USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 55 THR OG1 : rot -45:sc= 0.818 USER MOD Set 1.2: A 57 SER OG : rot -34:sc= 0.0669 USER MOD Single : A 1 MET CE :methyl -143:sc=-0.00448 (180deg=-0.272) USER MOD Single : A 1 MET N :NH3+ -168:sc= 2.56 (180deg=2.25) USER MOD Single : A 2 GLN : amide:sc= -0.265 K(o=-0.27,f=-2.7!) USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00124) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -147:sc= 1.27 (180deg=-0.384!) 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 180:sc= 0.00439 USER MOD Single : A 25 ASN : amide:sc= 0.492 K(o=0.49,f=-0.02) USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 0.885 (180deg=0.881) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.4 K(o=-0.4,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.0056 X(o=0.0056,f=-0.071) USER MOD Single : A 41 GLN : amide:sc= -0.0252 K(o=-0.025,f=-1.8) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.827 K(o=0.83,f=-3.8!) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.45 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 63 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00903) USER MOD Single : A 65 SER OG : rot 91:sc= 0.78 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.00656 X(o=-0.0066,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.357 -5.003 -4.281 1.00 0.78 N ATOM 2 CA MET A 1 12.205 -5.019 -2.810 1.00 0.70 C ATOM 3 C MET A 1 10.913 -5.648 -2.415 1.00 0.62 C ATOM 4 O MET A 1 9.890 -5.222 -2.948 1.00 0.68 O ATOM 5 CB MET A 1 12.350 -3.573 -2.305 1.00 0.75 C ATOM 6 CG MET A 1 12.290 -3.487 -0.779 1.00 0.79 C ATOM 7 SD MET A 1 12.550 -1.792 -0.176 1.00 1.10 S ATOM 8 CE MET A 1 10.804 -1.296 -0.244 1.00 0.84 C ATOM 0 H1 MET A 1 13.336 -4.752 -4.526 1.00 0.78 H new ATOM 0 H2 MET A 1 12.135 -5.944 -4.663 1.00 0.78 H new ATOM 0 H3 MET A 1 11.707 -4.301 -4.690 1.00 0.78 H new ATOM 0 HA MET A 1 12.979 -5.630 -2.346 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.297 -3.161 -2.654 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.558 -2.959 -2.734 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.321 -3.849 -0.434 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.047 -4.144 -0.350 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.733 -0.256 -0.562 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.273 -1.930 -0.954 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.356 -1.404 0.744 1.00 0.84 H new ATOM 20 N GLN A 2 10.897 -6.709 -1.588 1.00 0.59 N ATOM 21 CA GLN A 2 9.701 -7.376 -1.179 1.00 0.56 C ATOM 22 C GLN A 2 9.035 -6.651 -0.059 1.00 0.50 C ATOM 23 O GLN A 2 9.642 -6.319 0.959 1.00 0.60 O ATOM 24 CB GLN A 2 10.052 -8.816 -0.772 1.00 0.71 C ATOM 25 CG GLN A 2 8.885 -9.688 -0.303 1.00 1.15 C ATOM 26 CD GLN A 2 9.172 -11.167 -0.086 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.230 -11.954 -0.173 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.452 -11.517 0.209 1.00 1.72 N ATOM 0 H GLN A 2 11.744 -7.115 -1.191 1.00 0.59 H new ATOM 0 HA GLN A 2 8.996 -7.394 -2.010 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.526 -9.306 -1.622 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.792 -8.776 0.027 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.508 -9.275 0.633 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.082 -9.602 -1.035 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.177 -10.801 0.262 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.687 -12.495 0.377 1.00 1.72 H new ATOM 37 N ILE A 3 7.710 -6.440 -0.149 1.00 0.44 N ATOM 38 CA ILE A 3 6.907 -5.881 0.894 1.00 0.42 C ATOM 39 C ILE A 3 5.611 -6.616 0.924 1.00 0.40 C ATOM 40 O ILE A 3 5.187 -7.300 -0.006 1.00 0.50 O ATOM 41 CB ILE A 3 6.695 -4.401 0.768 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.165 -4.056 -0.635 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.964 -3.592 1.081 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.181 -2.886 -0.625 1.00 0.72 C ATOM 0 H ILE A 3 7.174 -6.669 -0.986 1.00 0.44 H new ATOM 0 HA ILE A 3 7.441 -6.003 1.836 1.00 0.42 H new ATOM 0 HB ILE A 3 5.951 -4.119 1.513 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.005 -3.813 -1.286 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.676 -4.933 -1.059 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.753 -2.528 0.974 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.284 -3.798 2.102 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.756 -3.876 0.389 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.841 -2.688 -1.641 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.325 -3.136 0.002 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.675 -1.999 -0.228 1.00 0.72 H new ATOM 56 N PHE A 4 4.867 -6.495 2.038 1.00 0.37 N ATOM 57 CA PHE A 4 3.637 -7.210 2.186 1.00 0.38 C ATOM 58 C PHE A 4 2.652 -6.108 2.373 1.00 0.39 C ATOM 59 O PHE A 4 2.868 -5.187 3.159 1.00 0.60 O ATOM 60 CB PHE A 4 3.606 -8.021 3.493 1.00 0.45 C ATOM 61 CG PHE A 4 4.802 -8.904 3.594 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.030 -9.866 2.640 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.688 -8.753 4.635 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.194 -10.592 2.728 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.799 -9.561 4.671 1.00 1.40 C ATOM 66 CZ PHE A 4 7.081 -10.570 3.779 1.00 0.85 C ATOM 0 H PHE A 4 5.115 -5.905 2.833 1.00 0.37 H new ATOM 0 HA PHE A 4 3.466 -7.891 1.352 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.575 -7.344 4.346 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.699 -8.624 3.531 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.319 -10.046 1.848 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.515 -8.017 5.406 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.434 -11.238 1.897 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.510 -9.390 5.466 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.902 -11.263 3.891 1.00 0.85 H new ATOM 76 N VAL A 5 1.509 -6.148 1.664 1.00 0.35 N ATOM 77 CA VAL A 5 0.333 -5.354 1.844 1.00 0.35 C ATOM 78 C VAL A 5 -0.687 -6.299 2.378 1.00 0.35 C ATOM 79 O VAL A 5 -0.896 -7.359 1.789 1.00 0.46 O ATOM 80 CB VAL A 5 -0.175 -4.540 0.691 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.337 -3.674 1.207 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.965 -3.680 0.119 1.00 0.56 C ATOM 0 H VAL A 5 1.401 -6.802 0.889 1.00 0.35 H new ATOM 0 HA VAL A 5 0.587 -4.538 2.520 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.533 -5.179 -0.116 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.730 -3.068 0.390 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.127 -4.318 1.594 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.979 -3.021 2.003 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.591 -3.091 -0.718 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.341 -3.012 0.894 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.772 -4.327 -0.225 1.00 0.56 H new ATOM 92 N LYS A 6 -1.310 -6.048 3.543 1.00 0.36 N ATOM 93 CA LYS A 6 -2.342 -6.899 4.049 1.00 0.39 C ATOM 94 C LYS A 6 -3.694 -6.325 3.796 1.00 0.46 C ATOM 95 O LYS A 6 -4.004 -5.197 4.173 1.00 0.53 O ATOM 96 CB LYS A 6 -2.113 -7.078 5.559 1.00 0.54 C ATOM 97 CG LYS A 6 -0.873 -7.924 5.855 1.00 1.22 C ATOM 98 CD LYS A 6 -0.448 -7.986 7.322 1.00 1.37 C ATOM 99 CE LYS A 6 -1.335 -8.810 8.260 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.113 -10.250 7.996 1.00 2.09 N ATOM 0 H LYS A 6 -1.097 -5.248 4.139 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.301 -7.861 3.538 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.005 -6.100 6.028 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.989 -7.550 6.005 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.057 -8.940 5.506 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.040 -7.532 5.271 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.563 -8.391 7.367 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.401 -6.967 7.706 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.101 -8.578 9.299 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.384 -8.557 8.105 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.700 -10.816 8.642 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.372 -10.467 7.012 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.110 -10.480 8.148 1.00 2.09 H new ATOM 114 N THR A 7 -4.653 -6.997 3.133 1.00 0.58 N ATOM 115 CA THR A 7 -5.979 -6.480 2.986 1.00 0.78 C ATOM 116 C THR A 7 -6.883 -6.794 4.128 1.00 0.94 C ATOM 117 O THR A 7 -6.742 -7.822 4.787 1.00 0.99 O ATOM 118 CB THR A 7 -6.686 -6.810 1.705 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.428 -8.020 1.684 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.671 -7.014 0.568 1.00 0.92 C ATOM 0 H THR A 7 -4.508 -7.907 2.695 1.00 0.58 H new ATOM 0 HA THR A 7 -5.774 -5.410 2.966 1.00 0.78 H new ATOM 0 HB THR A 7 -7.361 -5.961 1.594 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.846 -8.132 0.805 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.201 -7.253 -0.354 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.093 -6.101 0.428 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.999 -7.833 0.823 1.00 0.92 H new ATOM 128 N LEU A 8 -7.867 -5.900 4.337 1.00 1.17 N ATOM 129 CA LEU A 8 -9.029 -5.905 5.171 1.00 1.39 C ATOM 130 C LEU A 8 -9.685 -7.231 5.345 1.00 1.44 C ATOM 131 O LEU A 8 -9.826 -7.562 6.521 1.00 1.60 O ATOM 132 CB LEU A 8 -10.089 -4.993 4.530 1.00 1.66 C ATOM 133 CG LEU A 8 -11.298 -4.745 5.449 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.840 -4.086 6.761 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.208 -3.776 4.677 1.00 2.43 C ATOM 0 H LEU A 8 -7.831 -5.019 3.824 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.677 -5.579 6.150 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.632 -4.037 4.273 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.433 -5.443 3.598 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.807 -5.675 5.704 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.704 -3.915 7.403 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.133 -4.741 7.270 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.358 -3.134 6.541 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.093 -3.554 5.274 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.666 -2.852 4.474 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.511 -4.234 3.735 1.00 2.43 H new ATOM 147 N THR A 9 -10.055 -7.954 4.273 1.00 1.41 N ATOM 148 CA THR A 9 -10.853 -9.132 4.412 1.00 1.51 C ATOM 149 C THR A 9 -10.004 -10.302 4.777 1.00 1.37 C ATOM 150 O THR A 9 -10.488 -11.256 5.384 1.00 1.62 O ATOM 151 CB THR A 9 -11.695 -9.294 3.180 1.00 1.65 C ATOM 152 OG1 THR A 9 -11.063 -9.457 1.919 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.564 -8.051 2.926 1.00 2.08 C ATOM 0 H THR A 9 -9.802 -7.724 3.312 1.00 1.41 H new ATOM 0 HA THR A 9 -11.553 -9.047 5.243 1.00 1.51 H new ATOM 0 HB THR A 9 -12.204 -10.220 3.448 1.00 1.65 H new ATOM 0 HG1 THR A 9 -11.745 -9.551 1.221 1.00 1.89 H new ATOM 0 HG21 THR A 9 -13.161 -8.202 2.027 1.00 2.08 H new ATOM 0 HG22 THR A 9 -13.225 -7.889 3.777 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.923 -7.180 2.794 1.00 2.08 H new ATOM 161 N GLY A 10 -8.739 -10.357 4.325 1.00 1.18 N ATOM 162 CA GLY A 10 -7.929 -11.472 4.703 1.00 1.22 C ATOM 163 C GLY A 10 -6.908 -11.932 3.720 1.00 0.99 C ATOM 164 O GLY A 10 -6.410 -13.054 3.787 1.00 1.31 O ATOM 0 H GLY A 10 -8.292 -9.664 3.725 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -7.416 -11.219 5.631 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -8.589 -12.311 4.923 1.00 1.22 H new ATOM 168 N LYS A 11 -6.494 -11.171 2.691 1.00 0.73 N ATOM 169 CA LYS A 11 -5.549 -11.653 1.733 1.00 0.60 C ATOM 170 C LYS A 11 -4.338 -10.801 1.908 1.00 0.51 C ATOM 171 O LYS A 11 -4.483 -9.611 2.179 1.00 0.63 O ATOM 172 CB LYS A 11 -6.136 -11.619 0.311 1.00 0.75 C ATOM 173 CG LYS A 11 -5.331 -12.250 -0.826 1.00 0.87 C ATOM 174 CD LYS A 11 -5.849 -12.023 -2.247 1.00 1.04 C ATOM 175 CE LYS A 11 -5.212 -12.925 -3.306 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.561 -12.522 -4.686 1.00 1.40 N ATOM 0 H LYS A 11 -6.816 -10.218 2.522 1.00 0.73 H new ATOM 0 HA LYS A 11 -5.290 -12.701 1.887 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -7.108 -12.111 0.342 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -6.315 -10.576 0.051 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.311 -11.870 -0.772 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -5.280 -13.325 -0.651 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.928 -12.179 -2.256 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.675 -10.983 -2.522 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.128 -12.905 -3.190 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.532 -13.954 -3.141 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.618 -13.366 -5.290 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.480 -12.035 -4.684 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.831 -11.881 -5.056 1.00 1.40 H new ATOM 190 N THR A 12 -3.135 -11.393 1.796 1.00 0.49 N ATOM 191 CA THR A 12 -1.928 -10.629 1.812 1.00 0.48 C ATOM 192 C THR A 12 -1.358 -10.550 0.437 1.00 0.52 C ATOM 193 O THR A 12 -1.110 -11.587 -0.177 1.00 0.72 O ATOM 194 CB THR A 12 -0.912 -11.188 2.764 1.00 0.64 C ATOM 195 OG1 THR A 12 -1.378 -11.237 4.104 1.00 0.77 O ATOM 196 CG2 THR A 12 0.364 -10.334 2.857 1.00 0.78 C ATOM 0 H THR A 12 -2.999 -12.399 1.695 1.00 0.49 H new ATOM 0 HA THR A 12 -2.180 -9.628 2.162 1.00 0.48 H new ATOM 0 HB THR A 12 -0.717 -12.179 2.354 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.679 -11.610 4.680 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.058 -10.792 3.562 1.00 0.78 H new ATOM 0 HG22 THR A 12 0.832 -10.272 1.875 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.107 -9.332 3.201 1.00 0.78 H new ATOM 204 N ILE A 13 -1.117 -9.327 -0.069 1.00 0.48 N ATOM 205 CA ILE A 13 -0.571 -9.092 -1.370 1.00 0.55 C ATOM 206 C ILE A 13 0.902 -8.973 -1.180 1.00 0.51 C ATOM 207 O ILE A 13 1.481 -8.026 -0.650 1.00 0.56 O ATOM 208 CB ILE A 13 -1.047 -7.829 -2.026 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.488 -7.400 -1.701 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.777 -8.069 -3.521 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.800 -6.081 -2.405 1.00 1.55 C ATOM 0 H ILE A 13 -1.310 -8.469 0.448 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.884 -9.910 -2.018 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.512 -6.963 -1.636 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -3.189 -8.170 -2.023 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.611 -7.287 -0.624 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.093 -7.196 -4.092 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.289 -8.238 -3.676 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.335 -8.943 -3.856 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.821 -5.778 -2.174 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.107 -5.313 -2.062 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.695 -6.210 -3.482 1.00 1.55 H new ATOM 223 N THR A 14 1.700 -9.892 -1.755 1.00 0.55 N ATOM 224 CA THR A 14 3.128 -9.831 -1.741 1.00 0.54 C ATOM 225 C THR A 14 3.554 -9.118 -2.979 1.00 0.55 C ATOM 226 O THR A 14 3.559 -9.640 -4.092 1.00 0.72 O ATOM 227 CB THR A 14 3.865 -11.128 -1.589 1.00 0.67 C ATOM 228 OG1 THR A 14 3.352 -11.835 -0.469 1.00 1.08 O ATOM 229 CG2 THR A 14 5.373 -10.975 -1.322 1.00 1.03 C ATOM 0 H THR A 14 1.336 -10.708 -2.248 1.00 0.55 H new ATOM 0 HA THR A 14 3.402 -9.301 -0.829 1.00 0.54 H new ATOM 0 HB THR A 14 3.725 -11.643 -2.539 1.00 0.67 H new ATOM 0 HG1 THR A 14 3.832 -12.684 -0.370 1.00 1.08 H new ATOM 0 HG21 THR A 14 5.827 -11.961 -1.225 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.837 -10.441 -2.151 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.524 -10.414 -0.400 1.00 1.03 H new ATOM 237 N LEU A 15 3.923 -7.833 -2.825 1.00 0.50 N ATOM 238 CA LEU A 15 4.387 -7.002 -3.892 1.00 0.55 C ATOM 239 C LEU A 15 5.869 -7.087 -4.014 1.00 0.52 C ATOM 240 O LEU A 15 6.592 -7.505 -3.110 1.00 0.58 O ATOM 241 CB LEU A 15 3.853 -5.569 -3.733 1.00 0.69 C ATOM 242 CG LEU A 15 2.339 -5.440 -3.495 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.114 -3.952 -3.178 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.519 -5.713 -4.768 1.00 1.55 C ATOM 0 H LEU A 15 3.897 -7.356 -1.924 1.00 0.50 H new ATOM 0 HA LEU A 15 3.988 -7.365 -4.839 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.374 -5.098 -2.899 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.110 -5.004 -4.629 1.00 0.69 H new ATOM 0 HG LEU A 15 2.035 -6.144 -2.721 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.054 -3.775 -2.995 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.686 -3.678 -2.291 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.442 -3.346 -4.023 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.457 -5.609 -4.546 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.800 -4.998 -5.542 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.719 -6.725 -5.119 1.00 1.55 H new ATOM 256 N GLU A 16 6.412 -6.709 -5.185 1.00 0.59 N ATOM 257 CA GLU A 16 7.800 -6.442 -5.408 1.00 0.63 C ATOM 258 C GLU A 16 7.919 -5.073 -5.984 1.00 0.65 C ATOM 259 O GLU A 16 7.457 -4.790 -7.088 1.00 0.81 O ATOM 260 CB GLU A 16 8.472 -7.428 -6.378 1.00 0.76 C ATOM 261 CG GLU A 16 10.000 -7.413 -6.465 1.00 1.41 C ATOM 262 CD GLU A 16 10.639 -8.110 -5.272 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.243 -9.238 -4.876 1.00 1.95 O ATOM 264 OE2 GLU A 16 11.689 -7.570 -4.833 1.00 1.92 O ATOM 0 H GLU A 16 5.849 -6.582 -6.026 1.00 0.59 H new ATOM 0 HA GLU A 16 8.305 -6.543 -4.447 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.162 -8.435 -6.100 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.078 -7.237 -7.376 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.317 -7.903 -7.385 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.351 -6.382 -6.515 1.00 1.41 H new ATOM 271 N VAL A 17 8.528 -4.116 -5.263 1.00 0.61 N ATOM 272 CA VAL A 17 8.555 -2.751 -5.689 1.00 0.63 C ATOM 273 C VAL A 17 9.961 -2.277 -5.823 1.00 0.65 C ATOM 274 O VAL A 17 10.890 -3.020 -5.510 1.00 0.76 O ATOM 275 CB VAL A 17 7.898 -1.926 -4.623 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.413 -2.307 -4.486 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.603 -2.074 -3.264 1.00 0.92 C ATOM 0 H VAL A 17 9.005 -4.289 -4.378 1.00 0.61 H new ATOM 0 HA VAL A 17 8.046 -2.661 -6.649 1.00 0.63 H new ATOM 0 HB VAL A 17 7.978 -0.883 -4.928 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.952 -1.699 -3.708 1.00 0.96 H new ATOM 0 HG12 VAL A 17 5.904 -2.132 -5.434 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.331 -3.361 -4.219 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.094 -1.459 -2.521 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.576 -3.118 -2.952 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.640 -1.750 -3.355 1.00 0.92 H new ATOM 287 N GLU A 18 10.192 -0.990 -6.141 1.00 0.68 N ATOM 288 CA GLU A 18 11.467 -0.349 -6.044 1.00 0.74 C ATOM 289 C GLU A 18 11.469 0.588 -4.886 1.00 0.71 C ATOM 290 O GLU A 18 10.388 1.139 -4.684 1.00 0.74 O ATOM 291 CB GLU A 18 11.710 0.392 -7.369 1.00 0.88 C ATOM 292 CG GLU A 18 11.811 -0.519 -8.595 1.00 1.16 C ATOM 293 CD GLU A 18 12.337 0.319 -9.751 1.00 1.71 C ATOM 294 OE1 GLU A 18 13.467 0.866 -9.644 1.00 2.35 O ATOM 295 OE2 GLU A 18 11.626 0.454 -10.783 1.00 2.33 O ATOM 0 H GLU A 18 9.457 -0.369 -6.481 1.00 0.68 H new ATOM 0 HA GLU A 18 12.266 -1.072 -5.878 1.00 0.74 H new ATOM 0 HB2 GLU A 18 10.900 1.104 -7.527 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.630 0.970 -7.284 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.479 -1.357 -8.395 1.00 1.16 H new ATOM 0 HG3 GLU A 18 10.836 -0.940 -8.840 1.00 1.16 H new ATOM 302 N PRO A 19 12.464 0.935 -4.123 1.00 0.74 N ATOM 303 CA PRO A 19 12.346 1.711 -2.924 1.00 0.74 C ATOM 304 C PRO A 19 12.038 3.139 -3.217 1.00 0.70 C ATOM 305 O PRO A 19 11.528 3.762 -2.287 1.00 0.74 O ATOM 306 CB PRO A 19 13.684 1.514 -2.216 1.00 0.86 C ATOM 307 CG PRO A 19 14.675 1.305 -3.372 1.00 0.95 C ATOM 308 CD PRO A 19 13.830 0.499 -4.370 1.00 0.82 C ATOM 0 HA PRO A 19 11.515 1.393 -2.295 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.950 2.381 -1.612 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.661 0.654 -1.547 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.015 2.250 -3.795 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.564 0.759 -3.055 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.131 0.699 -5.398 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.940 -0.573 -4.209 1.00 0.82 H new ATOM 316 N SER A 20 12.384 3.640 -4.417 1.00 0.70 N ATOM 317 CA SER A 20 12.124 5.007 -4.744 1.00 0.74 C ATOM 318 C SER A 20 10.952 5.278 -5.623 1.00 0.71 C ATOM 319 O SER A 20 10.757 6.365 -6.164 1.00 0.80 O ATOM 320 CB SER A 20 13.270 5.720 -5.482 1.00 0.89 C ATOM 321 OG SER A 20 14.528 5.468 -4.873 1.00 1.45 O ATOM 0 H SER A 20 12.840 3.103 -5.155 1.00 0.70 H new ATOM 0 HA SER A 20 11.956 5.380 -3.734 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.296 5.388 -6.520 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.081 6.793 -5.495 1.00 0.89 H new ATOM 0 HG SER A 20 15.232 5.935 -5.370 1.00 1.45 H new ATOM 327 N ASP A 21 10.059 4.281 -5.752 1.00 0.70 N ATOM 328 CA ASP A 21 8.809 4.400 -6.436 1.00 0.73 C ATOM 329 C ASP A 21 7.760 5.042 -5.596 1.00 0.64 C ATOM 330 O ASP A 21 7.752 4.988 -4.367 1.00 0.66 O ATOM 331 CB ASP A 21 8.381 2.963 -6.778 1.00 0.87 C ATOM 332 CG ASP A 21 7.826 2.965 -8.195 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.485 3.410 -9.173 1.00 1.50 O ATOM 334 OD2 ASP A 21 6.803 2.236 -8.298 1.00 1.69 O ATOM 0 H ASP A 21 10.215 3.351 -5.363 1.00 0.70 H new ATOM 0 HA ASP A 21 8.926 5.031 -7.317 1.00 0.73 H new ATOM 0 HB2 ASP A 21 9.230 2.284 -6.702 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.627 2.611 -6.073 1.00 0.87 H new ATOM 339 N THR A 22 6.744 5.609 -6.272 1.00 0.63 N ATOM 340 CA THR A 22 5.723 6.308 -5.555 1.00 0.58 C ATOM 341 C THR A 22 4.589 5.483 -5.054 1.00 0.53 C ATOM 342 O THR A 22 4.187 4.423 -5.533 1.00 0.58 O ATOM 343 CB THR A 22 4.996 7.319 -6.393 1.00 0.63 C ATOM 344 OG1 THR A 22 4.763 6.934 -7.740 1.00 0.70 O ATOM 345 CG2 THR A 22 6.051 8.435 -6.474 1.00 0.75 C ATOM 0 H THR A 22 6.630 5.586 -7.285 1.00 0.63 H new ATOM 0 HA THR A 22 6.320 6.723 -4.743 1.00 0.58 H new ATOM 0 HB THR A 22 4.018 7.532 -5.962 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.285 7.651 -8.207 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.661 9.262 -7.067 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.286 8.787 -5.470 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.955 8.047 -6.943 1.00 0.75 H new ATOM 353 N ILE A 23 3.809 6.007 -4.092 1.00 0.51 N ATOM 354 CA ILE A 23 2.677 5.444 -3.425 1.00 0.48 C ATOM 355 C ILE A 23 1.560 5.386 -4.409 1.00 0.48 C ATOM 356 O ILE A 23 0.866 4.374 -4.498 1.00 0.51 O ATOM 357 CB ILE A 23 2.356 6.117 -2.123 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.540 5.931 -1.158 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.994 5.652 -1.580 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.952 4.509 -0.781 1.00 0.73 C ATOM 0 H ILE A 23 4.001 6.945 -3.741 1.00 0.51 H new ATOM 0 HA ILE A 23 2.894 4.428 -3.097 1.00 0.48 H new ATOM 0 HB ILE A 23 2.235 7.191 -2.262 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.408 6.423 -1.598 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.305 6.464 -0.237 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.787 6.156 -0.636 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.213 5.896 -2.300 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.015 4.574 -1.419 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.799 4.545 -0.096 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.116 4.004 -0.298 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.236 3.962 -1.680 1.00 0.73 H new ATOM 372 N GLU A 24 1.349 6.373 -5.296 1.00 0.50 N ATOM 373 CA GLU A 24 0.497 6.393 -6.445 1.00 0.53 C ATOM 374 C GLU A 24 0.672 5.170 -7.279 1.00 0.50 C ATOM 375 O GLU A 24 -0.331 4.548 -7.624 1.00 0.55 O ATOM 376 CB GLU A 24 0.839 7.630 -7.293 1.00 0.64 C ATOM 377 CG GLU A 24 0.013 7.749 -8.576 1.00 0.95 C ATOM 378 CD GLU A 24 0.144 9.048 -9.361 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.321 9.462 -9.536 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.925 9.498 -9.852 1.00 1.62 O ATOM 0 H GLU A 24 1.836 7.263 -5.192 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.538 6.427 -6.105 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.687 8.525 -6.690 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.897 7.598 -7.555 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.288 6.925 -9.235 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.037 7.613 -8.317 1.00 0.95 H new ATOM 387 N ASN A 25 1.897 4.820 -7.711 1.00 0.51 N ATOM 388 CA ASN A 25 2.309 3.619 -8.368 1.00 0.52 C ATOM 389 C ASN A 25 2.162 2.330 -7.635 1.00 0.47 C ATOM 390 O ASN A 25 1.921 1.268 -8.207 1.00 0.53 O ATOM 391 CB ASN A 25 3.735 3.693 -8.941 1.00 0.64 C ATOM 392 CG ASN A 25 3.855 2.719 -10.104 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.243 2.980 -11.138 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.676 1.640 -9.983 1.00 1.57 N ATOM 0 H ASN A 25 2.686 5.454 -7.583 1.00 0.51 H new ATOM 0 HA ASN A 25 1.566 3.587 -9.165 1.00 0.52 H new ATOM 0 HB2 ASN A 25 3.954 4.707 -9.276 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.464 3.448 -8.169 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.805 1.006 -10.772 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.163 1.465 -9.104 1.00 1.57 H new ATOM 401 N VAL A 26 2.383 2.263 -6.310 1.00 0.45 N ATOM 402 CA VAL A 26 2.146 1.068 -5.561 1.00 0.44 C ATOM 403 C VAL A 26 0.712 0.666 -5.567 1.00 0.40 C ATOM 404 O VAL A 26 0.386 -0.506 -5.751 1.00 0.44 O ATOM 405 CB VAL A 26 2.792 0.923 -4.214 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.784 -0.516 -3.672 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.291 1.248 -4.329 1.00 0.62 C ATOM 0 H VAL A 26 2.729 3.044 -5.753 1.00 0.45 H new ATOM 0 HA VAL A 26 2.716 0.338 -6.136 1.00 0.44 H new ATOM 0 HB VAL A 26 2.224 1.585 -3.561 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.268 -0.540 -2.696 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.755 -0.863 -3.575 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.323 -1.167 -4.360 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.762 1.143 -3.352 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.759 0.560 -5.033 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.415 2.271 -4.684 1.00 0.62 H new ATOM 417 N LYS A 27 -0.195 1.654 -5.472 1.00 0.40 N ATOM 418 CA LYS A 27 -1.574 1.319 -5.648 1.00 0.41 C ATOM 419 C LYS A 27 -1.985 0.850 -7.001 1.00 0.38 C ATOM 420 O LYS A 27 -2.788 -0.062 -7.188 1.00 0.42 O ATOM 421 CB LYS A 27 -2.419 2.553 -5.290 1.00 0.51 C ATOM 422 CG LYS A 27 -2.232 3.180 -3.907 1.00 0.76 C ATOM 423 CD LYS A 27 -3.088 4.391 -3.532 1.00 0.82 C ATOM 424 CE LYS A 27 -2.599 5.653 -4.246 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.216 6.853 -3.636 1.00 1.11 N ATOM 0 H LYS A 27 0.009 2.636 -5.283 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.739 0.463 -4.993 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.217 3.323 -6.035 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.469 2.279 -5.392 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.413 2.403 -3.164 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.186 3.472 -3.814 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.128 4.200 -3.795 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.055 4.544 -2.453 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.513 5.720 -4.181 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.852 5.603 -5.305 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -2.905 7.702 -4.149 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.252 6.776 -3.690 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -2.926 6.924 -2.640 1.00 1.11 H new ATOM 439 N ALA A 28 -1.319 1.375 -8.046 1.00 0.39 N ATOM 440 CA ALA A 28 -1.496 0.845 -9.362 1.00 0.39 C ATOM 441 C ALA A 28 -0.979 -0.541 -9.534 1.00 0.36 C ATOM 442 O ALA A 28 -1.467 -1.304 -10.367 1.00 0.42 O ATOM 443 CB ALA A 28 -0.808 1.728 -10.417 1.00 0.51 C ATOM 0 H ALA A 28 -0.666 2.156 -7.982 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.577 0.828 -9.502 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.961 1.298 -11.407 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.235 2.730 -10.387 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.260 1.782 -10.206 1.00 0.51 H new ATOM 449 N LYS A 29 0.090 -0.899 -8.800 1.00 0.39 N ATOM 450 CA LYS A 29 0.540 -2.254 -8.731 1.00 0.43 C ATOM 451 C LYS A 29 -0.374 -3.191 -8.019 1.00 0.44 C ATOM 452 O LYS A 29 -0.525 -4.374 -8.320 1.00 0.54 O ATOM 453 CB LYS A 29 1.957 -2.193 -8.134 1.00 0.54 C ATOM 454 CG LYS A 29 2.744 -3.504 -8.168 1.00 0.65 C ATOM 455 CD LYS A 29 4.147 -3.282 -7.597 1.00 1.08 C ATOM 456 CE LYS A 29 5.069 -2.365 -8.405 1.00 1.24 C ATOM 457 NZ LYS A 29 5.256 -2.753 -9.821 1.00 1.44 N ATOM 0 H LYS A 29 0.646 -0.244 -8.250 1.00 0.39 H new ATOM 0 HA LYS A 29 0.549 -2.692 -9.729 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.526 -1.434 -8.671 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.882 -1.862 -7.098 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.223 -4.267 -7.590 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.812 -3.871 -9.192 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.047 -2.869 -6.593 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.633 -4.252 -7.495 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.668 -1.352 -8.372 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.045 -2.338 -7.920 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.894 -2.075 -10.285 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.670 -3.706 -9.868 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.336 -2.751 -10.306 1.00 1.44 H new ATOM 471 N ILE A 30 -1.185 -2.685 -7.073 1.00 0.41 N ATOM 472 CA ILE A 30 -2.223 -3.483 -6.496 1.00 0.44 C ATOM 473 C ILE A 30 -3.403 -3.682 -7.382 1.00 0.45 C ATOM 474 O ILE A 30 -3.934 -4.786 -7.502 1.00 0.56 O ATOM 475 CB ILE A 30 -2.608 -3.014 -5.123 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.411 -3.279 -4.194 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.818 -3.728 -4.499 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.550 -2.505 -2.885 1.00 1.32 C ATOM 0 H ILE A 30 -1.124 -1.734 -6.710 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.787 -4.476 -6.383 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.882 -1.964 -5.228 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.339 -4.346 -3.983 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.487 -2.990 -4.695 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.013 -3.316 -3.509 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.693 -3.581 -5.132 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.607 -4.794 -4.413 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.690 -2.711 -2.247 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.597 -1.437 -3.097 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.462 -2.814 -2.375 1.00 1.32 H new ATOM 490 N GLN A 31 -3.647 -2.704 -8.273 1.00 0.41 N ATOM 491 CA GLN A 31 -4.607 -2.819 -9.327 1.00 0.48 C ATOM 492 C GLN A 31 -4.231 -3.755 -10.424 1.00 0.52 C ATOM 493 O GLN A 31 -4.988 -4.560 -10.963 1.00 0.66 O ATOM 494 CB GLN A 31 -5.037 -1.437 -9.849 1.00 0.52 C ATOM 495 CG GLN A 31 -6.230 -1.620 -10.789 1.00 0.70 C ATOM 496 CD GLN A 31 -6.865 -0.307 -11.223 1.00 0.97 C ATOM 497 OE1 GLN A 31 -8.071 -0.066 -11.175 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.012 0.601 -11.766 1.00 1.43 N ATOM 0 H GLN A 31 -3.162 -1.807 -8.260 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.476 -3.292 -8.870 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.307 -0.786 -9.018 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.211 -0.957 -10.375 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.905 -2.168 -11.674 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.983 -2.233 -10.293 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -5.012 0.402 -11.806 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.371 1.482 -12.134 1.00 1.43 H new ATOM 507 N ASP A 32 -2.943 -3.785 -10.808 1.00 0.50 N ATOM 508 CA ASP A 32 -2.326 -4.695 -11.724 1.00 0.60 C ATOM 509 C ASP A 32 -2.359 -6.097 -11.222 1.00 0.65 C ATOM 510 O ASP A 32 -2.593 -7.016 -12.005 1.00 0.81 O ATOM 511 CB ASP A 32 -0.881 -4.257 -12.018 1.00 0.67 C ATOM 512 CG ASP A 32 -0.268 -4.938 -13.234 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.834 -4.690 -14.332 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.706 -5.728 -13.123 1.00 1.51 O ATOM 0 H ASP A 32 -2.272 -3.109 -10.443 1.00 0.50 H new ATOM 0 HA ASP A 32 -2.899 -4.671 -12.651 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.862 -3.178 -12.170 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.263 -4.467 -11.145 1.00 0.67 H new ATOM 519 N LYS A 33 -2.201 -6.349 -9.911 1.00 0.62 N ATOM 520 CA LYS A 33 -2.146 -7.647 -9.315 1.00 0.73 C ATOM 521 C LYS A 33 -3.516 -8.158 -9.025 1.00 0.69 C ATOM 522 O LYS A 33 -3.927 -9.251 -9.408 1.00 0.83 O ATOM 523 CB LYS A 33 -1.338 -7.484 -8.016 1.00 0.85 C ATOM 524 CG LYS A 33 -1.125 -8.764 -7.203 1.00 1.31 C ATOM 525 CD LYS A 33 -0.370 -9.891 -7.909 1.00 1.71 C ATOM 526 CE LYS A 33 0.144 -11.035 -7.035 1.00 2.26 C ATOM 527 NZ LYS A 33 0.903 -12.045 -7.807 1.00 2.62 N ATOM 0 H LYS A 33 -2.106 -5.600 -9.225 1.00 0.62 H new ATOM 0 HA LYS A 33 -1.680 -8.370 -9.985 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.362 -7.068 -8.266 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.844 -6.754 -7.384 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.584 -8.506 -6.293 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.100 -9.143 -6.898 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.026 -10.314 -8.669 1.00 1.71 H new ATOM 0 HD3 LYS A 33 0.482 -9.454 -8.430 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.782 -10.629 -6.250 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -0.700 -11.518 -6.543 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.229 -12.798 -7.168 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.289 -12.455 -8.540 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.725 -11.593 -8.256 1.00 2.62 H new ATOM 541 N GLU A 34 -4.350 -7.391 -8.302 1.00 0.63 N ATOM 542 CA GLU A 34 -5.647 -7.770 -7.832 1.00 0.67 C ATOM 543 C GLU A 34 -6.822 -7.271 -8.602 1.00 0.69 C ATOM 544 O GLU A 34 -7.808 -7.991 -8.751 1.00 0.95 O ATOM 545 CB GLU A 34 -5.863 -7.189 -6.425 1.00 0.73 C ATOM 546 CG GLU A 34 -5.082 -7.918 -5.329 1.00 0.83 C ATOM 547 CD GLU A 34 -5.346 -9.415 -5.397 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.551 -9.778 -5.363 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.408 -10.252 -5.484 1.00 1.48 O ATOM 0 H GLU A 34 -4.101 -6.441 -8.027 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.622 -8.857 -7.910 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.573 -6.138 -6.427 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.926 -7.225 -6.186 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.015 -7.725 -5.444 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.372 -7.535 -4.351 1.00 0.83 H new ATOM 556 N GLY A 35 -6.776 -5.980 -8.974 1.00 0.63 N ATOM 557 CA GLY A 35 -7.832 -5.409 -9.749 1.00 0.68 C ATOM 558 C GLY A 35 -8.516 -4.306 -9.016 1.00 0.76 C ATOM 559 O GLY A 35 -9.623 -3.964 -9.428 1.00 1.12 O ATOM 0 H GLY A 35 -6.018 -5.338 -8.742 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.430 -5.028 -10.688 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.557 -6.182 -10.003 1.00 0.68 H new ATOM 563 N ILE A 36 -8.138 -3.959 -7.772 1.00 0.70 N ATOM 564 CA ILE A 36 -8.763 -2.930 -7.001 1.00 0.76 C ATOM 565 C ILE A 36 -8.488 -1.565 -7.532 1.00 0.71 C ATOM 566 O ILE A 36 -7.340 -1.191 -7.768 1.00 0.73 O ATOM 567 CB ILE A 36 -8.286 -2.984 -5.579 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.444 -4.387 -4.971 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.005 -1.986 -4.657 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.613 -4.622 -3.709 1.00 1.16 C ATOM 0 H ILE A 36 -7.366 -4.414 -7.284 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.836 -3.113 -7.060 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.232 -2.714 -5.636 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.495 -4.552 -4.736 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.164 -5.128 -5.720 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.612 -2.078 -3.644 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.840 -0.971 -5.020 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.074 -2.200 -4.652 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.783 -5.635 -3.345 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.556 -4.492 -3.940 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.907 -3.907 -2.941 1.00 1.16 H new ATOM 582 N PRO A 37 -9.419 -0.683 -7.741 1.00 0.75 N ATOM 583 CA PRO A 37 -9.050 0.642 -8.147 1.00 0.79 C ATOM 584 C PRO A 37 -8.511 1.528 -7.076 1.00 0.75 C ATOM 585 O PRO A 37 -8.826 1.266 -5.917 1.00 0.75 O ATOM 586 CB PRO A 37 -10.359 1.296 -8.583 1.00 0.95 C ATOM 587 CG PRO A 37 -11.497 0.505 -7.918 1.00 1.02 C ATOM 588 CD PRO A 37 -10.860 -0.884 -7.753 1.00 0.85 C ATOM 0 HA PRO A 37 -8.264 0.539 -8.895 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.388 2.343 -8.280 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.458 1.276 -9.668 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.790 0.937 -6.961 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.391 0.473 -8.541 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.193 -1.355 -6.828 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.152 -1.544 -8.570 1.00 0.85 H new ATOM 596 N PRO A 38 -7.709 2.522 -7.323 1.00 0.81 N ATOM 597 CA PRO A 38 -6.999 3.250 -6.312 1.00 0.85 C ATOM 598 C PRO A 38 -7.883 4.128 -5.497 1.00 0.89 C ATOM 599 O PRO A 38 -7.499 4.743 -4.503 1.00 0.99 O ATOM 600 CB PRO A 38 -5.933 4.077 -7.028 1.00 1.01 C ATOM 601 CG PRO A 38 -6.230 3.912 -8.526 1.00 1.25 C ATOM 602 CD PRO A 38 -7.033 2.604 -8.609 1.00 0.98 C ATOM 0 HA PRO A 38 -6.558 2.547 -5.606 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.982 5.124 -6.730 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.931 3.723 -6.784 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.801 4.755 -8.914 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.312 3.853 -9.110 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.746 2.625 -9.434 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.381 1.746 -8.773 1.00 0.98 H new ATOM 610 N ASP A 39 -9.165 4.235 -5.891 1.00 0.96 N ATOM 611 CA ASP A 39 -10.253 4.918 -5.262 1.00 1.11 C ATOM 612 C ASP A 39 -10.592 4.226 -3.986 1.00 1.00 C ATOM 613 O ASP A 39 -10.923 4.870 -2.991 1.00 1.14 O ATOM 614 CB ASP A 39 -11.465 4.902 -6.208 1.00 1.39 C ATOM 615 CG ASP A 39 -11.107 5.817 -7.371 1.00 1.73 C ATOM 616 OD1 ASP A 39 -11.382 7.046 -7.361 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.601 5.266 -8.384 1.00 2.23 O ATOM 0 H ASP A 39 -9.471 3.787 -6.755 1.00 0.96 H new ATOM 0 HA ASP A 39 -9.977 5.950 -5.046 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.673 3.891 -6.558 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -12.362 5.253 -5.698 1.00 1.39 H new ATOM 622 N GLN A 40 -10.478 2.888 -3.923 1.00 0.87 N ATOM 623 CA GLN A 40 -10.751 2.127 -2.743 1.00 0.84 C ATOM 624 C GLN A 40 -9.589 2.036 -1.816 1.00 0.67 C ATOM 625 O GLN A 40 -9.749 1.782 -0.623 1.00 0.80 O ATOM 626 CB GLN A 40 -11.180 0.757 -3.295 1.00 0.95 C ATOM 627 CG GLN A 40 -12.562 0.785 -3.950 1.00 1.32 C ATOM 628 CD GLN A 40 -13.221 -0.583 -3.850 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.914 -1.668 -4.343 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.339 -0.600 -3.074 1.00 2.02 N ATOM 0 H GLN A 40 -10.187 2.318 -4.717 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.517 2.591 -2.122 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.444 0.419 -4.025 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.183 0.029 -2.484 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.187 1.534 -3.464 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.470 1.077 -4.996 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.663 0.258 -2.627 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.853 -1.471 -2.939 1.00 2.02 H new ATOM 639 N GLN A 41 -8.333 2.220 -2.260 1.00 0.56 N ATOM 640 CA GLN A 41 -7.219 1.895 -1.425 1.00 0.51 C ATOM 641 C GLN A 41 -6.786 2.911 -0.424 1.00 0.49 C ATOM 642 O GLN A 41 -6.339 4.018 -0.723 1.00 0.65 O ATOM 643 CB GLN A 41 -6.069 1.461 -2.349 1.00 0.67 C ATOM 644 CG GLN A 41 -6.420 0.363 -3.355 1.00 0.69 C ATOM 645 CD GLN A 41 -5.204 -0.262 -4.022 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.212 -0.518 -3.341 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.345 -0.483 -5.357 1.00 0.61 N ATOM 0 H GLN A 41 -8.091 2.587 -3.180 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.551 1.092 -0.767 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.716 2.334 -2.897 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.240 1.115 -1.732 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.986 -0.417 -2.846 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.071 0.780 -4.123 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.215 -0.232 -5.826 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.581 -0.900 -5.888 1.00 0.61 H new ATOM 656 N ARG A 42 -6.862 2.480 0.847 1.00 0.47 N ATOM 657 CA ARG A 42 -6.354 3.239 1.948 1.00 0.55 C ATOM 658 C ARG A 42 -5.129 2.516 2.392 1.00 0.46 C ATOM 659 O ARG A 42 -5.245 1.405 2.905 1.00 0.52 O ATOM 660 CB ARG A 42 -7.343 3.341 3.121 1.00 0.73 C ATOM 661 CG ARG A 42 -6.988 4.314 4.246 1.00 1.04 C ATOM 662 CD ARG A 42 -7.758 4.023 5.536 1.00 1.28 C ATOM 663 NE ARG A 42 -7.564 4.991 6.652 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.160 4.913 7.877 1.00 2.19 C ATOM 665 NH1 ARG A 42 -8.666 3.726 8.321 1.00 2.34 N ATOM 666 NH2 ARG A 42 -8.212 5.905 8.812 1.00 2.78 N ATOM 0 H ARG A 42 -7.283 1.590 1.116 1.00 0.47 H new ATOM 0 HA ARG A 42 -6.164 4.265 1.633 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.315 3.627 2.720 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.457 2.348 3.555 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.918 4.259 4.445 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.200 5.333 3.922 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.821 3.983 5.299 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.473 3.032 5.889 1.00 1.28 H new ATOM 0 HE ARG A 42 -6.934 5.776 6.487 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.599 2.893 7.737 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -9.111 3.672 9.237 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -7.778 6.808 8.622 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -8.685 5.743 9.701 1.00 2.78 H new ATOM 680 N LEU A 43 -3.942 3.149 2.342 1.00 0.46 N ATOM 681 CA LEU A 43 -2.722 2.493 2.695 1.00 0.42 C ATOM 682 C LEU A 43 -2.177 3.130 3.927 1.00 0.43 C ATOM 683 O LEU A 43 -1.943 4.337 3.861 1.00 0.55 O ATOM 684 CB LEU A 43 -1.628 2.607 1.621 1.00 0.55 C ATOM 685 CG LEU A 43 -1.891 1.833 0.319 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.800 2.124 -0.725 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.106 0.324 0.521 1.00 1.12 C ATOM 0 H LEU A 43 -3.828 4.121 2.055 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.968 1.439 2.825 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.494 3.660 1.375 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.688 2.257 2.047 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.841 2.203 -0.065 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.010 1.564 -1.636 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.786 3.191 -0.949 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.171 1.824 -0.330 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.285 -0.150 -0.444 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.219 -0.112 0.980 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.967 0.163 1.170 1.00 1.12 H new ATOM 699 N ILE A 44 -1.944 2.395 5.028 1.00 0.42 N ATOM 700 CA ILE A 44 -1.375 2.917 6.232 1.00 0.46 C ATOM 701 C ILE A 44 -0.114 2.170 6.498 1.00 0.42 C ATOM 702 O ILE A 44 0.009 0.951 6.398 1.00 0.53 O ATOM 703 CB ILE A 44 -2.234 2.781 7.454 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.672 3.226 7.138 1.00 1.05 C ATOM 705 CG2 ILE A 44 -1.657 3.770 8.480 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.664 2.974 8.273 1.00 1.27 C ATOM 0 H ILE A 44 -2.160 1.400 5.082 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.237 3.985 6.063 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.247 1.751 7.809 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.669 4.290 6.902 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.016 2.703 6.246 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.240 3.722 9.400 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -0.620 3.509 8.693 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.701 4.781 8.075 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.655 3.315 7.973 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.699 1.908 8.495 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.347 3.520 9.162 1.00 1.27 H new ATOM 718 N PHE A 45 0.924 2.938 6.876 1.00 0.42 N ATOM 719 CA PHE A 45 2.166 2.408 7.347 1.00 0.46 C ATOM 720 C PHE A 45 2.543 3.082 8.621 1.00 0.68 C ATOM 721 O PHE A 45 2.876 4.263 8.703 1.00 1.50 O ATOM 722 CB PHE A 45 3.288 2.551 6.304 1.00 0.56 C ATOM 723 CG PHE A 45 4.621 2.089 6.785 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.916 0.748 6.715 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.618 2.950 7.179 1.00 1.19 C ATOM 726 CE1 PHE A 45 6.080 0.259 7.260 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.838 2.485 7.608 1.00 1.33 C ATOM 728 CZ PHE A 45 7.091 1.134 7.581 1.00 1.02 C ATOM 0 H PHE A 45 0.898 3.957 6.853 1.00 0.42 H new ATOM 0 HA PHE A 45 2.033 1.341 7.524 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.017 1.984 5.413 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.363 3.597 6.006 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.228 0.073 6.228 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.438 4.015 7.151 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.199 -0.800 7.434 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.590 3.174 7.963 1.00 1.33 H new ATOM 0 HZ PHE A 45 8.079 0.762 7.811 1.00 1.02 H new ATOM 738 N ALA A 46 2.506 2.280 9.698 1.00 0.81 N ATOM 739 CA ALA A 46 2.849 2.616 11.045 1.00 0.96 C ATOM 740 C ALA A 46 1.917 3.587 11.684 1.00 0.97 C ATOM 741 O ALA A 46 1.179 3.233 12.601 1.00 1.21 O ATOM 742 CB ALA A 46 4.303 3.103 11.156 1.00 1.20 C ATOM 0 H ALA A 46 2.209 1.308 9.617 1.00 0.81 H new ATOM 0 HA ALA A 46 2.747 1.686 11.604 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.526 3.349 12.194 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.977 2.317 10.816 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.438 3.989 10.536 1.00 1.20 H new ATOM 748 N GLY A 47 1.957 4.872 11.288 1.00 0.99 N ATOM 749 CA GLY A 47 1.124 5.876 11.873 1.00 1.10 C ATOM 750 C GLY A 47 0.288 6.588 10.865 1.00 1.03 C ATOM 751 O GLY A 47 -0.940 6.527 10.896 1.00 1.30 O ATOM 0 H GLY A 47 2.574 5.218 10.554 1.00 0.99 H new ATOM 0 HA2 GLY A 47 0.475 5.415 12.617 1.00 1.10 H new ATOM 0 HA3 GLY A 47 1.748 6.599 12.398 1.00 1.10 H new ATOM 755 N LYS A 48 1.007 7.258 9.948 1.00 0.98 N ATOM 756 CA LYS A 48 0.398 8.116 8.978 1.00 1.05 C ATOM 757 C LYS A 48 -0.197 7.419 7.803 1.00 0.84 C ATOM 758 O LYS A 48 0.272 6.389 7.324 1.00 0.81 O ATOM 759 CB LYS A 48 1.382 9.183 8.470 1.00 1.42 C ATOM 760 CG LYS A 48 2.009 10.042 9.569 1.00 1.61 C ATOM 761 CD LYS A 48 3.160 10.935 9.097 1.00 1.87 C ATOM 762 CE LYS A 48 4.533 10.298 8.884 1.00 2.22 C ATOM 763 NZ LYS A 48 5.382 11.275 8.166 1.00 2.55 N ATOM 0 H LYS A 48 2.023 7.205 9.878 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.425 8.578 9.523 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.179 8.689 7.914 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.861 9.835 7.769 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.234 10.671 10.008 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.374 9.388 10.360 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.858 11.396 8.157 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.276 11.739 9.824 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.983 10.032 9.841 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.441 9.377 8.308 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.325 10.865 8.008 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.947 11.506 7.250 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.472 12.141 8.735 1.00 2.55 H new ATOM 777 N GLN A 49 -1.212 8.019 7.156 1.00 0.84 N ATOM 778 CA GLN A 49 -1.788 7.589 5.920 1.00 0.80 C ATOM 779 C GLN A 49 -0.991 8.078 4.759 1.00 0.72 C ATOM 780 O GLN A 49 -0.633 9.251 4.664 1.00 0.83 O ATOM 781 CB GLN A 49 -3.260 7.996 5.737 1.00 1.03 C ATOM 782 CG GLN A 49 -3.934 7.198 4.620 1.00 1.67 C ATOM 783 CD GLN A 49 -5.427 7.480 4.526 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.160 7.093 5.434 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.880 8.054 3.379 1.00 2.48 N ATOM 0 H GLN A 49 -1.659 8.860 7.521 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.764 6.500 5.961 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.799 7.840 6.671 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.317 9.060 5.509 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.461 7.439 3.668 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.778 6.133 4.793 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.218 8.354 2.663 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.881 8.184 3.235 1.00 2.48 H new ATOM 794 N LEU A 50 -0.765 7.232 3.738 1.00 0.69 N ATOM 795 CA LEU A 50 0.160 7.498 2.680 1.00 0.66 C ATOM 796 C LEU A 50 -0.388 8.313 1.560 1.00 0.72 C ATOM 797 O LEU A 50 -1.461 8.052 1.019 1.00 0.90 O ATOM 798 CB LEU A 50 0.835 6.213 2.174 1.00 0.65 C ATOM 799 CG LEU A 50 1.274 5.169 3.214 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.975 4.019 2.471 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.230 5.704 4.292 1.00 0.74 C ATOM 0 H LEU A 50 -1.241 6.335 3.646 1.00 0.69 H new ATOM 0 HA LEU A 50 0.925 8.129 3.133 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.148 5.726 1.482 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.715 6.502 1.600 1.00 0.65 H new ATOM 0 HG LEU A 50 0.371 4.851 3.736 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.296 3.264 3.189 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.283 3.571 1.759 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.844 4.406 1.938 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.487 4.900 4.982 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.137 6.080 3.819 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.745 6.512 4.840 1.00 0.74 H new ATOM 813 N GLU A 51 0.217 9.477 1.257 1.00 0.70 N ATOM 814 CA GLU A 51 -0.179 10.270 0.136 1.00 0.76 C ATOM 815 C GLU A 51 0.316 9.805 -1.191 1.00 0.77 C ATOM 816 O GLU A 51 1.195 8.946 -1.237 1.00 1.23 O ATOM 817 CB GLU A 51 -0.031 11.777 0.412 1.00 0.88 C ATOM 818 CG GLU A 51 1.420 12.230 0.239 1.00 1.35 C ATOM 819 CD GLU A 51 1.684 13.722 0.383 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.133 14.566 -0.373 1.00 1.89 O ATOM 821 OE2 GLU A 51 2.455 14.063 1.319 1.00 1.94 O ATOM 0 H GLU A 51 0.988 9.871 1.796 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.250 10.100 0.024 1.00 0.76 H new ATOM 0 HB2 GLU A 51 -0.674 12.339 -0.266 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.366 11.999 1.425 1.00 0.88 H new ATOM 0 HG2 GLU A 51 2.032 11.702 0.970 1.00 1.35 H new ATOM 0 HG3 GLU A 51 1.761 11.916 -0.748 1.00 1.35 H new ATOM 828 N ASP A 52 -0.167 10.462 -2.260 1.00 0.66 N ATOM 829 CA ASP A 52 0.077 10.206 -3.645 1.00 0.65 C ATOM 830 C ASP A 52 1.384 10.403 -4.335 1.00 0.60 C ATOM 831 O ASP A 52 1.983 9.447 -4.825 1.00 0.62 O ATOM 832 CB ASP A 52 -0.837 11.086 -4.516 1.00 0.81 C ATOM 833 CG ASP A 52 -2.256 10.578 -4.317 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.612 9.457 -4.769 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.104 11.288 -3.713 1.00 1.44 O ATOM 0 H ASP A 52 -0.795 11.256 -2.138 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.060 9.127 -3.572 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.757 12.133 -4.225 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.548 11.024 -5.565 1.00 0.81 H new ATOM 840 N GLY A 53 1.977 11.610 -4.354 1.00 0.68 N ATOM 841 CA GLY A 53 3.308 11.837 -4.826 1.00 0.73 C ATOM 842 C GLY A 53 4.282 11.859 -3.698 1.00 0.72 C ATOM 843 O GLY A 53 5.044 12.813 -3.555 1.00 0.97 O ATOM 0 H GLY A 53 1.513 12.458 -4.029 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.584 11.055 -5.534 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.349 12.784 -5.365 1.00 0.73 H new ATOM 847 N ARG A 54 4.362 10.797 -2.877 1.00 0.64 N ATOM 848 CA ARG A 54 5.492 10.538 -2.040 1.00 0.63 C ATOM 849 C ARG A 54 5.955 9.174 -2.419 1.00 0.59 C ATOM 850 O ARG A 54 5.269 8.436 -3.124 1.00 0.62 O ATOM 851 CB ARG A 54 5.200 10.571 -0.530 1.00 0.69 C ATOM 852 CG ARG A 54 4.736 11.921 0.020 1.00 0.82 C ATOM 853 CD ARG A 54 5.714 13.097 -0.047 1.00 1.18 C ATOM 854 NE ARG A 54 5.215 14.245 0.761 1.00 1.50 N ATOM 855 CZ ARG A 54 5.972 15.343 1.051 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.186 15.609 0.485 1.00 2.49 N ATOM 857 NH2 ARG A 54 5.607 16.248 2.005 1.00 2.48 N ATOM 0 H ARG A 54 3.622 10.100 -2.793 1.00 0.64 H new ATOM 0 HA ARG A 54 6.230 11.325 -2.196 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.436 9.826 -0.309 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.102 10.271 0.004 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.832 12.207 -0.517 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.456 11.778 1.064 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.691 12.785 0.321 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.848 13.406 -1.084 1.00 1.18 H new ATOM 0 HE ARG A 54 4.259 14.209 1.115 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.580 14.966 -0.202 1.00 2.49 H new ATOM 0 HH12 ARG A 54 7.698 16.450 0.749 1.00 2.49 H new ATOM 0 HH21 ARG A 54 4.742 16.116 2.529 1.00 2.48 H new ATOM 0 HH22 ARG A 54 6.199 17.057 2.194 1.00 2.48 H new ATOM 871 N THR A 55 7.147 8.759 -1.955 1.00 0.63 N ATOM 872 CA THR A 55 7.703 7.472 -2.234 1.00 0.61 C ATOM 873 C THR A 55 7.545 6.529 -1.092 1.00 0.59 C ATOM 874 O THR A 55 7.310 6.964 0.033 1.00 0.64 O ATOM 875 CB THR A 55 9.118 7.462 -2.734 1.00 0.68 C ATOM 876 OG1 THR A 55 10.108 7.946 -1.839 1.00 0.75 O ATOM 877 CG2 THR A 55 9.208 8.418 -3.936 1.00 0.76 C ATOM 0 H THR A 55 7.744 9.339 -1.366 1.00 0.63 H new ATOM 0 HA THR A 55 7.104 7.123 -3.075 1.00 0.61 H new ATOM 0 HB THR A 55 9.321 6.410 -2.932 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.796 8.778 -1.425 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.229 8.428 -4.317 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.531 8.081 -4.721 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.928 9.424 -3.623 1.00 0.76 H new ATOM 885 N LEU A 56 7.825 5.229 -1.301 1.00 0.58 N ATOM 886 CA LEU A 56 7.977 4.271 -0.250 1.00 0.59 C ATOM 887 C LEU A 56 8.982 4.638 0.787 1.00 0.64 C ATOM 888 O LEU A 56 8.667 4.635 1.976 1.00 0.70 O ATOM 889 CB LEU A 56 8.304 2.900 -0.863 1.00 0.60 C ATOM 890 CG LEU A 56 7.230 2.223 -1.732 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.909 1.562 -2.943 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.571 1.076 -0.947 1.00 1.03 C ATOM 0 H LEU A 56 7.950 4.832 -2.232 1.00 0.58 H new ATOM 0 HA LEU A 56 7.027 4.242 0.283 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.203 3.011 -1.469 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.551 2.220 -0.048 1.00 0.60 H new ATOM 0 HG LEU A 56 6.501 2.977 -2.027 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.155 1.080 -3.565 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.430 2.321 -3.527 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.625 0.816 -2.597 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.811 0.600 -1.567 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.328 0.341 -0.672 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.106 1.473 -0.044 1.00 1.03 H new ATOM 904 N SER A 57 10.161 5.118 0.352 1.00 0.68 N ATOM 905 CA SER A 57 11.309 5.479 1.124 1.00 0.75 C ATOM 906 C SER A 57 11.134 6.675 1.994 1.00 0.76 C ATOM 907 O SER A 57 11.742 6.826 3.053 1.00 0.84 O ATOM 908 CB SER A 57 12.626 5.532 0.333 1.00 0.84 C ATOM 909 OG SER A 57 12.744 6.695 -0.474 1.00 1.19 O ATOM 0 H SER A 57 10.324 5.267 -0.644 1.00 0.68 H new ATOM 0 HA SER A 57 11.401 4.633 1.805 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.463 5.494 1.030 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.698 4.648 -0.301 1.00 0.84 H new ATOM 0 HG SER A 57 11.861 6.948 -0.815 1.00 1.19 H new ATOM 915 N ASP A 58 10.193 7.569 1.639 1.00 0.75 N ATOM 916 CA ASP A 58 9.890 8.709 2.447 1.00 0.78 C ATOM 917 C ASP A 58 9.188 8.426 3.730 1.00 0.77 C ATOM 918 O ASP A 58 9.330 9.042 4.786 1.00 0.86 O ATOM 919 CB ASP A 58 8.920 9.649 1.712 1.00 0.83 C ATOM 920 CG ASP A 58 9.633 10.242 0.506 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.732 10.845 0.641 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.044 10.253 -0.607 1.00 1.90 O ATOM 0 H ASP A 58 9.639 7.501 0.786 1.00 0.75 H new ATOM 0 HA ASP A 58 10.877 9.126 2.649 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.032 9.102 1.395 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.584 10.442 2.380 1.00 0.83 H new ATOM 927 N TYR A 59 8.491 7.278 3.683 1.00 0.72 N ATOM 928 CA TYR A 59 7.834 6.785 4.854 1.00 0.73 C ATOM 929 C TYR A 59 8.622 5.776 5.617 1.00 0.76 C ATOM 930 O TYR A 59 8.275 5.317 6.704 1.00 0.89 O ATOM 931 CB TYR A 59 6.562 6.038 4.418 1.00 0.73 C ATOM 932 CG TYR A 59 5.596 7.089 3.989 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.052 7.958 4.905 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.253 7.229 2.665 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.016 8.742 4.452 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.373 8.161 2.169 1.00 0.70 C ATOM 937 CZ TYR A 59 3.629 8.798 3.134 1.00 0.74 C ATOM 938 OH TYR A 59 2.804 9.845 2.671 1.00 0.86 O ATOM 0 H TYR A 59 8.382 6.699 2.850 1.00 0.72 H new ATOM 0 HA TYR A 59 7.662 7.658 5.484 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.775 5.347 3.602 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.156 5.446 5.239 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.416 8.021 5.920 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.711 6.553 1.959 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.479 9.345 5.169 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.275 8.374 1.115 1.00 0.70 H new ATOM 0 HH TYR A 59 3.311 10.684 2.669 1.00 0.86 H new ATOM 948 N ASN A 60 9.770 5.343 5.066 1.00 0.74 N ATOM 949 CA ASN A 60 10.667 4.389 5.642 1.00 0.79 C ATOM 950 C ASN A 60 10.118 3.012 5.492 1.00 0.75 C ATOM 951 O ASN A 60 10.265 2.143 6.349 1.00 0.86 O ATOM 952 CB ASN A 60 11.169 4.742 7.052 1.00 0.95 C ATOM 953 CG ASN A 60 12.471 4.124 7.542 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.566 4.533 7.163 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.397 3.242 8.575 1.00 1.83 N ATOM 0 H ASN A 60 10.092 5.682 4.159 1.00 0.74 H new ATOM 0 HA ASN A 60 11.594 4.427 5.069 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.278 5.825 7.102 1.00 0.95 H new ATOM 0 HB3 ASN A 60 10.386 4.468 7.759 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.250 2.921 9.034 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.489 2.902 8.891 1.00 1.83 H new ATOM 962 N ILE A 61 9.578 2.714 4.296 1.00 0.67 N ATOM 963 CA ILE A 61 9.070 1.407 4.013 1.00 0.65 C ATOM 964 C ILE A 61 10.165 0.603 3.400 1.00 0.66 C ATOM 965 O ILE A 61 10.548 0.825 2.252 1.00 0.75 O ATOM 966 CB ILE A 61 7.917 1.426 3.053 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.749 2.262 3.599 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.439 -0.007 2.767 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.791 2.478 2.428 1.00 0.82 C ATOM 0 H ILE A 61 9.493 3.377 3.526 1.00 0.67 H new ATOM 0 HA ILE A 61 8.716 0.981 4.952 1.00 0.65 H new ATOM 0 HB ILE A 61 8.263 1.885 2.127 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.250 1.745 4.419 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.103 3.215 3.992 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.602 0.021 2.069 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.256 -0.583 2.331 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.120 -0.477 3.697 1.00 0.72 H new ATOM 0 HD11 ILE A 61 4.938 3.069 2.760 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.309 3.006 1.627 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.442 1.513 2.060 1.00 0.82 H new ATOM 981 N GLN A 62 10.730 -0.361 4.147 1.00 0.67 N ATOM 982 CA GLN A 62 11.864 -1.132 3.739 1.00 0.70 C ATOM 983 C GLN A 62 11.368 -2.456 3.270 1.00 0.62 C ATOM 984 O GLN A 62 10.195 -2.828 3.253 1.00 0.64 O ATOM 985 CB GLN A 62 12.794 -1.377 4.940 1.00 0.85 C ATOM 986 CG GLN A 62 13.177 -0.073 5.642 1.00 1.27 C ATOM 987 CD GLN A 62 13.617 -0.316 7.079 1.00 1.57 C ATOM 988 OE1 GLN A 62 12.822 -0.850 7.851 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.892 -0.075 7.485 1.00 2.16 N ATOM 0 H GLN A 62 10.384 -0.614 5.072 1.00 0.67 H new ATOM 0 HA GLN A 62 12.407 -0.602 2.957 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.301 -2.041 5.651 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.697 -1.886 4.602 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.983 0.414 5.092 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.327 0.609 5.632 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.555 0.368 6.848 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.186 -0.337 8.426 1.00 2.16 H new ATOM 998 N LYS A 63 12.383 -3.310 3.056 1.00 0.64 N ATOM 999 CA LYS A 63 12.172 -4.695 2.767 1.00 0.62 C ATOM 1000 C LYS A 63 11.522 -5.380 3.919 1.00 0.59 C ATOM 1001 O LYS A 63 11.602 -5.031 5.097 1.00 0.66 O ATOM 1002 CB LYS A 63 13.560 -5.338 2.603 1.00 0.74 C ATOM 1003 CG LYS A 63 14.456 -5.207 3.837 1.00 0.89 C ATOM 1004 CD LYS A 63 15.779 -5.951 3.646 1.00 1.11 C ATOM 1005 CE LYS A 63 16.562 -6.175 4.941 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.951 -4.878 5.538 1.00 2.12 N ATOM 0 H LYS A 63 13.365 -3.036 3.084 1.00 0.64 H new ATOM 0 HA LYS A 63 11.546 -4.787 1.880 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.434 -6.395 2.369 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.063 -4.880 1.751 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.654 -4.154 4.035 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.937 -5.603 4.710 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.577 -6.918 3.185 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.402 -5.390 2.950 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.955 -6.741 5.648 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.452 -6.771 4.737 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.511 -5.046 6.398 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.519 -4.338 4.855 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.096 -4.338 5.781 1.00 2.12 H new ATOM 1020 N GLU A 64 10.623 -6.284 3.490 1.00 0.57 N ATOM 1021 CA GLU A 64 9.894 -7.133 4.379 1.00 0.58 C ATOM 1022 C GLU A 64 8.875 -6.481 5.249 1.00 0.56 C ATOM 1023 O GLU A 64 8.549 -6.984 6.324 1.00 0.70 O ATOM 1024 CB GLU A 64 10.794 -8.093 5.175 1.00 0.72 C ATOM 1025 CG GLU A 64 11.782 -9.059 4.520 1.00 0.96 C ATOM 1026 CD GLU A 64 12.425 -9.980 5.548 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.263 -9.475 6.342 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.104 -11.195 5.639 1.00 1.71 O ATOM 0 H GLU A 64 10.398 -6.428 2.505 1.00 0.57 H new ATOM 0 HA GLU A 64 9.297 -7.724 3.684 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.376 -7.474 5.857 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.128 -8.702 5.787 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.265 -9.655 3.768 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.556 -8.493 4.002 1.00 0.96 H new ATOM 1035 N SER A 65 8.424 -5.281 4.841 1.00 0.51 N ATOM 1036 CA SER A 65 7.596 -4.493 5.702 1.00 0.51 C ATOM 1037 C SER A 65 6.130 -4.733 5.603 1.00 0.43 C ATOM 1038 O SER A 65 5.570 -5.108 4.573 1.00 0.50 O ATOM 1039 CB SER A 65 7.752 -2.984 5.451 1.00 0.65 C ATOM 1040 OG SER A 65 9.075 -2.604 5.805 1.00 1.04 O ATOM 0 H SER A 65 8.627 -4.862 3.933 1.00 0.51 H new ATOM 0 HA SER A 65 7.955 -4.810 6.681 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.558 -2.752 4.404 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.026 -2.424 6.041 1.00 0.65 H new ATOM 0 HG SER A 65 9.656 -2.670 5.018 1.00 1.04 H new ATOM 1046 N THR A 66 5.341 -4.366 6.628 1.00 0.45 N ATOM 1047 CA THR A 66 3.923 -4.545 6.698 1.00 0.45 C ATOM 1048 C THR A 66 3.220 -3.267 6.391 1.00 0.43 C ATOM 1049 O THR A 66 3.312 -2.283 7.123 1.00 0.58 O ATOM 1050 CB THR A 66 3.457 -5.032 8.038 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.029 -6.309 8.287 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.935 -5.252 8.027 1.00 0.78 C ATOM 0 H THR A 66 5.718 -3.915 7.462 1.00 0.45 H new ATOM 0 HA THR A 66 3.681 -5.308 5.958 1.00 0.45 H new ATOM 0 HB THR A 66 3.742 -4.292 8.786 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.732 -6.636 9.162 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.611 -5.605 9.006 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.433 -4.312 7.796 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.680 -5.995 7.271 1.00 0.78 H new ATOM 1060 N LEU A 67 2.459 -3.264 5.281 1.00 0.38 N ATOM 1061 CA LEU A 67 1.592 -2.167 4.981 1.00 0.38 C ATOM 1062 C LEU A 67 0.195 -2.604 5.263 1.00 0.37 C ATOM 1063 O LEU A 67 -0.138 -3.763 5.021 1.00 0.50 O ATOM 1064 CB LEU A 67 1.600 -1.765 3.497 1.00 0.46 C ATOM 1065 CG LEU A 67 2.730 -0.849 2.999 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.097 -1.534 2.834 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.236 -0.292 1.653 1.00 1.31 C ATOM 0 H LEU A 67 2.444 -4.018 4.594 1.00 0.38 H new ATOM 0 HA LEU A 67 1.936 -1.323 5.579 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.627 -2.679 2.904 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.652 -1.273 3.280 1.00 0.46 H new ATOM 0 HG LEU A 67 2.920 -0.078 3.746 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.828 -0.807 2.479 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.421 -1.935 3.794 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.012 -2.346 2.112 1.00 1.40 H new ATOM 0 HD21 LEU A 67 2.992 0.373 1.235 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.055 -1.116 0.963 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.310 0.262 1.806 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.695 -1.704 5.716 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.072 -2.001 5.960 1.00 0.37 C ATOM 1081 C HIS A 68 -2.925 -1.499 4.847 1.00 0.35 C ATOM 1082 O HIS A 68 -2.676 -0.364 4.443 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.580 -1.364 7.265 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.621 -1.569 8.400 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.089 -2.798 8.736 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.982 -0.627 9.145 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.187 -2.533 9.718 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.038 -1.240 9.944 1.00 1.51 N ATOM 0 H HIS A 68 -0.448 -0.736 5.920 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.140 -3.086 6.039 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.736 -0.296 7.111 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.547 -1.793 7.526 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -1.182 0.434 9.116 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.351 -3.299 10.257 1.00 1.41 H new ATOM 0 HE2 HIS A 68 0.629 -0.792 10.572 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.836 -2.307 4.275 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.714 -1.845 3.245 1.00 0.38 C ATOM 1098 C LEU A 69 -6.103 -1.904 3.779 1.00 0.41 C ATOM 1099 O LEU A 69 -6.633 -2.989 4.014 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.534 -2.527 1.878 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.520 -2.361 0.709 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.838 -0.940 0.216 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.131 -3.259 -0.477 1.00 1.14 C ATOM 0 H LEU A 69 -3.965 -3.287 4.528 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.456 -0.814 3.002 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.560 -2.212 1.504 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.470 -3.597 2.075 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.459 -2.679 1.163 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.547 -0.992 -0.610 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -6.272 -0.361 1.031 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.921 -0.459 -0.123 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.846 -3.120 -1.288 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.133 -2.992 -0.823 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.138 -4.302 -0.161 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.764 -0.773 4.083 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.147 -0.702 4.441 1.00 0.56 C ATOM 1117 C VAL A 70 -8.874 -0.362 3.185 1.00 0.55 C ATOM 1118 O VAL A 70 -8.383 0.528 2.492 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.263 0.360 5.493 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.707 0.689 5.908 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.538 -0.133 6.757 1.00 0.97 C ATOM 0 H VAL A 70 -6.309 0.140 4.079 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.564 -1.623 4.847 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.831 1.263 5.061 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.698 1.466 6.672 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.264 1.040 5.040 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.184 -0.206 6.307 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.610 0.625 7.537 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -8.001 -1.056 7.105 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.489 -0.318 6.526 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.946 -1.081 2.806 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.657 -0.741 1.615 1.00 0.84 C ATOM 1133 C LEU A 71 -11.792 0.180 1.912 1.00 0.85 C ATOM 1134 O LEU A 71 -12.572 -0.024 2.841 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.101 -2.089 1.021 1.00 1.26 C ATOM 1136 CG LEU A 71 -9.910 -2.881 0.457 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.340 -4.357 0.453 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.578 -2.394 -0.964 1.00 2.78 C ATOM 0 H LEU A 71 -10.315 -1.884 3.315 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.046 -0.191 0.899 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.599 -2.679 1.790 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.830 -1.916 0.230 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.011 -2.743 1.057 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.530 -4.971 0.060 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.573 -4.671 1.471 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.223 -4.477 -0.175 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.733 -2.961 -1.355 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.443 -2.540 -1.610 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.322 -1.335 -0.935 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.911 1.289 1.162 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.997 2.214 1.247 1.00 1.10 C ATOM 1152 C ARG A 72 -13.767 2.217 -0.029 1.00 1.35 C ATOM 1153 O ARG A 72 -13.562 1.376 -0.903 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.499 3.635 1.566 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.883 4.385 0.384 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.525 5.010 0.709 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.129 5.763 -0.514 1.00 2.54 N ATOM 1158 CZ ARG A 72 -9.040 6.579 -0.622 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -8.391 7.071 0.474 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -8.605 7.118 -1.798 1.00 3.75 N ATOM 0 H ARG A 72 -11.217 1.553 0.463 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.648 1.895 2.061 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -13.335 4.219 1.951 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.759 3.574 2.364 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.768 3.698 -0.454 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.569 5.169 0.062 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.594 5.672 1.572 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -9.789 4.244 0.953 1.00 1.99 H new ATOM 0 HE ARG A 72 -10.720 5.660 -1.339 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -8.717 6.831 1.410 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -7.580 7.678 0.356 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -9.102 6.918 -2.666 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -7.782 7.721 -1.809 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.648 3.207 -0.257 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.411 3.253 -1.466 1.00 1.93 C ATOM 1176 C LEU A 73 -15.040 4.503 -2.185 1.00 2.13 C ATOM 1177 O LEU A 73 -14.676 4.555 -3.359 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.940 3.256 -1.300 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.438 1.835 -0.985 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.806 1.782 0.508 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -18.636 1.290 -1.781 1.00 3.14 C ATOM 0 H LEU A 73 -14.832 3.972 0.392 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.171 2.334 -2.000 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.226 3.936 -0.498 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.412 3.622 -2.212 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.607 1.195 -1.282 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.163 0.783 0.759 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.926 2.015 1.108 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.590 2.511 0.716 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -18.867 0.279 -1.445 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -19.502 1.932 -1.621 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -18.389 1.272 -2.843 1.00 3.14 H new ATOM 1193 N ARG A 74 -15.217 5.697 -1.591 1.00 2.32 N ATOM 1194 CA ARG A 74 -14.802 6.998 -2.015 1.00 2.55 C ATOM 1195 C ARG A 74 -13.561 7.306 -1.250 1.00 2.58 C ATOM 1196 O ARG A 74 -12.460 7.065 -1.742 1.00 3.08 O ATOM 1197 CB ARG A 74 -15.837 8.131 -1.910 1.00 3.29 C ATOM 1198 CG ARG A 74 -15.647 9.587 -2.341 1.00 4.01 C ATOM 1199 CD ARG A 74 -15.242 9.666 -3.815 1.00 4.67 C ATOM 1200 NE ARG A 74 -15.040 11.129 -4.012 1.00 5.36 N ATOM 1201 CZ ARG A 74 -13.827 11.590 -4.437 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -12.867 10.888 -5.105 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -13.574 12.924 -4.307 1.00 6.80 N ATOM 0 H ARG A 74 -15.714 5.752 -0.702 1.00 2.32 H new ATOM 0 HA ARG A 74 -14.642 6.957 -3.092 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -16.711 7.778 -2.457 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -16.116 8.174 -0.857 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.572 10.142 -2.182 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -14.883 10.058 -1.723 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -14.333 9.099 -4.018 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -16.017 9.271 -4.471 1.00 4.67 H new ATOM 0 HE ARG A 74 -15.803 11.782 -3.831 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -13.022 9.907 -5.338 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -11.995 11.344 -5.372 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -14.280 13.540 -3.904 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -12.679 13.306 -4.613 1.00 6.80 H new ATOM 1217 N GLY A 75 -13.672 7.629 0.051 1.00 2.73 N ATOM 1218 CA GLY A 75 -12.560 8.288 0.663 1.00 3.22 C ATOM 1219 C GLY A 75 -12.835 8.634 2.086 1.00 3.16 C ATOM 1220 O GLY A 75 -13.934 8.636 2.638 1.00 3.57 O ATOM 0 H GLY A 75 -14.478 7.449 0.649 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -11.682 7.645 0.609 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -12.325 9.196 0.107 1.00 3.22 H new ATOM 1224 N GLY A 76 -11.731 9.095 2.701 1.00 3.14 N ATOM 1225 CA GLY A 76 -11.531 9.353 4.093 1.00 3.37 C ATOM 1226 C GLY A 76 -10.134 9.924 4.298 1.00 3.48 C ATOM 1227 O GLY A 76 -9.132 9.198 4.067 1.00 3.87 O ATOM 1228 OXT GLY A 76 -10.009 11.120 4.676 1.00 3.70 O ATOM 0 H GLY A 76 -10.891 9.309 2.163 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -12.281 10.055 4.457 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -11.650 8.434 4.667 1.00 3.37 H new TER 1232 GLY A 76