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 22 THR OG1 : rot 180:sc= 0.00309 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.282 K(o=0.29,f=-0.56) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 174:sc= 2.21 (180deg=2.19) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 1.21 (180deg=1.16) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0222 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 2.48 (180deg=2.24) USER MOD Single : A 29 LYS NZ :NH3+ 157:sc= 1.25 (180deg=1.08) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 41 GLN : amide:sc= 0.595 K(o=0.59,f=-1.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -62:sc= 1.26 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.408 USER MOD Single : A 60 ASN : amide:sc= -0.157 K(o=-0.16,f=-1.5!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 63 LYS NZ :NH3+ -102:sc= 1.28 (180deg=-0.35) USER MOD Single : A 65 SER OG : rot 98:sc= 0.754 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.00074) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.182 -7.155 -4.615 1.00 9.67 N ATOM 2 CA MET A 1 11.376 -7.701 -3.263 1.00 10.38 C ATOM 3 C MET A 1 10.077 -7.879 -2.568 1.00 9.62 C ATOM 4 O MET A 1 9.030 -7.391 -3.026 1.00 9.62 O ATOM 5 CB MET A 1 12.412 -6.870 -2.471 1.00 13.77 C ATOM 6 CG MET A 1 12.182 -5.315 -2.329 1.00 16.29 C ATOM 7 SD MET A 1 10.764 -4.880 -1.230 1.00 17.17 S ATOM 8 CE MET A 1 11.122 -3.095 -1.371 1.00 16.11 C ATOM 0 H1 MET A 1 12.107 -6.945 -5.041 1.00 9.67 H new ATOM 0 H2 MET A 1 10.681 -7.852 -5.202 1.00 9.67 H new ATOM 0 H3 MET A 1 10.620 -6.281 -4.559 1.00 9.67 H new ATOM 0 HA MET A 1 11.804 -8.701 -3.341 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.474 -7.289 -1.467 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.385 -7.020 -2.940 1.00 13.77 H new ATOM 0 HG2 MET A 1 13.090 -4.855 -1.938 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.010 -4.889 -3.317 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.397 -2.531 -0.784 1.00 16.11 H new ATOM 0 HE2 MET A 1 12.126 -2.895 -0.997 1.00 16.11 H new ATOM 0 HE3 MET A 1 11.057 -2.792 -2.416 1.00 16.11 H new ATOM 20 N GLN A 2 10.013 -8.646 -1.436 1.00 9.27 N ATOM 21 CA GLN A 2 8.809 -8.964 -0.774 1.00 9.07 C ATOM 22 C GLN A 2 8.408 -7.992 0.332 1.00 8.72 C ATOM 23 O GLN A 2 9.292 -7.507 1.069 1.00 8.22 O ATOM 24 CB GLN A 2 8.902 -10.466 -0.230 1.00 14.46 C ATOM 25 CG GLN A 2 7.694 -11.281 0.302 1.00 17.01 C ATOM 26 CD GLN A 2 8.057 -12.514 1.102 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.681 -12.395 2.180 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.893 -13.728 0.478 1.00 19.49 N ATOM 0 H GLN A 2 10.839 -9.044 -0.989 1.00 9.27 H new ATOM 0 HA GLN A 2 8.009 -8.870 -1.508 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.331 -11.055 -1.040 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.635 -10.451 0.576 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.081 -10.629 0.925 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.078 -11.584 -0.545 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.378 -13.784 -0.400 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.287 -14.572 0.893 1.00 19.49 H new ATOM 37 N ILE A 3 7.129 -7.689 0.400 1.00 5.87 N ATOM 38 CA ILE A 3 6.553 -6.956 1.459 1.00 5.07 C ATOM 39 C ILE A 3 5.189 -7.564 1.723 1.00 4.01 C ATOM 40 O ILE A 3 4.587 -8.335 0.918 1.00 4.61 O ATOM 41 CB ILE A 3 6.353 -5.438 1.207 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.426 -5.081 -0.015 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.802 -4.760 1.117 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.024 -3.611 -0.189 1.00 10.83 C ATOM 0 H ILE A 3 6.456 -7.965 -0.315 1.00 5.87 H new ATOM 0 HA ILE A 3 7.252 -7.021 2.292 1.00 5.07 H new ATOM 0 HB ILE A 3 5.795 -5.026 2.048 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.931 -5.402 -0.926 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.514 -5.672 0.070 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.693 -3.690 0.940 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.337 -4.920 2.053 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.363 -5.208 0.297 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.387 -3.510 -1.068 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.480 -3.276 0.694 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.919 -3.002 -0.317 1.00 10.83 H new ATOM 56 N PHE A 4 4.598 -7.242 2.871 1.00 4.55 N ATOM 57 CA PHE A 4 3.381 -7.864 3.296 1.00 4.68 C ATOM 58 C PHE A 4 2.400 -6.742 3.429 1.00 5.30 C ATOM 59 O PHE A 4 2.746 -5.638 3.878 1.00 5.58 O ATOM 60 CB PHE A 4 3.446 -8.616 4.644 1.00 4.83 C ATOM 61 CG PHE A 4 4.638 -9.523 4.654 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.621 -10.734 3.994 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.728 -9.039 5.360 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.753 -11.574 4.074 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.870 -9.905 5.478 1.00 10.61 C ATOM 66 CZ PHE A 4 6.827 -11.171 4.855 1.00 8.90 C ATOM 0 H PHE A 4 4.961 -6.543 3.519 1.00 4.55 H new ATOM 0 HA PHE A 4 3.121 -8.630 2.566 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.511 -7.904 5.467 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.534 -9.194 4.794 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.754 -11.035 3.424 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.720 -8.054 5.803 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.782 -12.511 3.538 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.743 -9.593 6.032 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.657 -11.848 4.991 1.00 8.90 H new ATOM 76 N VAL A 5 1.113 -6.861 3.051 1.00 4.44 N ATOM 77 CA VAL A 5 0.155 -5.830 3.351 1.00 3.87 C ATOM 78 C VAL A 5 -0.973 -6.425 4.177 1.00 4.93 C ATOM 79 O VAL A 5 -1.555 -7.509 3.861 1.00 6.84 O ATOM 80 CB VAL A 5 -0.453 -5.237 2.090 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.425 -4.026 2.483 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.672 -4.736 1.170 1.00 9.13 C ATOM 0 H VAL A 5 0.735 -7.660 2.543 1.00 4.44 H new ATOM 0 HA VAL A 5 0.678 -5.042 3.893 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.031 -5.998 1.566 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.861 -3.601 1.579 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.221 -4.394 3.131 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.856 -3.258 3.007 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.239 -4.310 0.265 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.253 -3.973 1.688 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.323 -5.569 0.904 1.00 9.13 H new ATOM 92 N LYS A 6 -1.318 -5.831 5.331 1.00 6.04 N ATOM 93 CA LYS A 6 -2.319 -6.384 6.275 1.00 6.12 C ATOM 94 C LYS A 6 -3.590 -5.682 6.146 1.00 6.57 C ATOM 95 O LYS A 6 -3.669 -4.439 6.063 1.00 5.76 O ATOM 96 CB LYS A 6 -1.779 -6.290 7.729 1.00 7.45 C ATOM 97 CG LYS A 6 -0.537 -7.067 7.839 1.00 11.12 C ATOM 98 CD LYS A 6 0.056 -7.089 9.273 1.00 14.54 C ATOM 99 CE LYS A 6 -0.775 -7.674 10.397 1.00 18.84 C ATOM 100 NZ LYS A 6 0.113 -8.013 11.548 1.00 20.55 N ATOM 0 H LYS A 6 -0.912 -4.949 5.642 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.492 -7.433 6.034 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.594 -5.249 7.994 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.522 -6.670 8.430 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.729 -8.091 7.518 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.203 -6.652 7.155 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.994 -7.642 9.234 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.302 -6.062 9.544 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.537 -6.960 10.710 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.297 -8.566 10.051 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.457 -8.415 12.320 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.824 -8.709 11.245 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.591 -7.152 11.883 1.00 20.55 H new ATOM 114 N THR A 7 -4.744 -6.318 6.197 1.00 7.41 N ATOM 115 CA THR A 7 -5.974 -5.667 5.728 1.00 7.48 C ATOM 116 C THR A 7 -7.014 -5.697 6.849 1.00 8.75 C ATOM 117 O THR A 7 -6.855 -6.452 7.857 1.00 8.58 O ATOM 118 CB THR A 7 -6.680 -6.356 4.496 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.307 -7.584 4.761 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.588 -6.514 3.458 1.00 9.17 C ATOM 0 H THR A 7 -4.867 -7.267 6.550 1.00 7.41 H new ATOM 0 HA THR A 7 -5.653 -4.670 5.427 1.00 7.48 H new ATOM 0 HB THR A 7 -7.511 -5.731 4.169 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.714 -7.928 3.939 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.999 -6.988 2.567 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.189 -5.534 3.197 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.788 -7.135 3.863 1.00 9.17 H new ATOM 128 N LEU A 8 -8.018 -4.745 6.823 1.00 9.84 N ATOM 129 CA LEU A 8 -8.902 -4.612 7.971 1.00 14.15 C ATOM 130 C LEU A 8 -9.697 -5.860 8.362 1.00 17.37 C ATOM 131 O LEU A 8 -9.874 -6.044 9.545 1.00 17.01 O ATOM 132 CB LEU A 8 -9.993 -3.487 7.722 1.00 16.63 C ATOM 133 CG LEU A 8 -9.406 -2.054 7.523 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.610 -1.143 7.165 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.575 -1.504 8.655 1.00 18.59 C ATOM 0 H LEU A 8 -8.203 -4.107 6.049 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.204 -4.381 8.775 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.577 -3.753 6.841 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.681 -3.471 8.568 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.665 -2.096 6.725 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.261 -0.122 7.013 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.081 -1.505 6.251 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.335 -1.161 7.979 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.225 -0.504 8.397 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.180 -1.454 9.560 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.718 -2.155 8.827 1.00 18.59 H new ATOM 147 N THR A 9 -10.075 -6.665 7.357 1.00 18.33 N ATOM 148 CA THR A 9 -10.706 -7.953 7.612 1.00 19.24 C ATOM 149 C THR A 9 -9.835 -9.116 7.858 1.00 19.48 C ATOM 150 O THR A 9 -10.316 -10.204 7.919 1.00 23.14 O ATOM 151 CB THR A 9 -11.682 -8.214 6.494 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.099 -8.198 5.178 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.795 -7.114 6.527 1.00 19.70 C ATOM 0 H THR A 9 -9.952 -6.442 6.369 1.00 18.33 H new ATOM 0 HA THR A 9 -11.193 -7.852 8.582 1.00 19.24 H new ATOM 0 HB THR A 9 -12.069 -9.219 6.665 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.794 -8.377 4.510 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.507 -7.293 5.722 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.314 -7.150 7.485 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.340 -6.132 6.397 1.00 19.70 H new ATOM 161 N GLY A 10 -8.526 -8.858 8.129 1.00 19.43 N ATOM 162 CA GLY A 10 -7.600 -9.834 8.661 1.00 18.74 C ATOM 163 C GLY A 10 -6.882 -10.706 7.713 1.00 17.62 C ATOM 164 O GLY A 10 -6.177 -11.678 8.096 1.00 19.74 O ATOM 0 H GLY A 10 -8.101 -7.944 7.973 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.855 -9.299 9.250 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.151 -10.474 9.350 1.00 18.74 H new ATOM 168 N LYS A 11 -6.925 -10.342 6.418 1.00 13.56 N ATOM 169 CA LYS A 11 -6.049 -10.930 5.401 1.00 11.91 C ATOM 170 C LYS A 11 -4.709 -10.281 5.437 1.00 10.18 C ATOM 171 O LYS A 11 -4.594 -9.136 5.872 1.00 9.10 O ATOM 172 CB LYS A 11 -6.586 -10.879 4.010 1.00 13.43 C ATOM 173 CG LYS A 11 -5.988 -11.799 2.961 1.00 16.69 C ATOM 174 CD LYS A 11 -6.789 -11.687 1.634 1.00 17.92 C ATOM 175 CE LYS A 11 -6.264 -12.706 0.555 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.243 -12.877 -0.534 1.00 21.93 N ATOM 0 H LYS A 11 -7.565 -9.636 6.054 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.979 -11.986 5.661 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.655 -11.087 4.061 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.477 -9.855 3.652 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.944 -11.536 2.788 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.003 -12.829 3.318 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.845 -11.874 1.829 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.711 -10.672 1.245 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.318 -12.352 0.145 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.067 -13.669 1.026 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.784 -13.341 -1.344 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.034 -13.464 -0.201 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.603 -11.946 -0.827 1.00 21.93 H new ATOM 190 N THR A 12 -3.633 -11.017 4.963 1.00 9.63 N ATOM 191 CA THR A 12 -2.317 -10.515 4.596 1.00 9.85 C ATOM 192 C THR A 12 -2.048 -10.909 3.154 1.00 11.66 C ATOM 193 O THR A 12 -1.979 -12.111 2.848 1.00 12.33 O ATOM 194 CB THR A 12 -1.220 -11.124 5.382 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.314 -10.794 6.748 1.00 10.91 O ATOM 196 CG2 THR A 12 0.180 -10.567 5.037 1.00 9.63 C ATOM 0 H THR A 12 -3.702 -12.026 4.833 1.00 9.63 H new ATOM 0 HA THR A 12 -2.332 -9.439 4.772 1.00 9.85 H new ATOM 0 HB THR A 12 -1.323 -12.185 5.154 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.576 -11.214 7.237 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.930 -11.062 5.654 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.396 -10.752 3.985 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.202 -9.494 5.229 1.00 9.63 H new ATOM 204 N ILE A 13 -1.778 -9.909 2.265 1.00 10.42 N ATOM 205 CA ILE A 13 -1.333 -10.235 0.916 1.00 11.84 C ATOM 206 C ILE A 13 0.108 -9.952 0.822 1.00 10.55 C ATOM 207 O ILE A 13 0.620 -8.988 1.431 1.00 11.92 O ATOM 208 CB ILE A 13 -2.163 -9.622 -0.233 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.359 -8.086 -0.038 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.462 -10.443 -0.394 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.094 -7.344 -1.149 1.00 16.46 C ATOM 0 H ILE A 13 -1.862 -8.913 2.466 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.512 -11.299 0.762 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.631 -9.691 -1.182 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.902 -7.928 0.894 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.376 -7.630 0.084 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.060 -10.023 -1.202 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.212 -11.478 -0.628 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.032 -10.409 0.535 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.165 -6.286 -0.895 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.547 -7.456 -2.085 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.096 -7.758 -1.262 1.00 16.46 H new ATOM 223 N THR A 14 0.836 -10.751 -0.012 1.00 9.39 N ATOM 224 CA THR A 14 2.262 -10.671 -0.068 1.00 9.63 C ATOM 225 C THR A 14 2.679 -10.165 -1.452 1.00 11.20 C ATOM 226 O THR A 14 2.308 -10.754 -2.441 1.00 11.63 O ATOM 227 CB THR A 14 2.892 -12.001 0.439 1.00 10.38 C ATOM 228 OG1 THR A 14 2.485 -12.201 1.824 1.00 16.30 O ATOM 229 CG2 THR A 14 4.386 -11.889 0.417 1.00 11.66 C ATOM 0 H THR A 14 0.427 -11.444 -0.639 1.00 9.39 H new ATOM 0 HA THR A 14 2.671 -9.931 0.620 1.00 9.63 H new ATOM 0 HB THR A 14 2.566 -12.825 -0.196 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.871 -13.036 2.161 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.826 -12.821 0.772 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.721 -11.695 -0.602 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.699 -11.070 1.065 1.00 11.66 H new ATOM 237 N LEU A 15 3.388 -9.027 -1.543 1.00 8.29 N ATOM 238 CA LEU A 15 3.514 -8.325 -2.754 1.00 9.03 C ATOM 239 C LEU A 15 4.948 -8.274 -3.328 1.00 8.59 C ATOM 240 O LEU A 15 5.925 -8.116 -2.544 1.00 7.79 O ATOM 241 CB LEU A 15 3.084 -6.844 -2.567 1.00 11.08 C ATOM 242 CG LEU A 15 1.597 -6.574 -2.310 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.391 -5.068 -2.284 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.664 -7.273 -3.274 1.00 15.27 C ATOM 0 H LEU A 15 3.876 -8.598 -0.757 1.00 8.29 H new ATOM 0 HA LEU A 15 2.878 -8.877 -3.446 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.652 -6.430 -1.734 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.379 -6.291 -3.459 1.00 11.08 H new ATOM 0 HG LEU A 15 1.330 -7.006 -1.345 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.339 -4.848 -2.102 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.996 -4.632 -1.489 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.690 -4.643 -3.242 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.368 -7.029 -3.023 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.877 -6.943 -4.291 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.810 -8.351 -3.204 1.00 15.27 H new ATOM 256 N GLU A 16 5.088 -8.347 -4.664 1.00 11.04 N ATOM 257 CA GLU A 16 6.306 -8.099 -5.347 1.00 11.50 C ATOM 258 C GLU A 16 6.392 -6.658 -5.819 1.00 10.13 C ATOM 259 O GLU A 16 5.624 -6.165 -6.665 1.00 9.83 O ATOM 260 CB GLU A 16 6.504 -9.083 -6.488 1.00 17.22 C ATOM 261 CG GLU A 16 7.937 -9.438 -6.922 1.00 23.33 C ATOM 262 CD GLU A 16 8.863 -9.865 -5.849 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.735 -11.018 -5.361 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.694 -9.091 -5.438 1.00 28.90 O ATOM 0 H GLU A 16 4.318 -8.589 -5.287 1.00 11.04 H new ATOM 0 HA GLU A 16 7.123 -8.253 -4.642 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.003 -10.011 -6.214 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.984 -8.686 -7.360 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.882 -10.235 -7.663 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.368 -8.570 -7.420 1.00 23.33 H new ATOM 271 N VAL A 17 7.328 -5.956 -5.207 1.00 8.99 N ATOM 272 CA VAL A 17 7.396 -4.490 -5.355 1.00 8.85 C ATOM 273 C VAL A 17 8.845 -4.108 -5.586 1.00 8.04 C ATOM 274 O VAL A 17 9.767 -4.890 -5.367 1.00 8.99 O ATOM 275 CB VAL A 17 6.842 -3.570 -4.274 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.308 -3.822 -4.030 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.661 -3.847 -2.977 1.00 10.54 C ATOM 0 H VAL A 17 8.049 -6.358 -4.608 1.00 8.99 H new ATOM 0 HA VAL A 17 6.709 -4.316 -6.183 1.00 8.85 H new ATOM 0 HB VAL A 17 6.937 -2.528 -4.581 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.948 -3.148 -3.253 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.758 -3.639 -4.953 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.154 -4.854 -3.715 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.297 -3.207 -2.173 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.545 -4.892 -2.690 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.715 -3.636 -3.160 1.00 10.54 H new ATOM 287 N GLU A 18 9.109 -2.840 -6.077 1.00 7.29 N ATOM 288 CA GLU A 18 10.440 -2.283 -6.303 1.00 7.08 C ATOM 289 C GLU A 18 10.522 -0.970 -5.510 1.00 6.45 C ATOM 290 O GLU A 18 9.496 -0.347 -5.282 1.00 5.28 O ATOM 291 CB GLU A 18 10.757 -1.987 -7.851 1.00 10.28 C ATOM 292 CG GLU A 18 10.770 -3.276 -8.686 1.00 12.65 C ATOM 293 CD GLU A 18 11.904 -4.216 -8.318 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.791 -3.842 -7.523 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.866 -5.330 -8.968 1.00 14.33 O ATOM 0 H GLU A 18 8.364 -2.188 -6.322 1.00 7.29 H new ATOM 0 HA GLU A 18 11.177 -3.017 -5.977 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.009 -1.302 -8.251 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.723 -1.489 -7.936 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.820 -3.795 -8.556 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.850 -3.017 -9.742 1.00 12.65 H new ATOM 302 N PRO A 19 11.679 -0.372 -5.199 1.00 7.24 N ATOM 303 CA PRO A 19 11.718 0.908 -4.428 1.00 7.07 C ATOM 304 C PRO A 19 11.410 2.005 -5.403 1.00 6.65 C ATOM 305 O PRO A 19 11.276 3.173 -5.068 1.00 6.37 O ATOM 306 CB PRO A 19 13.144 1.019 -3.989 1.00 7.61 C ATOM 307 CG PRO A 19 13.959 0.164 -4.935 1.00 8.16 C ATOM 308 CD PRO A 19 13.014 -1.025 -5.196 1.00 7.49 C ATOM 0 HA PRO A 19 11.024 0.957 -3.589 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.478 2.056 -4.019 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.260 0.677 -2.961 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.207 0.696 -5.853 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.900 -0.155 -4.487 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.229 -1.515 -6.145 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.093 -1.786 -4.419 1.00 7.49 H new ATOM 316 N SER A 20 11.404 1.692 -6.707 1.00 6.80 N ATOM 317 CA SER A 20 11.376 2.726 -7.767 1.00 6.28 C ATOM 318 C SER A 20 9.997 2.863 -8.263 1.00 8.45 C ATOM 319 O SER A 20 9.730 3.519 -9.296 1.00 7.26 O ATOM 320 CB SER A 20 12.286 2.421 -8.969 1.00 8.57 C ATOM 321 OG SER A 20 13.720 2.445 -8.725 1.00 11.13 O ATOM 0 H SER A 20 11.418 0.735 -7.059 1.00 6.80 H new ATOM 0 HA SER A 20 11.748 3.642 -7.308 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.023 1.436 -9.354 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.063 3.141 -9.756 1.00 8.57 H new ATOM 0 HG SER A 20 14.197 2.236 -9.555 1.00 11.13 H new ATOM 327 N ASP A 21 9.033 2.262 -7.588 1.00 7.50 N ATOM 328 CA ASP A 21 7.692 2.192 -8.064 1.00 7.70 C ATOM 329 C ASP A 21 6.914 3.130 -7.233 1.00 7.08 C ATOM 330 O ASP A 21 7.323 3.589 -6.145 1.00 8.11 O ATOM 331 CB ASP A 21 7.197 0.742 -8.036 1.00 11.00 C ATOM 332 CG ASP A 21 5.895 0.468 -8.844 1.00 15.32 C ATOM 333 OD1 ASP A 21 5.621 1.251 -9.823 1.00 18.03 O ATOM 334 OD2 ASP A 21 5.214 -0.557 -8.557 1.00 14.36 O ATOM 0 H ASP A 21 9.177 1.809 -6.686 1.00 7.50 H new ATOM 0 HA ASP A 21 7.589 2.490 -9.107 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.987 0.098 -8.422 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.029 0.453 -6.999 1.00 11.00 H new ATOM 339 N THR A 22 5.728 3.469 -7.729 1.00 5.37 N ATOM 340 CA THR A 22 4.957 4.515 -7.048 1.00 6.01 C ATOM 341 C THR A 22 3.901 3.929 -6.107 1.00 8.01 C ATOM 342 O THR A 22 3.407 2.803 -6.189 1.00 8.11 O ATOM 343 CB THR A 22 4.264 5.589 -7.997 1.00 8.92 C ATOM 344 OG1 THR A 22 3.055 5.071 -8.560 1.00 10.22 O ATOM 345 CG2 THR A 22 5.212 6.029 -9.114 1.00 9.65 C ATOM 0 H THR A 22 5.293 3.062 -8.557 1.00 5.37 H new ATOM 0 HA THR A 22 5.719 5.050 -6.481 1.00 6.01 H new ATOM 0 HB THR A 22 4.020 6.458 -7.385 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.647 5.749 -9.138 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.713 6.763 -9.747 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.106 6.475 -8.678 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.494 5.164 -9.714 1.00 9.65 H new ATOM 353 N ILE A 23 3.452 4.663 -5.098 1.00 8.32 N ATOM 354 CA ILE A 23 2.400 4.181 -4.223 1.00 9.92 C ATOM 355 C ILE A 23 1.089 3.859 -4.978 1.00 10.01 C ATOM 356 O ILE A 23 0.448 2.813 -4.789 1.00 8.71 O ATOM 357 CB ILE A 23 2.109 5.110 -3.018 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.386 5.588 -2.325 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.183 4.438 -1.974 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.389 4.555 -1.857 1.00 12.30 C ATOM 0 H ILE A 23 3.801 5.593 -4.868 1.00 8.32 H new ATOM 0 HA ILE A 23 2.799 3.250 -3.820 1.00 9.92 H new ATOM 0 HB ILE A 23 1.598 5.977 -3.438 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.901 6.262 -3.009 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.090 6.178 -1.458 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.007 5.126 -1.147 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.232 4.182 -2.442 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.657 3.532 -1.597 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.235 5.056 -1.388 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.916 3.889 -1.135 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.739 3.975 -2.711 1.00 12.30 H new ATOM 372 N GLU A 24 0.615 4.612 -5.951 1.00 9.54 N ATOM 373 CA GLU A 24 -0.577 4.404 -6.823 1.00 11.81 C ATOM 374 C GLU A 24 -0.456 3.103 -7.589 1.00 11.14 C ATOM 375 O GLU A 24 -1.450 2.358 -7.668 1.00 10.62 O ATOM 376 CB GLU A 24 -0.761 5.595 -7.771 1.00 19.24 C ATOM 377 CG GLU A 24 -2.124 5.676 -8.488 1.00 27.76 C ATOM 378 CD GLU A 24 -2.429 7.013 -9.049 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.852 7.393 -10.058 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.292 7.753 -8.496 1.00 36.51 O ATOM 0 H GLU A 24 1.089 5.482 -6.194 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.464 4.337 -6.193 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.615 6.514 -7.203 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.024 5.559 -8.526 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.144 4.942 -9.293 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.910 5.400 -7.785 1.00 27.76 H new ATOM 387 N ASN A 25 0.777 2.687 -8.050 1.00 9.43 N ATOM 388 CA ASN A 25 1.185 1.437 -8.690 1.00 10.96 C ATOM 389 C ASN A 25 1.258 0.289 -7.739 1.00 9.68 C ATOM 390 O ASN A 25 1.176 -0.829 -8.210 1.00 9.33 O ATOM 391 CB ASN A 25 2.561 1.628 -9.309 1.00 16.78 C ATOM 392 CG ASN A 25 2.631 2.568 -10.473 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.682 2.844 -11.155 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.878 3.046 -10.732 1.00 24.70 N ATOM 0 H ASN A 25 1.579 3.310 -7.958 1.00 9.43 H new ATOM 0 HA ASN A 25 0.429 1.200 -9.439 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.239 1.988 -8.535 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.932 0.655 -9.630 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.032 3.662 -11.530 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.659 2.788 -10.128 1.00 24.70 H new ATOM 401 N VAL A 26 1.410 0.510 -6.412 1.00 6.52 N ATOM 402 CA VAL A 26 1.141 -0.522 -5.419 1.00 5.53 C ATOM 403 C VAL A 26 -0.368 -0.702 -5.309 1.00 4.42 C ATOM 404 O VAL A 26 -0.831 -1.822 -5.298 1.00 3.40 O ATOM 405 CB VAL A 26 1.895 -0.190 -4.124 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.419 -1.005 -2.890 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.407 -0.383 -4.485 1.00 8.12 C ATOM 0 H VAL A 26 1.718 1.399 -6.018 1.00 6.52 H new ATOM 0 HA VAL A 26 1.523 -1.502 -5.704 1.00 5.53 H new ATOM 0 HB VAL A 26 1.697 0.830 -3.794 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.000 -0.713 -2.015 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.363 -0.806 -2.708 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.560 -2.069 -3.080 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.020 -0.165 -3.611 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.577 -1.412 -4.800 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.677 0.294 -5.296 1.00 8.12 H new ATOM 417 N LYS A 27 -1.092 0.378 -5.196 1.00 2.64 N ATOM 418 CA LYS A 27 -2.513 0.334 -5.083 1.00 4.14 C ATOM 419 C LYS A 27 -3.196 -0.279 -6.321 1.00 5.58 C ATOM 420 O LYS A 27 -4.033 -1.120 -6.134 1.00 4.11 O ATOM 421 CB LYS A 27 -3.233 1.682 -4.865 1.00 3.97 C ATOM 422 CG LYS A 27 -2.786 2.320 -3.589 1.00 7.45 C ATOM 423 CD LYS A 27 -3.418 3.756 -3.270 1.00 9.02 C ATOM 424 CE LYS A 27 -2.830 4.401 -2.033 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.569 5.565 -1.631 1.00 15.47 N ATOM 0 H LYS A 27 -0.702 1.320 -5.180 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.618 -0.278 -4.187 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.028 2.349 -5.702 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.311 1.524 -4.840 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.025 1.648 -2.765 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.701 2.419 -3.615 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.261 4.414 -4.125 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.495 3.652 -3.141 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.820 3.678 -1.217 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.794 4.678 -2.226 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.035 6.081 -0.902 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.717 6.183 -2.454 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.490 5.275 -1.245 1.00 15.47 H new ATOM 439 N ALA A 28 -2.765 -0.121 -7.591 1.00 6.61 N ATOM 440 CA ALA A 28 -3.130 -0.932 -8.734 1.00 7.74 C ATOM 441 C ALA A 28 -2.864 -2.427 -8.570 1.00 9.17 C ATOM 442 O ALA A 28 -3.650 -3.321 -8.940 1.00 11.45 O ATOM 443 CB ALA A 28 -2.464 -0.453 -10.050 1.00 7.68 C ATOM 0 H ALA A 28 -2.116 0.624 -7.842 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.209 -0.793 -8.795 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.775 -1.099 -10.871 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.768 0.572 -10.260 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.380 -0.495 -9.945 1.00 7.68 H new ATOM 449 N LYS A 29 -1.646 -2.767 -7.998 1.00 8.96 N ATOM 450 CA LYS A 29 -1.265 -4.144 -7.628 1.00 7.90 C ATOM 451 C LYS A 29 -2.125 -4.807 -6.539 1.00 6.92 C ATOM 452 O LYS A 29 -2.556 -5.970 -6.604 1.00 6.87 O ATOM 453 CB LYS A 29 0.235 -4.313 -7.347 1.00 10.28 C ATOM 454 CG LYS A 29 0.799 -5.698 -7.165 1.00 14.94 C ATOM 455 CD LYS A 29 2.343 -5.667 -7.313 1.00 19.69 C ATOM 456 CE LYS A 29 2.824 -5.568 -8.777 1.00 22.63 C ATOM 457 NZ LYS A 29 4.184 -5.008 -8.754 1.00 24.98 N ATOM 0 H LYS A 29 -0.922 -2.079 -7.792 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.492 -4.700 -8.537 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.777 -3.844 -8.168 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.466 -3.744 -6.446 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.528 -6.084 -6.182 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.368 -6.375 -7.903 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.736 -4.819 -6.753 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.761 -6.568 -6.863 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.821 -6.550 -9.250 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.156 -4.932 -9.359 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.685 -5.276 -9.625 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.132 -3.971 -8.690 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.699 -5.380 -7.931 1.00 24.98 H new ATOM 471 N ILE A 30 -2.474 -4.062 -5.507 1.00 4.57 N ATOM 472 CA ILE A 30 -3.524 -4.403 -4.574 1.00 5.58 C ATOM 473 C ILE A 30 -4.874 -4.475 -5.170 1.00 7.26 C ATOM 474 O ILE A 30 -5.668 -5.319 -4.748 1.00 9.46 O ATOM 475 CB ILE A 30 -3.559 -3.458 -3.321 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.294 -3.576 -2.514 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.801 -3.727 -2.339 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.013 -2.404 -1.493 1.00 2.00 C ATOM 0 H ILE A 30 -2.018 -3.175 -5.291 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.257 -5.410 -4.254 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.665 -2.455 -3.734 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.326 -4.514 -1.960 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.452 -3.641 -3.203 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.756 -3.036 -1.498 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.734 -3.577 -2.883 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.757 -4.751 -1.969 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.077 -2.595 -0.969 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.940 -1.460 -2.033 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.828 -2.347 -0.771 1.00 2.00 H new ATOM 490 N GLN A 31 -5.254 -3.619 -6.137 1.00 7.06 N ATOM 491 CA GLN A 31 -6.525 -3.710 -6.860 1.00 8.67 C ATOM 492 C GLN A 31 -6.646 -5.004 -7.612 1.00 10.90 C ATOM 493 O GLN A 31 -7.712 -5.614 -7.641 1.00 9.63 O ATOM 494 CB GLN A 31 -6.688 -2.501 -7.817 1.00 9.12 C ATOM 495 CG GLN A 31 -7.924 -2.518 -8.649 1.00 10.76 C ATOM 496 CD GLN A 31 -8.076 -1.324 -9.487 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.096 -0.675 -9.935 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.352 -0.976 -9.854 1.00 14.76 N ATOM 0 H GLN A 31 -4.675 -2.835 -6.438 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.329 -3.687 -6.124 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.679 -1.585 -7.226 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.823 -2.462 -8.479 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.912 -3.402 -9.287 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.792 -2.608 -7.996 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.148 -1.501 -9.492 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.504 -0.192 -10.489 1.00 14.76 H new ATOM 507 N ASP A 32 -5.564 -5.413 -8.268 1.00 10.93 N ATOM 508 CA ASP A 32 -5.399 -6.584 -8.994 1.00 14.01 C ATOM 509 C ASP A 32 -5.585 -7.783 -8.070 1.00 14.04 C ATOM 510 O ASP A 32 -6.311 -8.763 -8.331 1.00 13.39 O ATOM 511 CB ASP A 32 -4.035 -6.680 -9.701 1.00 18.01 C ATOM 512 CG ASP A 32 -3.937 -7.885 -10.593 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.933 -8.155 -11.292 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.913 -8.592 -10.497 1.00 25.17 O ATOM 0 H ASP A 32 -4.717 -4.845 -8.280 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.155 -6.579 -9.779 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.871 -5.779 -10.292 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.243 -6.719 -8.953 1.00 18.01 H new ATOM 519 N LYS A 33 -4.914 -7.778 -6.879 1.00 14.22 N ATOM 520 CA LYS A 33 -5.157 -8.801 -5.822 1.00 14.00 C ATOM 521 C LYS A 33 -6.535 -8.921 -5.237 1.00 12.37 C ATOM 522 O LYS A 33 -6.997 -9.986 -4.950 1.00 12.17 O ATOM 523 CB LYS A 33 -4.221 -8.435 -4.632 1.00 18.62 C ATOM 524 CG LYS A 33 -2.726 -8.787 -4.876 1.00 24.00 C ATOM 525 CD LYS A 33 -2.511 -10.283 -4.729 1.00 27.61 C ATOM 526 CE LYS A 33 -1.013 -10.633 -4.806 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.882 -12.105 -4.856 1.00 30.06 N ATOM 0 H LYS A 33 -4.209 -7.084 -6.632 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.983 -9.752 -6.325 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.305 -7.367 -4.432 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.566 -8.955 -3.738 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.427 -8.465 -5.873 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.097 -8.250 -4.166 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.919 -10.621 -3.777 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.053 -10.811 -5.514 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.563 -10.182 -5.690 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.485 -10.234 -3.940 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.124 -12.362 -4.908 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.301 -12.520 -4.000 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.377 -12.469 -5.695 1.00 30.06 H new ATOM 541 N GLU A 34 -7.234 -7.758 -4.989 1.00 10.11 N ATOM 542 CA GLU A 34 -8.392 -7.872 -4.079 1.00 10.07 C ATOM 543 C GLU A 34 -9.672 -7.222 -4.619 1.00 9.32 C ATOM 544 O GLU A 34 -10.679 -7.399 -4.016 1.00 11.61 O ATOM 545 CB GLU A 34 -8.061 -7.290 -2.700 1.00 14.77 C ATOM 546 CG GLU A 34 -7.208 -8.227 -1.939 1.00 18.75 C ATOM 547 CD GLU A 34 -7.999 -9.433 -1.408 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.001 -9.304 -0.661 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.617 -10.574 -1.749 1.00 21.95 O ATOM 0 H GLU A 34 -7.033 -6.833 -5.368 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.593 -8.940 -3.996 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.550 -6.334 -2.814 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.981 -7.096 -2.149 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.398 -8.579 -2.578 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.748 -7.700 -1.103 1.00 18.75 H new ATOM 556 N GLY A 35 -9.636 -6.502 -5.738 1.00 7.22 N ATOM 557 CA GLY A 35 -10.821 -5.898 -6.344 1.00 6.29 C ATOM 558 C GLY A 35 -11.030 -4.468 -5.859 1.00 6.93 C ATOM 559 O GLY A 35 -12.041 -3.856 -6.199 1.00 7.41 O ATOM 0 H GLY A 35 -8.776 -6.320 -6.255 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.719 -5.904 -7.429 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.699 -6.497 -6.103 1.00 6.29 H new ATOM 563 N ILE A 36 -10.127 -3.870 -5.054 1.00 5.86 N ATOM 564 CA ILE A 36 -10.335 -2.566 -4.366 1.00 6.07 C ATOM 565 C ILE A 36 -9.836 -1.372 -5.121 1.00 6.36 C ATOM 566 O ILE A 36 -8.620 -1.353 -5.406 1.00 6.18 O ATOM 567 CB ILE A 36 -9.652 -2.468 -2.968 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.930 -3.734 -2.160 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.337 -1.296 -2.235 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.984 -3.901 -0.899 1.00 9.49 C ATOM 0 H ILE A 36 -9.215 -4.282 -4.857 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.422 -2.547 -4.283 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.576 -2.334 -3.077 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.968 -3.722 -1.827 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.814 -4.602 -2.809 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.897 -1.179 -1.245 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.196 -0.378 -2.805 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.403 -1.502 -2.137 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.238 -4.821 -0.373 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.945 -3.945 -1.227 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.117 -3.051 -0.229 1.00 9.49 H new ATOM 582 N PRO A 37 -10.668 -0.331 -5.445 1.00 8.65 N ATOM 583 CA PRO A 37 -10.213 0.890 -6.062 1.00 9.18 C ATOM 584 C PRO A 37 -9.059 1.665 -5.392 1.00 9.85 C ATOM 585 O PRO A 37 -9.155 1.890 -4.192 1.00 8.51 O ATOM 586 CB PRO A 37 -11.514 1.739 -6.085 1.00 11.42 C ATOM 587 CG PRO A 37 -12.566 0.710 -6.506 1.00 9.27 C ATOM 588 CD PRO A 37 -12.130 -0.446 -5.546 1.00 8.33 C ATOM 0 HA PRO A 37 -9.753 0.661 -7.023 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.735 2.171 -5.109 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.448 2.566 -6.792 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.587 1.048 -6.329 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.498 0.438 -7.559 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.602 -0.345 -4.568 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.422 -1.418 -5.942 1.00 8.33 H new ATOM 596 N PRO A 38 -7.954 2.095 -5.995 1.00 8.71 N ATOM 597 CA PRO A 38 -6.892 2.973 -5.384 1.00 9.08 C ATOM 598 C PRO A 38 -7.359 4.274 -4.703 1.00 9.28 C ATOM 599 O PRO A 38 -6.755 4.774 -3.777 1.00 6.50 O ATOM 600 CB PRO A 38 -5.946 3.202 -6.657 1.00 10.31 C ATOM 601 CG PRO A 38 -5.930 1.869 -7.322 1.00 10.81 C ATOM 602 CD PRO A 38 -7.396 1.358 -7.129 1.00 12.00 C ATOM 0 HA PRO A 38 -6.416 2.511 -4.519 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.341 3.975 -7.317 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.945 3.515 -6.362 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.666 1.948 -8.377 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.205 1.198 -6.862 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.987 1.528 -8.029 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.409 0.285 -6.937 1.00 12.00 H new ATOM 610 N ASP A 39 -8.521 4.798 -5.200 1.00 11.20 N ATOM 611 CA ASP A 39 -9.179 5.854 -4.507 1.00 14.96 C ATOM 612 C ASP A 39 -9.682 5.445 -3.038 1.00 13.99 C ATOM 613 O ASP A 39 -9.646 6.322 -2.189 1.00 13.75 O ATOM 614 CB ASP A 39 -10.493 6.379 -5.263 1.00 24.16 C ATOM 615 CG ASP A 39 -10.058 6.866 -6.609 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.084 7.670 -6.642 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.644 6.447 -7.636 1.00 34.22 O ATOM 0 H ASP A 39 -8.979 4.489 -6.057 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.408 6.623 -4.458 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.227 5.579 -5.361 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.969 7.181 -4.698 1.00 24.16 H new ATOM 622 N GLN A 40 -10.149 4.163 -2.807 1.00 11.60 N ATOM 623 CA GLN A 40 -10.585 3.834 -1.412 1.00 10.76 C ATOM 624 C GLN A 40 -9.425 3.264 -0.581 1.00 8.01 C ATOM 625 O GLN A 40 -9.533 3.100 0.611 1.00 8.96 O ATOM 626 CB GLN A 40 -11.558 2.692 -1.460 1.00 11.14 C ATOM 627 CG GLN A 40 -12.793 3.043 -2.271 1.00 14.85 C ATOM 628 CD GLN A 40 -13.618 1.768 -2.599 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.536 0.679 -2.048 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.431 1.975 -3.640 1.00 18.16 N ATOM 0 H GLN A 40 -10.226 3.416 -3.497 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.986 4.754 -0.986 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.073 1.818 -1.895 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.853 2.422 -0.446 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.411 3.748 -1.715 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.498 3.538 -3.196 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.476 2.896 -4.077 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.006 1.212 -3.997 1.00 18.16 H new ATOM 639 N GLN A 41 -8.285 3.053 -1.146 1.00 6.52 N ATOM 640 CA GLN A 41 -7.167 2.506 -0.439 1.00 3.87 C ATOM 641 C GLN A 41 -6.315 3.579 0.171 1.00 4.79 C ATOM 642 O GLN A 41 -5.734 4.443 -0.531 1.00 6.34 O ATOM 643 CB GLN A 41 -6.315 1.676 -1.431 1.00 4.20 C ATOM 644 CG GLN A 41 -6.929 0.396 -1.940 1.00 3.20 C ATOM 645 CD GLN A 41 -5.847 -0.187 -2.810 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.749 -0.360 -2.302 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.143 -0.444 -4.080 1.00 7.13 N ATOM 0 H GLN A 41 -8.096 3.257 -2.127 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.542 1.881 0.371 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.080 2.306 -2.289 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.370 1.432 -0.947 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.194 -0.276 -1.123 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.841 0.585 -2.506 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.086 -0.272 -4.429 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.427 -0.813 -4.706 1.00 7.13 H new ATOM 656 N ARG A 42 -6.077 3.515 1.466 1.00 5.73 N ATOM 657 CA ARG A 42 -5.100 4.286 2.165 1.00 6.97 C ATOM 658 C ARG A 42 -4.123 3.276 2.717 1.00 7.15 C ATOM 659 O ARG A 42 -4.436 2.156 3.097 1.00 7.33 O ATOM 660 CB ARG A 42 -5.699 5.211 3.281 1.00 13.23 C ATOM 661 CG ARG A 42 -6.896 6.041 2.757 1.00 21.27 C ATOM 662 CD ARG A 42 -7.497 6.969 3.917 1.00 26.14 C ATOM 663 NE ARG A 42 -8.232 8.109 3.182 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.085 8.919 3.815 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.658 8.720 4.972 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.370 10.052 3.217 1.00 36.39 N ATOM 0 H ARG A 42 -6.594 2.886 2.081 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.620 4.996 1.492 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.021 4.601 4.125 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.925 5.883 3.651 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.576 6.660 1.919 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.671 5.373 2.382 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.179 6.408 4.556 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.707 7.359 4.559 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.062 8.248 2.186 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.468 7.865 5.495 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.295 9.419 5.352 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.946 10.274 2.316 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.015 10.711 3.653 1.00 36.39 H new ATOM 680 N LEU A 43 -2.856 3.616 2.651 1.00 4.65 N ATOM 681 CA LEU A 43 -1.846 2.724 3.102 1.00 3.51 C ATOM 682 C LEU A 43 -0.955 3.278 4.221 1.00 5.56 C ATOM 683 O LEU A 43 -0.305 4.308 4.073 1.00 4.19 O ATOM 684 CB LEU A 43 -0.888 2.360 1.909 1.00 3.74 C ATOM 685 CG LEU A 43 -1.583 1.529 0.839 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.634 1.455 -0.393 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.990 0.137 1.272 1.00 6.41 C ATOM 0 H LEU A 43 -2.514 4.506 2.288 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.390 1.865 3.495 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.505 3.277 1.461 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.029 1.809 2.292 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.524 2.027 0.606 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.104 0.865 -1.179 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.438 2.462 -0.763 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.306 0.987 -0.101 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.476 -0.375 0.442 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.105 -0.423 1.575 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.682 0.205 2.112 1.00 6.41 H new ATOM 699 N ILE A 44 -1.004 2.619 5.370 1.00 4.58 N ATOM 700 CA ILE A 44 -0.179 2.940 6.527 1.00 5.55 C ATOM 701 C ILE A 44 1.088 2.163 6.515 1.00 5.46 C ATOM 702 O ILE A 44 1.046 1.003 6.092 1.00 6.04 O ATOM 703 CB ILE A 44 -1.032 2.811 7.845 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.990 3.992 8.048 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.157 2.554 9.114 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.040 4.198 6.903 1.00 13.90 C ATOM 0 H ILE A 44 -1.631 1.830 5.528 1.00 4.58 H new ATOM 0 HA ILE A 44 0.143 3.980 6.484 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.648 1.923 7.706 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.523 3.850 8.988 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.402 4.904 8.149 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.801 2.474 9.990 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.402 1.627 8.989 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.539 3.382 9.250 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.671 5.056 7.138 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.521 4.376 5.961 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.660 3.306 6.813 1.00 13.90 H new ATOM 718 N PHE A 45 2.234 2.758 6.886 1.00 6.75 N ATOM 719 CA PHE A 45 3.514 2.094 7.023 1.00 4.70 C ATOM 720 C PHE A 45 4.156 2.836 8.132 1.00 6.34 C ATOM 721 O PHE A 45 4.340 4.025 8.099 1.00 5.45 O ATOM 722 CB PHE A 45 4.301 2.098 5.685 1.00 5.51 C ATOM 723 CG PHE A 45 5.853 1.850 5.907 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.148 0.655 6.612 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.865 2.628 5.392 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.461 0.310 6.872 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.203 2.296 5.722 1.00 6.64 C ATOM 728 CZ PHE A 45 8.533 1.092 6.393 1.00 6.84 C ATOM 0 H PHE A 45 2.282 3.753 7.104 1.00 6.75 H new ATOM 0 HA PHE A 45 3.451 1.030 7.253 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.901 1.327 5.027 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.155 3.054 5.181 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.346 0.014 6.946 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.645 3.470 4.753 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.670 -0.576 7.453 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.994 2.981 5.454 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.560 0.787 6.531 1.00 6.84 H new ATOM 738 N ALA A 46 4.597 2.111 9.160 1.00 6.53 N ATOM 739 CA ALA A 46 5.285 2.711 10.292 1.00 7.15 C ATOM 740 C ALA A 46 4.511 3.792 11.075 1.00 9.00 C ATOM 741 O ALA A 46 5.108 4.733 11.601 1.00 11.15 O ATOM 742 CB ALA A 46 6.673 3.246 9.871 1.00 8.99 C ATOM 0 H ALA A 46 4.486 1.099 9.227 1.00 6.53 H new ATOM 0 HA ALA A 46 5.385 1.887 10.998 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.169 3.690 10.734 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.279 2.425 9.488 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.552 4.001 9.094 1.00 8.99 H new ATOM 748 N GLY A 47 3.153 3.590 11.118 1.00 9.35 N ATOM 749 CA GLY A 47 2.228 4.574 11.747 1.00 11.68 C ATOM 750 C GLY A 47 1.904 5.728 10.922 1.00 11.14 C ATOM 751 O GLY A 47 1.154 6.702 11.265 1.00 13.93 O ATOM 0 H GLY A 47 2.690 2.768 10.730 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.302 4.063 12.010 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.674 4.925 12.678 1.00 11.68 H new ATOM 755 N LYS A 48 2.472 5.754 9.707 1.00 10.47 N ATOM 756 CA LYS A 48 2.397 6.897 8.746 1.00 8.82 C ATOM 757 C LYS A 48 1.714 6.494 7.446 1.00 7.68 C ATOM 758 O LYS A 48 1.949 5.363 6.963 1.00 6.47 O ATOM 759 CB LYS A 48 3.881 7.383 8.479 1.00 9.74 C ATOM 760 CG LYS A 48 4.543 8.117 9.622 1.00 14.14 C ATOM 761 CD LYS A 48 6.022 8.409 9.309 1.00 16.32 C ATOM 762 CE LYS A 48 6.878 7.135 9.283 1.00 20.04 C ATOM 763 NZ LYS A 48 8.339 7.288 9.047 1.00 23.92 N ATOM 0 H LYS A 48 3.012 4.969 9.344 1.00 10.47 H new ATOM 0 HA LYS A 48 1.797 7.702 9.169 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.489 6.514 8.228 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.879 8.034 7.605 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.016 9.052 9.811 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.471 7.521 10.532 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.094 8.911 8.344 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.420 9.095 10.056 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.744 6.622 10.235 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.480 6.479 8.509 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.792 6.352 9.055 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.496 7.741 8.124 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.752 7.878 9.797 1.00 23.92 H new ATOM 777 N GLN A 49 0.944 7.343 6.817 1.00 8.89 N ATOM 778 CA GLN A 49 0.202 7.157 5.616 1.00 7.18 C ATOM 779 C GLN A 49 1.010 7.444 4.370 1.00 8.23 C ATOM 780 O GLN A 49 1.703 8.444 4.278 1.00 9.70 O ATOM 781 CB GLN A 49 -1.094 7.938 5.650 1.00 11.67 C ATOM 782 CG GLN A 49 -1.991 7.861 4.350 1.00 15.82 C ATOM 783 CD GLN A 49 -3.313 8.547 4.646 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.159 8.169 5.457 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.434 9.831 4.107 1.00 20.67 N ATOM 0 H GLN A 49 0.813 8.286 7.184 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.050 6.098 5.563 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.685 7.584 6.495 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.858 8.985 5.842 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.490 8.346 3.513 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.157 6.823 4.063 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.746 10.168 3.433 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.210 10.431 4.387 1.00 20.67 H new ATOM 794 N LEU A 50 0.951 6.541 3.374 1.00 6.51 N ATOM 795 CA LEU A 50 1.649 6.768 2.152 1.00 7.41 C ATOM 796 C LEU A 50 0.866 7.608 1.070 1.00 8.27 C ATOM 797 O LEU A 50 -0.245 7.289 0.612 1.00 8.34 O ATOM 798 CB LEU A 50 2.077 5.397 1.427 1.00 7.13 C ATOM 799 CG LEU A 50 2.871 4.405 2.337 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.978 3.025 1.688 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.279 4.926 2.672 1.00 9.11 C ATOM 0 H LEU A 50 0.427 5.667 3.415 1.00 6.51 H new ATOM 0 HA LEU A 50 2.513 7.343 2.487 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.179 4.897 1.063 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.685 5.636 0.554 1.00 7.13 H new ATOM 0 HG LEU A 50 2.308 4.322 3.267 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.535 2.357 2.344 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.979 2.622 1.523 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.496 3.111 0.733 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.793 4.204 3.306 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.844 5.066 1.750 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.199 5.878 3.197 1.00 9.11 H new ATOM 813 N GLU A 51 1.450 8.683 0.512 1.00 9.43 N ATOM 814 CA GLU A 51 0.882 9.492 -0.516 1.00 11.90 C ATOM 815 C GLU A 51 1.056 8.938 -1.973 1.00 11.49 C ATOM 816 O GLU A 51 2.169 8.566 -2.368 1.00 9.88 O ATOM 817 CB GLU A 51 1.487 10.896 -0.462 1.00 16.56 C ATOM 818 CG GLU A 51 0.810 11.998 -1.336 1.00 26.06 C ATOM 819 CD GLU A 51 1.544 13.288 -1.141 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.398 13.982 -0.078 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.400 13.612 -2.001 1.00 32.13 O ATOM 0 H GLU A 51 2.375 9.005 0.798 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.189 9.495 -0.311 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.472 11.231 0.575 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.533 10.825 -0.759 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.827 11.709 -2.387 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.237 12.113 -1.054 1.00 26.06 H new ATOM 828 N ASP A 52 -0.031 8.864 -2.760 1.00 12.71 N ATOM 829 CA ASP A 52 -0.302 8.098 -4.039 1.00 16.56 C ATOM 830 C ASP A 52 0.828 8.252 -5.111 1.00 15.83 C ATOM 831 O ASP A 52 1.283 7.232 -5.630 1.00 17.21 O ATOM 832 CB ASP A 52 -1.727 8.548 -4.597 1.00 21.05 C ATOM 833 CG ASP A 52 -2.786 8.210 -3.616 1.00 25.12 C ATOM 834 OD1 ASP A 52 -3.040 8.961 -2.642 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.408 7.139 -3.775 1.00 28.37 O ATOM 0 H ASP A 52 -0.859 9.400 -2.502 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.311 7.032 -3.810 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.729 9.621 -4.791 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.928 8.052 -5.547 1.00 21.05 H new ATOM 840 N GLY A 53 1.150 9.561 -5.359 1.00 15.00 N ATOM 841 CA GLY A 53 2.053 9.960 -6.418 1.00 11.77 C ATOM 842 C GLY A 53 3.516 9.804 -6.197 1.00 11.10 C ATOM 843 O GLY A 53 4.314 9.971 -7.098 1.00 11.25 O ATOM 0 H GLY A 53 0.778 10.342 -4.818 1.00 15.00 H new ATOM 0 HA2 GLY A 53 1.790 9.392 -7.310 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.861 11.010 -6.640 1.00 11.77 H new ATOM 847 N ARG A 54 3.901 9.451 -4.942 1.00 8.53 N ATOM 848 CA ARG A 54 5.241 9.394 -4.478 1.00 9.05 C ATOM 849 C ARG A 54 5.653 7.958 -4.637 1.00 8.96 C ATOM 850 O ARG A 54 4.955 7.045 -4.972 1.00 11.60 O ATOM 851 CB ARG A 54 5.424 9.789 -3.002 1.00 7.97 C ATOM 852 CG ARG A 54 4.999 11.251 -2.731 1.00 9.62 C ATOM 853 CD ARG A 54 5.454 11.717 -1.287 1.00 12.20 C ATOM 854 NE ARG A 54 4.840 13.018 -1.016 1.00 18.23 N ATOM 855 CZ ARG A 54 4.986 13.705 0.147 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.981 13.368 1.000 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.022 14.572 0.430 1.00 23.38 N ATOM 0 H ARG A 54 3.226 9.194 -4.222 1.00 8.53 H new ATOM 0 HA ARG A 54 5.837 10.107 -5.048 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.837 9.119 -2.373 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.469 9.658 -2.719 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.438 11.906 -3.483 1.00 9.62 H new ATOM 0 HG3 ARG A 54 3.917 11.341 -2.822 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.148 10.988 -0.537 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.540 11.790 -1.235 1.00 12.20 H new ATOM 0 HE ARG A 54 4.265 13.436 -1.748 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.615 12.603 0.768 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.097 13.879 1.875 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.236 14.688 -0.210 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.067 15.123 1.288 1.00 23.38 H new ATOM 871 N THR A 55 7.008 7.757 -4.443 1.00 9.05 N ATOM 872 CA THR A 55 7.622 6.400 -4.685 1.00 9.03 C ATOM 873 C THR A 55 7.855 5.648 -3.406 1.00 8.15 C ATOM 874 O THR A 55 7.999 6.224 -2.297 1.00 5.91 O ATOM 875 CB THR A 55 8.905 6.386 -5.508 1.00 11.15 C ATOM 876 OG1 THR A 55 10.073 6.918 -4.839 1.00 11.95 O ATOM 877 CG2 THR A 55 8.661 7.134 -6.826 1.00 11.71 C ATOM 0 H THR A 55 7.662 8.477 -4.136 1.00 9.05 H new ATOM 0 HA THR A 55 6.866 5.901 -5.290 1.00 9.03 H new ATOM 0 HB THR A 55 9.140 5.336 -5.682 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.923 7.861 -4.618 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.574 7.129 -7.422 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.863 6.642 -7.381 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.373 8.163 -6.612 1.00 11.71 H new ATOM 885 N LEU A 56 8.132 4.366 -3.483 1.00 6.91 N ATOM 886 CA LEU A 56 8.452 3.548 -2.282 1.00 8.29 C ATOM 887 C LEU A 56 9.797 3.970 -1.669 1.00 8.05 C ATOM 888 O LEU A 56 10.029 3.948 -0.468 1.00 10.17 O ATOM 889 CB LEU A 56 8.547 1.984 -2.577 1.00 6.60 C ATOM 890 CG LEU A 56 7.223 1.245 -2.732 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.594 1.559 -4.137 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.264 -0.242 -2.485 1.00 8.64 C ATOM 0 H LEU A 56 8.148 3.844 -4.359 1.00 6.91 H new ATOM 0 HA LEU A 56 7.623 3.729 -1.598 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.127 1.842 -3.489 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.107 1.516 -1.767 1.00 6.60 H new ATOM 0 HG LEU A 56 6.592 1.629 -1.931 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.648 1.027 -4.239 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.419 2.631 -4.226 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.278 1.237 -4.922 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.268 -0.661 -2.624 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.955 -0.709 -3.187 1.00 8.64 H new ATOM 0 HD23 LEU A 56 7.599 -0.432 -1.465 1.00 8.64 H new ATOM 904 N SER A 57 10.784 4.432 -2.521 1.00 8.92 N ATOM 905 CA SER A 57 12.064 5.036 -2.181 1.00 9.00 C ATOM 906 C SER A 57 11.971 6.250 -1.316 1.00 9.44 C ATOM 907 O SER A 57 12.652 6.318 -0.275 1.00 10.91 O ATOM 908 CB SER A 57 12.952 5.429 -3.445 1.00 10.32 C ATOM 909 OG SER A 57 14.282 5.942 -3.215 1.00 13.59 O ATOM 0 H SER A 57 10.663 4.372 -3.532 1.00 8.92 H new ATOM 0 HA SER A 57 12.544 4.232 -1.623 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.041 4.545 -4.076 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.402 6.176 -4.018 1.00 10.32 H new ATOM 0 HG SER A 57 14.710 6.139 -4.074 1.00 13.59 H new ATOM 915 N ASP A 58 11.028 7.194 -1.615 1.00 9.11 N ATOM 916 CA ASP A 58 10.714 8.300 -0.750 1.00 7.91 C ATOM 917 C ASP A 58 10.395 8.004 0.682 1.00 9.12 C ATOM 918 O ASP A 58 10.834 8.678 1.612 1.00 8.61 O ATOM 919 CB ASP A 58 9.436 9.106 -1.344 1.00 8.41 C ATOM 920 CG ASP A 58 9.696 9.689 -2.678 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.483 10.632 -2.714 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.228 9.188 -3.707 1.00 11.70 O ATOM 0 H ASP A 58 10.480 7.180 -2.475 1.00 9.11 H new ATOM 0 HA ASP A 58 11.648 8.861 -0.738 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.583 8.430 -1.408 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.160 9.902 -0.652 1.00 8.41 H new ATOM 927 N TYR A 59 9.702 6.922 0.946 1.00 7.97 N ATOM 928 CA TYR A 59 9.309 6.475 2.303 1.00 8.45 C ATOM 929 C TYR A 59 10.199 5.445 2.843 1.00 10.98 C ATOM 930 O TYR A 59 10.063 5.004 3.949 1.00 12.95 O ATOM 931 CB TYR A 59 7.861 5.904 2.115 1.00 7.94 C ATOM 932 CG TYR A 59 6.912 7.030 1.797 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.621 7.989 2.806 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.083 7.048 0.650 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.681 9.010 2.555 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.083 7.969 0.511 1.00 6.52 C ATOM 937 CZ TYR A 59 4.844 8.967 1.465 1.00 6.76 C ATOM 938 OH TYR A 59 3.906 10.000 1.224 1.00 7.63 O ATOM 0 H TYR A 59 9.375 6.293 0.212 1.00 7.97 H new ATOM 0 HA TYR A 59 9.363 7.296 3.018 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.851 5.168 1.311 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.541 5.390 3.021 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.119 7.936 3.763 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.244 6.319 -0.131 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.617 9.846 3.236 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.454 7.926 -0.366 1.00 6.52 H new ATOM 0 HH TYR A 59 4.253 10.846 1.577 1.00 7.63 H new ATOM 948 N ASN A 60 11.217 5.013 2.074 1.00 12.38 N ATOM 949 CA ASN A 60 12.328 4.106 2.575 1.00 13.94 C ATOM 950 C ASN A 60 11.666 2.732 2.965 1.00 14.16 C ATOM 951 O ASN A 60 11.885 2.160 4.054 1.00 14.26 O ATOM 952 CB ASN A 60 13.177 4.716 3.746 1.00 19.23 C ATOM 953 CG ASN A 60 14.340 3.784 4.050 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.884 3.133 3.176 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.807 3.772 5.320 1.00 24.09 N ATOM 0 H ASN A 60 11.314 5.267 1.091 1.00 12.38 H new ATOM 0 HA ASN A 60 13.060 3.971 1.779 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.548 5.703 3.468 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.557 4.846 4.633 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.626 3.212 5.557 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.340 4.323 6.040 1.00 24.09 H new ATOM 962 N ILE A 61 10.799 2.175 2.057 1.00 11.08 N ATOM 963 CA ILE A 61 10.199 0.871 2.272 1.00 11.78 C ATOM 964 C ILE A 61 11.211 -0.127 1.632 1.00 13.74 C ATOM 965 O ILE A 61 11.606 -0.089 0.467 1.00 14.60 O ATOM 966 CB ILE A 61 8.863 0.810 1.627 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.959 1.898 2.226 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.278 -0.656 1.763 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.646 2.113 1.461 1.00 11.42 C ATOM 0 H ILE A 61 10.521 2.627 1.186 1.00 11.08 H new ATOM 0 HA ILE A 61 10.027 0.641 3.323 1.00 11.78 H new ATOM 0 HB ILE A 61 8.931 1.017 0.559 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.727 1.635 3.258 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.509 2.838 2.253 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.297 -0.702 1.290 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.950 -1.362 1.275 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.184 -0.914 2.818 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.066 2.897 1.948 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.867 2.409 0.435 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.072 1.186 1.456 1.00 11.42 H new ATOM 981 N GLN A 62 11.652 -1.115 2.417 1.00 13.97 N ATOM 982 CA GLN A 62 12.660 -2.141 2.310 1.00 15.52 C ATOM 983 C GLN A 62 12.092 -3.541 2.456 1.00 13.94 C ATOM 984 O GLN A 62 10.996 -3.691 2.958 1.00 12.15 O ATOM 985 CB GLN A 62 13.712 -1.935 3.444 1.00 19.53 C ATOM 986 CG GLN A 62 14.492 -0.617 3.178 1.00 26.38 C ATOM 987 CD GLN A 62 15.511 -0.336 4.233 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.005 -0.317 5.363 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.854 -0.120 3.993 1.00 32.71 N ATOM 0 H GLN A 62 11.201 -1.215 3.327 1.00 13.97 H new ATOM 0 HA GLN A 62 13.101 -2.054 1.317 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.216 -1.890 4.414 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.400 -2.780 3.477 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.985 -0.679 2.208 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.789 0.214 3.125 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.213 -0.148 3.039 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.487 0.068 4.770 1.00 32.71 H new ATOM 998 N LYS A 63 12.894 -4.578 2.144 1.00 11.73 N ATOM 999 CA LYS A 63 12.439 -5.939 2.151 1.00 11.97 C ATOM 1000 C LYS A 63 11.958 -6.450 3.519 1.00 10.41 C ATOM 1001 O LYS A 63 12.559 -6.310 4.570 1.00 9.59 O ATOM 1002 CB LYS A 63 13.525 -6.910 1.490 1.00 13.73 C ATOM 1003 CG LYS A 63 14.785 -7.290 2.208 1.00 16.98 C ATOM 1004 CD LYS A 63 15.528 -8.405 1.508 1.00 20.19 C ATOM 1005 CE LYS A 63 14.904 -9.798 1.794 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.178 -10.241 3.191 1.00 25.97 N ATOM 0 H LYS A 63 13.874 -4.471 1.883 1.00 11.73 H new ATOM 0 HA LYS A 63 11.542 -5.951 1.532 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.010 -7.839 1.244 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.825 -6.453 0.547 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.433 -6.417 2.287 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.542 -7.600 3.225 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.526 -8.222 0.434 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.569 -8.403 1.830 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.827 -9.757 1.628 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.307 -10.529 1.093 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.949 -10.939 3.189 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.456 -9.421 3.767 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.321 -10.672 3.593 1.00 25.97 H new ATOM 1020 N GLU A 64 10.709 -6.990 3.511 1.00 10.04 N ATOM 1021 CA GLU A 64 10.016 -7.685 4.648 1.00 10.94 C ATOM 1022 C GLU A 64 9.383 -6.661 5.536 1.00 9.74 C ATOM 1023 O GLU A 64 9.172 -6.858 6.775 1.00 9.42 O ATOM 1024 CB GLU A 64 10.835 -8.923 5.205 1.00 18.31 C ATOM 1025 CG GLU A 64 11.033 -10.050 4.163 1.00 24.16 C ATOM 1026 CD GLU A 64 11.812 -11.202 4.685 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.264 -12.101 5.351 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.067 -11.148 4.550 1.00 32.61 O ATOM 0 H GLU A 64 10.125 -6.955 2.676 1.00 10.04 H new ATOM 0 HA GLU A 64 9.141 -8.263 4.351 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.811 -8.579 5.547 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.318 -9.329 6.074 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.057 -10.402 3.829 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.541 -9.642 3.289 1.00 24.16 H new ATOM 1035 N SER A 65 9.021 -5.525 4.911 1.00 6.85 N ATOM 1036 CA SER A 65 8.198 -4.503 5.393 1.00 6.90 C ATOM 1037 C SER A 65 6.746 -4.963 5.427 1.00 4.72 C ATOM 1038 O SER A 65 6.307 -5.869 4.686 1.00 3.91 O ATOM 1039 CB SER A 65 8.394 -3.205 4.617 1.00 7.28 C ATOM 1040 OG SER A 65 7.492 -2.172 5.017 1.00 10.56 O ATOM 0 H SER A 65 9.352 -5.322 3.968 1.00 6.85 H new ATOM 0 HA SER A 65 8.489 -4.279 6.419 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.418 -2.858 4.754 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.263 -3.401 3.553 1.00 7.28 H new ATOM 0 HG SER A 65 7.939 -1.577 5.654 1.00 10.56 H new ATOM 1046 N THR A 66 5.993 -4.309 6.412 1.00 4.48 N ATOM 1047 CA THR A 66 4.611 -4.665 6.679 1.00 3.80 C ATOM 1048 C THR A 66 3.808 -3.343 6.506 1.00 4.60 C ATOM 1049 O THR A 66 3.780 -2.429 7.314 1.00 5.33 O ATOM 1050 CB THR A 66 4.467 -5.318 8.086 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.355 -6.471 8.236 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.021 -5.755 8.281 1.00 3.40 C ATOM 0 H THR A 66 6.354 -3.555 6.997 1.00 4.48 H new ATOM 0 HA THR A 66 4.226 -5.423 5.997 1.00 3.80 H new ATOM 0 HB THR A 66 4.747 -4.583 8.840 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.242 -6.857 9.130 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.909 -6.214 9.263 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.366 -4.887 8.209 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.752 -6.477 7.510 1.00 3.40 H new ATOM 1060 N LEU A 67 3.054 -3.279 5.414 1.00 4.17 N ATOM 1061 CA LEU A 67 2.107 -2.210 5.232 1.00 3.85 C ATOM 1062 C LEU A 67 0.812 -2.524 5.942 1.00 3.80 C ATOM 1063 O LEU A 67 0.553 -3.703 6.137 1.00 5.54 O ATOM 1064 CB LEU A 67 1.846 -1.987 3.716 1.00 7.18 C ATOM 1065 CG LEU A 67 3.015 -1.934 2.792 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.559 -1.421 1.362 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.185 -0.909 3.262 1.00 11.66 C ATOM 0 H LEU A 67 3.087 -3.955 4.651 1.00 4.17 H new ATOM 0 HA LEU A 67 2.523 -1.298 5.660 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.188 -2.785 3.372 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.296 -1.052 3.609 1.00 7.18 H new ATOM 0 HG LEU A 67 3.404 -2.952 2.784 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.421 -1.386 0.696 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.811 -2.101 0.953 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.131 -0.423 1.453 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.999 -0.929 2.537 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.780 0.101 3.325 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.562 -1.211 4.239 1.00 11.66 H new ATOM 1079 N HIS A 68 0.008 -1.521 6.271 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.283 -1.704 6.915 1.00 4.17 C ATOM 1081 C HIS A 68 -2.365 -1.024 5.985 1.00 5.32 C ATOM 1082 O HIS A 68 -2.420 0.209 5.839 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.266 -1.049 8.292 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.236 -1.718 9.208 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.065 -1.378 9.323 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.426 -2.793 10.027 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.606 -2.218 10.188 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.739 -3.062 10.670 1.00 16.30 N ATOM 0 H HIS A 68 0.240 -0.543 6.095 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.513 -2.761 7.053 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.033 0.011 8.191 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.256 -1.117 8.743 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.350 -3.339 10.144 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.650 -2.206 10.464 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.901 -3.775 11.381 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.262 -1.809 5.336 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.185 -1.300 4.395 1.00 3.97 C ATOM 1098 C LEU A 69 -5.451 -0.876 5.083 1.00 5.07 C ATOM 1099 O LEU A 69 -5.997 -1.655 5.863 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.534 -2.380 3.282 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.714 -2.084 2.300 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.461 -0.845 1.445 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.954 -3.380 1.522 1.00 9.96 C ATOM 0 H LEU A 69 -3.333 -2.816 5.480 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.720 -0.440 3.913 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.637 -2.541 2.684 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.752 -3.320 3.789 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.629 -1.815 2.828 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.309 -0.682 0.780 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.335 0.024 2.091 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.558 -0.990 0.852 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.772 -3.235 0.816 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.049 -3.651 0.978 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.212 -4.179 2.217 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.939 0.325 4.796 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.118 0.904 5.294 1.00 6.26 C ATOM 1117 C VAL A 70 -8.071 1.210 4.127 1.00 9.22 C ATOM 1118 O VAL A 70 -7.657 1.765 3.095 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.756 2.130 6.039 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.052 2.730 6.601 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.707 1.869 7.108 1.00 8.54 C ATOM 0 H VAL A 70 -5.455 0.949 4.150 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.633 0.222 5.970 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.284 2.850 5.370 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.821 3.638 7.158 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.728 2.970 5.780 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.529 2.009 7.265 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.476 2.800 7.626 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.090 1.141 7.823 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.802 1.479 6.642 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.401 0.815 4.238 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.419 0.986 3.176 1.00 16.06 C ATOM 1133 C LEU A 71 -11.385 2.136 3.569 1.00 18.09 C ATOM 1134 O LEU A 71 -11.964 2.200 4.672 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.218 -0.311 2.842 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.467 -1.401 2.085 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.462 -2.156 2.952 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.453 -2.375 1.466 1.00 19.57 C ATOM 0 H LEU A 71 -9.772 0.371 5.078 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.879 1.235 2.263 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.584 -0.736 3.777 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.093 -0.030 2.256 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.892 -0.901 1.306 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -8.963 -2.917 2.352 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -8.721 -1.458 3.342 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -9.983 -2.633 3.782 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.909 -3.150 0.927 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.054 -2.833 2.252 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.105 -1.842 0.774 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.512 3.133 2.646 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.359 4.236 2.857 1.00 25.83 C ATOM 1152 C ARG A 72 -13.838 3.832 2.641 1.00 27.74 C ATOM 1153 O ARG A 72 -14.070 3.165 1.662 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.970 5.456 2.037 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.731 6.724 2.339 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.450 7.962 1.430 1.00 34.05 C ATOM 1157 NE ARG A 72 -13.002 9.155 2.178 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.837 10.391 1.648 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -12.038 10.562 0.608 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.426 11.390 2.205 1.00 35.02 N ATOM 0 H ARG A 72 -11.013 3.150 1.756 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.237 4.540 3.896 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.908 5.648 2.189 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.103 5.218 0.982 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.796 6.499 2.283 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.519 7.007 3.370 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.382 8.077 1.244 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.932 7.852 0.459 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.490 9.031 3.065 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.547 9.764 0.206 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.913 11.492 0.208 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -14.006 11.244 3.032 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.313 12.328 1.820 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.797 4.351 3.416 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.202 4.332 3.073 1.00 30.76 C ATOM 1176 C LEU A 73 -16.679 5.653 2.365 1.00 32.18 C ATOM 1177 O LEU A 73 -16.101 6.719 2.466 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.007 4.119 4.387 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.565 2.897 5.273 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.466 2.693 6.544 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.489 1.595 4.430 1.00 29.11 C ATOM 0 H LEU A 73 -14.604 4.801 4.311 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.372 3.525 2.361 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.931 5.025 4.988 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -18.059 3.995 4.130 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.567 3.134 5.641 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.107 1.834 7.111 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.421 3.585 7.169 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.497 2.518 6.235 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.181 0.766 5.068 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.469 1.380 4.003 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.764 1.724 3.627 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.821 5.563 1.676 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.498 6.615 0.908 1.00 35.33 C ATOM 1195 C ARG A 74 -19.213 7.622 1.842 1.00 36.22 C ATOM 1196 O ARG A 74 -19.596 8.747 1.461 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.608 5.966 0.044 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.098 5.064 -1.077 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.217 5.800 -2.083 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.950 4.898 -3.228 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.621 5.208 -4.488 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.342 6.435 -4.886 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.661 4.272 -5.418 1.00 41.93 N ATOM 0 H ARG A 74 -18.337 4.684 1.637 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.743 7.126 0.310 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.260 5.382 0.693 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.218 6.756 -0.393 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.533 4.239 -0.643 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.949 4.627 -1.599 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.712 6.709 -2.425 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.281 6.104 -1.615 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.028 3.901 -3.028 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.371 7.206 -4.219 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.097 6.612 -5.860 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.941 3.322 -5.174 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.412 4.499 -6.381 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.438 7.182 3.113 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.979 8.112 4.094 1.00 36.07 C ATOM 1219 C GLY A 75 -18.860 8.983 4.822 1.00 36.16 C ATOM 1220 O GLY A 75 -19.174 9.966 5.466 1.00 36.26 O ATOM 0 H GLY A 75 -19.258 6.237 3.451 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.685 8.780 3.600 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.539 7.553 4.844 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.562 8.615 4.776 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.540 9.283 5.617 1.00 36.19 C ATOM 1226 C GLY A 76 -15.357 9.648 4.690 1.00 36.20 C ATOM 1227 O GLY A 76 -14.239 9.067 4.771 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.560 10.506 3.819 1.00 0.00 O ATOM 0 H GLY A 76 -17.199 7.873 4.178 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.951 10.176 6.087 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.211 8.624 6.420 1.00 36.19 H new TER 1232 GLY A 76