USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 107:sc= 1.41 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.314 USER MOD Single : A 1 MET CE :methyl 149:sc= -0.199 (180deg=-0.26) USER MOD Single : A 1 MET N :NH3+ 162:sc= 1.19 (180deg=0.985) USER MOD Single : A 2 GLN : amide:sc= -0.325 K(o=-0.32,f=-2.8!) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc=-0.00224 (180deg=-0.146) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= 0.884 (180deg=-0.107!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.0738 USER MOD Single : A 25 ASN : amide:sc= -0.171 K(o=-0.17,f=-1) USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= 0.652 (180deg=0.263) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.534 X(o=-0.53,f=-0.75) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.891 K(o=0.89,f=-0.092) USER MOD Single : A 41 GLN : amide:sc= 0.651 K(o=0.65,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.589 K(o=0.59,f=-3.7!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.723 USER MOD Single : A 60 ASN : amide:sc= -0.0179 X(o=-0.018,f=-0.11) USER MOD Single : A 62 GLN : amide:sc= -0.42 X(o=-0.42,f=-0.43) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.684 X(o=-0.68,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.440 5.788 -6.618 1.00 9.67 N ATOM 2 CA MET A 1 -11.483 6.630 -5.401 1.00 10.38 C ATOM 3 C MET A 1 -10.114 7.129 -5.087 1.00 9.62 C ATOM 4 O MET A 1 -9.112 6.581 -5.544 1.00 9.62 O ATOM 5 CB MET A 1 -12.123 5.849 -4.241 1.00 13.77 C ATOM 6 CG MET A 1 -11.220 4.793 -3.602 1.00 16.29 C ATOM 7 SD MET A 1 -12.061 3.556 -2.569 1.00 17.17 S ATOM 8 CE MET A 1 -10.425 2.787 -2.404 1.00 16.11 C ATOM 0 H1 MET A 1 -12.299 5.204 -6.667 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.387 6.397 -7.460 1.00 9.67 H new ATOM 0 H3 MET A 1 -10.603 5.171 -6.584 1.00 9.67 H new ATOM 0 HA MET A 1 -12.110 7.505 -5.570 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.431 6.557 -3.471 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.027 5.361 -4.605 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.683 4.273 -4.395 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.473 5.301 -2.992 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.349 2.297 -1.433 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.288 2.049 -3.194 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.653 3.553 -2.485 1.00 16.11 H new ATOM 20 N GLN A 2 -9.920 8.121 -4.200 1.00 9.27 N ATOM 21 CA GLN A 2 -8.658 8.557 -3.687 1.00 9.07 C ATOM 22 C GLN A 2 -8.288 7.882 -2.411 1.00 8.72 C ATOM 23 O GLN A 2 -9.069 7.752 -1.470 1.00 8.22 O ATOM 24 CB GLN A 2 -8.446 10.074 -3.547 1.00 14.46 C ATOM 25 CG GLN A 2 -9.478 10.817 -2.697 1.00 17.01 C ATOM 26 CD GLN A 2 -10.864 10.913 -3.318 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.694 10.087 -2.941 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.086 11.823 -4.304 1.00 19.49 N ATOM 0 H GLN A 2 -10.699 8.655 -3.815 1.00 9.27 H new ATOM 0 HA GLN A 2 -7.985 8.247 -4.486 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -7.459 10.245 -3.117 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.440 10.514 -4.544 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.561 10.317 -1.732 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.111 11.825 -2.503 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.351 12.480 -4.566 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.987 11.848 -4.781 1.00 19.49 H new ATOM 37 N ILE A 3 -7.038 7.401 -2.281 1.00 5.87 N ATOM 38 CA ILE A 3 -6.415 7.011 -1.054 1.00 5.07 C ATOM 39 C ILE A 3 -5.187 7.765 -0.676 1.00 4.01 C ATOM 40 O ILE A 3 -4.357 8.298 -1.411 1.00 4.61 O ATOM 41 CB ILE A 3 -6.161 5.544 -0.872 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.169 4.994 -1.911 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.445 4.699 -0.930 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.552 3.607 -1.736 1.00 10.83 C ATOM 0 H ILE A 3 -6.424 7.277 -3.086 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.211 7.295 -0.366 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.731 5.459 0.126 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.677 5.001 -2.876 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.346 5.706 -1.979 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.195 3.647 -0.792 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.126 5.017 -0.140 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.926 4.833 -1.899 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.880 3.400 -2.569 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.992 3.573 -0.801 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.343 2.857 -1.712 1.00 10.83 H new ATOM 56 N PHE A 4 -5.007 7.908 0.649 1.00 4.55 N ATOM 57 CA PHE A 4 -3.857 8.532 1.226 1.00 4.68 C ATOM 58 C PHE A 4 -2.895 7.466 1.622 1.00 5.30 C ATOM 59 O PHE A 4 -3.266 6.471 2.243 1.00 5.58 O ATOM 60 CB PHE A 4 -4.236 9.431 2.416 1.00 4.83 C ATOM 61 CG PHE A 4 -5.181 10.553 2.154 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.042 11.306 1.012 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.225 10.675 3.039 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.097 12.069 0.569 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.209 11.545 2.630 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.117 12.274 1.468 1.00 8.90 C ATOM 0 H PHE A 4 -5.682 7.580 1.340 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.390 9.188 0.492 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.670 8.799 3.191 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.318 9.852 2.826 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.110 11.298 0.466 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.269 10.135 3.973 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.123 12.483 -0.428 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.089 11.660 3.246 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.863 13.025 1.256 1.00 8.90 H new ATOM 76 N VAL A 5 -1.629 7.586 1.186 1.00 4.44 N ATOM 77 CA VAL A 5 -0.588 6.705 1.617 1.00 3.87 C ATOM 78 C VAL A 5 0.389 7.601 2.298 1.00 4.93 C ATOM 79 O VAL A 5 0.806 8.660 1.831 1.00 6.84 O ATOM 80 CB VAL A 5 0.085 5.934 0.521 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.388 5.247 0.963 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.865 4.892 -0.093 1.00 9.13 C ATOM 0 H VAL A 5 -1.323 8.302 0.527 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.005 5.926 2.255 1.00 3.87 H new ATOM 0 HB VAL A 5 0.352 6.676 -0.232 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.820 4.708 0.119 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.095 5.999 1.313 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.174 4.546 1.770 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.348 4.350 -0.884 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.184 4.191 0.678 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.738 5.396 -0.509 1.00 9.13 H new ATOM 92 N LYS A 6 0.843 7.240 3.511 1.00 6.04 N ATOM 93 CA LYS A 6 1.875 7.943 4.209 1.00 6.12 C ATOM 94 C LYS A 6 3.138 7.154 4.161 1.00 6.57 C ATOM 95 O LYS A 6 3.015 5.930 4.162 1.00 5.76 O ATOM 96 CB LYS A 6 1.629 8.043 5.724 1.00 7.45 C ATOM 97 CG LYS A 6 0.452 8.950 6.084 1.00 11.12 C ATOM 98 CD LYS A 6 0.757 10.449 6.116 1.00 14.54 C ATOM 99 CE LYS A 6 -0.020 11.401 7.028 1.00 18.84 C ATOM 100 NZ LYS A 6 0.131 10.973 8.436 1.00 20.55 N ATOM 0 H LYS A 6 0.482 6.435 4.022 1.00 6.04 H new ATOM 0 HA LYS A 6 1.910 8.923 3.733 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.446 7.045 6.123 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.530 8.419 6.208 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.350 8.776 5.367 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.074 8.654 7.063 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.811 10.553 6.373 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.639 10.819 5.097 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.348 12.420 6.905 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.074 11.407 6.750 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.220 11.722 9.066 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.416 10.103 8.595 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.135 10.793 8.638 1.00 20.55 H new ATOM 114 N THR A 7 4.306 7.799 4.328 1.00 7.41 N ATOM 115 CA THR A 7 5.635 7.277 4.412 1.00 7.48 C ATOM 116 C THR A 7 6.048 7.202 5.842 1.00 8.75 C ATOM 117 O THR A 7 5.285 7.549 6.743 1.00 8.58 O ATOM 118 CB THR A 7 6.623 7.928 3.491 1.00 9.61 C ATOM 119 OG1 THR A 7 6.885 9.296 3.767 1.00 11.78 O ATOM 120 CG2 THR A 7 6.148 7.807 2.033 1.00 9.17 C ATOM 0 H THR A 7 4.315 8.815 4.415 1.00 7.41 H new ATOM 0 HA THR A 7 5.626 6.259 4.022 1.00 7.48 H new ATOM 0 HB THR A 7 7.557 7.391 3.657 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.778 9.385 4.161 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.873 8.283 1.373 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.053 6.754 1.768 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.181 8.298 1.923 1.00 9.17 H new ATOM 128 N LEU A 8 7.253 6.708 6.176 1.00 9.84 N ATOM 129 CA LEU A 8 7.625 6.677 7.556 1.00 14.15 C ATOM 130 C LEU A 8 8.033 8.032 8.026 1.00 17.37 C ATOM 131 O LEU A 8 7.694 8.456 9.129 1.00 17.01 O ATOM 132 CB LEU A 8 8.762 5.694 7.881 1.00 16.63 C ATOM 133 CG LEU A 8 9.098 5.472 9.366 1.00 18.88 C ATOM 134 CD1 LEU A 8 7.964 4.690 10.050 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.338 4.603 9.635 1.00 19.31 C ATOM 0 H LEU A 8 7.945 6.344 5.521 1.00 9.84 H new ATOM 0 HA LEU A 8 6.732 6.332 8.077 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.508 4.728 7.444 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.664 6.044 7.379 1.00 16.63 H new ATOM 0 HG LEU A 8 9.260 6.482 9.742 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.210 4.537 11.101 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.035 5.255 9.973 1.00 18.59 H new ATOM 0 HD13 LEU A 8 7.843 3.723 9.561 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.489 4.507 10.710 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.191 3.615 9.200 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.214 5.070 9.186 1.00 19.31 H new ATOM 147 N THR A 9 8.715 8.826 7.182 1.00 18.33 N ATOM 148 CA THR A 9 8.822 10.244 7.330 1.00 19.24 C ATOM 149 C THR A 9 7.486 10.903 7.373 1.00 19.48 C ATOM 150 O THR A 9 7.274 11.800 8.187 1.00 23.14 O ATOM 151 CB THR A 9 9.552 10.981 6.247 1.00 18.97 C ATOM 152 OG1 THR A 9 9.444 10.336 4.986 1.00 20.24 O ATOM 153 CG2 THR A 9 11.016 10.874 6.707 1.00 19.70 C ATOM 0 H THR A 9 9.211 8.467 6.366 1.00 18.33 H new ATOM 0 HA THR A 9 9.387 10.312 8.260 1.00 19.24 H new ATOM 0 HB THR A 9 9.165 11.991 6.114 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.933 10.852 4.312 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.661 11.381 5.989 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.125 11.341 7.686 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.301 9.824 6.772 1.00 19.70 H new ATOM 161 N GLY A 10 6.531 10.414 6.562 1.00 19.43 N ATOM 162 CA GLY A 10 5.178 10.865 6.667 1.00 18.74 C ATOM 163 C GLY A 10 4.637 11.677 5.541 1.00 17.62 C ATOM 164 O GLY A 10 3.847 12.588 5.781 1.00 19.74 O ATOM 0 H GLY A 10 6.693 9.712 5.840 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.540 9.990 6.788 1.00 18.74 H new ATOM 0 HA3 GLY A 10 5.089 11.454 7.580 1.00 18.74 H new ATOM 168 N LYS A 11 5.036 11.438 4.279 1.00 13.56 N ATOM 169 CA LYS A 11 4.630 12.114 3.086 1.00 11.91 C ATOM 170 C LYS A 11 3.316 11.520 2.710 1.00 10.18 C ATOM 171 O LYS A 11 3.230 10.347 2.349 1.00 9.10 O ATOM 172 CB LYS A 11 5.611 11.970 1.911 1.00 13.43 C ATOM 173 CG LYS A 11 5.127 12.690 0.651 1.00 16.69 C ATOM 174 CD LYS A 11 6.037 12.377 -0.538 1.00 17.92 C ATOM 175 CE LYS A 11 7.522 12.739 -0.461 1.00 20.81 C ATOM 176 NZ LYS A 11 8.198 12.491 -1.754 1.00 21.93 N ATOM 0 H LYS A 11 5.709 10.698 4.077 1.00 13.56 H new ATOM 0 HA LYS A 11 4.585 13.184 3.288 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.583 12.369 2.202 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.754 10.912 1.689 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.106 12.386 0.423 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.108 13.766 0.826 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.971 11.306 -0.728 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.622 12.882 -1.410 1.00 17.92 H new ATOM 0 HE2 LYS A 11 7.630 13.788 -0.186 1.00 20.81 H new ATOM 0 HE3 LYS A 11 8.002 12.153 0.322 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 9.036 13.102 -1.830 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 8.490 11.494 -1.807 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 7.543 12.702 -2.534 1.00 21.93 H new ATOM 190 N THR A 12 2.351 12.456 2.700 1.00 9.63 N ATOM 191 CA THR A 12 1.047 12.201 2.170 1.00 9.85 C ATOM 192 C THR A 12 0.898 12.298 0.691 1.00 11.66 C ATOM 193 O THR A 12 0.811 13.368 0.091 1.00 12.33 O ATOM 194 CB THR A 12 -0.068 13.081 2.654 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.018 13.240 4.064 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.353 12.252 2.495 1.00 9.63 C ATOM 0 H THR A 12 2.476 13.401 3.064 1.00 9.63 H new ATOM 0 HA THR A 12 0.963 11.179 2.539 1.00 9.85 H new ATOM 0 HB THR A 12 -0.014 14.031 2.122 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.754 13.819 4.354 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.208 12.838 2.832 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.486 11.985 1.447 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.277 11.344 3.094 1.00 9.63 H new ATOM 204 N ILE A 13 0.810 11.122 0.044 1.00 10.42 N ATOM 205 CA ILE A 13 0.553 10.982 -1.356 1.00 11.84 C ATOM 206 C ILE A 13 -0.866 10.632 -1.645 1.00 10.55 C ATOM 207 O ILE A 13 -1.513 9.974 -0.832 1.00 11.92 O ATOM 208 CB ILE A 13 1.588 10.106 -1.998 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.454 8.645 -1.538 1.00 14.87 C ATOM 210 CG2 ILE A 13 2.974 10.702 -1.696 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.431 7.752 -2.301 1.00 16.46 C ATOM 0 H ILE A 13 0.923 10.227 0.520 1.00 10.42 H new ATOM 0 HA ILE A 13 0.665 11.954 -1.837 1.00 11.84 H new ATOM 0 HB ILE A 13 1.443 10.081 -3.078 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.648 8.575 -0.468 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.433 8.299 -1.700 1.00 14.87 H new ATOM 0 HG21 ILE A 13 3.744 10.081 -2.153 1.00 17.08 H new ATOM 0 HG22 ILE A 13 3.032 11.712 -2.103 1.00 17.08 H new ATOM 0 HG23 ILE A 13 3.128 10.736 -0.618 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.322 6.722 -1.963 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.217 7.808 -3.368 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.451 8.089 -2.117 1.00 16.46 H new ATOM 223 N THR A 14 -1.435 11.085 -2.776 1.00 9.39 N ATOM 224 CA THR A 14 -2.834 10.919 -3.025 1.00 9.63 C ATOM 225 C THR A 14 -2.908 9.940 -4.147 1.00 11.20 C ATOM 226 O THR A 14 -2.760 10.285 -5.318 1.00 11.63 O ATOM 227 CB THR A 14 -3.521 12.191 -3.425 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.179 13.284 -2.585 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.053 12.133 -3.300 1.00 11.66 C ATOM 0 H THR A 14 -0.927 11.566 -3.518 1.00 9.39 H new ATOM 0 HA THR A 14 -3.339 10.589 -2.117 1.00 9.63 H new ATOM 0 HB THR A 14 -3.194 12.319 -4.457 1.00 10.38 H new ATOM 0 HG1 THR A 14 -3.650 14.089 -2.887 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.479 13.088 -3.606 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.441 11.340 -3.940 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.326 11.929 -2.265 1.00 11.66 H new ATOM 237 N LEU A 15 -3.163 8.638 -3.926 1.00 8.29 N ATOM 238 CA LEU A 15 -3.260 7.658 -4.963 1.00 9.03 C ATOM 239 C LEU A 15 -4.686 7.424 -5.325 1.00 8.59 C ATOM 240 O LEU A 15 -5.439 6.851 -4.539 1.00 7.79 O ATOM 241 CB LEU A 15 -2.691 6.293 -4.542 1.00 11.08 C ATOM 242 CG LEU A 15 -1.162 6.303 -4.378 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.727 4.885 -3.969 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.360 6.651 -5.644 1.00 15.88 C ATOM 0 H LEU A 15 -3.307 8.254 -2.992 1.00 8.29 H new ATOM 0 HA LEU A 15 -2.685 8.056 -5.799 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.150 5.989 -3.601 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -2.966 5.546 -5.286 1.00 11.08 H new ATOM 0 HG LEU A 15 -0.951 7.080 -3.643 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.356 4.858 -3.844 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.207 4.614 -3.029 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.021 4.177 -4.744 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.706 6.629 -5.417 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -0.579 5.923 -6.425 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -0.638 7.647 -5.988 1.00 15.88 H new ATOM 256 N GLU A 16 -5.080 7.692 -6.583 1.00 11.04 N ATOM 257 CA GLU A 16 -6.317 7.235 -7.137 1.00 11.50 C ATOM 258 C GLU A 16 -6.138 5.819 -7.567 1.00 10.13 C ATOM 259 O GLU A 16 -5.277 5.475 -8.375 1.00 9.83 O ATOM 260 CB GLU A 16 -6.677 8.044 -8.395 1.00 17.22 C ATOM 261 CG GLU A 16 -8.151 7.813 -8.732 1.00 23.33 C ATOM 262 CD GLU A 16 -8.671 8.908 -9.653 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.207 9.037 -10.817 1.00 28.86 O ATOM 264 OE2 GLU A 16 -9.715 9.496 -9.263 1.00 28.90 O ATOM 0 H GLU A 16 -4.521 8.243 -7.234 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.100 7.344 -6.387 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.491 9.105 -8.226 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -6.048 7.739 -9.231 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.272 6.841 -9.210 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.740 7.792 -7.815 1.00 23.33 H new ATOM 271 N VAL A 17 -7.052 4.941 -7.117 1.00 8.99 N ATOM 272 CA VAL A 17 -7.060 3.535 -7.376 1.00 8.85 C ATOM 273 C VAL A 17 -8.509 3.188 -7.409 1.00 8.04 C ATOM 274 O VAL A 17 -9.363 3.897 -6.880 1.00 8.99 O ATOM 275 CB VAL A 17 -6.337 2.701 -6.361 1.00 9.78 C ATOM 276 CG1 VAL A 17 -4.821 2.947 -6.441 1.00 12.05 C ATOM 277 CG2 VAL A 17 -6.719 3.106 -4.927 1.00 10.54 C ATOM 0 H VAL A 17 -7.836 5.233 -6.534 1.00 8.99 H new ATOM 0 HA VAL A 17 -6.524 3.320 -8.301 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.607 1.667 -6.576 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.313 2.333 -5.697 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -4.462 2.683 -7.436 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -4.612 3.999 -6.247 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.177 2.482 -4.216 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.460 4.152 -4.763 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -7.791 2.971 -4.784 1.00 10.54 H new ATOM 287 N GLU A 18 -8.811 1.996 -7.955 1.00 7.29 N ATOM 288 CA GLU A 18 -10.110 1.399 -7.938 1.00 7.08 C ATOM 289 C GLU A 18 -10.120 0.281 -6.953 1.00 6.45 C ATOM 290 O GLU A 18 -9.131 -0.451 -6.945 1.00 5.28 O ATOM 291 CB GLU A 18 -10.455 0.768 -9.298 1.00 10.28 C ATOM 292 CG GLU A 18 -10.911 1.753 -10.377 1.00 12.65 C ATOM 293 CD GLU A 18 -12.229 2.367 -9.928 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.166 1.564 -9.671 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.294 3.601 -9.680 1.00 14.33 O ATOM 0 H GLU A 18 -8.115 1.422 -8.431 1.00 7.29 H new ATOM 0 HA GLU A 18 -10.825 2.183 -7.690 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -9.579 0.232 -9.664 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.241 0.028 -9.148 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -10.160 2.529 -10.526 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.035 1.242 -11.332 1.00 12.65 H new ATOM 302 N PRO A 19 -11.109 0.004 -6.156 1.00 7.24 N ATOM 303 CA PRO A 19 -10.956 -0.901 -5.054 1.00 7.07 C ATOM 304 C PRO A 19 -11.077 -2.331 -5.453 1.00 6.65 C ATOM 305 O PRO A 19 -10.864 -3.255 -4.670 1.00 6.37 O ATOM 306 CB PRO A 19 -12.089 -0.479 -4.122 1.00 7.61 C ATOM 307 CG PRO A 19 -13.161 0.127 -5.042 1.00 8.16 C ATOM 308 CD PRO A 19 -12.220 0.923 -5.960 1.00 7.49 C ATOM 0 HA PRO A 19 -9.966 -0.845 -4.601 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.482 -1.332 -3.568 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.744 0.248 -3.387 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.741 -0.626 -5.575 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.872 0.758 -4.510 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.700 1.184 -6.903 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -11.897 1.856 -5.498 1.00 7.49 H new ATOM 316 N SER A 20 -11.425 -2.546 -6.735 1.00 6.80 N ATOM 317 CA SER A 20 -11.383 -3.829 -7.365 1.00 6.28 C ATOM 318 C SER A 20 -9.990 -4.319 -7.568 1.00 8.45 C ATOM 319 O SER A 20 -9.783 -5.491 -7.879 1.00 7.26 O ATOM 320 CB SER A 20 -12.212 -3.940 -8.656 1.00 8.57 C ATOM 321 OG SER A 20 -11.888 -2.960 -9.631 1.00 11.13 O ATOM 0 H SER A 20 -11.746 -1.801 -7.353 1.00 6.80 H new ATOM 0 HA SER A 20 -11.872 -4.492 -6.651 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.065 -4.930 -9.087 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.270 -3.855 -8.406 1.00 8.57 H new ATOM 0 HG SER A 20 -12.449 -3.089 -10.424 1.00 11.13 H new ATOM 327 N ASP A 21 -9.060 -3.353 -7.668 1.00 7.50 N ATOM 328 CA ASP A 21 -7.673 -3.691 -7.756 1.00 7.70 C ATOM 329 C ASP A 21 -6.990 -4.126 -6.506 1.00 7.08 C ATOM 330 O ASP A 21 -7.528 -4.202 -5.403 1.00 8.11 O ATOM 331 CB ASP A 21 -6.949 -2.518 -8.437 1.00 11.00 C ATOM 332 CG ASP A 21 -7.349 -2.386 -9.899 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.147 -3.331 -10.707 1.00 14.36 O ATOM 334 OD2 ASP A 21 -7.762 -1.276 -10.331 1.00 18.03 O ATOM 0 H ASP A 21 -9.263 -2.354 -7.688 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.621 -4.605 -8.348 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.181 -1.592 -7.911 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.871 -2.664 -8.366 1.00 11.00 H new ATOM 339 N THR A 22 -5.694 -4.478 -6.596 1.00 5.37 N ATOM 340 CA THR A 22 -5.007 -5.186 -5.561 1.00 6.01 C ATOM 341 C THR A 22 -4.058 -4.302 -4.828 1.00 8.01 C ATOM 342 O THR A 22 -3.763 -3.181 -5.238 1.00 8.11 O ATOM 343 CB THR A 22 -4.178 -6.339 -6.043 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.447 -5.962 -7.201 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.171 -7.454 -6.411 1.00 9.65 C ATOM 0 H THR A 22 -5.111 -4.266 -7.406 1.00 5.37 H new ATOM 0 HA THR A 22 -5.817 -5.551 -4.929 1.00 6.01 H new ATOM 0 HB THR A 22 -3.468 -6.660 -5.281 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.034 -6.756 -7.600 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.623 -8.325 -6.771 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.752 -7.729 -5.531 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.843 -7.100 -7.193 1.00 9.65 H new ATOM 353 N ILE A 23 -3.335 -4.783 -3.800 1.00 8.32 N ATOM 354 CA ILE A 23 -2.235 -4.125 -3.166 1.00 9.92 C ATOM 355 C ILE A 23 -1.010 -4.030 -4.009 1.00 10.01 C ATOM 356 O ILE A 23 -0.285 -3.037 -4.026 1.00 8.71 O ATOM 357 CB ILE A 23 -2.062 -4.740 -1.809 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.093 -4.370 -0.729 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.635 -4.551 -1.268 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.947 -2.953 -0.175 1.00 12.30 C ATOM 0 H ILE A 23 -3.534 -5.693 -3.385 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.456 -3.066 -3.029 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.256 -5.793 -2.012 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -4.094 -4.483 -1.146 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -3.009 -5.079 0.094 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.555 -5.012 -0.283 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.077 -5.020 -1.947 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.414 -3.487 -1.189 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.713 -2.777 0.580 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.961 -2.838 0.275 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.063 -2.232 -0.984 1.00 12.30 H new ATOM 372 N GLU A 24 -0.789 -5.087 -4.811 1.00 9.54 N ATOM 373 CA GLU A 24 0.157 -5.107 -5.883 1.00 11.81 C ATOM 374 C GLU A 24 0.020 -3.979 -6.847 1.00 11.14 C ATOM 375 O GLU A 24 1.049 -3.385 -7.165 1.00 10.62 O ATOM 376 CB GLU A 24 0.151 -6.440 -6.650 1.00 19.24 C ATOM 377 CG GLU A 24 1.245 -6.589 -7.709 1.00 27.76 C ATOM 378 CD GLU A 24 1.075 -7.812 -8.599 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.326 -8.970 -8.172 1.00 36.51 O ATOM 380 OE2 GLU A 24 0.817 -7.604 -9.814 1.00 34.80 O ATOM 0 H GLU A 24 -1.293 -5.968 -4.707 1.00 9.54 H new ATOM 0 HA GLU A 24 1.117 -4.986 -5.381 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.250 -7.254 -5.932 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.819 -6.558 -7.134 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.258 -5.696 -8.333 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.214 -6.644 -7.212 1.00 27.76 H new ATOM 387 N ASN A 25 -1.198 -3.619 -7.291 1.00 9.43 N ATOM 388 CA ASN A 25 -1.534 -2.388 -7.935 1.00 10.96 C ATOM 389 C ASN A 25 -1.114 -1.165 -7.194 1.00 9.68 C ATOM 390 O ASN A 25 -0.406 -0.389 -7.833 1.00 9.33 O ATOM 391 CB ASN A 25 -3.036 -2.241 -8.233 1.00 16.78 C ATOM 392 CG ASN A 25 -3.435 -1.098 -9.155 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.190 -0.224 -8.731 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.868 -1.180 -10.389 1.00 24.70 N ATOM 0 H ASN A 25 -2.005 -4.234 -7.192 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.968 -2.456 -8.864 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.390 -3.174 -8.672 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.561 -2.115 -7.286 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.056 -0.459 -11.086 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -2.255 -1.962 -10.618 1.00 24.70 H new ATOM 401 N VAL A 26 -1.384 -0.993 -5.887 1.00 6.52 N ATOM 402 CA VAL A 26 -1.070 0.171 -5.118 1.00 5.53 C ATOM 403 C VAL A 26 0.409 0.334 -5.050 1.00 4.42 C ATOM 404 O VAL A 26 0.883 1.426 -5.359 1.00 3.40 O ATOM 405 CB VAL A 26 -1.676 0.044 -3.752 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.122 1.177 -2.872 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.214 0.023 -3.762 1.00 8.12 C ATOM 0 H VAL A 26 -1.851 -1.712 -5.334 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.486 1.061 -5.590 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.394 -0.924 -3.338 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.550 1.104 -1.872 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.037 1.092 -2.809 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.385 2.140 -3.310 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.583 -0.071 -2.741 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.588 0.949 -4.199 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.562 -0.824 -4.353 1.00 8.12 H new ATOM 417 N LYS A 27 1.127 -0.780 -4.821 1.00 2.64 N ATOM 418 CA LYS A 27 2.556 -0.812 -4.875 1.00 4.14 C ATOM 419 C LYS A 27 3.198 -0.391 -6.152 1.00 5.58 C ATOM 420 O LYS A 27 4.211 0.305 -6.108 1.00 4.11 O ATOM 421 CB LYS A 27 3.079 -2.185 -4.422 1.00 3.97 C ATOM 422 CG LYS A 27 2.739 -2.490 -2.961 1.00 7.45 C ATOM 423 CD LYS A 27 3.369 -3.821 -2.546 1.00 9.02 C ATOM 424 CE LYS A 27 3.044 -4.123 -1.081 1.00 12.90 C ATOM 425 NZ LYS A 27 3.483 -5.505 -0.785 1.00 15.47 N ATOM 0 H LYS A 27 0.705 -1.680 -4.593 1.00 2.64 H new ATOM 0 HA LYS A 27 2.859 -0.031 -4.178 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.654 -2.960 -5.060 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.160 -2.220 -4.555 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.105 -1.689 -2.319 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.658 -2.534 -2.832 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.995 -4.623 -3.182 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.449 -3.780 -2.686 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.551 -3.415 -0.425 1.00 12.90 H new ATOM 0 HE3 LYS A 27 1.975 -4.017 -0.899 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 2.883 -5.907 -0.037 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.402 -6.086 -1.643 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.473 -5.494 -0.467 1.00 15.47 H new ATOM 439 N ALA A 28 2.602 -0.684 -7.322 1.00 6.61 N ATOM 440 CA ALA A 28 3.011 -0.177 -8.594 1.00 7.74 C ATOM 441 C ALA A 28 2.772 1.271 -8.853 1.00 9.17 C ATOM 442 O ALA A 28 3.423 2.006 -9.594 1.00 11.45 O ATOM 443 CB ALA A 28 2.390 -0.972 -9.755 1.00 7.68 C ATOM 0 H ALA A 28 1.795 -1.305 -7.383 1.00 6.61 H new ATOM 0 HA ALA A 28 4.092 -0.304 -8.545 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.727 -0.554 -10.704 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.699 -2.015 -9.688 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.303 -0.911 -9.697 1.00 7.68 H new ATOM 449 N LYS A 29 1.751 1.748 -8.118 1.00 8.96 N ATOM 450 CA LYS A 29 1.492 3.151 -8.216 1.00 7.90 C ATOM 451 C LYS A 29 2.498 3.953 -7.464 1.00 6.92 C ATOM 452 O LYS A 29 2.809 5.094 -7.801 1.00 6.87 O ATOM 453 CB LYS A 29 0.089 3.638 -7.815 1.00 10.28 C ATOM 454 CG LYS A 29 -1.123 2.997 -8.493 1.00 14.94 C ATOM 455 CD LYS A 29 -1.495 3.241 -9.957 1.00 19.69 C ATOM 456 CE LYS A 29 -2.877 2.627 -10.187 1.00 22.63 C ATOM 457 NZ LYS A 29 -2.961 2.486 -11.658 1.00 24.98 N ATOM 0 H LYS A 29 1.144 1.210 -7.499 1.00 8.96 H new ATOM 0 HA LYS A 29 1.564 3.314 -9.291 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.018 3.495 -6.740 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.044 4.711 -8.000 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.003 1.919 -8.382 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.993 3.284 -7.903 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.508 4.309 -10.177 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -0.759 2.788 -10.621 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.975 1.664 -9.687 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.669 3.269 -9.801 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.879 2.071 -11.915 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -2.868 3.422 -12.102 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -2.195 1.866 -11.992 1.00 24.98 H new ATOM 471 N ILE A 30 3.124 3.414 -6.402 1.00 4.57 N ATOM 472 CA ILE A 30 4.127 4.001 -5.568 1.00 5.58 C ATOM 473 C ILE A 30 5.435 3.882 -6.271 1.00 7.26 C ATOM 474 O ILE A 30 6.263 4.781 -6.128 1.00 9.46 O ATOM 475 CB ILE A 30 4.198 3.386 -4.202 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.894 3.733 -3.464 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.445 3.794 -3.400 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.643 2.847 -2.244 1.00 2.00 C ATOM 0 H ILE A 30 2.901 2.466 -6.098 1.00 4.57 H new ATOM 0 HA ILE A 30 3.867 5.046 -5.401 1.00 5.58 H new ATOM 0 HB ILE A 30 4.299 2.306 -4.311 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.929 4.776 -3.148 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.056 3.637 -4.154 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.425 3.309 -2.424 1.00 2.78 H new ATOM 0 HG22 ILE A 30 6.341 3.487 -3.939 1.00 2.78 H new ATOM 0 HG23 ILE A 30 5.455 4.876 -3.268 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.708 3.141 -1.767 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.578 1.805 -2.558 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.464 2.962 -1.536 1.00 2.00 H new ATOM 490 N GLN A 31 5.655 2.753 -6.968 1.00 7.06 N ATOM 491 CA GLN A 31 6.832 2.400 -7.699 1.00 8.67 C ATOM 492 C GLN A 31 6.998 3.391 -8.800 1.00 10.90 C ATOM 493 O GLN A 31 8.040 4.043 -8.765 1.00 9.63 O ATOM 494 CB GLN A 31 6.760 0.931 -8.148 1.00 9.12 C ATOM 495 CG GLN A 31 7.996 0.260 -8.752 1.00 10.76 C ATOM 496 CD GLN A 31 8.530 0.894 -10.028 1.00 13.78 C ATOM 497 OE1 GLN A 31 9.412 1.730 -9.842 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.073 0.491 -11.244 1.00 14.76 N ATOM 0 H GLN A 31 4.944 2.023 -7.024 1.00 7.06 H new ATOM 0 HA GLN A 31 7.730 2.452 -7.084 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.459 0.341 -7.282 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.957 0.854 -8.881 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.790 0.263 -8.006 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.757 -0.783 -8.958 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.335 -0.211 -11.305 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.468 0.891 -12.095 1.00 14.76 H new ATOM 507 N ASP A 32 5.958 3.614 -9.623 1.00 10.93 N ATOM 508 CA ASP A 32 5.823 4.592 -10.657 1.00 14.01 C ATOM 509 C ASP A 32 6.103 5.982 -10.200 1.00 14.04 C ATOM 510 O ASP A 32 6.779 6.758 -10.873 1.00 13.39 O ATOM 511 CB ASP A 32 4.396 4.466 -11.217 1.00 18.01 C ATOM 512 CG ASP A 32 4.353 4.681 -12.724 1.00 24.33 C ATOM 513 OD1 ASP A 32 5.314 4.281 -13.433 1.00 25.17 O ATOM 514 OD2 ASP A 32 3.290 5.226 -13.123 1.00 26.29 O ATOM 0 H ASP A 32 5.117 3.041 -9.552 1.00 10.93 H new ATOM 0 HA ASP A 32 6.570 4.399 -11.427 1.00 14.01 H new ATOM 0 HB2 ASP A 32 4.000 3.479 -10.980 1.00 18.01 H new ATOM 0 HB3 ASP A 32 3.749 5.195 -10.728 1.00 18.01 H new ATOM 519 N LYS A 33 5.562 6.395 -9.040 1.00 14.22 N ATOM 520 CA LYS A 33 5.677 7.617 -8.306 1.00 14.00 C ATOM 521 C LYS A 33 6.989 7.748 -7.612 1.00 12.37 C ATOM 522 O LYS A 33 7.899 8.290 -8.236 1.00 12.17 O ATOM 523 CB LYS A 33 4.539 7.739 -7.279 1.00 18.62 C ATOM 524 CG LYS A 33 3.246 8.084 -8.020 1.00 24.00 C ATOM 525 CD LYS A 33 3.216 9.581 -8.337 1.00 27.61 C ATOM 526 CE LYS A 33 2.185 10.036 -9.372 1.00 27.64 C ATOM 527 NZ LYS A 33 0.831 9.830 -8.811 1.00 30.06 N ATOM 0 H LYS A 33 4.941 5.759 -8.540 1.00 14.22 H new ATOM 0 HA LYS A 33 5.606 8.424 -9.035 1.00 14.00 H new ATOM 0 HB2 LYS A 33 4.423 6.804 -6.731 1.00 18.62 H new ATOM 0 HB3 LYS A 33 4.772 8.511 -6.546 1.00 18.62 H new ATOM 0 HG2 LYS A 33 3.179 7.506 -8.942 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.383 7.814 -7.411 1.00 24.00 H new ATOM 0 HD2 LYS A 33 3.031 10.123 -7.410 1.00 27.61 H new ATOM 0 HD3 LYS A 33 4.205 9.876 -8.687 1.00 27.61 H new ATOM 0 HE2 LYS A 33 2.336 11.087 -9.620 1.00 27.64 H new ATOM 0 HE3 LYS A 33 2.302 9.470 -10.296 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.118 10.135 -9.504 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.694 8.822 -8.595 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.728 10.388 -7.939 1.00 30.06 H new ATOM 541 N GLU A 34 7.153 7.405 -6.322 1.00 10.11 N ATOM 542 CA GLU A 34 8.233 7.800 -5.472 1.00 10.07 C ATOM 543 C GLU A 34 9.502 7.118 -5.851 1.00 9.32 C ATOM 544 O GLU A 34 10.606 7.492 -5.458 1.00 11.61 O ATOM 545 CB GLU A 34 7.980 7.383 -4.014 1.00 14.77 C ATOM 546 CG GLU A 34 6.877 8.247 -3.398 1.00 18.75 C ATOM 547 CD GLU A 34 7.417 9.649 -3.156 1.00 22.28 C ATOM 548 OE1 GLU A 34 8.457 9.741 -2.451 1.00 21.95 O ATOM 549 OE2 GLU A 34 6.880 10.628 -3.740 1.00 25.19 O ATOM 0 H GLU A 34 6.481 6.808 -5.839 1.00 10.11 H new ATOM 0 HA GLU A 34 8.306 8.882 -5.579 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.693 6.332 -3.974 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.898 7.485 -3.435 1.00 14.77 H new ATOM 0 HG2 GLU A 34 6.015 8.286 -4.064 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.536 7.809 -2.460 1.00 18.75 H new ATOM 556 N GLY A 35 9.422 6.127 -6.757 1.00 7.22 N ATOM 557 CA GLY A 35 10.574 5.402 -7.197 1.00 6.29 C ATOM 558 C GLY A 35 11.125 4.375 -6.269 1.00 6.93 C ATOM 559 O GLY A 35 12.335 4.359 -6.044 1.00 7.41 O ATOM 0 H GLY A 35 8.549 5.825 -7.189 1.00 7.22 H new ATOM 0 HA2 GLY A 35 10.325 4.910 -8.137 1.00 6.29 H new ATOM 0 HA3 GLY A 35 11.364 6.121 -7.413 1.00 6.29 H new ATOM 563 N ILE A 36 10.277 3.447 -5.792 1.00 5.86 N ATOM 564 CA ILE A 36 10.584 2.508 -4.758 1.00 6.07 C ATOM 565 C ILE A 36 10.260 1.161 -5.306 1.00 6.36 C ATOM 566 O ILE A 36 9.060 0.973 -5.499 1.00 6.18 O ATOM 567 CB ILE A 36 9.879 2.726 -3.452 1.00 7.47 C ATOM 568 CG1 ILE A 36 10.229 4.066 -2.784 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.263 1.556 -2.530 1.00 7.36 C ATOM 570 CD1 ILE A 36 9.213 4.541 -1.746 1.00 9.49 C ATOM 0 H ILE A 36 9.326 3.347 -6.147 1.00 5.86 H new ATOM 0 HA ILE A 36 11.637 2.627 -4.501 1.00 6.07 H new ATOM 0 HB ILE A 36 8.806 2.765 -3.637 1.00 7.47 H new ATOM 0 HG12 ILE A 36 11.204 3.975 -2.305 1.00 8.52 H new ATOM 0 HG13 ILE A 36 10.324 4.829 -3.557 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.770 1.676 -1.565 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.948 0.616 -2.984 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.343 1.546 -2.386 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.539 5.493 -1.326 1.00 9.49 H new ATOM 0 HD12 ILE A 36 8.240 4.668 -2.221 1.00 9.49 H new ATOM 0 HD13 ILE A 36 9.134 3.801 -0.949 1.00 9.49 H new ATOM 582 N PRO A 37 11.070 0.198 -5.631 1.00 8.65 N ATOM 583 CA PRO A 37 10.677 -1.058 -6.201 1.00 9.18 C ATOM 584 C PRO A 37 9.735 -1.792 -5.310 1.00 9.85 C ATOM 585 O PRO A 37 9.864 -1.719 -4.089 1.00 8.51 O ATOM 586 CB PRO A 37 11.983 -1.787 -6.508 1.00 11.42 C ATOM 587 CG PRO A 37 13.086 -0.717 -6.529 1.00 9.27 C ATOM 588 CD PRO A 37 12.518 0.302 -5.529 1.00 8.33 C ATOM 0 HA PRO A 37 10.102 -0.949 -7.120 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.191 -2.544 -5.752 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.924 -2.302 -7.467 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.051 -1.112 -6.213 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.227 -0.288 -7.521 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.855 0.084 -4.516 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.855 1.311 -5.766 1.00 8.33 H new ATOM 596 N PRO A 38 8.827 -2.530 -5.877 1.00 8.71 N ATOM 597 CA PRO A 38 7.661 -2.961 -5.162 1.00 9.08 C ATOM 598 C PRO A 38 7.946 -4.058 -4.194 1.00 9.28 C ATOM 599 O PRO A 38 7.090 -4.338 -3.357 1.00 6.50 O ATOM 600 CB PRO A 38 6.786 -3.557 -6.262 1.00 10.31 C ATOM 601 CG PRO A 38 7.826 -4.209 -7.187 1.00 10.81 C ATOM 602 CD PRO A 38 8.953 -3.164 -7.180 1.00 12.00 C ATOM 0 HA PRO A 38 7.231 -2.137 -4.593 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.077 -4.286 -5.868 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.204 -2.793 -6.778 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.161 -5.175 -6.808 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.432 -4.379 -8.189 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.931 -3.629 -7.306 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.836 -2.443 -7.989 1.00 12.00 H new ATOM 610 N ASP A 39 9.153 -4.651 -4.179 1.00 11.20 N ATOM 611 CA ASP A 39 9.487 -5.784 -3.374 1.00 14.96 C ATOM 612 C ASP A 39 9.685 -5.496 -1.926 1.00 13.99 C ATOM 613 O ASP A 39 9.268 -6.210 -1.016 1.00 13.75 O ATOM 614 CB ASP A 39 10.833 -6.303 -3.905 1.00 24.16 C ATOM 615 CG ASP A 39 10.747 -7.038 -5.236 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.071 -8.093 -5.367 1.00 35.55 O ATOM 617 OD2 ASP A 39 11.372 -6.564 -6.222 1.00 34.22 O ATOM 0 H ASP A 39 9.930 -4.326 -4.754 1.00 11.20 H new ATOM 0 HA ASP A 39 8.653 -6.482 -3.442 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.515 -5.460 -4.014 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.268 -6.972 -3.163 1.00 24.16 H new ATOM 622 N GLN A 40 10.337 -4.349 -1.662 1.00 11.60 N ATOM 623 CA GLN A 40 10.616 -3.650 -0.446 1.00 10.76 C ATOM 624 C GLN A 40 9.421 -3.086 0.242 1.00 8.01 C ATOM 625 O GLN A 40 9.508 -2.832 1.443 1.00 8.96 O ATOM 626 CB GLN A 40 11.573 -2.476 -0.708 1.00 11.14 C ATOM 627 CG GLN A 40 12.792 -2.877 -1.542 1.00 14.85 C ATOM 628 CD GLN A 40 13.790 -1.743 -1.725 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.165 -1.488 -2.868 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.290 -1.253 -0.558 1.00 18.16 N ATOM 0 H GLN A 40 10.734 -3.829 -2.445 1.00 11.60 H new ATOM 0 HA GLN A 40 11.051 -4.409 0.203 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.033 -1.681 -1.222 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.909 -2.068 0.245 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.292 -3.719 -1.063 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.458 -3.220 -2.521 1.00 14.85 H new ATOM 0 HE21 GLN A 40 13.887 -1.546 0.332 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.068 -0.593 -0.574 1.00 18.16 H new ATOM 639 N GLN A 41 8.343 -2.743 -0.485 1.00 6.52 N ATOM 640 CA GLN A 41 7.247 -2.008 0.065 1.00 3.87 C ATOM 641 C GLN A 41 6.414 -2.774 1.034 1.00 4.79 C ATOM 642 O GLN A 41 5.767 -3.790 0.785 1.00 6.34 O ATOM 643 CB GLN A 41 6.346 -1.480 -1.065 1.00 4.20 C ATOM 644 CG GLN A 41 7.092 -0.517 -1.991 1.00 3.20 C ATOM 645 CD GLN A 41 6.191 0.192 -2.993 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.037 0.505 -2.704 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.648 0.408 -4.255 1.00 7.13 N ATOM 0 H GLN A 41 8.230 -2.980 -1.471 1.00 6.52 H new ATOM 0 HA GLN A 41 7.699 -1.189 0.625 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.964 -2.319 -1.646 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.483 -0.973 -0.633 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.606 0.230 -1.386 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.859 -1.070 -2.533 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.604 0.151 -4.502 1.00 7.13 H new ATOM 0 HE22 GLN A 41 6.035 0.827 -4.955 1.00 7.13 H new ATOM 656 N ARG A 42 6.375 -2.306 2.294 1.00 5.73 N ATOM 657 CA ARG A 42 5.595 -2.837 3.369 1.00 6.97 C ATOM 658 C ARG A 42 4.542 -1.835 3.696 1.00 7.15 C ATOM 659 O ARG A 42 4.708 -0.856 4.421 1.00 7.33 O ATOM 660 CB ARG A 42 6.434 -3.164 4.615 1.00 13.23 C ATOM 661 CG ARG A 42 7.513 -4.244 4.513 1.00 21.27 C ATOM 662 CD ARG A 42 8.203 -4.533 5.848 1.00 26.14 C ATOM 663 NE ARG A 42 7.174 -4.924 6.853 1.00 32.26 N ATOM 664 CZ ARG A 42 7.330 -4.985 8.208 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.361 -4.383 8.868 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.441 -5.696 8.961 1.00 36.39 N ATOM 0 H ARG A 42 6.928 -1.499 2.581 1.00 5.73 H new ATOM 0 HA ARG A 42 5.157 -3.784 3.052 1.00 6.97 H new ATOM 0 HB2 ARG A 42 6.918 -2.243 4.938 1.00 13.23 H new ATOM 0 HB3 ARG A 42 5.747 -3.458 5.408 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.064 -5.163 4.137 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.261 -3.933 3.784 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.935 -5.332 5.728 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.746 -3.652 6.189 1.00 26.14 H new ATOM 0 HE ARG A 42 6.254 -5.173 6.489 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.062 -3.856 8.347 1.00 35.30 H new ATOM 0 HH12 ARG A 42 8.431 -4.460 9.883 1.00 35.30 H new ATOM 0 HH21 ARG A 42 5.664 -6.179 8.511 1.00 36.39 H new ATOM 0 HH22 ARG A 42 6.554 -5.744 9.974 1.00 36.39 H new ATOM 680 N LEU A 43 3.365 -2.142 3.121 1.00 4.65 N ATOM 681 CA LEU A 43 2.176 -1.378 3.340 1.00 3.51 C ATOM 682 C LEU A 43 1.389 -1.906 4.490 1.00 5.56 C ATOM 683 O LEU A 43 0.984 -3.066 4.549 1.00 4.19 O ATOM 684 CB LEU A 43 1.218 -1.350 2.138 1.00 3.74 C ATOM 685 CG LEU A 43 1.637 -0.441 0.969 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.852 -0.825 -0.297 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.350 1.043 1.253 1.00 9.55 C ATOM 0 H LEU A 43 3.237 -2.935 2.493 1.00 4.65 H new ATOM 0 HA LEU A 43 2.546 -0.370 3.529 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.108 -2.367 1.761 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.236 -1.031 2.487 1.00 3.74 H new ATOM 0 HG LEU A 43 2.710 -0.579 0.835 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.152 -0.178 -1.122 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.062 -1.863 -0.555 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.216 -0.706 -0.113 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.663 1.644 0.399 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.282 1.181 1.422 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.901 1.357 2.139 1.00 9.55 H new ATOM 699 N ILE A 44 1.176 -0.998 5.459 1.00 4.58 N ATOM 700 CA ILE A 44 0.490 -1.249 6.688 1.00 5.55 C ATOM 701 C ILE A 44 -0.801 -0.506 6.724 1.00 5.46 C ATOM 702 O ILE A 44 -0.962 0.621 6.257 1.00 6.04 O ATOM 703 CB ILE A 44 1.383 -0.829 7.818 1.00 6.80 C ATOM 704 CG1 ILE A 44 2.877 -1.178 7.707 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.786 -1.291 9.158 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.282 -2.648 7.607 1.00 13.90 C ATOM 0 H ILE A 44 1.501 -0.034 5.380 1.00 4.58 H new ATOM 0 HA ILE A 44 0.258 -2.310 6.779 1.00 5.55 H new ATOM 0 HB ILE A 44 1.399 0.259 7.756 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.272 -0.666 6.829 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.381 -0.755 8.576 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.440 -0.982 9.973 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.198 -0.842 9.292 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.692 -2.377 9.159 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.367 -2.722 7.535 1.00 13.90 H new ATOM 0 HD12 ILE A 44 2.939 -3.181 8.494 1.00 13.90 H new ATOM 0 HD13 ILE A 44 2.829 -3.091 6.720 1.00 13.90 H new ATOM 718 N PHE A 45 -1.833 -1.116 7.333 1.00 6.75 N ATOM 719 CA PHE A 45 -3.031 -0.509 7.824 1.00 4.70 C ATOM 720 C PHE A 45 -3.152 -0.837 9.273 1.00 6.34 C ATOM 721 O PHE A 45 -3.375 -1.951 9.743 1.00 5.45 O ATOM 722 CB PHE A 45 -4.290 -0.970 7.070 1.00 5.51 C ATOM 723 CG PHE A 45 -5.463 -0.168 7.516 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.712 1.061 6.952 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.186 -0.585 8.609 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.642 1.908 7.508 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.120 0.272 9.141 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.338 1.530 8.632 1.00 6.84 C ATOM 0 H PHE A 45 -1.827 -2.123 7.495 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.960 0.567 7.666 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -4.145 -0.854 5.996 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -4.469 -2.029 7.255 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -5.173 1.363 6.066 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -6.024 -1.562 9.039 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.826 2.873 7.060 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.703 -0.055 9.989 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.038 2.204 9.103 1.00 6.84 H new ATOM 738 N ALA A 46 -3.055 0.210 10.112 1.00 6.53 N ATOM 739 CA ALA A 46 -3.089 0.047 11.532 1.00 7.15 C ATOM 740 C ALA A 46 -1.891 -0.596 12.142 1.00 9.00 C ATOM 741 O ALA A 46 -0.981 0.137 12.524 1.00 11.15 O ATOM 742 CB ALA A 46 -4.396 -0.526 12.106 1.00 8.99 C ATOM 0 H ALA A 46 -2.952 1.177 9.803 1.00 6.53 H new ATOM 0 HA ALA A 46 -3.056 1.089 11.850 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.313 -0.608 13.190 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -5.225 0.136 11.855 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.578 -1.513 11.681 1.00 8.99 H new ATOM 748 N GLY A 47 -1.842 -1.937 12.243 1.00 9.35 N ATOM 749 CA GLY A 47 -0.680 -2.726 12.515 1.00 11.68 C ATOM 750 C GLY A 47 -0.726 -3.998 11.740 1.00 11.14 C ATOM 751 O GLY A 47 0.076 -4.910 11.937 1.00 13.93 O ATOM 0 H GLY A 47 -2.677 -2.511 12.126 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.218 -2.166 12.254 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.621 -2.944 13.581 1.00 11.68 H new ATOM 755 N LYS A 48 -1.647 -4.254 10.794 1.00 10.47 N ATOM 756 CA LYS A 48 -1.672 -5.316 9.837 1.00 8.82 C ATOM 757 C LYS A 48 -0.928 -4.868 8.626 1.00 7.68 C ATOM 758 O LYS A 48 -0.921 -3.703 8.232 1.00 6.47 O ATOM 759 CB LYS A 48 -3.098 -5.751 9.458 1.00 9.74 C ATOM 760 CG LYS A 48 -3.838 -6.361 10.650 1.00 14.14 C ATOM 761 CD LYS A 48 -5.265 -6.826 10.351 1.00 16.32 C ATOM 762 CE LYS A 48 -6.093 -7.067 11.615 1.00 20.04 C ATOM 763 NZ LYS A 48 -7.446 -7.540 11.247 1.00 23.92 N ATOM 0 H LYS A 48 -2.462 -3.649 10.691 1.00 10.47 H new ATOM 0 HA LYS A 48 -1.200 -6.191 10.285 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.654 -4.891 9.086 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.054 -6.477 8.647 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -3.264 -7.211 11.020 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -3.872 -5.625 11.454 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -5.763 -6.078 9.734 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -5.227 -7.746 9.768 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -5.600 -7.805 12.248 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -6.165 -6.147 12.194 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -8.004 -7.702 12.110 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -7.917 -6.822 10.660 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -7.370 -8.429 10.712 1.00 23.92 H new ATOM 777 N GLN A 49 -0.355 -5.913 8.004 1.00 8.89 N ATOM 778 CA GLN A 49 0.414 -5.630 6.832 1.00 7.18 C ATOM 779 C GLN A 49 -0.439 -6.208 5.756 1.00 8.23 C ATOM 780 O GLN A 49 -1.178 -7.170 5.961 1.00 9.70 O ATOM 781 CB GLN A 49 1.725 -6.434 6.872 1.00 11.67 C ATOM 782 CG GLN A 49 2.726 -6.151 5.750 1.00 15.82 C ATOM 783 CD GLN A 49 3.923 -7.079 5.901 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.943 -6.667 6.450 1.00 23.23 O ATOM 785 NE2 GLN A 49 3.794 -8.329 5.381 1.00 20.67 N ATOM 0 H GLN A 49 -0.415 -6.891 8.286 1.00 8.89 H new ATOM 0 HA GLN A 49 0.660 -4.575 6.715 1.00 7.18 H new ATOM 0 HB2 GLN A 49 2.216 -6.241 7.826 1.00 11.67 H new ATOM 0 HB3 GLN A 49 1.477 -7.495 6.850 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.254 -6.302 4.779 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.050 -5.111 5.789 1.00 15.82 H new ATOM 0 HE21 GLN A 49 2.919 -8.609 4.938 1.00 20.67 H new ATOM 0 HE22 GLN A 49 4.572 -8.986 5.434 1.00 20.67 H new ATOM 794 N LEU A 50 -0.373 -5.537 4.592 1.00 6.51 N ATOM 795 CA LEU A 50 -1.263 -5.863 3.521 1.00 7.41 C ATOM 796 C LEU A 50 -0.664 -6.642 2.401 1.00 8.27 C ATOM 797 O LEU A 50 0.506 -6.389 2.114 1.00 8.34 O ATOM 798 CB LEU A 50 -1.829 -4.527 3.009 1.00 7.13 C ATOM 799 CG LEU A 50 -2.584 -3.692 4.057 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.999 -2.308 3.530 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.748 -4.453 4.714 1.00 8.14 C ATOM 0 H LEU A 50 0.284 -4.782 4.394 1.00 6.51 H new ATOM 0 HA LEU A 50 -2.029 -6.532 3.913 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -1.007 -3.929 2.615 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -2.502 -4.731 2.176 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.866 -3.507 4.856 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.528 -1.764 4.313 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -2.110 -1.749 3.237 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -3.653 -2.429 2.667 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -4.239 -3.808 5.443 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -4.466 -4.749 3.950 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.365 -5.342 5.216 1.00 8.14 H new ATOM 813 N GLU A 51 -1.337 -7.663 1.843 1.00 9.43 N ATOM 814 CA GLU A 51 -0.734 -8.575 0.921 1.00 11.90 C ATOM 815 C GLU A 51 -1.009 -8.223 -0.500 1.00 11.49 C ATOM 816 O GLU A 51 -1.899 -7.420 -0.776 1.00 9.88 O ATOM 817 CB GLU A 51 -1.270 -9.978 1.256 1.00 16.56 C ATOM 818 CG GLU A 51 -0.730 -11.174 0.470 1.00 26.06 C ATOM 819 CD GLU A 51 0.786 -11.242 0.590 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.289 -11.269 1.745 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.538 -11.353 -0.415 1.00 33.44 O ATOM 0 H GLU A 51 -2.319 -7.860 2.036 1.00 9.43 H new ATOM 0 HA GLU A 51 0.350 -8.532 1.025 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.078 -10.162 2.313 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -2.352 -9.959 1.127 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -1.173 -12.096 0.847 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -1.015 -11.088 -0.578 1.00 26.06 H new ATOM 828 N ASP A 52 -0.115 -8.670 -1.399 1.00 12.71 N ATOM 829 CA ASP A 52 -0.049 -8.106 -2.712 1.00 16.56 C ATOM 830 C ASP A 52 -1.218 -8.426 -3.578 1.00 15.83 C ATOM 831 O ASP A 52 -1.926 -7.549 -4.070 1.00 17.21 O ATOM 832 CB ASP A 52 1.205 -8.752 -3.323 1.00 21.05 C ATOM 833 CG ASP A 52 2.434 -8.018 -2.806 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.488 -6.798 -3.116 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.283 -8.608 -2.086 1.00 25.82 O ATOM 0 H ASP A 52 0.557 -9.416 -1.220 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.033 -7.018 -2.648 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.255 -9.807 -3.055 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.164 -8.701 -4.411 1.00 21.05 H new ATOM 840 N GLY A 53 -1.447 -9.721 -3.858 1.00 15.00 N ATOM 841 CA GLY A 53 -2.516 -10.216 -4.669 1.00 11.77 C ATOM 842 C GLY A 53 -3.851 -10.355 -4.021 1.00 11.10 C ATOM 843 O GLY A 53 -4.473 -11.410 -4.133 1.00 11.25 O ATOM 0 H GLY A 53 -0.851 -10.466 -3.497 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.624 -9.553 -5.528 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.224 -11.193 -5.055 1.00 11.77 H new ATOM 847 N ARG A 54 -4.288 -9.379 -3.206 1.00 8.53 N ATOM 848 CA ARG A 54 -5.582 -9.341 -2.597 1.00 9.05 C ATOM 849 C ARG A 54 -6.145 -7.981 -2.829 1.00 8.96 C ATOM 850 O ARG A 54 -5.416 -7.043 -3.147 1.00 11.60 O ATOM 851 CB ARG A 54 -5.434 -9.751 -1.122 1.00 7.97 C ATOM 852 CG ARG A 54 -4.814 -11.138 -0.943 1.00 9.62 C ATOM 853 CD ARG A 54 -4.796 -11.690 0.484 1.00 12.20 C ATOM 854 NE ARG A 54 -3.780 -12.772 0.613 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.641 -13.505 1.757 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.372 -13.315 2.894 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.884 -14.638 1.684 1.00 25.50 N ATOM 0 H ARG A 54 -3.710 -8.576 -2.959 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.292 -10.047 -3.027 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.817 -9.015 -0.607 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.415 -9.734 -0.646 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -5.357 -11.840 -1.575 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.788 -11.105 -1.311 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.573 -10.888 1.188 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.782 -12.076 0.743 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.169 -12.972 -0.179 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.081 -12.583 2.928 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.209 -13.905 3.710 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.450 -14.905 0.800 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.752 -15.217 2.513 1.00 25.50 H new ATOM 871 N THR A 55 -7.483 -7.842 -2.825 1.00 9.05 N ATOM 872 CA THR A 55 -8.126 -6.595 -3.101 1.00 9.03 C ATOM 873 C THR A 55 -8.414 -5.615 -2.016 1.00 8.15 C ATOM 874 O THR A 55 -8.864 -5.945 -0.920 1.00 5.91 O ATOM 875 CB THR A 55 -9.387 -6.685 -3.908 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.575 -7.156 -3.289 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.132 -7.265 -5.310 1.00 11.71 C ATOM 0 H THR A 55 -8.128 -8.607 -2.627 1.00 9.05 H new ATOM 0 HA THR A 55 -7.278 -6.197 -3.657 1.00 9.03 H new ATOM 0 HB THR A 55 -9.662 -5.635 -4.010 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.306 -7.155 -3.941 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.072 -7.313 -5.860 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.430 -6.626 -5.846 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.714 -8.267 -5.219 1.00 11.71 H new ATOM 885 N LEU A 56 -8.331 -4.326 -2.391 1.00 6.91 N ATOM 886 CA LEU A 56 -8.713 -3.194 -1.605 1.00 8.29 C ATOM 887 C LEU A 56 -10.112 -3.226 -1.094 1.00 8.05 C ATOM 888 O LEU A 56 -10.283 -2.916 0.084 1.00 10.17 O ATOM 889 CB LEU A 56 -8.422 -1.912 -2.402 1.00 6.60 C ATOM 890 CG LEU A 56 -6.926 -1.725 -2.706 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.884 -0.393 -3.473 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.127 -1.492 -1.412 1.00 9.85 C ATOM 0 H LEU A 56 -7.972 -4.057 -3.307 1.00 6.91 H new ATOM 0 HA LEU A 56 -8.109 -3.220 -0.698 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.978 -1.938 -3.339 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.784 -1.051 -1.841 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.515 -2.590 -3.227 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.854 -0.160 -3.742 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.485 -0.475 -4.378 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.283 0.402 -2.843 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.072 -1.363 -1.654 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.497 -0.597 -0.912 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.245 -2.351 -0.752 1.00 9.85 H new ATOM 904 N SER A 57 -11.039 -3.727 -1.930 1.00 8.92 N ATOM 905 CA SER A 57 -12.380 -4.111 -1.615 1.00 9.00 C ATOM 906 C SER A 57 -12.629 -5.038 -0.475 1.00 9.44 C ATOM 907 O SER A 57 -13.330 -4.708 0.480 1.00 10.91 O ATOM 908 CB SER A 57 -13.069 -4.762 -2.826 1.00 10.32 C ATOM 909 OG SER A 57 -14.487 -4.691 -2.780 1.00 13.59 O ATOM 0 H SER A 57 -10.828 -3.876 -2.917 1.00 8.92 H new ATOM 0 HA SER A 57 -12.782 -3.144 -1.313 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.719 -4.277 -3.737 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.768 -5.808 -2.886 1.00 10.32 H new ATOM 0 HG SER A 57 -14.862 -5.120 -3.577 1.00 13.59 H new ATOM 915 N ASP A 58 -11.946 -6.193 -0.567 1.00 9.11 N ATOM 916 CA ASP A 58 -11.908 -7.266 0.377 1.00 7.91 C ATOM 917 C ASP A 58 -11.491 -6.881 1.755 1.00 9.12 C ATOM 918 O ASP A 58 -12.176 -7.195 2.727 1.00 8.61 O ATOM 919 CB ASP A 58 -10.991 -8.367 -0.180 1.00 8.41 C ATOM 920 CG ASP A 58 -11.033 -9.678 0.592 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.413 -9.738 1.687 1.00 11.70 O ATOM 922 OD2 ASP A 58 -11.553 -10.676 0.026 1.00 10.05 O ATOM 0 H ASP A 58 -11.365 -6.392 -1.382 1.00 9.11 H new ATOM 0 HA ASP A 58 -12.933 -7.619 0.495 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -11.267 -8.562 -1.216 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -9.965 -7.998 -0.188 1.00 8.41 H new ATOM 927 N TYR A 59 -10.382 -6.139 1.919 1.00 7.97 N ATOM 928 CA TYR A 59 -9.834 -5.541 3.097 1.00 8.45 C ATOM 929 C TYR A 59 -10.632 -4.378 3.580 1.00 10.98 C ATOM 930 O TYR A 59 -10.396 -3.864 4.672 1.00 12.95 O ATOM 931 CB TYR A 59 -8.461 -4.988 2.680 1.00 7.94 C ATOM 932 CG TYR A 59 -7.387 -6.010 2.532 1.00 6.91 C ATOM 933 CD1 TYR A 59 -7.177 -6.966 3.498 1.00 6.98 C ATOM 934 CD2 TYR A 59 -6.573 -6.002 1.424 1.00 4.59 C ATOM 935 CE1 TYR A 59 -6.099 -7.819 3.495 1.00 6.52 C ATOM 936 CE2 TYR A 59 -5.431 -6.767 1.421 1.00 5.39 C ATOM 937 CZ TYR A 59 -5.203 -7.627 2.470 1.00 6.76 C ATOM 938 OH TYR A 59 -4.087 -8.483 2.355 1.00 7.63 O ATOM 0 H TYR A 59 -9.793 -5.933 1.112 1.00 7.97 H new ATOM 0 HA TYR A 59 -9.808 -6.286 3.893 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -8.572 -4.460 1.733 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -8.143 -4.253 3.419 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -7.896 -7.051 4.300 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.828 -5.400 0.564 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -5.965 -8.585 4.244 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.724 -6.694 0.608 1.00 5.39 H new ATOM 0 HH TYR A 59 -4.315 -9.368 2.709 1.00 7.63 H new ATOM 948 N ASN A 60 -11.637 -3.998 2.771 1.00 12.38 N ATOM 949 CA ASN A 60 -12.478 -2.895 3.118 1.00 13.94 C ATOM 950 C ASN A 60 -11.804 -1.601 3.421 1.00 14.16 C ATOM 951 O ASN A 60 -12.120 -0.863 4.353 1.00 14.26 O ATOM 952 CB ASN A 60 -13.353 -3.291 4.320 1.00 19.23 C ATOM 953 CG ASN A 60 -14.476 -4.093 3.678 1.00 22.65 C ATOM 954 OD1 ASN A 60 -15.305 -3.583 2.925 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.376 -5.420 3.959 1.00 24.09 N ATOM 0 H ASN A 60 -11.866 -4.449 1.885 1.00 12.38 H new ATOM 0 HA ASN A 60 -13.053 -2.699 2.213 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.797 -3.885 5.045 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.733 -2.416 4.848 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -15.023 -6.082 3.531 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.654 -5.753 4.598 1.00 24.09 H new ATOM 962 N ILE A 61 -10.818 -1.240 2.582 1.00 11.08 N ATOM 963 CA ILE A 61 -10.095 -0.008 2.501 1.00 11.78 C ATOM 964 C ILE A 61 -10.991 0.922 1.758 1.00 13.74 C ATOM 965 O ILE A 61 -11.514 0.586 0.697 1.00 14.60 O ATOM 966 CB ILE A 61 -8.782 -0.190 1.799 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.818 -1.007 2.675 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.039 1.080 1.352 1.00 13.29 C ATOM 969 CD1 ILE A 61 -7.452 -0.387 4.023 1.00 11.42 C ATOM 0 H ILE A 61 -10.489 -1.896 1.874 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.844 0.380 3.488 1.00 11.78 H new ATOM 0 HB ILE A 61 -9.071 -0.701 0.881 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -8.263 -1.985 2.856 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.899 -1.174 2.112 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.107 0.802 0.859 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.664 1.641 0.657 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.819 1.698 2.222 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -6.768 -1.049 4.554 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.971 0.578 3.861 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -8.356 -0.247 4.616 1.00 11.42 H new ATOM 981 N GLN A 62 -11.377 2.057 2.367 1.00 13.97 N ATOM 982 CA GLN A 62 -12.265 2.997 1.755 1.00 15.52 C ATOM 983 C GLN A 62 -11.489 4.172 1.268 1.00 13.94 C ATOM 984 O GLN A 62 -10.279 4.245 1.476 1.00 12.15 O ATOM 985 CB GLN A 62 -13.272 3.487 2.809 1.00 19.53 C ATOM 986 CG GLN A 62 -14.183 2.326 3.211 1.00 26.38 C ATOM 987 CD GLN A 62 -14.703 1.513 2.035 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.393 0.325 1.967 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.375 2.180 1.058 1.00 32.71 N ATOM 0 H GLN A 62 -11.067 2.327 3.301 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.781 2.520 0.922 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.745 3.871 3.682 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.865 4.309 2.408 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.637 1.665 3.884 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -15.031 2.720 3.771 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.602 3.167 1.178 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.652 1.693 0.206 1.00 32.71 H new ATOM 998 N LYS A 63 -12.221 5.001 0.501 1.00 11.73 N ATOM 999 CA LYS A 63 -11.836 6.320 0.107 1.00 11.97 C ATOM 1000 C LYS A 63 -11.324 7.094 1.273 1.00 10.41 C ATOM 1001 O LYS A 63 -11.840 7.004 2.385 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.898 7.064 -0.719 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.137 7.634 -0.024 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.256 8.019 -0.994 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.529 8.426 -0.250 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.555 9.816 0.257 1.00 25.97 N ATOM 0 H LYS A 63 -13.135 4.733 0.135 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.007 6.212 -0.593 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.398 7.891 -1.223 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.245 6.381 -1.494 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.518 6.898 0.684 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.849 8.513 0.553 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.924 8.843 -1.626 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.472 7.179 -1.654 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.379 8.285 -0.917 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.669 7.748 0.592 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.457 9.991 0.744 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.769 9.957 0.923 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.457 10.478 -0.539 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.271 7.898 1.042 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.541 8.675 1.995 1.00 10.94 C ATOM 1022 C GLU A 64 -9.016 8.004 3.218 1.00 9.74 C ATOM 1023 O GLU A 64 -8.905 8.721 4.212 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.355 9.959 2.224 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.794 10.678 0.947 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.644 11.888 1.307 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.901 12.106 2.521 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -11.917 12.702 0.384 1.00 32.61 O ATOM 0 H GLU A 64 -9.898 8.013 0.100 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.565 8.900 1.565 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.242 9.711 2.807 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.760 10.647 2.825 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.920 10.992 0.376 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.362 9.998 0.312 1.00 24.16 H new ATOM 1035 N SER A 65 -8.862 6.668 3.228 1.00 6.85 N ATOM 1036 CA SER A 65 -8.234 5.860 4.227 1.00 6.90 C ATOM 1037 C SER A 65 -6.751 5.984 4.153 1.00 4.72 C ATOM 1038 O SER A 65 -6.220 6.420 3.133 1.00 3.91 O ATOM 1039 CB SER A 65 -8.746 4.417 4.081 1.00 7.28 C ATOM 1040 OG SER A 65 -8.497 3.656 5.253 1.00 10.56 O ATOM 0 H SER A 65 -9.214 6.099 2.458 1.00 6.85 H new ATOM 0 HA SER A 65 -8.499 6.204 5.227 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.816 4.429 3.874 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.261 3.942 3.228 1.00 7.28 H new ATOM 0 HG SER A 65 -8.835 2.745 5.129 1.00 10.56 H new ATOM 1046 N THR A 66 -6.008 5.545 5.185 1.00 4.48 N ATOM 1047 CA THR A 66 -4.633 5.870 5.406 1.00 3.80 C ATOM 1048 C THR A 66 -3.862 4.596 5.466 1.00 4.60 C ATOM 1049 O THR A 66 -4.061 3.965 6.503 1.00 5.33 O ATOM 1050 CB THR A 66 -4.412 6.632 6.679 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.179 7.826 6.641 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.933 7.024 6.833 1.00 3.40 C ATOM 0 H THR A 66 -6.388 4.930 5.904 1.00 4.48 H new ATOM 0 HA THR A 66 -4.302 6.510 4.588 1.00 3.80 H new ATOM 0 HB THR A 66 -4.708 5.998 7.515 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.042 8.330 7.470 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.798 7.576 7.763 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.318 6.124 6.852 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.633 7.651 5.993 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.137 4.171 4.417 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.121 3.169 4.512 1.00 3.85 C ATOM 1062 C LEU A 67 -0.814 3.784 4.876 1.00 3.80 C ATOM 1063 O LEU A 67 -0.499 4.921 4.528 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.973 2.360 3.212 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.179 1.529 2.744 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.499 2.261 2.447 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.800 0.859 1.412 1.00 8.12 C ATOM 0 H LEU A 67 -3.261 4.536 3.473 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.430 2.478 5.296 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.714 3.055 2.413 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.127 1.684 3.333 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.373 0.875 3.594 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.251 1.540 2.128 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.843 2.771 3.347 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.339 2.992 1.655 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.638 0.261 1.054 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.560 1.625 0.675 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.933 0.216 1.562 1.00 8.12 H new ATOM 1079 N HIS A 68 0.111 3.000 5.458 1.00 2.94 N ATOM 1080 CA HIS A 68 1.403 3.390 5.932 1.00 4.17 C ATOM 1081 C HIS A 68 2.513 2.680 5.235 1.00 5.32 C ATOM 1082 O HIS A 68 2.561 1.451 5.247 1.00 7.70 O ATOM 1083 CB HIS A 68 1.560 3.328 7.461 1.00 5.57 C ATOM 1084 CG HIS A 68 2.697 4.021 8.152 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.965 3.630 7.773 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.877 5.079 8.987 1.00 12.79 C ATOM 1087 CE1 HIS A 68 4.837 4.464 8.402 1.00 14.75 C ATOM 1088 NE2 HIS A 68 4.215 5.397 9.097 1.00 16.30 N ATOM 0 H HIS A 68 -0.062 2.006 5.609 1.00 2.94 H new ATOM 0 HA HIS A 68 1.479 4.446 5.671 1.00 4.17 H new ATOM 0 HB2 HIS A 68 0.639 3.720 7.892 1.00 5.57 H new ATOM 0 HB3 HIS A 68 1.616 2.274 7.733 1.00 5.57 H new ATOM 0 HD2 HIS A 68 2.080 5.600 9.496 1.00 12.79 H new ATOM 0 HE1 HIS A 68 5.911 4.373 8.340 1.00 14.75 H new ATOM 0 HE2 HIS A 68 4.631 6.179 9.603 1.00 16.30 H new ATOM 1096 N LEU A 69 3.449 3.352 4.542 1.00 5.29 N ATOM 1097 CA LEU A 69 4.507 2.776 3.771 1.00 3.97 C ATOM 1098 C LEU A 69 5.748 2.620 4.581 1.00 5.07 C ATOM 1099 O LEU A 69 6.515 3.571 4.717 1.00 4.34 O ATOM 1100 CB LEU A 69 4.699 3.565 2.465 1.00 6.08 C ATOM 1101 CG LEU A 69 5.719 2.905 1.523 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.094 1.674 0.845 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.098 3.957 0.467 1.00 6.87 C ATOM 0 H LEU A 69 3.467 4.372 4.519 1.00 5.29 H new ATOM 0 HA LEU A 69 4.235 1.762 3.479 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.741 3.653 1.953 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.029 4.577 2.701 1.00 6.08 H new ATOM 0 HG LEU A 69 6.599 2.571 2.073 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.825 1.214 0.180 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.792 0.954 1.605 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.221 1.980 0.268 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.823 3.531 -0.227 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.206 4.260 -0.081 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.534 4.826 0.959 1.00 6.87 H new ATOM 1115 N VAL A 70 5.942 1.385 5.079 1.00 4.29 N ATOM 1116 CA VAL A 70 7.166 0.934 5.663 1.00 6.26 C ATOM 1117 C VAL A 70 7.998 0.238 4.641 1.00 9.22 C ATOM 1118 O VAL A 70 7.544 -0.207 3.588 1.00 9.36 O ATOM 1119 CB VAL A 70 6.986 0.047 6.859 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.202 -0.563 7.576 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.012 0.661 7.880 1.00 8.54 C ATOM 0 H VAL A 70 5.214 0.671 5.074 1.00 4.29 H new ATOM 0 HA VAL A 70 7.671 1.831 6.022 1.00 6.26 H new ATOM 0 HB VAL A 70 6.574 -0.834 6.366 1.00 8.69 H new ATOM 0 HG11 VAL A 70 7.863 -1.172 8.414 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.761 -1.186 6.878 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.845 0.236 7.945 1.00 9.76 H new ATOM 0 HG21 VAL A 70 5.907 -0.010 8.732 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.399 1.621 8.220 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.039 0.807 7.412 1.00 8.54 H new ATOM 1131 N LEU A 71 9.323 0.179 4.864 1.00 12.71 N ATOM 1132 CA LEU A 71 10.288 -0.316 3.932 1.00 16.06 C ATOM 1133 C LEU A 71 11.289 -1.198 4.594 1.00 18.09 C ATOM 1134 O LEU A 71 11.679 -0.901 5.722 1.00 19.26 O ATOM 1135 CB LEU A 71 11.117 0.730 3.167 1.00 17.10 C ATOM 1136 CG LEU A 71 10.277 1.720 2.343 1.00 19.37 C ATOM 1137 CD1 LEU A 71 11.210 2.888 1.983 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.791 0.971 1.090 1.00 17.51 C ATOM 0 H LEU A 71 9.742 0.493 5.739 1.00 12.71 H new ATOM 0 HA LEU A 71 9.648 -0.834 3.217 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.722 1.290 3.880 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.807 0.213 2.500 1.00 17.10 H new ATOM 0 HG LEU A 71 9.407 2.105 2.875 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.662 3.624 1.395 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.578 3.355 2.897 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.053 2.514 1.402 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.189 1.641 0.476 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.651 0.627 0.515 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.188 0.114 1.390 1.00 17.51 H new ATOM 1150 N ARG A 72 11.621 -2.277 3.862 1.00 21.47 N ATOM 1151 CA ARG A 72 12.696 -3.213 3.974 1.00 25.83 C ATOM 1152 C ARG A 72 13.709 -3.178 2.881 1.00 27.74 C ATOM 1153 O ARG A 72 13.616 -2.371 1.957 1.00 30.65 O ATOM 1154 CB ARG A 72 12.122 -4.628 4.154 1.00 28.49 C ATOM 1155 CG ARG A 72 11.411 -5.185 2.919 1.00 31.79 C ATOM 1156 CD ARG A 72 11.364 -6.713 2.856 1.00 34.05 C ATOM 1157 NE ARG A 72 10.626 -7.143 1.635 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.495 -8.446 1.251 1.00 34.67 C ATOM 1159 NH1 ARG A 72 11.144 -9.501 1.823 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.774 -8.669 0.113 1.00 34.97 N ATOM 0 H ARG A 72 11.035 -2.526 3.065 1.00 21.47 H new ATOM 0 HA ARG A 72 13.261 -2.906 4.854 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.933 -5.304 4.427 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.421 -4.619 4.988 1.00 28.49 H new ATOM 0 HG2 ARG A 72 10.391 -4.800 2.897 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.912 -4.811 2.026 1.00 31.79 H new ATOM 0 HD2 ARG A 72 12.376 -7.117 2.842 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.875 -7.108 3.746 1.00 34.05 H new ATOM 0 HE ARG A 72 10.195 -6.424 1.054 1.00 35.08 H new ATOM 0 HH11 ARG A 72 11.785 -9.344 2.601 1.00 35.02 H new ATOM 0 HH12 ARG A 72 10.988 -10.446 1.473 1.00 35.02 H new ATOM 0 HH21 ARG A 72 9.370 -7.883 -0.397 1.00 34.97 H new ATOM 0 HH22 ARG A 72 9.640 -9.621 -0.227 1.00 34.97 H new ATOM 1174 N LEU A 73 14.774 -3.994 2.969 1.00 28.93 N ATOM 1175 CA LEU A 73 15.910 -3.950 2.103 1.00 30.76 C ATOM 1176 C LEU A 73 15.821 -5.155 1.231 1.00 32.18 C ATOM 1177 O LEU A 73 14.785 -5.785 1.026 1.00 32.31 O ATOM 1178 CB LEU A 73 17.217 -4.003 2.912 1.00 30.53 C ATOM 1179 CG LEU A 73 17.416 -2.893 3.958 1.00 30.16 C ATOM 1180 CD1 LEU A 73 18.696 -3.246 4.734 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.430 -1.442 3.447 1.00 29.57 C ATOM 0 H LEU A 73 14.846 -4.721 3.681 1.00 28.93 H new ATOM 0 HA LEU A 73 15.915 -3.026 1.525 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.266 -4.966 3.421 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.053 -3.969 2.214 1.00 30.53 H new ATOM 0 HG LEU A 73 16.529 -2.883 4.591 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.883 -2.486 5.492 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.574 -4.216 5.215 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.540 -3.287 4.045 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.578 -0.762 4.286 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.242 -1.316 2.731 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.480 -1.218 2.962 1.00 29.57 H new ATOM 1193 N ARG A 74 16.984 -5.471 0.633 1.00 33.82 N ATOM 1194 CA ARG A 74 17.170 -6.655 -0.148 1.00 35.33 C ATOM 1195 C ARG A 74 17.733 -7.738 0.707 1.00 36.22 C ATOM 1196 O ARG A 74 18.470 -7.546 1.673 1.00 36.70 O ATOM 1197 CB ARG A 74 18.181 -6.471 -1.292 1.00 36.91 C ATOM 1198 CG ARG A 74 17.913 -5.315 -2.257 1.00 38.62 C ATOM 1199 CD ARG A 74 16.543 -5.444 -2.926 1.00 39.75 C ATOM 1200 NE ARG A 74 16.463 -4.577 -4.134 1.00 41.13 N ATOM 1201 CZ ARG A 74 15.429 -4.710 -5.016 1.00 41.91 C ATOM 1202 NH1 ARG A 74 14.401 -5.577 -4.787 1.00 42.75 N ATOM 1203 NH2 ARG A 74 15.425 -3.974 -6.166 1.00 41.93 N ATOM 0 H ARG A 74 17.818 -4.887 0.694 1.00 33.82 H new ATOM 0 HA ARG A 74 16.188 -6.894 -0.556 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.169 -6.329 -0.855 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.217 -7.396 -1.868 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.967 -4.370 -1.717 1.00 38.62 H new ATOM 0 HG3 ARG A 74 18.690 -5.290 -3.021 1.00 38.62 H new ATOM 0 HD2 ARG A 74 16.366 -6.483 -3.205 1.00 39.75 H new ATOM 0 HD3 ARG A 74 15.760 -5.166 -2.220 1.00 39.75 H new ATOM 0 HE ARG A 74 17.186 -3.878 -4.304 1.00 41.13 H new ATOM 0 HH11 ARG A 74 14.392 -6.146 -3.940 1.00 42.75 H new ATOM 0 HH12 ARG A 74 13.641 -5.657 -5.463 1.00 42.75 H new ATOM 0 HH21 ARG A 74 16.191 -3.330 -6.362 1.00 41.93 H new ATOM 0 HH22 ARG A 74 14.656 -4.068 -6.829 1.00 41.93 H new ATOM 1217 N GLY A 75 17.436 -8.991 0.319 1.00 36.31 N ATOM 1218 CA GLY A 75 17.963 -10.160 0.954 1.00 36.07 C ATOM 1219 C GLY A 75 16.880 -11.102 1.356 1.00 36.16 C ATOM 1220 O GLY A 75 16.953 -12.314 1.162 1.00 36.26 O ATOM 0 H GLY A 75 16.811 -9.198 -0.460 1.00 36.31 H new ATOM 0 HA2 GLY A 75 18.651 -10.664 0.276 1.00 36.07 H new ATOM 0 HA3 GLY A 75 18.538 -9.869 1.833 1.00 36.07 H new ATOM 1224 N GLY A 76 15.807 -10.567 1.965 1.00 36.05 N ATOM 1225 CA GLY A 76 14.744 -11.314 2.561 1.00 36.19 C ATOM 1226 C GLY A 76 14.009 -10.324 3.454 1.00 36.20 C ATOM 1227 O GLY A 76 13.683 -9.211 2.961 1.00 36.13 O ATOM 1228 OXT GLY A 76 13.825 -10.608 4.667 1.00 36.27 O ATOM 0 H GLY A 76 15.675 -9.559 2.046 1.00 36.05 H new ATOM 0 HA2 GLY A 76 14.080 -11.727 1.802 1.00 36.19 H new ATOM 0 HA3 GLY A 76 15.129 -12.154 3.139 1.00 36.19 H new TER 1232 GLY A 76