00 0.00 H new ATOM 524 N CYS A 35 -8.450 1.614 -1.280 1.00 0.00 N ATOM 525 CA CYS A 35 -8.157 1.898 -2.681 1.00 0.00 C ATOM 526 C CYS A 35 -7.948 0.631 -3.513 1.00 0.00 C ATOM 527 O CYS A 35 -8.355 0.576 -4.674 1.00 0.00 O ATOM 528 CB CYS A 35 -6.919 2.791 -2.783 1.00 0.00 C ATOM 529 SG CYS A 35 -7.292 4.553 -2.946 1.00 0.00 S ATOM 0 H CYS A 35 -7.649 1.706 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.028 2.411 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.302 2.641 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.326 2.475 -3.641 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.183 5.226 -3.023 1.00 0.00 H new ATOM 535 N PHE A 36 -7.284 -0.371 -2.942 1.00 0.00 N ATOM 536 CA PHE A 36 -7.003 -1.605 -3.678 1.00 0.00 C ATOM 537 C PHE A 36 -7.767 -2.815 -3.137 1.00 0.00 C ATOM 538 O PHE A 36 -7.665 -3.909 -3.691 1.00 0.00 O ATOM 539 CB PHE A 36 -5.500 -1.882 -3.659 1.00 0.00 C ATOM 540 CG PHE A 36 -4.677 -0.686 -4.048 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.387 0.300 -3.120 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.201 -0.544 -5.342 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.638 1.405 -3.472 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.449 0.559 -5.701 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.167 1.535 -4.764 1.00 0.00 C ATOM 0 H PHE A 36 -6.933 -0.356 -1.984 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.347 -1.453 -4.701 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.209 -2.207 -2.660 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.279 -2.705 -4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.751 0.203 -2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.420 -1.303 -6.078 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.421 2.167 -2.738 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.082 0.658 -6.712 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.579 2.398 -5.041 1.00 0.00 H new ATOM 555 N ARG A 37 -8.536 -2.626 -2.071 1.00 0.00 N ATOM 556 CA ARG A 37 -9.310 -3.725 -1.496 1.00 0.00 C ATOM 557 C ARG A 37 -8.402 -4.867 -1.040 1.00 0.00 C ATOM 558 O ARG A 37 -8.783 -6.036 -1.103 1.00 0.00 O ATOM 559 CB ARG A 37 -10.325 -4.242 -2.520 1.00 0.00 C ATOM 560 CG ARG A 37 -11.746 -3.772 -2.257 1.00 0.00 C ATOM 561 CD ARG A 37 -12.268 -4.294 -0.928 1.00 0.00 C ATOM 562 NE ARG A 37 -13.724 -4.210 -0.840 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.553 -5.080 -1.412 1.00 0.00 C ATOM 564 NH1 ARG A 37 -14.075 -6.101 -2.113 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.864 -4.930 -1.282 1.00 0.00 N ATOM 0 H ARG A 37 -8.641 -1.733 -1.590 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.838 -3.344 -0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.022 -3.917 -3.515 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.306 -5.332 -2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.776 -2.682 -2.258 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.397 -4.110 -3.063 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.956 -5.330 -0.798 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.822 -3.723 -0.114 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.129 -3.439 -0.309 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.067 -6.222 -2.216 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.715 -6.765 -2.549 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.237 -4.148 -0.744 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.500 -5.597 -1.720 1.00 0.00 H new ATOM 579 N MET A 38 -7.203 -4.525 -0.578 1.00 0.00 N ATOM 580 CA MET A 38 -6.252 -5.530 -0.109 1.00 0.00 C ATOM 581 C MET A 38 -6.747 -6.179 1.183 1.00 0.00 C ATOM 582 O MET A 38 -6.221 -5.916 2.264 1.00 0.00 O ATOM 583 CB MET A 38 -4.877 -4.896 0.116 1.00 0.00 C ATOM 584 CG MET A 38 -4.900 -3.725 1.082 1.00 0.00 C ATOM 585 SD MET A 38 -3.417 -3.637 2.104 1.00 0.00 S ATOM 586 CE MET A 38 -4.076 -2.871 3.582 1.00 0.00 C ATOM 0 H MET A 38 -6.867 -3.564 -0.518 1.00 0.00 H new ATOM 0 HA MET A 38 -6.165 -6.302 -0.874 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.193 -5.656 0.495 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.480 -4.559 -0.842 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.004 -2.797 0.519 1.00 0.00 H new ATOM 0 HG3 MET A 38 -5.776 -3.807 1.726 1.00 0.00 H new ATOM 0 HE1 MET A 38 -3.278 -2.748 4.314 1.00 0.00 H new ATOM 0 HE2 MET A 38 -4.493 -1.895 3.331 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.859 -3.503 4.001 1.00 0.00 H new ATOM 596 N THR A 39 -7.767 -7.024 1.062 1.00 0.00 N ATOM 597 CA THR A 39 -8.340 -7.705 2.220 1.00 0.00 C ATOM 598 C THR A 39 -7.504 -8.917 2.635 1.00 0.00 C ATOM 599 O THR A 39 -7.812 -9.577 3.627 1.00 0.00 O ATOM 600 CB THR A 39 -9.776 -8.141 1.922 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.995 -8.234 0.525 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.817 -7.199 2.490 1.00 0.00 C ATOM 0 H THR A 39 -8.214 -7.254 0.174 1.00 0.00 H new ATOM 0 HA THR A 39 -8.340 -6.998 3.049 1.00 0.00 H new ATOM 0 HB THR A 39 -9.888 -9.113 2.403 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.918 -8.516 0.357 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.813 -7.566 2.243 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.708 -7.147 3.573 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.680 -6.205 2.063 1.00 0.00 H new ATOM 610 N ASP A 40 -6.450 -9.209 1.878 1.00 0.00 N ATOM 611 CA ASP A 40 -5.586 -10.344 2.185 1.00 0.00 C ATOM 612 C ASP A 40 -4.509 -9.947 3.190 1.00 0.00 C ATOM 613 O ASP A 40 -3.722 -9.035 2.940 1.00 0.00 O ATOM 614 CB ASP A 40 -4.937 -10.879 0.906 1.00 0.00 C ATOM 615 CG ASP A 40 -5.962 -11.272 -0.139 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.691 -10.379 -0.621 1.00 0.00 O ATOM 617 OD2 ASP A 40 -6.036 -12.472 -0.476 1.00 0.00 O ATOM 0 H ASP A 40 -6.175 -8.678 1.052 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.199 -11.129 2.627 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.273 -10.119 0.493 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.319 -11.744 1.149 1.00 0.00 H new ATOM 622 N GLN A 41 -4.483 -10.633 4.329 1.00 0.00 N ATOM 623 CA GLN A 41 -3.504 -10.344 5.374 1.00 0.00 C ATOM 624 C GLN A 41 -2.083 -10.380 4.818 1.00 0.00 C ATOM 625 O GLN A 41 -1.216 -9.621 5.255 1.00 0.00 O ATOM 626 CB GLN A 41 -3.639 -11.348 6.521 1.00 0.00 C ATOM 627 CG GLN A 41 -4.950 -11.230 7.281 1.00 0.00 C ATOM 628 CD GLN A 41 -5.042 -9.951 8.089 1.00 0.00 C ATOM 629 OE1 GLN A 41 -4.052 -9.242 8.266 1.00 0.00 O ATOM 630 NE2 GLN A 41 -6.236 -9.650 8.587 1.00 0.00 N ATOM 0 H GLN A 41 -5.127 -11.392 4.552 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.701 -9.341 5.751 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.550 -12.358 6.121 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.812 -11.206 7.216 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.780 -11.270 6.575 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.057 -12.085 7.948 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.030 -10.267 8.416 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.359 -8.802 9.141 1.00 0.00 H new ATOM 639 N GLU A 42 -1.854 -11.256 3.845 1.00 0.00 N ATOM 640 CA GLU A 42 -0.539 -11.375 3.227 1.00 0.00 C ATOM 641 C GLU A 42 -0.218 -10.125 2.418 1.00 0.00 C ATOM 642 O GLU A 42 0.914 -9.638 2.428 1.00 0.00 O ATOM 643 CB GLU A 42 -0.470 -12.617 2.332 1.00 0.00 C ATOM 644 CG GLU A 42 -1.714 -12.835 1.485 1.00 0.00 C ATOM 645 CD GLU A 42 -2.563 -13.988 1.984 1.00 0.00 C ATOM 646 OE1 GLU A 42 -3.354 -14.532 1.184 1.00 0.00 O ATOM 647 OE2 GLU A 42 -2.438 -14.346 3.174 1.00 0.00 O ATOM 0 H GLU A 42 -2.558 -11.891 3.469 1.00 0.00 H new ATOM 0 HA GLU A 42 0.202 -11.480 4.020 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.395 -12.532 1.674 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.310 -13.495 2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.311 -11.923 1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.418 -13.026 0.453 1.00 0.00 H new ATOM 654 N ALA A 43 -1.225 -9.600 1.728 1.00 0.00 N ATOM 655 CA ALA A 43 -1.054 -8.397 0.926 1.00 0.00 C ATOM 656 C ALA A 43 -0.815 -7.194 1.827 1.00 0.00 C ATOM 657 O ALA A 43 -0.022 -6.310 1.505 1.00 0.00 O ATOM 658 CB ALA A 43 -2.272 -8.169 0.043 1.00 0.00 C ATOM 0 H ALA A 43 -2.167 -9.990 1.709 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.184 -8.527 0.283 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.128 -7.266 -0.550 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.404 -9.022 -0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.158 -8.055 0.668 1.00 0.00 H new ATOM 664 N ILE A 44 -1.501 -7.176 2.966 1.00 0.00 N ATOM 665 CA ILE A 44 -1.360 -6.091 3.928 1.00 0.00 C ATOM 666 C ILE A 44 0.043 -6.080 4.522 1.00 0.00 C ATOM 667 O ILE A 44 0.675 -5.029 4.632 1.00 0.00 O ATOM 668 CB ILE A 44 -2.391 -6.216 5.070 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.812 -6.252 4.505 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.237 -5.068 6.057 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.861 -6.619 5.533 1.00 0.00 C ATOM 0 H ILE A 44 -2.161 -7.902 3.244 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.538 -5.158 3.393 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.207 -7.150 5.600 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.052 -5.275 4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.851 -6.970 3.686 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.972 -5.173 6.855 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.234 -5.087 6.483 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.395 -4.121 5.541 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.844 -6.625 5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.645 -7.608 5.936 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.850 -5.888 6.341 1.00 0.00 H new ATOM 683 N GLN A 45 0.526 -7.259 4.898 1.00 0.00 N ATOM 684 CA GLN A 45 1.857 -7.388 5.476 1.00 0.00 C ATOM 685 C GLN A 45 2.925 -7.028 4.449 1.00 0.00 C ATOM 686 O GLN A 45 3.906 -6.357 4.768 1.00 0.00 O ATOM 687 CB GLN A 45 2.078 -8.815 5.986 1.00 0.00 C ATOM 688 CG GLN A 45 1.915 -8.954 7.491 1.00 0.00 C ATOM 689 CD GLN A 45 0.622 -9.644 7.877 1.00 0.00 C ATOM 690 OE1 GLN A 45 0.537 -10.872 7.880 1.00 0.00 O ATOM 691 NE2 GLN A 45 -0.395 -8.855 8.204 1.00 0.00 N ATOM 0 H GLN A 45 0.016 -8.138 4.813 1.00 0.00 H new ATOM 0 HA GLN A 45 1.935 -6.697 6.315 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.374 -9.483 5.489 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.079 -9.141 5.705 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.757 -9.517 7.893 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.945 -7.965 7.949 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.280 -7.842 8.188 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.291 -9.262 8.471 1.00 0.00 H new ATOM 700 N ASP A 46 2.724 -7.477 3.215 1.00 0.00 N ATOM 701 CA ASP A 46 3.668 -7.200 2.140 1.00 0.00 C ATOM 702 C ASP A 46 3.650 -5.720 1.770 1.00 0.00 C ATOM 703 O ASP A 46 4.700 -5.097 1.603 1.00 0.00 O ATOM 704 CB ASP A 46 3.338 -8.049 0.911 1.00 0.00 C ATOM 705 CG ASP A 46 4.084 -9.369 0.903 1.00 0.00 C ATOM 706 OD1 ASP A 46 5.214 -9.416 1.432 1.00 0.00 O ATOM 707 OD2 ASP A 46 3.537 -10.356 0.367 1.00 0.00 O ATOM 0 H ASP A 46 1.917 -8.034 2.935 1.00 0.00 H new ATOM 0 HA ASP A 46 4.667 -7.457 2.492 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.265 -8.241 0.883 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.586 -7.489 0.009 1.00 0.00 H new ATOM 712 N LEU A 47 2.450 -5.160 1.644 1.00 0.00 N ATOM 713 CA LEU A 47 2.305 -3.754 1.293 1.00 0.00 C ATOM 714 C LEU A 47 2.870 -2.866 2.395 1.00 0.00 C ATOM 715 O LEU A 47 3.487 -1.831 2.123 1.00 0.00 O ATOM 716 CB LEU A 47 0.830 -3.420 1.050 1.00 0.00 C ATOM 717 CG LEU A 47 0.383 -3.471 -0.413 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.825 -2.212 -1.143 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.936 -4.712 -1.099 1.00 0.00 C ATOM 0 H LEU A 47 1.569 -5.657 1.779 1.00 0.00 H new ATOM 0 HA LEU A 47 2.865 -3.567 0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.217 -4.114 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.631 -2.422 1.439 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.705 -3.524 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.501 -2.261 -2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.380 -1.339 -0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.911 -2.132 -1.105 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.607 -4.730 -2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.025 -4.693 -1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.572 -5.603 -0.588 1.00 0.00 H new ATOM 731 N TRP A 48 2.680 -3.285 3.641 1.00 0.00 N ATOM 732 CA TRP A 48 3.193 -2.527 4.768 1.00 0.00 C ATOM 733 C TRP A 48 4.710 -2.624 4.799 1.00 0.00 C ATOM 734 O TRP A 48 5.404 -1.635 5.035 1.00 0.00 O ATOM 735 CB TRP A 48 2.595 -3.028 6.085 1.00 0.00 C ATOM 736 CG TRP A 48 3.103 -2.285 7.286 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.482 -2.825 8.481 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.291 -0.868 7.407 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.896 -1.833 9.337 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.789 -0.624 8.702 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.090 0.220 6.549 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.088 0.659 9.155 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.387 1.490 7.001 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.882 1.701 8.293 1.00 0.00 C ATOM 0 H TRP A 48 2.179 -4.137 3.892 1.00 0.00 H new ATOM 0 HA TRP A 48 2.903 -1.483 4.649 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.510 -2.937 6.042 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.821 -4.088 6.199 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.460 -3.878 8.719 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.229 -1.974 10.291 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.709 0.068 5.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.469 0.825 10.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.235 2.335 6.346 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.106 2.707 8.616 1.00 0.00 H new ATOM 755 N GLN A 49 5.222 -3.822 4.526 1.00 0.00 N ATOM 756 CA GLN A 49 6.659 -4.040 4.489 1.00 0.00 C ATOM 757 C GLN A 49 7.272 -3.165 3.405 1.00 0.00 C ATOM 758 O GLN A 49 8.377 -2.644 3.557 1.00 0.00 O ATOM 759 CB GLN A 49 6.976 -5.515 4.224 1.00 0.00 C ATOM 760 CG GLN A 49 7.985 -6.104 5.196 1.00 0.00 C ATOM 761 CD GLN A 49 9.093 -6.868 4.497 1.00 0.00 C ATOM 762 OE1 GLN A 49 8.983 -8.073 4.268 1.00 0.00 O ATOM 763 NE2 GLN A 49 10.169 -6.169 4.154 1.00 0.00 N ATOM 0 H GLN A 49 4.662 -4.652 4.328 1.00 0.00 H new ATOM 0 HA GLN A 49 7.085 -3.772 5.456 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.053 -6.092 4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.358 -5.619 3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.422 -5.302 5.791 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.470 -6.770 5.888 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.218 -5.172 4.363 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.947 -6.629 3.681 1.00 0.00 H new ATOM 772 N TRP A 50 6.526 -2.994 2.315 1.00 0.00 N ATOM 773 CA TRP A 50 6.974 -2.164 1.207 1.00 0.00 C ATOM 774 C TRP A 50 7.042 -0.706 1.643 1.00 0.00 C ATOM 775 O TRP A 50 8.010 -0.006 1.351 1.00 0.00 O ATOM 776 CB TRP A 50 6.030 -2.313 0.012 1.00 0.00 C ATOM 777 CG TRP A 50 6.472 -1.542 -1.195 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.581 -1.777 -1.956 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.815 -0.412 -1.780 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.653 -0.862 -2.978 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.580 -0.014 -2.892 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.652 0.301 -1.472 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.221 1.066 -3.695 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.297 1.372 -2.270 1.00 0.00 C ATOM 785 CH2 TRP A 50 5.079 1.745 -3.371 1.00 0.00 C ATOM 0 H TRP A 50 5.610 -3.421 2.179 1.00 0.00 H new ATOM 0 HA TRP A 50 7.969 -2.491 0.905 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.950 -3.368 -0.249 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.033 -1.980 0.302 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.297 -2.567 -1.780 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.386 -0.821 -3.686 1.00 0.00 H new ATOM 0 HE3 TRP A 50 4.042 0.020 -0.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.823 1.357 -4.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.402 1.931 -2.041 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.774 2.586 -3.976 1.00 0.00 H new ATOM 796 N ARG A 51 6.010 -0.256 2.357 1.00 0.00 N ATOM 797 CA ARG A 51 5.967 1.121 2.845 1.00 0.00 C ATOM 798 C ARG A 51 7.115 1.384 3.814 1.00 0.00 C ATOM 799 O ARG A 51 7.679 2.478 3.845 1.00 0.00 O ATOM 800 CB ARG A 51 4.636 1.408 3.543 1.00 0.00 C ATOM 801 CG ARG A 51 4.174 2.849 3.396 1.00 0.00 C ATOM 802 CD ARG A 51 4.628 3.704 4.569 1.00 0.00 C ATOM 803 NE ARG A 51 5.276 4.938 4.128 1.00 0.00 N ATOM 804 CZ ARG A 51 6.068 5.677 4.901 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.312 5.312 6.154 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.618 6.783 4.421 1.00 0.00 N ATOM 0 H ARG A 51 5.199 -0.821 2.608 1.00 0.00 H new ATOM 0 HA ARG A 51 6.067 1.782 1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.871 0.746 3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.732 1.172 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.567 3.265 2.468 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.087 2.878 3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.769 3.949 5.193 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.319 3.133 5.188 1.00 0.00 H new ATOM 0 HE ARG A 51 5.111 5.251 3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.892 4.461 6.528 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.920 5.882 6.742 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.434 7.068 3.459 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.225 7.349 5.014 1.00 0.00 H new ATOM 820 N LYS A 52 7.453 0.370 4.604 1.00 0.00 N ATOM 821 CA LYS A 52 8.533 0.483 5.578 1.00 0.00 C ATOM 822 C LYS A 52 9.882 0.553 4.875 1.00 0.00 C ATOM 823 O LYS A 52 10.818 1.184 5.364 1.00 0.00 O ATOM 824 CB LYS A 52 8.506 -0.705 6.542 1.00 0.00 C ATOM 825 CG LYS A 52 7.299 -0.711 7.466 1.00 0.00 C ATOM 826 CD LYS A 52 7.024 -2.101 8.015 1.00 0.00 C ATOM 827 CE LYS A 52 8.129 -2.559 8.954 1.00 0.00 C ATOM 828 NZ LYS A 52 7.592 -3.325 10.112 1.00 0.00 N ATOM 0 H LYS A 52 6.994 -0.541 4.589 1.00 0.00 H new ATOM 0 HA LYS A 52 8.388 1.402 6.146 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.517 -1.630 5.966 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.414 -0.694 7.144 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.468 -0.020 8.292 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.423 -0.353 6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.071 -2.102 8.545 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.931 -2.807 7.190 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.837 -3.180 8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.680 -1.691 9.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.377 -3.619 10.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.935 -2.725 10.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.088 -4.167 9.768 1.00 0.00 H new ATOM 842 N SER A 53 9.965 -0.090 3.717 1.00 0.00 N ATOM 843 CA SER A 53 11.189 -0.094 2.931 1.00 0.00 C ATOM 844 C SER A 53 11.154 1.017 1.885 1.00 0.00 C ATOM 845 O SER A 53 12.175 1.347 1.282 1.00 0.00 O ATOM 846 CB SER A 53 11.379 -1.449 2.248 1.00 0.00 C ATOM 847 OG SER A 53 12.059 -2.358 3.097 1.00 0.00 O ATOM 0 H SER A 53 9.196 -0.616 3.302 1.00 0.00 H new ATOM 0 HA SER A 53 12.029 0.082 3.603 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.408 -1.860 1.973 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.943 -1.318 1.324 1.00 0.00 H new ATOM 0 HG SER A 53 12.166 -3.217 2.638 1.00 0.00 H new ATOM 853 N LEU A 54 9.971 1.591 1.675 1.00 0.00 N ATOM 854 CA LEU A 54 9.806 2.665 0.702 1.00 0.00 C ATOM 855 C LEU A 54 10.593 3.903 1.119 1.00 0.00 C ATOM 856 O LEU A 54 10.714 4.143 2.338 1.00 0.00 O ATOM 857 CB LEU A 54 8.325 3.017 0.545 1.00 0.00 C ATOM 858 CG LEU A 54 7.938 3.593 -0.818 1.00 0.00 C ATOM 859 CD1 LEU A 54 8.329 2.635 -1.933 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.447 3.889 -0.867 1.00 0.00 C ATOM 861 OXT LEU A 54 11.082 4.622 0.222 1.00 0.00 O ATOM 0 H LEU A 54 9.115 1.330 2.165 1.00 0.00 H new ATOM 0 HA LEU A 54 10.193 2.316 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.733 2.120 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.055 3.737 1.317 1.00 0.00 H new ATOM 0 HG LEU A 54 8.480 4.528 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.046 3.062 -2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.407 2.472 -1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.815 1.684 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.189 4.298 -1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.888 2.968 -0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.194 4.613 -0.092 1.00 0.00 H new