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 55 THR OG1 : rot -67:sc= 1.8 USER MOD Set 1.2: A 57 SER OG : rot -10:sc= 0.518 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= 0.00243 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -98:sc= 1.22 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 165:sc= 1.04 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 172:sc= 2.31 (180deg=2.09) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= 1.24 (180deg=0.261) 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= 0.189 USER MOD Single : A 25 ASN : amide:sc= -0.0366 X(o=-0.037,f=-0.44) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 1.31 (180deg=1) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= 0.595 (180deg=0.46) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 41 GLN : amide:sc= 0.749 K(o=0.75,f=-2.2!) 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=-0.025) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.302 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) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 83:sc= 1.01 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) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.097 -7.489 -5.184 1.00 9.67 N ATOM 2 CA MET A 1 11.218 -8.037 -3.832 1.00 10.38 C ATOM 3 C MET A 1 9.901 -8.117 -3.177 1.00 9.62 C ATOM 4 O MET A 1 8.918 -7.694 -3.762 1.00 9.62 O ATOM 5 CB MET A 1 12.274 -7.300 -2.966 1.00 13.77 C ATOM 6 CG MET A 1 12.138 -5.805 -2.654 1.00 16.29 C ATOM 7 SD MET A 1 10.805 -5.306 -1.511 1.00 17.17 S ATOM 8 CE MET A 1 11.020 -3.427 -1.496 1.00 16.11 C ATOM 0 H1 MET A 1 12.045 -7.316 -5.574 1.00 9.67 H new ATOM 0 H2 MET A 1 10.592 -8.167 -5.790 1.00 9.67 H new ATOM 0 H3 MET A 1 10.568 -6.594 -5.150 1.00 9.67 H new ATOM 0 HA MET A 1 11.597 -9.054 -3.933 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.323 -7.822 -2.010 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.239 -7.437 -3.454 1.00 13.77 H new ATOM 0 HG2 MET A 1 13.085 -5.460 -2.239 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.991 -5.276 -3.596 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.274 -2.981 -0.839 1.00 16.11 H new ATOM 0 HE2 MET A 1 12.018 -3.178 -1.134 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.893 -3.038 -2.506 1.00 16.11 H new ATOM 20 N GLN A 2 9.834 -8.684 -1.947 1.00 9.27 N ATOM 21 CA GLN A 2 8.581 -8.974 -1.370 1.00 9.07 C ATOM 22 C GLN A 2 8.230 -8.196 -0.174 1.00 8.72 C ATOM 23 O GLN A 2 9.046 -8.060 0.713 1.00 8.22 O ATOM 24 CB GLN A 2 8.589 -10.467 -1.036 1.00 14.46 C ATOM 25 CG GLN A 2 7.356 -11.113 -0.417 1.00 17.01 C ATOM 26 CD GLN A 2 7.466 -12.649 -0.289 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.914 -13.224 0.704 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.035 -13.292 -1.407 1.00 19.49 N ATOM 0 H GLN A 2 10.642 -8.931 -1.376 1.00 9.27 H new ATOM 0 HA GLN A 2 7.818 -8.694 -2.096 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.809 -11.005 -1.958 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.423 -10.643 -0.357 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.188 -10.685 0.571 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.484 -10.868 -1.023 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.674 -12.756 -2.196 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.072 -14.310 -1.456 1.00 19.49 H new ATOM 37 N ILE A 3 6.975 -7.743 -0.079 1.00 5.87 N ATOM 38 CA ILE A 3 6.401 -7.084 1.094 1.00 5.07 C ATOM 39 C ILE A 3 4.997 -7.501 1.314 1.00 4.01 C ATOM 40 O ILE A 3 4.373 -8.047 0.436 1.00 4.61 O ATOM 41 CB ILE A 3 6.368 -5.598 0.970 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.647 -5.057 -0.269 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.805 -5.097 1.166 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.731 -3.499 -0.339 1.00 10.83 C ATOM 0 H ILE A 3 6.309 -7.830 -0.846 1.00 5.87 H new ATOM 0 HA ILE A 3 7.048 -7.380 1.919 1.00 5.07 H new ATOM 0 HB ILE A 3 5.730 -5.184 1.751 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.090 -5.488 -1.167 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.602 -5.366 -0.249 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.826 -4.010 1.083 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.162 -5.392 2.153 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.449 -5.532 0.402 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.210 -3.146 -1.229 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.266 -3.069 0.548 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.776 -3.193 -0.385 1.00 10.83 H new ATOM 56 N PHE A 4 4.540 -7.395 2.578 1.00 4.55 N ATOM 57 CA PHE A 4 3.265 -7.924 3.078 1.00 4.68 C ATOM 58 C PHE A 4 2.370 -6.750 3.353 1.00 5.30 C ATOM 59 O PHE A 4 2.804 -5.674 3.750 1.00 5.58 O ATOM 60 CB PHE A 4 3.425 -8.732 4.419 1.00 4.83 C ATOM 61 CG PHE A 4 4.569 -9.731 4.166 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.365 -10.762 3.212 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.723 -9.775 4.884 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.320 -11.777 2.998 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.755 -10.704 4.645 1.00 10.61 C ATOM 66 CZ PHE A 4 6.560 -11.690 3.664 1.00 8.90 C ATOM 0 H PHE A 4 5.075 -6.918 3.304 1.00 4.55 H new ATOM 0 HA PHE A 4 2.861 -8.603 2.327 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.661 -8.068 5.251 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.502 -9.251 4.677 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.453 -10.769 2.634 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.856 -9.059 5.681 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.106 -12.604 2.337 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.677 -10.659 5.205 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.356 -12.378 3.421 1.00 8.90 H new ATOM 76 N VAL A 5 1.066 -6.890 2.986 1.00 4.44 N ATOM 77 CA VAL A 5 0.095 -5.897 3.260 1.00 3.87 C ATOM 78 C VAL A 5 -0.996 -6.447 4.172 1.00 4.93 C ATOM 79 O VAL A 5 -1.666 -7.393 3.780 1.00 6.84 O ATOM 80 CB VAL A 5 -0.490 -5.246 2.055 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.359 -4.049 2.459 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.640 -4.770 1.118 1.00 9.13 C ATOM 0 H VAL A 5 0.701 -7.707 2.496 1.00 4.44 H new ATOM 0 HA VAL A 5 0.633 -5.101 3.775 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.113 -5.974 1.535 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.778 -3.586 1.566 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.168 -4.389 3.105 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.749 -3.321 2.993 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.207 -4.294 0.238 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.271 -4.054 1.644 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.241 -5.625 0.809 1.00 9.13 H new ATOM 92 N LYS A 6 -1.151 -5.922 5.443 1.00 6.04 N ATOM 93 CA LYS A 6 -2.109 -6.521 6.355 1.00 6.12 C ATOM 94 C LYS A 6 -3.316 -5.653 6.344 1.00 6.57 C ATOM 95 O LYS A 6 -3.218 -4.440 6.487 1.00 5.76 O ATOM 96 CB LYS A 6 -1.511 -6.593 7.824 1.00 7.45 C ATOM 97 CG LYS A 6 -2.123 -7.752 8.639 1.00 11.12 C ATOM 98 CD LYS A 6 -1.595 -9.141 8.230 1.00 14.54 C ATOM 99 CE LYS A 6 -0.335 -9.624 9.014 1.00 18.84 C ATOM 100 NZ LYS A 6 0.135 -10.921 8.480 1.00 20.55 N ATOM 0 H LYS A 6 -0.636 -5.123 5.813 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.349 -7.538 6.045 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.430 -6.719 7.770 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.697 -5.650 8.338 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.915 -7.591 9.697 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.206 -7.735 8.521 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.392 -9.871 8.368 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.358 -9.124 7.166 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.458 -8.881 8.934 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.573 -9.724 10.073 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.225 -11.693 9.077 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.214 -11.043 7.508 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.175 -10.940 8.479 1.00 20.55 H new ATOM 114 N THR A 7 -4.476 -6.258 6.156 1.00 7.41 N ATOM 115 CA THR A 7 -5.758 -5.610 6.270 1.00 7.48 C ATOM 116 C THR A 7 -6.243 -5.548 7.728 1.00 8.75 C ATOM 117 O THR A 7 -5.573 -6.105 8.634 1.00 8.58 O ATOM 118 CB THR A 7 -6.843 -6.211 5.346 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.328 -7.481 5.843 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.296 -6.413 3.903 1.00 9.17 C ATOM 0 H THR A 7 -4.547 -7.246 5.912 1.00 7.41 H new ATOM 0 HA THR A 7 -5.595 -4.590 5.923 1.00 7.48 H new ATOM 0 HB THR A 7 -7.669 -5.500 5.330 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.013 -7.830 5.235 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.078 -6.837 3.273 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.982 -5.452 3.495 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.444 -7.092 3.929 1.00 9.17 H new ATOM 128 N LEU A 8 -7.395 -4.863 7.903 1.00 9.84 N ATOM 129 CA LEU A 8 -8.013 -4.495 9.173 1.00 14.15 C ATOM 130 C LEU A 8 -8.384 -5.737 9.947 1.00 17.37 C ATOM 131 O LEU A 8 -8.371 -5.781 11.121 1.00 17.01 O ATOM 132 CB LEU A 8 -9.107 -3.472 8.870 1.00 16.63 C ATOM 133 CG LEU A 8 -9.762 -2.664 9.957 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.863 -3.420 10.776 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.739 -2.040 10.950 1.00 18.59 C ATOM 0 H LEU A 8 -7.942 -4.538 7.106 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.341 -3.989 9.867 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.685 -2.761 8.160 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.903 -4.006 8.352 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.261 -1.873 9.397 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.274 -2.754 11.534 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.659 -3.741 10.105 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.422 -4.292 11.260 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.272 -1.469 11.711 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.165 -2.834 11.428 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.063 -1.379 10.408 1.00 18.59 H new ATOM 147 N THR A 9 -8.686 -6.807 9.188 1.00 18.33 N ATOM 148 CA THR A 9 -9.270 -8.111 9.642 1.00 19.24 C ATOM 149 C THR A 9 -8.220 -9.120 9.700 1.00 19.48 C ATOM 150 O THR A 9 -8.527 -10.296 9.987 1.00 23.14 O ATOM 151 CB THR A 9 -10.439 -8.525 8.740 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.048 -8.434 7.384 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.597 -7.610 9.067 1.00 19.70 C ATOM 0 H THR A 9 -8.525 -6.798 8.181 1.00 18.33 H new ATOM 0 HA THR A 9 -9.680 -8.002 10.646 1.00 19.24 H new ATOM 0 HB THR A 9 -10.739 -9.559 8.910 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.796 -8.700 6.809 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.454 -7.871 8.445 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.864 -7.722 10.118 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.310 -6.576 8.874 1.00 19.70 H new ATOM 161 N GLY A 10 -6.990 -8.743 9.385 1.00 19.43 N ATOM 162 CA GLY A 10 -5.806 -9.652 9.449 1.00 18.74 C ATOM 163 C GLY A 10 -5.515 -10.565 8.312 1.00 17.62 C ATOM 164 O GLY A 10 -4.552 -11.324 8.382 1.00 19.74 O ATOM 0 H GLY A 10 -6.761 -7.799 9.074 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.925 -9.028 9.600 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.917 -10.268 10.341 1.00 18.74 H new ATOM 168 N LYS A 11 -6.299 -10.538 7.216 1.00 13.56 N ATOM 169 CA LYS A 11 -5.855 -11.144 5.944 1.00 11.91 C ATOM 170 C LYS A 11 -4.543 -10.591 5.466 1.00 10.18 C ATOM 171 O LYS A 11 -4.232 -9.414 5.692 1.00 9.10 O ATOM 172 CB LYS A 11 -6.808 -10.916 4.731 1.00 13.43 C ATOM 173 CG LYS A 11 -6.532 -11.792 3.452 1.00 16.69 C ATOM 174 CD LYS A 11 -7.531 -11.651 2.320 1.00 17.92 C ATOM 175 CE LYS A 11 -7.348 -12.763 1.287 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.233 -12.503 0.170 1.00 21.93 N ATOM 0 H LYS A 11 -7.225 -10.112 7.184 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.811 -12.200 6.212 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.830 -11.103 5.059 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.752 -9.866 4.445 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.543 -11.540 3.070 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.500 -12.839 3.753 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.545 -11.683 2.719 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.408 -10.680 1.840 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.312 -12.799 0.949 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.573 -13.733 1.731 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.871 -12.983 -0.679 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.185 -12.860 0.391 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.280 -11.479 -0.005 1.00 21.93 H new ATOM 190 N THR A 12 -3.657 -11.388 4.809 1.00 9.63 N ATOM 191 CA THR A 12 -2.317 -11.019 4.344 1.00 9.85 C ATOM 192 C THR A 12 -2.372 -11.011 2.852 1.00 11.66 C ATOM 193 O THR A 12 -2.576 -12.017 2.205 1.00 12.33 O ATOM 194 CB THR A 12 -1.287 -12.000 4.838 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.179 -11.842 6.236 1.00 10.91 O ATOM 196 CG2 THR A 12 0.123 -11.542 4.339 1.00 9.63 C ATOM 0 H THR A 12 -3.884 -12.357 4.584 1.00 9.63 H new ATOM 0 HA THR A 12 -2.026 -10.042 4.729 1.00 9.85 H new ATOM 0 HB THR A 12 -1.566 -13.002 4.512 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.708 -12.612 6.617 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.879 -12.244 4.690 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.132 -11.514 3.249 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.342 -10.548 4.729 1.00 9.63 H new ATOM 204 N ILE A 13 -2.153 -9.838 2.238 1.00 10.42 N ATOM 205 CA ILE A 13 -1.814 -9.775 0.791 1.00 11.84 C ATOM 206 C ILE A 13 -0.314 -9.907 0.714 1.00 10.55 C ATOM 207 O ILE A 13 0.354 -9.392 1.615 1.00 11.92 O ATOM 208 CB ILE A 13 -2.237 -8.520 0.063 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.715 -8.112 0.514 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.042 -8.669 -1.436 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.065 -6.677 0.016 1.00 16.46 C ATOM 0 H ILE A 13 -2.201 -8.931 2.702 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.367 -10.570 0.291 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.595 -7.684 0.340 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.434 -8.827 0.113 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.794 -8.155 1.600 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.354 -7.752 -1.936 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.990 -8.859 -1.649 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.642 -9.503 -1.800 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.075 -6.418 0.333 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.358 -5.963 0.438 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.007 -6.645 -1.072 1.00 16.46 H new ATOM 223 N THR A 14 0.367 -10.611 -0.234 1.00 9.39 N ATOM 224 CA THR A 14 1.844 -10.641 -0.339 1.00 9.63 C ATOM 225 C THR A 14 2.097 -9.953 -1.652 1.00 11.20 C ATOM 226 O THR A 14 1.419 -10.283 -2.631 1.00 11.63 O ATOM 227 CB THR A 14 2.366 -12.114 -0.389 1.00 10.38 C ATOM 228 OG1 THR A 14 1.965 -12.780 0.798 1.00 16.30 O ATOM 229 CG2 THR A 14 3.924 -12.186 -0.459 1.00 11.66 C ATOM 0 H THR A 14 -0.100 -11.173 -0.946 1.00 9.39 H new ATOM 0 HA THR A 14 2.346 -10.170 0.506 1.00 9.63 H new ATOM 0 HB THR A 14 1.951 -12.578 -1.284 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.285 -13.706 0.778 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.239 -13.229 -0.492 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.272 -11.673 -1.356 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.350 -11.706 0.422 1.00 11.66 H new ATOM 237 N LEU A 15 2.986 -8.952 -1.826 1.00 8.29 N ATOM 238 CA LEU A 15 3.209 -8.266 -3.119 1.00 9.03 C ATOM 239 C LEU A 15 4.579 -8.639 -3.735 1.00 8.59 C ATOM 240 O LEU A 15 5.399 -9.206 -3.064 1.00 7.79 O ATOM 241 CB LEU A 15 3.048 -6.695 -3.033 1.00 11.08 C ATOM 242 CG LEU A 15 1.643 -6.263 -2.636 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.490 -4.703 -2.602 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.608 -6.754 -3.727 1.00 15.27 C ATOM 0 H LEU A 15 3.572 -8.595 -1.071 1.00 8.29 H new ATOM 0 HA LEU A 15 2.420 -8.626 -3.779 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.762 -6.301 -2.309 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.298 -6.256 -3.999 1.00 11.08 H new ATOM 0 HG LEU A 15 1.461 -6.689 -1.649 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.471 -4.444 -2.314 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.190 -4.284 -1.878 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.703 -4.295 -3.590 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.397 -6.444 -3.441 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.862 -6.316 -4.692 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.645 -7.841 -3.801 1.00 15.27 H new ATOM 256 N GLU A 16 4.819 -8.393 -5.031 1.00 11.04 N ATOM 257 CA GLU A 16 6.102 -8.381 -5.726 1.00 11.50 C ATOM 258 C GLU A 16 6.303 -6.915 -6.154 1.00 10.13 C ATOM 259 O GLU A 16 5.423 -6.366 -6.852 1.00 9.83 O ATOM 260 CB GLU A 16 6.094 -9.392 -6.907 1.00 17.22 C ATOM 261 CG GLU A 16 7.307 -9.242 -7.843 1.00 23.33 C ATOM 262 CD GLU A 16 8.580 -9.464 -7.009 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.831 -10.546 -6.447 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.415 -8.538 -6.928 1.00 28.86 O ATOM 0 H GLU A 16 4.052 -8.180 -5.668 1.00 11.04 H new ATOM 0 HA GLU A 16 6.937 -8.706 -5.105 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.074 -10.406 -6.508 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.179 -9.259 -7.484 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.253 -9.966 -8.656 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.317 -8.252 -8.298 1.00 23.33 H new ATOM 271 N VAL A 17 7.436 -6.324 -5.723 1.00 8.99 N ATOM 272 CA VAL A 17 7.590 -4.882 -5.830 1.00 8.85 C ATOM 273 C VAL A 17 9.016 -4.537 -5.998 1.00 8.04 C ATOM 274 O VAL A 17 9.997 -5.161 -5.595 1.00 8.99 O ATOM 275 CB VAL A 17 7.203 -4.168 -4.495 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.684 -3.875 -4.436 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.707 -4.816 -3.275 1.00 10.54 C ATOM 0 H VAL A 17 8.229 -6.816 -5.311 1.00 8.99 H new ATOM 0 HA VAL A 17 6.962 -4.573 -6.666 1.00 8.85 H new ATOM 0 HB VAL A 17 7.729 -3.214 -4.513 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.446 -3.378 -3.496 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.405 -3.229 -5.269 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.130 -4.811 -4.502 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.387 -4.247 -2.402 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.312 -5.830 -3.212 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.796 -4.852 -3.305 1.00 10.54 H new ATOM 287 N GLU A 18 9.251 -3.431 -6.678 1.00 7.29 N ATOM 288 CA GLU A 18 10.539 -2.768 -6.886 1.00 7.08 C ATOM 289 C GLU A 18 10.547 -1.631 -5.870 1.00 6.45 C ATOM 290 O GLU A 18 9.485 -1.028 -5.651 1.00 5.28 O ATOM 291 CB GLU A 18 10.658 -2.121 -8.297 1.00 10.28 C ATOM 292 CG GLU A 18 11.993 -1.678 -8.792 1.00 12.65 C ATOM 293 CD GLU A 18 12.800 -2.980 -8.863 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.584 -3.748 -9.848 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.614 -3.269 -8.007 1.00 14.33 O ATOM 0 H GLU A 18 8.492 -2.928 -7.138 1.00 7.29 H new ATOM 0 HA GLU A 18 11.351 -3.488 -6.786 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.263 -2.836 -9.019 1.00 10.28 H new ATOM 0 HB3 GLU A 18 9.999 -1.253 -8.315 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.920 -1.198 -9.768 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.453 -0.957 -8.116 1.00 12.65 H new ATOM 302 N PRO A 19 11.646 -1.231 -5.228 1.00 7.24 N ATOM 303 CA PRO A 19 11.706 -0.005 -4.462 1.00 7.07 C ATOM 304 C PRO A 19 11.311 1.310 -5.073 1.00 6.65 C ATOM 305 O PRO A 19 11.132 2.284 -4.344 1.00 6.37 O ATOM 306 CB PRO A 19 13.175 0.045 -4.029 1.00 7.61 C ATOM 307 CG PRO A 19 13.563 -1.381 -3.940 1.00 8.16 C ATOM 308 CD PRO A 19 12.901 -2.007 -5.139 1.00 7.49 C ATOM 0 HA PRO A 19 10.936 -0.076 -3.693 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.788 0.582 -4.753 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.293 0.553 -3.072 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.646 -1.504 -3.971 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.217 -1.833 -3.010 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.508 -1.909 -6.039 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.715 -3.071 -4.995 1.00 7.49 H new ATOM 316 N SER A 20 11.385 1.311 -6.393 1.00 6.80 N ATOM 317 CA SER A 20 11.082 2.479 -7.198 1.00 6.28 C ATOM 318 C SER A 20 9.614 2.534 -7.536 1.00 8.45 C ATOM 319 O SER A 20 9.152 3.528 -8.100 1.00 7.26 O ATOM 320 CB SER A 20 11.848 2.567 -8.499 1.00 8.57 C ATOM 321 OG SER A 20 13.199 2.757 -8.134 1.00 11.13 O ATOM 0 H SER A 20 11.659 0.494 -6.939 1.00 6.80 H new ATOM 0 HA SER A 20 11.387 3.318 -6.573 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.726 1.658 -9.088 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.487 3.394 -9.111 1.00 8.57 H new ATOM 0 HG SER A 20 13.750 2.820 -8.942 1.00 11.13 H new ATOM 327 N ASP A 21 8.736 1.477 -7.250 1.00 7.50 N ATOM 328 CA ASP A 21 7.291 1.457 -7.482 1.00 7.70 C ATOM 329 C ASP A 21 6.584 2.463 -6.615 1.00 7.08 C ATOM 330 O ASP A 21 6.654 2.393 -5.371 1.00 8.11 O ATOM 331 CB ASP A 21 6.627 0.122 -7.241 1.00 11.00 C ATOM 332 CG ASP A 21 7.061 -0.966 -8.228 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.130 -0.629 -9.433 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.074 -2.133 -7.896 1.00 18.03 O ATOM 0 H ASP A 21 9.070 0.606 -6.838 1.00 7.50 H new ATOM 0 HA ASP A 21 7.199 1.696 -8.542 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.852 -0.208 -6.227 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.546 0.247 -7.303 1.00 11.00 H new ATOM 339 N THR A 22 5.829 3.418 -7.253 1.00 5.37 N ATOM 340 CA THR A 22 5.005 4.375 -6.489 1.00 6.01 C ATOM 341 C THR A 22 3.919 3.688 -5.651 1.00 8.01 C ATOM 342 O THR A 22 3.476 2.570 -5.882 1.00 8.11 O ATOM 343 CB THR A 22 4.382 5.456 -7.322 1.00 8.92 C ATOM 344 OG1 THR A 22 3.603 4.977 -8.440 1.00 10.22 O ATOM 345 CG2 THR A 22 5.429 6.423 -7.913 1.00 9.65 C ATOM 0 H THR A 22 5.784 3.532 -8.266 1.00 5.37 H new ATOM 0 HA THR A 22 5.722 4.852 -5.821 1.00 6.01 H new ATOM 0 HB THR A 22 3.727 5.959 -6.611 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.231 5.740 -8.930 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.925 7.186 -8.507 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.982 6.900 -7.104 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.120 5.868 -8.547 1.00 9.65 H new ATOM 353 N ILE A 23 3.404 4.386 -4.600 1.00 8.32 N ATOM 354 CA ILE A 23 2.337 3.872 -3.771 1.00 9.92 C ATOM 355 C ILE A 23 1.067 3.749 -4.674 1.00 10.01 C ATOM 356 O ILE A 23 0.281 2.812 -4.592 1.00 8.71 O ATOM 357 CB ILE A 23 2.053 4.842 -2.575 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.286 5.078 -1.693 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.937 4.370 -1.636 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.830 3.822 -0.990 1.00 12.30 C ATOM 0 H ILE A 23 3.732 5.312 -4.326 1.00 8.32 H new ATOM 0 HA ILE A 23 2.613 2.904 -3.353 1.00 9.92 H new ATOM 0 HB ILE A 23 1.748 5.760 -3.078 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.078 5.504 -2.308 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.036 5.821 -0.936 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.803 5.097 -0.835 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.007 4.272 -2.196 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.206 3.404 -1.208 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.700 4.089 -0.391 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.058 3.404 -0.343 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.117 3.082 -1.737 1.00 12.30 H new ATOM 372 N GLU A 24 0.911 4.699 -5.672 1.00 9.54 N ATOM 373 CA GLU A 24 -0.092 4.567 -6.736 1.00 11.81 C ATOM 374 C GLU A 24 0.036 3.328 -7.554 1.00 11.14 C ATOM 375 O GLU A 24 -0.919 2.676 -7.892 1.00 10.62 O ATOM 376 CB GLU A 24 0.051 5.808 -7.642 1.00 19.24 C ATOM 377 CG GLU A 24 -1.005 5.835 -8.811 1.00 27.76 C ATOM 378 CD GLU A 24 -0.954 7.029 -9.719 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.036 7.826 -9.686 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.936 7.279 -10.508 1.00 34.80 O ATOM 0 H GLU A 24 1.475 5.546 -5.736 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.074 4.496 -6.267 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.060 6.708 -7.038 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.055 5.830 -8.065 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.871 4.938 -9.416 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.002 5.778 -8.374 1.00 27.76 H new ATOM 387 N ASN A 25 1.279 2.947 -7.959 1.00 9.43 N ATOM 388 CA ASN A 25 1.531 1.631 -8.584 1.00 10.96 C ATOM 389 C ASN A 25 1.206 0.469 -7.647 1.00 9.68 C ATOM 390 O ASN A 25 0.717 -0.594 -8.077 1.00 9.33 O ATOM 391 CB ASN A 25 2.968 1.605 -9.149 1.00 16.78 C ATOM 392 CG ASN A 25 3.172 0.375 -10.045 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.542 -0.722 -9.663 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.104 0.755 -11.363 1.00 24.70 N ATOM 0 H ASN A 25 2.110 3.530 -7.862 1.00 9.43 H new ATOM 0 HA ASN A 25 0.847 1.490 -9.421 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.157 2.514 -9.721 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.687 1.589 -8.330 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.374 0.100 -12.097 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.784 1.692 -11.608 1.00 24.70 H new ATOM 401 N VAL A 26 1.576 0.496 -6.358 1.00 6.52 N ATOM 402 CA VAL A 26 1.391 -0.592 -5.349 1.00 5.53 C ATOM 403 C VAL A 26 -0.084 -0.869 -5.016 1.00 4.42 C ATOM 404 O VAL A 26 -0.441 -2.041 -4.938 1.00 3.40 O ATOM 405 CB VAL A 26 2.222 -0.290 -4.055 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.822 -1.186 -2.850 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.606 -0.589 -4.501 1.00 8.12 C ATOM 0 H VAL A 26 2.037 1.313 -5.957 1.00 6.52 H new ATOM 0 HA VAL A 26 1.769 -1.508 -5.804 1.00 5.53 H new ATOM 0 HB VAL A 26 2.071 0.725 -3.688 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.434 -0.928 -1.986 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.771 -1.026 -2.611 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.981 -2.233 -3.107 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.299 -0.416 -3.678 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.670 -1.631 -4.816 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.867 0.060 -5.337 1.00 8.12 H new ATOM 417 N LYS A 27 -0.921 0.161 -4.913 1.00 2.64 N ATOM 418 CA LYS A 27 -2.376 0.011 -4.695 1.00 4.14 C ATOM 419 C LYS A 27 -3.180 -0.628 -5.881 1.00 5.58 C ATOM 420 O LYS A 27 -4.188 -1.313 -5.770 1.00 4.11 O ATOM 421 CB LYS A 27 -3.119 1.329 -4.413 1.00 3.97 C ATOM 422 CG LYS A 27 -2.726 1.859 -3.031 1.00 7.45 C ATOM 423 CD LYS A 27 -3.512 3.169 -2.787 1.00 9.02 C ATOM 424 CE LYS A 27 -2.847 4.456 -3.389 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.566 5.697 -2.981 1.00 15.47 N ATOM 0 H LYS A 27 -0.617 1.132 -4.977 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.362 -0.651 -3.829 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.875 2.066 -5.178 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.196 1.167 -4.458 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.958 1.125 -2.260 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.653 2.043 -2.983 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.511 3.061 -3.210 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.634 3.308 -1.713 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.809 4.514 -3.063 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.836 4.384 -4.477 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.982 6.527 -3.208 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.470 5.759 -3.492 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.748 5.672 -1.957 1.00 15.47 H new ATOM 439 N ALA A 28 -2.567 -0.474 -7.044 1.00 6.61 N ATOM 440 CA ALA A 28 -2.957 -1.083 -8.328 1.00 7.74 C ATOM 441 C ALA A 28 -2.645 -2.582 -8.362 1.00 9.17 C ATOM 442 O ALA A 28 -3.337 -3.465 -8.963 1.00 11.45 O ATOM 443 CB ALA A 28 -2.229 -0.453 -9.544 1.00 7.68 C ATOM 0 H ALA A 28 -1.736 0.110 -7.134 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.029 -0.901 -8.402 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.559 -0.944 -10.460 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.463 0.610 -9.598 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.153 -0.582 -9.430 1.00 7.68 H new ATOM 449 N LYS A 29 -1.507 -2.963 -7.741 1.00 8.96 N ATOM 450 CA LYS A 29 -1.063 -4.339 -7.566 1.00 7.90 C ATOM 451 C LYS A 29 -2.019 -4.989 -6.650 1.00 6.92 C ATOM 452 O LYS A 29 -2.379 -6.145 -6.808 1.00 6.87 O ATOM 453 CB LYS A 29 0.331 -4.416 -6.939 1.00 10.28 C ATOM 454 CG LYS A 29 1.476 -4.117 -7.963 1.00 14.94 C ATOM 455 CD LYS A 29 2.804 -4.332 -7.319 1.00 19.69 C ATOM 456 CE LYS A 29 4.065 -3.927 -8.130 1.00 22.63 C ATOM 457 NZ LYS A 29 4.473 -4.894 -9.117 1.00 24.98 N ATOM 0 H LYS A 29 -0.858 -2.287 -7.338 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.018 -4.825 -8.541 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.393 -3.706 -6.115 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.479 -5.409 -6.516 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.375 -4.765 -8.833 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.397 -3.090 -8.320 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.816 -3.780 -6.379 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.890 -5.389 -7.069 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.872 -2.977 -8.628 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.890 -3.762 -7.437 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.133 -4.450 -9.786 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.943 -5.694 -8.646 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.638 -5.238 -9.632 1.00 24.98 H new ATOM 471 N ILE A 30 -2.397 -4.312 -5.497 1.00 4.57 N ATOM 472 CA ILE A 30 -3.546 -4.792 -4.706 1.00 5.58 C ATOM 473 C ILE A 30 -4.825 -4.940 -5.474 1.00 7.26 C ATOM 474 O ILE A 30 -5.561 -5.917 -5.258 1.00 9.46 O ATOM 475 CB ILE A 30 -3.706 -3.907 -3.418 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.363 -4.024 -2.617 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.990 -4.324 -2.602 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.319 -3.132 -1.323 1.00 2.00 C ATOM 0 H ILE A 30 -1.935 -3.479 -5.132 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.318 -5.816 -4.410 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.874 -2.858 -3.660 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.208 -5.065 -2.335 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.536 -3.744 -3.269 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.077 -3.696 -1.715 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.875 -4.196 -3.226 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.906 -5.368 -2.300 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.360 -3.265 -0.822 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.442 -2.085 -1.599 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.124 -3.427 -0.650 1.00 2.00 H new ATOM 490 N GLN A 31 -5.101 -3.972 -6.408 1.00 7.06 N ATOM 491 CA GLN A 31 -6.287 -4.132 -7.236 1.00 8.67 C ATOM 492 C GLN A 31 -6.374 -5.439 -8.095 1.00 10.90 C ATOM 493 O GLN A 31 -7.389 -6.123 -8.176 1.00 9.63 O ATOM 494 CB GLN A 31 -6.473 -2.933 -8.202 1.00 9.12 C ATOM 495 CG GLN A 31 -7.928 -2.860 -8.788 1.00 10.76 C ATOM 496 CD GLN A 31 -7.963 -1.742 -9.718 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.996 -1.018 -10.074 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.248 -1.417 -10.105 1.00 14.76 N ATOM 0 H GLN A 31 -4.544 -3.135 -6.581 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.079 -4.192 -6.490 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.249 -2.006 -7.674 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.758 -3.014 -9.020 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.185 -3.790 -9.295 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.657 -2.719 -7.990 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.031 -2.003 -9.817 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.414 -0.591 -10.679 1.00 14.76 H new ATOM 507 N ASP A 32 -5.237 -5.828 -8.671 1.00 10.93 N ATOM 508 CA ASP A 32 -5.011 -7.087 -9.382 1.00 14.01 C ATOM 509 C ASP A 32 -5.090 -8.301 -8.471 1.00 14.04 C ATOM 510 O ASP A 32 -5.629 -9.302 -8.909 1.00 13.39 O ATOM 511 CB ASP A 32 -3.742 -6.982 -10.228 1.00 18.01 C ATOM 512 CG ASP A 32 -3.556 -7.898 -11.388 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.220 -9.082 -11.154 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.639 -7.428 -12.593 1.00 25.17 O ATOM 0 H ASP A 32 -4.403 -5.241 -8.653 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.830 -7.258 -10.081 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.685 -5.961 -10.606 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.892 -7.123 -9.561 1.00 18.01 H new ATOM 519 N LYS A 33 -4.652 -8.286 -7.245 1.00 14.22 N ATOM 520 CA LYS A 33 -4.991 -9.364 -6.319 1.00 14.00 C ATOM 521 C LYS A 33 -6.419 -9.427 -5.844 1.00 12.37 C ATOM 522 O LYS A 33 -7.198 -10.351 -6.058 1.00 12.17 O ATOM 523 CB LYS A 33 -4.093 -9.205 -5.105 1.00 18.62 C ATOM 524 CG LYS A 33 -2.621 -9.435 -5.437 1.00 24.00 C ATOM 525 CD LYS A 33 -2.389 -10.918 -5.368 1.00 27.61 C ATOM 526 CE LYS A 33 -0.933 -11.351 -5.216 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.756 -12.764 -5.240 1.00 30.06 N ATOM 0 H LYS A 33 -4.063 -7.552 -6.852 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.847 -10.290 -6.875 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.218 -8.204 -4.693 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.403 -9.909 -4.332 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.384 -9.052 -6.430 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.978 -8.910 -4.731 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.958 -11.318 -4.529 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.792 -11.373 -6.272 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.344 -10.905 -6.017 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.542 -10.959 -4.277 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.254 -12.989 -5.132 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.292 -13.194 -4.460 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.100 -13.142 -6.146 1.00 30.06 H new ATOM 541 N GLU A 34 -6.865 -8.442 -5.111 1.00 10.11 N ATOM 542 CA GLU A 34 -7.967 -8.518 -4.214 1.00 10.07 C ATOM 543 C GLU A 34 -9.170 -7.778 -4.833 1.00 9.32 C ATOM 544 O GLU A 34 -10.261 -7.848 -4.232 1.00 11.61 O ATOM 545 CB GLU A 34 -7.551 -7.777 -2.888 1.00 14.77 C ATOM 546 CG GLU A 34 -6.636 -8.518 -1.978 1.00 18.75 C ATOM 547 CD GLU A 34 -7.197 -9.945 -1.654 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.145 -9.992 -0.843 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.746 -10.985 -2.217 1.00 21.95 O ATOM 0 H GLU A 34 -6.438 -7.516 -5.132 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.234 -9.556 -4.018 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.075 -6.834 -3.158 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.457 -7.530 -2.335 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.652 -8.607 -2.439 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.505 -7.957 -1.053 1.00 18.75 H new ATOM 556 N GLY A 35 -9.021 -7.087 -5.956 1.00 7.22 N ATOM 557 CA GLY A 35 -10.177 -6.340 -6.541 1.00 6.29 C ATOM 558 C GLY A 35 -10.504 -5.020 -5.882 1.00 6.93 C ATOM 559 O GLY A 35 -11.327 -4.289 -6.375 1.00 7.41 O ATOM 0 H GLY A 35 -8.150 -7.015 -6.481 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.972 -6.158 -7.596 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.060 -6.978 -6.493 1.00 6.29 H new ATOM 563 N ILE A 36 -9.872 -4.641 -4.759 1.00 5.86 N ATOM 564 CA ILE A 36 -10.056 -3.367 -4.076 1.00 6.07 C ATOM 565 C ILE A 36 -9.707 -2.160 -4.921 1.00 6.36 C ATOM 566 O ILE A 36 -8.598 -2.065 -5.370 1.00 6.18 O ATOM 567 CB ILE A 36 -9.159 -3.233 -2.754 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.356 -4.416 -1.815 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.601 -1.960 -1.968 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.576 -4.242 -0.529 1.00 9.49 C ATOM 0 H ILE A 36 -9.195 -5.243 -4.291 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.120 -3.374 -3.841 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.117 -3.186 -3.071 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.416 -4.527 -1.586 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.039 -5.333 -2.312 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -8.996 -1.861 -1.067 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.465 -1.079 -2.596 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.652 -2.049 -1.692 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.741 -5.105 0.116 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.513 -4.157 -0.757 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.911 -3.339 -0.019 1.00 9.49 H new ATOM 582 N PRO A 37 -10.629 -1.231 -5.217 1.00 8.65 N ATOM 583 CA PRO A 37 -10.281 0.004 -5.883 1.00 9.18 C ATOM 584 C PRO A 37 -9.138 0.819 -5.248 1.00 9.85 C ATOM 585 O PRO A 37 -9.132 1.021 -4.037 1.00 8.51 O ATOM 586 CB PRO A 37 -11.593 0.828 -5.937 1.00 11.42 C ATOM 587 CG PRO A 37 -12.684 -0.278 -5.917 1.00 9.27 C ATOM 588 CD PRO A 37 -12.057 -1.349 -4.980 1.00 8.33 C ATOM 0 HA PRO A 37 -9.876 -0.238 -6.866 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.684 1.503 -5.086 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.651 1.440 -6.837 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.633 0.094 -5.531 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.879 -0.674 -6.914 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.305 -1.160 -3.936 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.420 -2.349 -5.218 1.00 8.33 H new ATOM 596 N PRO A 38 -8.149 1.329 -5.966 1.00 8.71 N ATOM 597 CA PRO A 38 -7.119 2.200 -5.373 1.00 9.08 C ATOM 598 C PRO A 38 -7.579 3.548 -4.642 1.00 9.28 C ATOM 599 O PRO A 38 -6.901 4.033 -3.711 1.00 6.50 O ATOM 600 CB PRO A 38 -6.095 2.394 -6.467 1.00 10.31 C ATOM 601 CG PRO A 38 -6.091 1.122 -7.293 1.00 10.81 C ATOM 602 CD PRO A 38 -7.592 0.712 -7.215 1.00 12.00 C ATOM 0 HA PRO A 38 -6.713 1.702 -4.493 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.348 3.256 -7.085 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.108 2.584 -6.044 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.764 1.297 -8.318 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.433 0.360 -6.874 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.134 1.062 -8.093 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.695 -0.373 -7.189 1.00 12.00 H new ATOM 610 N ASP A 39 -8.750 4.025 -5.035 1.00 11.20 N ATOM 611 CA ASP A 39 -9.578 5.075 -4.446 1.00 14.96 C ATOM 612 C ASP A 39 -10.191 4.716 -3.093 1.00 13.99 C ATOM 613 O ASP A 39 -10.527 5.630 -2.346 1.00 13.75 O ATOM 614 CB ASP A 39 -10.700 5.507 -5.406 1.00 24.16 C ATOM 615 CG ASP A 39 -10.310 6.736 -6.136 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.269 6.696 -6.804 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.020 7.752 -6.003 1.00 34.22 O ATOM 0 H ASP A 39 -9.196 3.644 -5.869 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.887 5.900 -4.272 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.909 4.706 -6.115 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.618 5.685 -4.846 1.00 24.16 H new ATOM 622 N GLN A 40 -10.276 3.388 -2.781 1.00 11.60 N ATOM 623 CA GLN A 40 -10.740 2.934 -1.489 1.00 10.76 C ATOM 624 C GLN A 40 -9.640 2.559 -0.529 1.00 8.01 C ATOM 625 O GLN A 40 -9.904 2.215 0.619 1.00 8.96 O ATOM 626 CB GLN A 40 -11.712 1.766 -1.634 1.00 11.14 C ATOM 627 CG GLN A 40 -13.034 2.128 -2.388 1.00 14.85 C ATOM 628 CD GLN A 40 -13.897 0.876 -2.440 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.627 -0.140 -1.758 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.038 0.879 -3.175 1.00 18.16 N ATOM 0 H GLN A 40 -10.024 2.637 -3.423 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.249 3.795 -1.056 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.213 0.955 -2.165 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.963 1.390 -0.642 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.559 2.933 -1.874 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.815 2.483 -3.395 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.280 1.694 -3.738 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.654 0.066 -3.164 1.00 18.16 H new ATOM 639 N GLN A 41 -8.363 2.655 -0.996 1.00 6.52 N ATOM 640 CA GLN A 41 -7.222 2.118 -0.277 1.00 3.87 C ATOM 641 C GLN A 41 -6.426 3.303 0.330 1.00 4.79 C ATOM 642 O GLN A 41 -5.724 4.123 -0.297 1.00 6.34 O ATOM 643 CB GLN A 41 -6.285 1.364 -1.270 1.00 4.20 C ATOM 644 CG GLN A 41 -6.868 -0.027 -1.754 1.00 3.20 C ATOM 645 CD GLN A 41 -5.909 -0.743 -2.641 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.698 -0.883 -2.336 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.354 -1.222 -3.807 1.00 7.13 N ATOM 0 H GLN A 41 -8.120 3.108 -1.877 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.566 1.436 0.500 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.106 1.996 -2.139 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.320 1.198 -0.792 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.097 -0.648 -0.888 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.805 0.136 -2.286 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.336 -1.113 -4.062 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.712 -1.697 -4.442 1.00 7.13 H new ATOM 656 N ARG A 42 -6.402 3.358 1.684 1.00 5.73 N ATOM 657 CA ARG A 42 -5.389 4.179 2.322 1.00 6.97 C ATOM 658 C ARG A 42 -4.318 3.309 2.903 1.00 7.15 C ATOM 659 O ARG A 42 -4.550 2.608 3.881 1.00 7.33 O ATOM 660 CB ARG A 42 -6.024 5.086 3.481 1.00 13.23 C ATOM 661 CG ARG A 42 -5.004 5.672 4.437 1.00 21.27 C ATOM 662 CD ARG A 42 -5.492 6.767 5.393 1.00 26.14 C ATOM 663 NE ARG A 42 -5.751 7.996 4.557 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.957 8.501 4.228 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.076 8.162 4.830 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.021 9.338 3.184 1.00 36.39 N ATOM 0 H ARG A 42 -7.040 2.868 2.311 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.961 4.835 1.564 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.587 5.900 3.024 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.735 4.486 4.049 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.594 4.858 5.035 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.182 6.079 3.848 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.399 6.453 5.909 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.744 6.972 6.159 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.933 8.494 4.206 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.060 7.482 5.590 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.960 8.579 4.536 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.174 9.574 2.667 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.917 9.739 2.906 1.00 36.39 H new ATOM 680 N LEU A 43 -3.142 3.334 2.315 1.00 4.65 N ATOM 681 CA LEU A 43 -1.996 2.589 2.890 1.00 3.51 C ATOM 682 C LEU A 43 -1.180 3.302 3.905 1.00 5.56 C ATOM 683 O LEU A 43 -0.824 4.506 3.765 1.00 4.19 O ATOM 684 CB LEU A 43 -1.125 2.118 1.731 1.00 3.74 C ATOM 685 CG LEU A 43 -1.623 0.959 0.860 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.882 0.795 -0.450 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.582 -0.417 1.569 1.00 6.41 C ATOM 0 H LEU A 43 -2.936 3.845 1.456 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.423 1.763 3.459 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.954 2.973 1.077 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.156 1.831 2.141 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.654 1.254 0.663 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.300 -0.047 -1.001 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.985 1.704 -1.043 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.174 0.610 -0.250 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.949 -1.187 0.890 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.556 -0.647 1.858 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.212 -0.387 2.458 1.00 6.41 H new ATOM 699 N ILE A 44 -0.808 2.565 4.973 1.00 4.58 N ATOM 700 CA ILE A 44 -0.202 3.118 6.143 1.00 5.55 C ATOM 701 C ILE A 44 1.130 2.486 6.281 1.00 5.46 C ATOM 702 O ILE A 44 1.327 1.314 5.993 1.00 6.04 O ATOM 703 CB ILE A 44 -1.007 2.864 7.450 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.452 3.560 7.447 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.149 3.156 8.705 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.450 5.115 7.475 1.00 13.90 C ATOM 0 H ILE A 44 -0.934 1.554 5.020 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.156 4.200 6.016 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.238 1.800 7.492 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.992 3.231 6.559 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.011 3.200 8.311 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.740 2.969 9.601 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.727 2.507 8.706 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.171 4.198 8.692 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.477 5.480 7.471 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.945 5.462 8.377 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.926 5.494 6.597 1.00 13.90 H new ATOM 718 N PHE A 45 2.160 3.295 6.630 1.00 6.75 N ATOM 719 CA PHE A 45 3.478 2.783 6.825 1.00 4.70 C ATOM 720 C PHE A 45 4.090 3.629 7.961 1.00 6.34 C ATOM 721 O PHE A 45 3.838 4.826 8.123 1.00 5.45 O ATOM 722 CB PHE A 45 4.433 2.844 5.603 1.00 5.51 C ATOM 723 CG PHE A 45 5.728 2.120 5.869 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.636 0.739 6.021 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.001 2.758 6.034 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.769 -0.014 6.435 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.154 2.023 6.369 1.00 6.64 C ATOM 728 CZ PHE A 45 8.020 0.610 6.552 1.00 6.84 C ATOM 0 H PHE A 45 2.072 4.301 6.775 1.00 6.75 H new ATOM 0 HA PHE A 45 3.378 1.718 7.036 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.942 2.404 4.735 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.642 3.885 5.357 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.700 0.238 5.824 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.077 3.827 5.898 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.667 -1.065 6.659 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.111 2.511 6.484 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.892 0.017 6.783 1.00 6.84 H new ATOM 738 N ALA A 46 4.736 2.934 8.909 1.00 6.53 N ATOM 739 CA ALA A 46 5.298 3.468 10.154 1.00 7.15 C ATOM 740 C ALA A 46 4.369 4.368 10.904 1.00 9.00 C ATOM 741 O ALA A 46 4.701 5.507 11.264 1.00 11.15 O ATOM 742 CB ALA A 46 6.736 4.161 9.866 1.00 8.99 C ATOM 0 H ALA A 46 4.888 1.929 8.821 1.00 6.53 H new ATOM 0 HA ALA A 46 5.448 2.621 10.823 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.144 4.554 10.797 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.421 3.420 9.454 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.611 4.976 9.153 1.00 8.99 H new ATOM 748 N GLY A 47 3.060 3.995 11.023 1.00 9.35 N ATOM 749 CA GLY A 47 2.109 4.685 11.906 1.00 11.68 C ATOM 750 C GLY A 47 1.397 5.912 11.243 1.00 11.14 C ATOM 751 O GLY A 47 0.584 6.589 11.834 1.00 13.93 O ATOM 0 H GLY A 47 2.652 3.214 10.509 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.352 3.973 12.234 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.637 5.023 12.798 1.00 11.68 H new ATOM 755 N LYS A 48 1.787 6.207 9.965 1.00 10.47 N ATOM 756 CA LYS A 48 1.439 7.466 9.299 1.00 8.82 C ATOM 757 C LYS A 48 0.819 7.207 7.931 1.00 7.68 C ATOM 758 O LYS A 48 0.826 6.123 7.350 1.00 6.47 O ATOM 759 CB LYS A 48 2.523 8.502 9.093 1.00 9.74 C ATOM 760 CG LYS A 48 3.684 8.083 8.072 1.00 14.14 C ATOM 761 CD LYS A 48 4.565 9.274 7.733 1.00 16.32 C ATOM 762 CE LYS A 48 5.784 8.907 6.973 1.00 20.04 C ATOM 763 NZ LYS A 48 6.764 10.012 6.829 1.00 23.92 N ATOM 0 H LYS A 48 2.344 5.576 9.389 1.00 10.47 H new ATOM 0 HA LYS A 48 0.752 7.898 10.027 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.061 9.422 8.734 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.975 8.728 10.059 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.290 7.290 8.510 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.244 7.680 7.160 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.986 9.991 7.152 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.858 9.774 8.656 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.270 8.067 7.470 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.491 8.564 5.981 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.587 9.678 6.287 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.319 10.807 6.328 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.074 10.326 7.771 1.00 23.92 H new ATOM 777 N GLN A 49 0.151 8.304 7.353 1.00 8.89 N ATOM 778 CA GLN A 49 -0.385 8.362 5.992 1.00 7.18 C ATOM 779 C GLN A 49 0.658 8.728 4.991 1.00 8.23 C ATOM 780 O GLN A 49 1.682 9.344 5.284 1.00 9.70 O ATOM 781 CB GLN A 49 -1.561 9.302 5.908 1.00 11.67 C ATOM 782 CG GLN A 49 -2.704 9.138 7.015 1.00 15.82 C ATOM 783 CD GLN A 49 -3.910 10.056 6.787 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.075 10.927 5.915 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.928 9.748 7.614 1.00 20.67 N ATOM 0 H GLN A 49 -0.009 9.168 7.871 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.731 7.358 5.746 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.183 10.323 5.961 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.020 9.183 4.927 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.043 8.102 7.026 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.280 9.345 7.998 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.803 9.035 8.333 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.823 10.228 7.521 1.00 20.67 H new ATOM 794 N LEU A 50 0.409 8.308 3.715 1.00 6.51 N ATOM 795 CA LEU A 50 1.465 8.317 2.685 1.00 7.41 C ATOM 796 C LEU A 50 0.946 9.093 1.522 1.00 8.27 C ATOM 797 O LEU A 50 -0.268 9.311 1.398 1.00 8.34 O ATOM 798 CB LEU A 50 1.930 6.896 2.170 1.00 7.13 C ATOM 799 CG LEU A 50 2.392 5.895 3.312 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.793 4.596 2.607 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.530 6.379 4.217 1.00 9.11 C ATOM 0 H LEU A 50 -0.497 7.968 3.391 1.00 6.51 H new ATOM 0 HA LEU A 50 2.346 8.757 3.151 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.110 6.440 1.615 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.753 7.030 1.469 1.00 7.13 H new ATOM 0 HG LEU A 50 1.556 5.780 4.002 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.121 3.867 3.347 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.937 4.199 2.061 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.606 4.797 1.910 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.758 5.612 4.957 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.416 6.576 3.614 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.227 7.294 4.725 1.00 9.11 H new ATOM 813 N GLU A 51 1.851 9.538 0.639 1.00 9.43 N ATOM 814 CA GLU A 51 1.552 10.269 -0.543 1.00 11.90 C ATOM 815 C GLU A 51 1.853 9.434 -1.787 1.00 11.49 C ATOM 816 O GLU A 51 2.767 8.612 -1.893 1.00 9.88 O ATOM 817 CB GLU A 51 2.466 11.507 -0.619 1.00 16.56 C ATOM 818 CG GLU A 51 2.247 12.556 0.521 1.00 26.06 C ATOM 819 CD GLU A 51 0.863 13.105 0.550 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.387 13.525 -0.548 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.153 13.249 1.541 1.00 33.44 O ATOM 0 H GLU A 51 2.851 9.377 0.760 1.00 9.43 H new ATOM 0 HA GLU A 51 0.497 10.540 -0.509 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.504 11.176 -0.595 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.310 11.998 -1.580 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.468 12.091 1.482 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.954 13.376 0.394 1.00 26.06 H new ATOM 828 N ASP A 52 0.935 9.557 -2.781 1.00 12.71 N ATOM 829 CA ASP A 52 0.711 8.581 -3.924 1.00 16.56 C ATOM 830 C ASP A 52 1.791 8.597 -5.062 1.00 15.83 C ATOM 831 O ASP A 52 2.116 7.550 -5.626 1.00 17.21 O ATOM 832 CB ASP A 52 -0.640 8.900 -4.552 1.00 21.05 C ATOM 833 CG ASP A 52 -1.858 8.846 -3.611 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.996 7.817 -2.897 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.668 9.804 -3.593 1.00 25.82 O ATOM 0 H ASP A 52 0.302 10.356 -2.827 1.00 12.71 H new ATOM 0 HA ASP A 52 0.770 7.587 -3.480 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.588 9.898 -4.988 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.810 8.202 -5.372 1.00 21.05 H new ATOM 840 N GLY A 53 2.376 9.734 -5.330 1.00 15.00 N ATOM 841 CA GLY A 53 3.496 10.031 -6.200 1.00 11.77 C ATOM 842 C GLY A 53 4.798 9.713 -5.507 1.00 11.10 C ATOM 843 O GLY A 53 5.873 9.883 -6.100 1.00 11.25 O ATOM 0 H GLY A 53 2.037 10.588 -4.887 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.415 9.451 -7.119 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.475 11.083 -6.484 1.00 11.77 H new ATOM 847 N ARG A 54 4.806 9.192 -4.270 1.00 8.53 N ATOM 848 CA ARG A 54 6.049 8.759 -3.613 1.00 9.05 C ATOM 849 C ARG A 54 6.231 7.240 -3.917 1.00 8.96 C ATOM 850 O ARG A 54 5.299 6.516 -4.220 1.00 11.60 O ATOM 851 CB ARG A 54 6.044 9.049 -2.118 1.00 7.97 C ATOM 852 CG ARG A 54 5.862 10.513 -1.804 1.00 9.62 C ATOM 853 CD ARG A 54 7.026 11.478 -2.171 1.00 12.20 C ATOM 854 NE ARG A 54 6.473 12.892 -2.124 1.00 18.23 N ATOM 855 CZ ARG A 54 6.345 13.595 -1.005 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.645 13.166 0.186 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.952 14.845 -1.087 1.00 23.38 N ATOM 0 H ARG A 54 3.967 9.061 -3.705 1.00 8.53 H new ATOM 0 HA ARG A 54 6.894 9.324 -4.006 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.244 8.479 -1.645 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.982 8.703 -1.683 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.965 10.858 -2.318 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.673 10.606 -0.735 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.854 11.366 -1.471 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.415 11.250 -3.163 1.00 12.20 H new ATOM 0 HE ARG A 54 6.184 13.326 -3.001 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.010 12.222 0.311 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.515 13.774 0.995 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.752 15.258 -1.998 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.847 15.403 -0.240 1.00 23.38 H new ATOM 871 N THR A 55 7.454 6.737 -3.689 1.00 9.05 N ATOM 872 CA THR A 55 7.853 5.357 -3.807 1.00 9.03 C ATOM 873 C THR A 55 7.818 4.554 -2.506 1.00 8.15 C ATOM 874 O THR A 55 7.553 5.059 -1.430 1.00 5.91 O ATOM 875 CB THR A 55 9.169 5.185 -4.563 1.00 11.15 C ATOM 876 OG1 THR A 55 10.263 5.812 -3.913 1.00 11.95 O ATOM 877 CG2 THR A 55 8.888 5.815 -5.950 1.00 11.71 C ATOM 0 H THR A 55 8.228 7.335 -3.400 1.00 9.05 H new ATOM 0 HA THR A 55 7.068 4.911 -4.418 1.00 9.03 H new ATOM 0 HB THR A 55 9.465 4.138 -4.626 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.142 6.784 -3.933 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.780 5.740 -6.571 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.066 5.285 -6.431 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.620 6.864 -5.825 1.00 11.71 H new ATOM 885 N LEU A 56 8.171 3.250 -2.589 1.00 6.91 N ATOM 886 CA LEU A 56 8.522 2.461 -1.435 1.00 8.29 C ATOM 887 C LEU A 56 9.825 2.896 -0.886 1.00 8.05 C ATOM 888 O LEU A 56 9.909 3.148 0.294 1.00 10.17 O ATOM 889 CB LEU A 56 8.606 0.966 -1.885 1.00 6.60 C ATOM 890 CG LEU A 56 7.271 0.417 -2.344 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.388 -1.048 -2.700 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.045 0.706 -1.408 1.00 8.64 C ATOM 0 H LEU A 56 8.214 2.736 -3.469 1.00 6.91 H new ATOM 0 HA LEU A 56 7.771 2.586 -0.655 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.329 0.875 -2.695 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.977 0.362 -1.057 1.00 6.60 H new ATOM 0 HG LEU A 56 7.031 0.987 -3.241 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.418 -1.422 -3.027 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.114 -1.170 -3.504 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.717 -1.610 -1.826 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.146 0.265 -1.839 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.227 0.271 -0.425 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.909 1.783 -1.309 1.00 8.64 H new ATOM 904 N SER A 57 10.870 3.132 -1.762 1.00 8.92 N ATOM 905 CA SER A 57 12.205 3.626 -1.276 1.00 9.00 C ATOM 906 C SER A 57 12.207 4.950 -0.528 1.00 9.44 C ATOM 907 O SER A 57 13.038 5.095 0.374 1.00 10.91 O ATOM 908 CB SER A 57 13.295 3.693 -2.439 1.00 10.32 C ATOM 909 OG SER A 57 12.768 4.626 -3.405 1.00 13.59 O ATOM 0 H SER A 57 10.812 2.992 -2.771 1.00 8.92 H new ATOM 0 HA SER A 57 12.470 2.863 -0.544 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.259 4.027 -2.055 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.453 2.712 -2.886 1.00 10.32 H new ATOM 0 HG SER A 57 11.839 4.841 -3.179 1.00 13.59 H new ATOM 915 N ASP A 58 11.316 5.976 -0.905 1.00 9.11 N ATOM 916 CA ASP A 58 11.207 7.206 -0.120 1.00 7.91 C ATOM 917 C ASP A 58 10.845 6.961 1.339 1.00 9.12 C ATOM 918 O ASP A 58 11.330 7.676 2.219 1.00 8.61 O ATOM 919 CB ASP A 58 10.060 8.113 -0.738 1.00 8.41 C ATOM 920 CG ASP A 58 10.531 8.436 -2.170 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.692 8.868 -2.398 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.725 8.216 -3.112 1.00 11.70 O ATOM 0 H ASP A 58 10.706 5.936 -1.722 1.00 9.11 H new ATOM 0 HA ASP A 58 12.187 7.682 -0.156 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.104 7.589 -0.746 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.920 9.023 -0.155 1.00 8.41 H new ATOM 927 N TYR A 59 10.011 5.977 1.631 1.00 7.97 N ATOM 928 CA TYR A 59 9.565 5.772 3.008 1.00 8.45 C ATOM 929 C TYR A 59 10.406 4.665 3.707 1.00 10.98 C ATOM 930 O TYR A 59 10.090 4.285 4.862 1.00 12.95 O ATOM 931 CB TYR A 59 8.133 5.263 3.016 1.00 7.94 C ATOM 932 CG TYR A 59 7.228 6.413 2.550 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.107 7.501 3.480 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.373 6.350 1.468 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.275 8.537 3.201 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.588 7.456 1.182 1.00 6.52 C ATOM 937 CZ TYR A 59 5.546 8.597 1.993 1.00 6.76 C ATOM 938 OH TYR A 59 4.697 9.709 1.683 1.00 7.63 O ATOM 0 H TYR A 59 9.633 5.317 0.952 1.00 7.97 H new ATOM 0 HA TYR A 59 9.667 6.728 3.522 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.029 4.402 2.355 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.849 4.934 4.016 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.676 7.495 4.398 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.317 5.460 0.859 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.168 9.335 3.921 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.979 7.437 0.290 1.00 6.52 H new ATOM 0 HH TYR A 59 5.247 10.501 1.506 1.00 7.63 H new ATOM 948 N ASN A 60 11.476 4.085 3.050 1.00 12.38 N ATOM 949 CA ASN A 60 12.329 3.039 3.554 1.00 13.94 C ATOM 950 C ASN A 60 11.625 1.696 3.731 1.00 14.16 C ATOM 951 O ASN A 60 11.799 0.931 4.697 1.00 14.26 O ATOM 952 CB ASN A 60 13.077 3.462 4.858 1.00 19.23 C ATOM 953 CG ASN A 60 13.824 4.869 4.768 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.402 5.803 5.529 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.877 4.941 3.949 1.00 24.09 N ATOM 0 H ASN A 60 11.745 4.379 2.111 1.00 12.38 H new ATOM 0 HA ASN A 60 13.075 2.887 2.774 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.359 3.498 5.678 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.808 2.693 5.108 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.423 5.801 3.894 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.135 4.136 3.378 1.00 24.09 H new ATOM 962 N ILE A 61 10.751 1.355 2.757 1.00 11.08 N ATOM 963 CA ILE A 61 9.971 0.113 2.849 1.00 11.78 C ATOM 964 C ILE A 61 10.765 -1.043 2.271 1.00 13.74 C ATOM 965 O ILE A 61 10.874 -1.196 1.051 1.00 14.60 O ATOM 966 CB ILE A 61 8.637 0.275 2.194 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.683 1.274 2.950 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.877 -1.074 1.874 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.589 1.899 2.063 1.00 11.42 C ATOM 0 H ILE A 61 10.575 1.911 1.920 1.00 11.08 H new ATOM 0 HA ILE A 61 9.779 -0.115 3.897 1.00 11.78 H new ATOM 0 HB ILE A 61 8.898 0.715 1.231 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.207 0.748 3.777 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.283 2.074 3.384 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.921 -0.850 1.401 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.482 -1.681 1.201 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.704 -1.622 2.800 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.977 2.574 2.661 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.054 2.456 1.250 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.961 1.110 1.649 1.00 11.42 H new ATOM 981 N GLN A 62 11.470 -1.734 3.156 1.00 13.97 N ATOM 982 CA GLN A 62 12.406 -2.740 2.686 1.00 15.52 C ATOM 983 C GLN A 62 11.854 -4.168 2.614 1.00 13.94 C ATOM 984 O GLN A 62 10.726 -4.385 3.118 1.00 12.15 O ATOM 985 CB GLN A 62 13.738 -2.686 3.554 1.00 19.53 C ATOM 986 CG GLN A 62 14.479 -1.329 3.463 1.00 26.38 C ATOM 987 CD GLN A 62 15.924 -1.462 3.931 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.905 -1.193 3.220 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.096 -1.858 5.194 1.00 32.71 N ATOM 0 H GLN A 62 11.415 -1.622 4.168 1.00 13.97 H new ATOM 0 HA GLN A 62 12.617 -2.481 1.648 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.491 -2.887 4.596 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.409 -3.480 3.226 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.458 -0.968 2.435 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.963 -0.587 4.072 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.286 -2.078 5.774 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.037 -1.941 5.579 1.00 32.71 H new ATOM 998 N LYS A 63 12.650 -5.155 2.183 1.00 11.73 N ATOM 999 CA LYS A 63 12.137 -6.504 1.977 1.00 11.97 C ATOM 1000 C LYS A 63 11.536 -7.181 3.224 1.00 10.41 C ATOM 1001 O LYS A 63 12.043 -7.070 4.290 1.00 9.59 O ATOM 1002 CB LYS A 63 13.075 -7.456 1.169 1.00 13.73 C ATOM 1003 CG LYS A 63 14.295 -7.999 1.927 1.00 16.98 C ATOM 1004 CD LYS A 63 15.028 -9.169 1.233 1.00 20.19 C ATOM 1005 CE LYS A 63 15.148 -9.030 -0.242 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.092 -9.989 -0.710 1.00 25.97 N ATOM 0 H LYS A 63 13.642 -5.041 1.973 1.00 11.73 H new ATOM 0 HA LYS A 63 11.286 -6.317 1.322 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.485 -8.302 0.816 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.428 -6.923 0.286 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.003 -7.184 2.076 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.973 -8.327 2.915 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.027 -9.260 1.660 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.500 -10.096 1.457 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.180 -9.188 -0.718 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.471 -8.022 -0.503 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.189 -9.906 -1.742 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.014 -9.816 -0.261 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.763 -10.946 -0.469 1.00 25.97 H new ATOM 1020 N GLU A 64 10.321 -7.847 3.100 1.00 10.04 N ATOM 1021 CA GLU A 64 9.600 -8.591 4.104 1.00 10.94 C ATOM 1022 C GLU A 64 8.973 -7.749 5.266 1.00 9.74 C ATOM 1023 O GLU A 64 8.266 -8.314 6.117 1.00 9.42 O ATOM 1024 CB GLU A 64 10.433 -9.874 4.587 1.00 18.31 C ATOM 1025 CG GLU A 64 11.007 -10.648 3.416 1.00 24.16 C ATOM 1026 CD GLU A 64 11.439 -11.975 3.898 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.625 -12.228 4.393 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.606 -12.862 3.741 1.00 32.61 O ATOM 0 H GLU A 64 9.822 -7.849 2.211 1.00 10.04 H new ATOM 0 HA GLU A 64 8.705 -8.958 3.602 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.243 -9.555 5.244 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.786 -10.528 5.172 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.259 -10.755 2.630 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.850 -10.110 2.983 1.00 24.16 H new ATOM 1035 N SER A 65 8.945 -6.372 5.161 1.00 6.85 N ATOM 1036 CA SER A 65 8.137 -5.325 5.861 1.00 6.90 C ATOM 1037 C SER A 65 6.662 -5.697 5.732 1.00 4.72 C ATOM 1038 O SER A 65 6.205 -6.421 4.844 1.00 3.91 O ATOM 1039 CB SER A 65 8.276 -3.882 5.364 1.00 7.28 C ATOM 1040 OG SER A 65 9.616 -3.357 5.476 1.00 10.56 O ATOM 0 H SER A 65 9.574 -5.923 4.495 1.00 6.85 H new ATOM 0 HA SER A 65 8.527 -5.323 6.879 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.962 -3.834 4.321 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.597 -3.245 5.931 1.00 7.28 H new ATOM 0 HG SER A 65 10.144 -3.641 4.701 1.00 10.56 H new ATOM 1046 N THR A 66 5.870 -5.167 6.607 1.00 4.48 N ATOM 1047 CA THR A 66 4.409 -5.235 6.490 1.00 3.80 C ATOM 1048 C THR A 66 3.936 -3.806 6.389 1.00 4.60 C ATOM 1049 O THR A 66 4.379 -2.892 7.089 1.00 5.33 O ATOM 1050 CB THR A 66 3.804 -5.881 7.702 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.304 -7.213 7.883 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.255 -6.046 7.697 1.00 3.40 C ATOM 0 H THR A 66 6.197 -4.668 7.434 1.00 4.48 H new ATOM 0 HA THR A 66 4.115 -5.829 5.625 1.00 3.80 H new ATOM 0 HB THR A 66 4.084 -5.184 8.492 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.895 -7.610 8.680 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.937 -6.524 8.623 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.785 -5.066 7.615 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.958 -6.663 6.849 1.00 3.40 H new ATOM 1060 N LEU A 67 2.946 -3.568 5.485 1.00 4.17 N ATOM 1061 CA LEU A 67 2.304 -2.250 5.326 1.00 3.85 C ATOM 1062 C LEU A 67 0.905 -2.442 5.924 1.00 3.80 C ATOM 1063 O LEU A 67 0.481 -3.602 6.007 1.00 5.54 O ATOM 1064 CB LEU A 67 2.001 -2.017 3.853 1.00 7.18 C ATOM 1065 CG LEU A 67 3.293 -1.651 3.000 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.497 -2.479 3.139 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.986 -1.485 1.553 1.00 11.66 C ATOM 0 H LEU A 67 2.580 -4.282 4.856 1.00 4.17 H new ATOM 0 HA LEU A 67 2.921 -1.460 5.755 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.540 -2.913 3.437 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.272 -1.212 3.761 1.00 7.18 H new ATOM 0 HG LEU A 67 3.567 -0.707 3.472 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.282 -2.092 2.489 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.838 -2.454 4.174 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.267 -3.506 2.857 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.900 -1.236 1.013 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.574 -2.414 1.160 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.259 -0.683 1.425 1.00 11.66 H new ATOM 1079 N HIS A 68 0.138 -1.371 6.368 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.214 -1.568 6.823 1.00 4.17 C ATOM 1081 C HIS A 68 -2.238 -0.894 5.984 1.00 5.32 C ATOM 1082 O HIS A 68 -2.142 0.231 5.539 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.384 -1.036 8.275 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.936 -2.032 9.371 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.398 -2.055 9.719 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.560 -2.932 10.199 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.505 -2.914 10.786 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.636 -3.484 11.051 1.00 16.30 N ATOM 0 H HIS A 68 0.464 -0.405 6.403 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.376 -2.644 6.762 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.812 -0.114 8.382 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.432 -0.782 8.437 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.614 -3.169 10.183 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.418 -3.094 11.335 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.809 -4.201 11.755 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.323 -1.593 5.740 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.308 -1.119 4.735 1.00 3.97 C ATOM 1098 C LEU A 69 -5.620 -0.811 5.494 1.00 5.07 C ATOM 1099 O LEU A 69 -6.200 -1.689 6.140 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.518 -2.232 3.685 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.548 -2.020 2.650 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.421 -0.700 1.858 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.664 -3.100 1.650 1.00 9.96 C ATOM 0 H LEU A 69 -3.562 -2.472 6.199 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.966 -0.224 4.216 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.566 -2.399 3.180 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.763 -3.151 4.217 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.442 -1.994 3.273 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.223 -0.638 1.123 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.492 0.144 2.544 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.458 -0.673 1.348 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.447 -2.850 0.934 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.715 -3.214 1.125 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.915 -4.035 2.151 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.121 0.462 5.386 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.321 1.024 5.961 1.00 6.26 C ATOM 1117 C VAL A 70 -8.091 1.682 4.873 1.00 9.22 C ATOM 1118 O VAL A 70 -7.561 2.085 3.857 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.175 1.974 7.166 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.410 1.345 8.324 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.544 3.317 6.703 1.00 8.54 C ATOM 0 H VAL A 70 -5.623 1.161 4.835 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.839 0.173 6.403 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.172 2.176 7.558 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.338 2.060 9.144 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.935 0.453 8.665 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.408 1.072 7.993 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.443 3.985 7.558 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.561 3.128 6.272 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.185 3.781 5.954 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.481 1.628 5.051 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.365 2.182 4.067 1.00 16.06 C ATOM 1133 C LEU A 71 -10.141 3.670 3.857 1.00 18.09 C ATOM 1134 O LEU A 71 -9.778 4.436 4.745 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.768 1.848 4.614 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.051 2.269 3.789 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.215 1.511 2.387 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.226 1.890 4.692 1.00 19.57 C ATOM 0 H LEU A 71 -9.944 1.209 5.858 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.204 1.767 3.072 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.813 0.768 4.758 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.850 2.305 5.600 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.987 3.327 3.535 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.119 1.860 1.888 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.350 1.720 1.757 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.287 0.437 2.560 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.163 2.148 4.198 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.203 0.818 4.889 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.151 2.434 5.634 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.474 4.090 2.603 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.494 5.459 2.133 1.00 25.83 C ATOM 1152 C ARG A 72 -11.816 5.912 1.522 1.00 27.74 C ATOM 1153 O ARG A 72 -12.457 5.225 0.727 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.425 5.696 1.060 1.00 28.49 C ATOM 1155 CG ARG A 72 -8.805 7.087 1.113 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.267 7.995 -0.051 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.532 9.315 0.034 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.524 9.699 -0.755 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.971 8.916 -1.639 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.093 10.958 -0.672 1.00 35.02 N ATOM 0 H ARG A 72 -10.746 3.430 1.875 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.312 6.036 3.039 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.637 4.952 1.174 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.869 5.543 0.076 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.064 7.559 2.061 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -7.719 6.997 1.088 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.066 7.513 -1.008 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.343 8.159 0.003 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.832 9.969 0.757 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.306 7.959 -1.753 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.204 9.260 -2.216 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -7.531 11.605 -0.016 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.325 11.274 -1.264 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.199 7.127 1.824 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.332 7.819 1.243 1.00 30.76 C ATOM 1176 C LEU A 73 -12.716 9.097 0.645 1.00 32.18 C ATOM 1177 O LEU A 73 -11.893 9.709 1.345 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.439 8.084 2.281 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.083 6.896 2.974 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.898 7.279 4.217 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.985 6.198 1.906 1.00 29.11 C ATOM 0 H LEU A 73 -11.707 7.692 2.516 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.847 7.236 0.480 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.022 8.731 3.052 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.230 8.647 1.786 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.305 6.231 3.349 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.329 6.381 4.660 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.247 7.766 4.943 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.698 7.962 3.931 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.475 5.333 2.353 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.740 6.900 1.553 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.370 5.874 1.066 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.034 9.527 -0.627 1.00 33.82 N ATOM 1194 CA ARG A 74 -12.595 10.767 -1.268 1.00 35.33 C ATOM 1195 C ARG A 74 -13.257 12.027 -0.671 1.00 36.22 C ATOM 1196 O ARG A 74 -12.712 13.128 -0.673 1.00 36.70 O ATOM 1197 CB ARG A 74 -12.848 10.708 -2.769 1.00 36.91 C ATOM 1198 CG ARG A 74 -11.929 9.853 -3.573 1.00 38.62 C ATOM 1199 CD ARG A 74 -10.498 10.397 -3.684 1.00 39.75 C ATOM 1200 NE ARG A 74 -9.764 9.675 -4.766 1.00 41.13 N ATOM 1201 CZ ARG A 74 -8.620 10.117 -5.323 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -7.986 11.205 -4.893 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -8.068 9.446 -6.310 1.00 41.93 N ATOM 0 H ARG A 74 -13.633 8.973 -1.239 1.00 33.82 H new ATOM 0 HA ARG A 74 -11.525 10.850 -1.076 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -13.867 10.355 -2.928 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -12.798 11.723 -3.162 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -11.894 8.859 -3.128 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -12.341 9.739 -4.576 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -10.521 11.465 -3.898 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -9.978 10.274 -2.734 1.00 39.75 H new ATOM 0 HE ARG A 74 -10.152 8.794 -5.103 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -8.364 11.740 -4.112 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -7.122 11.504 -5.345 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -8.506 8.591 -6.653 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -7.202 9.780 -6.732 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.461 11.914 -0.087 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.134 13.018 0.655 1.00 36.07 C ATOM 1219 C GLY A 75 -14.801 13.071 2.165 1.00 36.16 C ATOM 1220 O GLY A 75 -15.295 13.938 2.866 1.00 36.26 O ATOM 0 H GLY A 75 -15.007 11.053 -0.111 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.854 13.968 0.200 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.213 12.914 0.537 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.957 12.143 2.706 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.450 12.177 4.079 1.00 36.19 C ATOM 1226 C GLY A 76 -11.997 11.814 4.025 1.00 36.20 C ATOM 1227 O GLY A 76 -11.566 10.838 4.686 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.225 12.484 3.259 1.00 0.00 O ATOM 0 H GLY A 76 -13.614 11.342 2.175 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.583 13.168 4.514 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.998 11.476 4.709 1.00 36.19 H new TER 1232 GLY A 76