USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 440 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 23 TYR OH : rot 180:sc= -0.368 USER MOD Set 1.2: A 44 LYS NZ :NH3+ 148:sc= 0.036 (180deg=0) USER MOD Single : A 1 MET CE :methyl 138:sc= -0.104 (180deg=-0.578) USER MOD Single : A 1 MET N :NH3+ -177:sc= -0.318 (180deg=-0.349) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 58:sc= 0.542 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -75:sc= 0.696 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -108:sc= -0.765 (180deg=-4.58!) USER MOD Single : A 34 GLN : amide:sc= 0.256 X(o=0.26,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -174:sc= 1.24 (180deg=1.15) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.218 USER MOD Single : A 43 ASN : amide:sc= -0.574 K(o=-0.57,f=-1.9) USER MOD Single : A 46 GLN : amide:sc= -0.948 K(o=-0.95,f=-5.6!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.45 USER MOD Single : A 51 LYS NZ :NH3+ 161:sc= 1.03 (180deg=0.758) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.467 8.325 -3.665 1.00 64.21 N ATOM 2 CA MET A 1 -14.270 8.949 -4.304 1.00 73.41 C ATOM 3 C MET A 1 -13.022 8.055 -4.187 1.00 63.01 C ATOM 4 O MET A 1 -11.898 8.508 -4.424 1.00 64.43 O ATOM 5 CB MET A 1 -13.992 10.322 -3.670 1.00 40.14 C ATOM 6 CG MET A 1 -15.133 11.319 -3.832 1.00 60.01 C ATOM 7 SD MET A 1 -14.776 12.912 -3.070 1.00 54.24 S ATOM 8 CE MET A 1 -13.357 13.446 -4.027 1.00 1.41 C ATOM 0 H1 MET A 1 -16.296 8.936 -3.810 1.00 64.21 H new ATOM 0 H2 MET A 1 -15.643 7.394 -4.093 1.00 64.21 H new ATOM 0 H3 MET A 1 -15.296 8.210 -2.646 1.00 64.21 H new ATOM 0 HA MET A 1 -14.490 9.071 -5.365 1.00 73.41 H new ATOM 0 HB2 MET A 1 -13.789 10.186 -2.608 1.00 40.14 H new ATOM 0 HB3 MET A 1 -13.090 10.741 -4.116 1.00 40.14 H new ATOM 0 HG2 MET A 1 -15.335 11.465 -4.893 1.00 60.01 H new ATOM 0 HG3 MET A 1 -16.039 10.904 -3.390 1.00 60.01 H new ATOM 0 HE1 MET A 1 -13.454 14.506 -4.260 1.00 1.41 H new ATOM 0 HE2 MET A 1 -12.447 13.283 -3.450 1.00 1.41 H new ATOM 0 HE3 MET A 1 -13.307 12.874 -4.953 1.00 1.41 H new ATOM 20 N ALA A 2 -13.225 6.783 -3.835 1.00 54.52 N ATOM 21 CA ALA A 2 -12.119 5.829 -3.690 1.00 71.31 C ATOM 22 C ALA A 2 -11.265 5.750 -4.966 1.00 54.44 C ATOM 23 O ALA A 2 -11.696 5.207 -5.983 1.00 30.30 O ATOM 24 CB ALA A 2 -12.657 4.449 -3.320 1.00 31.44 C ATOM 0 H ALA A 2 -14.146 6.388 -3.645 1.00 54.52 H new ATOM 0 HA ALA A 2 -11.475 6.186 -2.887 1.00 71.31 H new ATOM 0 HB1 ALA A 2 -11.827 3.751 -3.215 1.00 31.44 H new ATOM 0 HB2 ALA A 2 -13.200 4.511 -2.377 1.00 31.44 H new ATOM 0 HB3 ALA A 2 -13.329 4.099 -4.103 1.00 31.44 H new ATOM 30 N SER A 3 -10.063 6.321 -4.909 1.00 41.34 N ATOM 31 CA SER A 3 -9.146 6.337 -6.059 1.00 40.03 C ATOM 32 C SER A 3 -8.292 5.057 -6.110 1.00 21.41 C ATOM 33 O SER A 3 -7.406 4.866 -5.273 1.00 44.42 O ATOM 34 CB SER A 3 -8.230 7.568 -5.989 1.00 61.52 C ATOM 35 OG SER A 3 -8.984 8.775 -5.933 1.00 0.33 O ATOM 0 H SER A 3 -9.696 6.782 -4.077 1.00 41.34 H new ATOM 0 HA SER A 3 -9.749 6.384 -6.966 1.00 40.03 H new ATOM 0 HB2 SER A 3 -7.589 7.497 -5.110 1.00 61.52 H new ATOM 0 HB3 SER A 3 -7.576 7.586 -6.860 1.00 61.52 H new ATOM 0 HG SER A 3 -8.374 9.540 -5.887 1.00 0.33 H new ATOM 41 N PRO A 4 -8.541 4.163 -7.095 1.00 22.11 N ATOM 42 CA PRO A 4 -7.816 2.881 -7.206 1.00 1.43 C ATOM 43 C PRO A 4 -6.291 3.073 -7.299 1.00 3.14 C ATOM 44 O PRO A 4 -5.778 3.644 -8.265 1.00 33.45 O ATOM 45 CB PRO A 4 -8.380 2.253 -8.497 1.00 1.51 C ATOM 46 CG PRO A 4 -9.025 3.383 -9.233 1.00 45.14 C ATOM 47 CD PRO A 4 -9.529 4.326 -8.176 1.00 74.11 C ATOM 0 HA PRO A 4 -7.959 2.254 -6.326 1.00 1.43 H new ATOM 0 HB2 PRO A 4 -7.588 1.797 -9.091 1.00 1.51 H new ATOM 0 HB3 PRO A 4 -9.101 1.468 -8.270 1.00 1.51 H new ATOM 0 HG2 PRO A 4 -8.312 3.879 -9.891 1.00 45.14 H new ATOM 0 HG3 PRO A 4 -9.842 3.026 -9.860 1.00 45.14 H new ATOM 0 HD2 PRO A 4 -9.568 5.354 -8.536 1.00 74.11 H new ATOM 0 HD3 PRO A 4 -10.535 4.065 -7.847 1.00 74.11 H new ATOM 55 N THR A 5 -5.574 2.575 -6.294 1.00 4.31 N ATOM 56 CA THR A 5 -4.128 2.804 -6.174 1.00 2.32 C ATOM 57 C THR A 5 -3.338 1.484 -6.142 1.00 12.40 C ATOM 58 O THR A 5 -3.710 0.541 -5.445 1.00 43.25 O ATOM 59 CB THR A 5 -3.804 3.619 -4.892 1.00 2.10 C ATOM 60 OG1 THR A 5 -4.465 4.897 -4.933 1.00 61.45 O ATOM 61 CG2 THR A 5 -2.302 3.836 -4.729 1.00 70.21 C ATOM 0 H THR A 5 -5.970 2.007 -5.545 1.00 4.31 H new ATOM 0 HA THR A 5 -3.825 3.368 -7.056 1.00 2.32 H new ATOM 0 HB THR A 5 -4.165 3.043 -4.040 1.00 2.10 H new ATOM 0 HG1 THR A 5 -5.432 4.763 -5.017 1.00 61.45 H new ATOM 0 HG21 THR A 5 -2.114 4.410 -3.822 1.00 70.21 H new ATOM 0 HG22 THR A 5 -1.800 2.871 -4.659 1.00 70.21 H new ATOM 0 HG23 THR A 5 -1.918 4.383 -5.590 1.00 70.21 H new ATOM 69 N VAL A 6 -2.251 1.422 -6.908 1.00 54.41 N ATOM 70 CA VAL A 6 -1.357 0.257 -6.904 1.00 14.44 C ATOM 71 C VAL A 6 -0.033 0.579 -6.189 1.00 71.22 C ATOM 72 O VAL A 6 0.595 1.610 -6.437 1.00 12.24 O ATOM 73 CB VAL A 6 -1.065 -0.245 -8.343 1.00 74.40 C ATOM 74 CG1 VAL A 6 -0.372 0.829 -9.181 1.00 73.22 C ATOM 75 CG2 VAL A 6 -0.239 -1.532 -8.312 1.00 11.02 C ATOM 0 H VAL A 6 -1.964 2.166 -7.543 1.00 54.41 H new ATOM 0 HA VAL A 6 -1.871 -0.536 -6.360 1.00 14.44 H new ATOM 0 HB VAL A 6 -2.022 -0.465 -8.817 1.00 74.40 H new ATOM 0 HG11 VAL A 6 -0.183 0.443 -10.183 1.00 73.22 H new ATOM 0 HG12 VAL A 6 -1.012 1.709 -9.246 1.00 73.22 H new ATOM 0 HG13 VAL A 6 0.574 1.102 -8.713 1.00 73.22 H new ATOM 0 HG21 VAL A 6 -0.046 -1.865 -9.332 1.00 11.02 H new ATOM 0 HG22 VAL A 6 0.708 -1.344 -7.807 1.00 11.02 H new ATOM 0 HG23 VAL A 6 -0.789 -2.305 -7.775 1.00 11.02 H new ATOM 85 N ILE A 7 0.375 -0.304 -5.285 1.00 52.53 N ATOM 86 CA ILE A 7 1.610 -0.117 -4.518 1.00 1.31 C ATOM 87 C ILE A 7 2.712 -1.082 -4.983 1.00 73.23 C ATOM 88 O ILE A 7 2.623 -2.292 -4.767 1.00 61.12 O ATOM 89 CB ILE A 7 1.351 -0.324 -3.002 1.00 22.14 C ATOM 90 CG1 ILE A 7 0.306 0.687 -2.497 1.00 15.44 C ATOM 91 CG2 ILE A 7 2.652 -0.206 -2.205 1.00 5.23 C ATOM 92 CD1 ILE A 7 -0.042 0.535 -1.029 1.00 1.11 C ATOM 0 H ILE A 7 -0.131 -1.161 -5.062 1.00 52.53 H new ATOM 0 HA ILE A 7 1.946 0.905 -4.692 1.00 1.31 H new ATOM 0 HB ILE A 7 0.959 -1.330 -2.854 1.00 22.14 H new ATOM 0 HG12 ILE A 7 0.680 1.696 -2.668 1.00 15.44 H new ATOM 0 HG13 ILE A 7 -0.603 0.580 -3.088 1.00 15.44 H new ATOM 0 HG21 ILE A 7 2.444 -0.355 -1.145 1.00 5.23 H new ATOM 0 HG22 ILE A 7 3.358 -0.963 -2.546 1.00 5.23 H new ATOM 0 HG23 ILE A 7 3.082 0.784 -2.355 1.00 5.23 H new ATOM 0 HD11 ILE A 7 -0.784 1.284 -0.752 1.00 1.11 H new ATOM 0 HD12 ILE A 7 -0.448 -0.461 -0.853 1.00 1.11 H new ATOM 0 HD13 ILE A 7 0.856 0.673 -0.426 1.00 1.11 H new ATOM 104 N THR A 8 3.747 -0.543 -5.625 1.00 30.34 N ATOM 105 CA THR A 8 4.885 -1.357 -6.068 1.00 2.04 C ATOM 106 C THR A 8 5.910 -1.511 -4.938 1.00 2.02 C ATOM 107 O THR A 8 6.495 -0.529 -4.481 1.00 41.53 O ATOM 108 CB THR A 8 5.601 -0.743 -7.298 1.00 5.21 C ATOM 109 OG1 THR A 8 4.667 -0.510 -8.367 1.00 73.42 O ATOM 110 CG2 THR A 8 6.720 -1.656 -7.795 1.00 35.25 C ATOM 0 H THR A 8 3.824 0.449 -5.851 1.00 30.34 H new ATOM 0 HA THR A 8 4.479 -2.329 -6.348 1.00 2.04 H new ATOM 0 HB THR A 8 6.033 0.207 -6.984 1.00 5.21 H new ATOM 0 HG1 THR A 8 5.138 -0.121 -9.134 1.00 73.42 H new ATOM 0 HG21 THR A 8 7.205 -1.200 -8.658 1.00 35.25 H new ATOM 0 HG22 THR A 8 7.453 -1.799 -7.001 1.00 35.25 H new ATOM 0 HG23 THR A 8 6.302 -2.621 -8.081 1.00 35.25 H new ATOM 118 N LEU A 9 6.123 -2.744 -4.485 1.00 33.21 N ATOM 119 CA LEU A 9 7.069 -3.021 -3.400 1.00 14.05 C ATOM 120 C LEU A 9 8.513 -3.107 -3.919 1.00 63.02 C ATOM 121 O LEU A 9 8.755 -3.110 -5.130 1.00 5.44 O ATOM 122 CB LEU A 9 6.694 -4.329 -2.690 1.00 24.31 C ATOM 123 CG LEU A 9 5.246 -4.404 -2.180 1.00 14.10 C ATOM 124 CD1 LEU A 9 4.984 -5.743 -1.496 1.00 13.33 C ATOM 125 CD2 LEU A 9 4.946 -3.242 -1.235 1.00 35.10 C ATOM 0 H LEU A 9 5.653 -3.572 -4.852 1.00 33.21 H new ATOM 0 HA LEU A 9 7.012 -2.194 -2.692 1.00 14.05 H new ATOM 0 HB2 LEU A 9 6.864 -5.158 -3.377 1.00 24.31 H new ATOM 0 HB3 LEU A 9 7.368 -4.471 -1.845 1.00 24.31 H new ATOM 0 HG LEU A 9 4.577 -4.325 -3.037 1.00 14.10 H new ATOM 0 HD11 LEU A 9 3.953 -5.775 -1.142 1.00 13.33 H new ATOM 0 HD12 LEU A 9 5.150 -6.553 -2.206 1.00 13.33 H new ATOM 0 HD13 LEU A 9 5.662 -5.858 -0.650 1.00 13.33 H new ATOM 0 HD21 LEU A 9 3.916 -3.314 -0.885 1.00 35.10 H new ATOM 0 HD22 LEU A 9 5.623 -3.283 -0.381 1.00 35.10 H new ATOM 0 HD23 LEU A 9 5.085 -2.299 -1.763 1.00 35.10 H new ATOM 137 N ASN A 10 9.467 -3.197 -2.994 1.00 12.33 N ATOM 138 CA ASN A 10 10.897 -3.233 -3.334 1.00 2.11 C ATOM 139 C ASN A 10 11.230 -4.390 -4.296 1.00 24.30 C ATOM 140 O ASN A 10 11.981 -4.217 -5.257 1.00 31.01 O ATOM 141 CB ASN A 10 11.728 -3.367 -2.053 1.00 14.50 C ATOM 142 CG ASN A 10 13.212 -3.171 -2.295 1.00 32.21 C ATOM 143 OD1 ASN A 10 13.937 -4.112 -2.604 1.00 73.42 O ATOM 144 ND2 ASN A 10 13.678 -1.950 -2.140 1.00 40.42 N ATOM 0 H ASN A 10 9.277 -3.247 -1.993 1.00 12.33 H new ATOM 0 HA ASN A 10 11.143 -2.300 -3.842 1.00 2.11 H new ATOM 0 HB2 ASN A 10 11.383 -2.635 -1.323 1.00 14.50 H new ATOM 0 HB3 ASN A 10 11.562 -4.353 -1.619 1.00 14.50 H new ATOM 0 HD21 ASN A 10 14.671 -1.762 -2.277 1.00 40.42 H new ATOM 0 HD22 ASN A 10 13.046 -1.192 -1.883 1.00 40.42 H new ATOM 151 N ASP A 11 10.650 -5.562 -4.033 1.00 43.11 N ATOM 152 CA ASP A 11 10.897 -6.767 -4.838 1.00 52.23 C ATOM 153 C ASP A 11 10.209 -6.707 -6.218 1.00 30.11 C ATOM 154 O ASP A 11 10.306 -7.647 -7.011 1.00 52.23 O ATOM 155 CB ASP A 11 10.399 -7.999 -4.074 1.00 43.11 C ATOM 156 CG ASP A 11 11.018 -8.112 -2.694 1.00 74.44 C ATOM 157 OD1 ASP A 11 10.604 -7.355 -1.790 1.00 25.22 O ATOM 158 OD2 ASP A 11 11.914 -8.956 -2.502 1.00 60.44 O ATOM 0 H ASP A 11 9.999 -5.706 -3.261 1.00 43.11 H new ATOM 0 HA ASP A 11 11.971 -6.830 -5.012 1.00 52.23 H new ATOM 0 HB2 ASP A 11 9.314 -7.951 -3.980 1.00 43.11 H new ATOM 0 HB3 ASP A 11 10.630 -8.897 -4.647 1.00 43.11 H new ATOM 163 N GLY A 12 9.507 -5.609 -6.497 1.00 54.32 N ATOM 164 CA GLY A 12 8.780 -5.477 -7.758 1.00 33.03 C ATOM 165 C GLY A 12 7.334 -5.958 -7.666 1.00 2.51 C ATOM 166 O GLY A 12 6.526 -5.698 -8.561 1.00 65.42 O ATOM 0 H GLY A 12 9.427 -4.806 -5.873 1.00 54.32 H new ATOM 0 HA2 GLY A 12 8.791 -4.433 -8.069 1.00 33.03 H new ATOM 0 HA3 GLY A 12 9.298 -6.045 -8.531 1.00 33.03 H new ATOM 170 N ARG A 13 7.012 -6.668 -6.586 1.00 11.51 N ATOM 171 CA ARG A 13 5.648 -7.156 -6.348 1.00 74.33 C ATOM 172 C ARG A 13 4.693 -5.990 -6.068 1.00 63.43 C ATOM 173 O ARG A 13 4.991 -5.127 -5.250 1.00 32.22 O ATOM 174 CB ARG A 13 5.638 -8.134 -5.165 1.00 11.10 C ATOM 175 CG ARG A 13 4.293 -8.825 -4.961 1.00 71.23 C ATOM 176 CD ARG A 13 4.314 -9.799 -3.790 1.00 42.31 C ATOM 177 NE ARG A 13 3.054 -10.534 -3.683 1.00 54.31 N ATOM 178 CZ ARG A 13 2.590 -11.053 -2.582 1.00 1.55 C ATOM 179 NH1 ARG A 13 3.246 -10.938 -1.470 1.00 21.42 N ATOM 180 NH2 ARG A 13 1.463 -11.685 -2.593 1.00 0.41 N ATOM 0 H ARG A 13 7.679 -6.921 -5.857 1.00 11.51 H new ATOM 0 HA ARG A 13 5.308 -7.673 -7.245 1.00 74.33 H new ATOM 0 HB2 ARG A 13 6.407 -8.891 -5.322 1.00 11.10 H new ATOM 0 HB3 ARG A 13 5.903 -7.595 -4.255 1.00 11.10 H new ATOM 0 HG2 ARG A 13 3.523 -8.073 -4.791 1.00 71.23 H new ATOM 0 HG3 ARG A 13 4.020 -9.360 -5.871 1.00 71.23 H new ATOM 0 HD2 ARG A 13 5.137 -10.502 -3.915 1.00 42.31 H new ATOM 0 HD3 ARG A 13 4.498 -9.253 -2.865 1.00 42.31 H new ATOM 0 HE ARG A 13 2.499 -10.648 -4.531 1.00 54.31 H new ATOM 0 HH11 ARG A 13 4.134 -10.437 -1.451 1.00 21.42 H new ATOM 0 HH12 ARG A 13 2.874 -11.348 -0.614 1.00 21.42 H new ATOM 0 HH21 ARG A 13 0.938 -11.777 -3.463 1.00 0.41 H new ATOM 0 HH22 ARG A 13 1.098 -12.092 -1.732 1.00 0.41 H new ATOM 194 N GLU A 14 3.545 -5.969 -6.735 1.00 13.42 N ATOM 195 CA GLU A 14 2.617 -4.835 -6.629 1.00 35.52 C ATOM 196 C GLU A 14 1.272 -5.252 -6.018 1.00 44.14 C ATOM 197 O GLU A 14 0.730 -6.305 -6.345 1.00 50.10 O ATOM 198 CB GLU A 14 2.403 -4.228 -8.018 1.00 4.34 C ATOM 199 CG GLU A 14 3.705 -3.862 -8.722 1.00 1.04 C ATOM 200 CD GLU A 14 3.502 -3.473 -10.174 1.00 4.15 C ATOM 201 OE1 GLU A 14 3.184 -4.370 -10.988 1.00 25.31 O ATOM 202 OE2 GLU A 14 3.661 -2.282 -10.508 1.00 71.52 O ATOM 0 H GLU A 14 3.230 -6.717 -7.353 1.00 13.42 H new ATOM 0 HA GLU A 14 3.058 -4.093 -5.963 1.00 35.52 H new ATOM 0 HB2 GLU A 14 1.851 -4.936 -8.635 1.00 4.34 H new ATOM 0 HB3 GLU A 14 1.784 -3.335 -7.926 1.00 4.34 H new ATOM 0 HG2 GLU A 14 4.178 -3.035 -8.192 1.00 1.04 H new ATOM 0 HG3 GLU A 14 4.390 -4.708 -8.670 1.00 1.04 H new ATOM 209 N ILE A 15 0.731 -4.408 -5.138 1.00 2.12 N ATOM 210 CA ILE A 15 -0.555 -4.680 -4.479 1.00 32.10 C ATOM 211 C ILE A 15 -1.655 -3.753 -5.017 1.00 32.42 C ATOM 212 O ILE A 15 -1.417 -2.571 -5.263 1.00 73.00 O ATOM 213 CB ILE A 15 -0.445 -4.505 -2.941 1.00 24.13 C ATOM 214 CG1 ILE A 15 0.749 -5.306 -2.394 1.00 10.54 C ATOM 215 CG2 ILE A 15 -1.744 -4.944 -2.259 1.00 74.12 C ATOM 216 CD1 ILE A 15 0.982 -5.129 -0.906 1.00 72.15 C ATOM 0 H ILE A 15 1.163 -3.526 -4.862 1.00 2.12 H new ATOM 0 HA ILE A 15 -0.818 -5.714 -4.700 1.00 32.10 H new ATOM 0 HB ILE A 15 -0.281 -3.450 -2.723 1.00 24.13 H new ATOM 0 HG12 ILE A 15 0.590 -6.364 -2.603 1.00 10.54 H new ATOM 0 HG13 ILE A 15 1.650 -5.007 -2.930 1.00 10.54 H new ATOM 0 HG21 ILE A 15 -1.650 -4.815 -1.181 1.00 74.12 H new ATOM 0 HG22 ILE A 15 -2.571 -4.337 -2.627 1.00 74.12 H new ATOM 0 HG23 ILE A 15 -1.936 -5.993 -2.484 1.00 74.12 H new ATOM 0 HD11 ILE A 15 1.841 -5.726 -0.599 1.00 72.15 H new ATOM 0 HD12 ILE A 15 1.175 -4.078 -0.690 1.00 72.15 H new ATOM 0 HD13 ILE A 15 0.098 -5.456 -0.358 1.00 72.15 H new ATOM 228 N GLN A 16 -2.860 -4.294 -5.193 1.00 61.14 N ATOM 229 CA GLN A 16 -3.972 -3.547 -5.798 1.00 72.53 C ATOM 230 C GLN A 16 -4.996 -3.073 -4.745 1.00 50.43 C ATOM 231 O GLN A 16 -5.644 -3.887 -4.079 1.00 4.20 O ATOM 232 CB GLN A 16 -4.666 -4.426 -6.844 1.00 34.44 C ATOM 233 CG GLN A 16 -3.744 -4.896 -7.964 1.00 73.00 C ATOM 234 CD GLN A 16 -4.432 -5.845 -8.934 1.00 55.14 C ATOM 235 OE1 GLN A 16 -4.415 -7.058 -8.755 1.00 2.43 O ATOM 236 NE2 GLN A 16 -5.049 -5.303 -9.965 1.00 70.45 N ATOM 0 H GLN A 16 -3.096 -5.250 -4.926 1.00 61.14 H new ATOM 0 HA GLN A 16 -3.558 -2.656 -6.271 1.00 72.53 H new ATOM 0 HB2 GLN A 16 -5.092 -5.298 -6.347 1.00 34.44 H new ATOM 0 HB3 GLN A 16 -5.496 -3.870 -7.279 1.00 34.44 H new ATOM 0 HG2 GLN A 16 -3.374 -4.029 -8.512 1.00 73.00 H new ATOM 0 HG3 GLN A 16 -2.877 -5.393 -7.530 1.00 73.00 H new ATOM 0 HE21 GLN A 16 -5.045 -4.290 -10.087 1.00 70.45 H new ATOM 0 HE22 GLN A 16 -5.530 -5.896 -10.641 1.00 70.45 H new ATOM 245 N ALA A 17 -5.151 -1.755 -4.612 1.00 54.22 N ATOM 246 CA ALA A 17 -6.080 -1.167 -3.633 1.00 1.14 C ATOM 247 C ALA A 17 -7.140 -0.267 -4.300 1.00 73.20 C ATOM 248 O ALA A 17 -6.906 0.308 -5.365 1.00 34.24 O ATOM 249 CB ALA A 17 -5.298 -0.373 -2.592 1.00 0.51 C ATOM 0 H ALA A 17 -4.645 -1.068 -5.171 1.00 54.22 H new ATOM 0 HA ALA A 17 -6.611 -1.987 -3.150 1.00 1.14 H new ATOM 0 HB1 ALA A 17 -5.990 0.060 -1.870 1.00 0.51 H new ATOM 0 HB2 ALA A 17 -4.603 -1.035 -2.076 1.00 0.51 H new ATOM 0 HB3 ALA A 17 -4.742 0.424 -3.085 1.00 0.51 H new ATOM 255 N VAL A 18 -8.307 -0.147 -3.663 1.00 52.45 N ATOM 256 CA VAL A 18 -9.398 0.699 -4.177 1.00 52.01 C ATOM 257 C VAL A 18 -9.236 2.171 -3.758 1.00 45.14 C ATOM 258 O VAL A 18 -9.839 3.062 -4.358 1.00 11.53 O ATOM 259 CB VAL A 18 -10.789 0.192 -3.707 1.00 21.12 C ATOM 260 CG1 VAL A 18 -11.049 -1.228 -4.198 1.00 35.30 C ATOM 261 CG2 VAL A 18 -10.908 0.266 -2.188 1.00 73.25 C ATOM 0 H VAL A 18 -8.526 -0.624 -2.788 1.00 52.45 H new ATOM 0 HA VAL A 18 -9.340 0.633 -5.263 1.00 52.01 H new ATOM 0 HB VAL A 18 -11.547 0.844 -4.142 1.00 21.12 H new ATOM 0 HG11 VAL A 18 -12.030 -1.558 -3.855 1.00 35.30 H new ATOM 0 HG12 VAL A 18 -11.021 -1.247 -5.287 1.00 35.30 H new ATOM 0 HG13 VAL A 18 -10.283 -1.895 -3.803 1.00 35.30 H new ATOM 0 HG21 VAL A 18 -11.890 -0.094 -1.882 1.00 73.25 H new ATOM 0 HG22 VAL A 18 -10.136 -0.354 -1.732 1.00 73.25 H new ATOM 0 HG23 VAL A 18 -10.783 1.299 -1.863 1.00 73.25 H new ATOM 271 N ASP A 19 -8.432 2.419 -2.726 1.00 45.14 N ATOM 272 CA ASP A 19 -8.155 3.783 -2.261 1.00 10.52 C ATOM 273 C ASP A 19 -6.681 3.951 -1.842 1.00 70.11 C ATOM 274 O ASP A 19 -5.912 2.990 -1.836 1.00 74.45 O ATOM 275 CB ASP A 19 -9.106 4.180 -1.119 1.00 63.13 C ATOM 276 CG ASP A 19 -9.176 3.156 0.003 1.00 13.22 C ATOM 277 OD1 ASP A 19 -8.213 3.058 0.791 1.00 3.42 O ATOM 278 OD2 ASP A 19 -10.208 2.462 0.112 1.00 72.20 O ATOM 0 H ASP A 19 -7.957 1.691 -2.191 1.00 45.14 H new ATOM 0 HA ASP A 19 -8.334 4.458 -3.098 1.00 10.52 H new ATOM 0 HB2 ASP A 19 -8.785 5.136 -0.706 1.00 63.13 H new ATOM 0 HB3 ASP A 19 -10.106 4.329 -1.526 1.00 63.13 H new ATOM 283 N THR A 20 -6.300 5.183 -1.503 1.00 74.01 N ATOM 284 CA THR A 20 -4.894 5.521 -1.222 1.00 5.54 C ATOM 285 C THR A 20 -4.456 5.100 0.190 1.00 65.32 C ATOM 286 O THR A 20 -5.223 5.212 1.147 1.00 44.25 O ATOM 287 CB THR A 20 -4.642 7.040 -1.373 1.00 20.04 C ATOM 288 OG1 THR A 20 -5.391 7.774 -0.388 1.00 50.10 O ATOM 289 CG2 THR A 20 -5.032 7.522 -2.764 1.00 32.32 C ATOM 0 H THR A 20 -6.944 5.969 -1.415 1.00 74.01 H new ATOM 0 HA THR A 20 -4.306 4.966 -1.953 1.00 5.54 H new ATOM 0 HB THR A 20 -3.577 7.216 -1.224 1.00 20.04 H new ATOM 0 HG1 THR A 20 -5.220 8.733 -0.495 1.00 50.10 H new ATOM 0 HG21 THR A 20 -4.845 8.593 -2.844 1.00 32.32 H new ATOM 0 HG22 THR A 20 -4.440 6.994 -3.511 1.00 32.32 H new ATOM 0 HG23 THR A 20 -6.090 7.325 -2.934 1.00 32.32 H new ATOM 297 N PRO A 21 -3.199 4.634 0.344 1.00 54.23 N ATOM 298 CA PRO A 21 -2.672 4.200 1.647 1.00 64.24 C ATOM 299 C PRO A 21 -2.374 5.368 2.612 1.00 11.32 C ATOM 300 O PRO A 21 -1.924 6.439 2.196 1.00 23.34 O ATOM 301 CB PRO A 21 -1.376 3.470 1.268 1.00 62.12 C ATOM 302 CG PRO A 21 -0.935 4.119 0.000 1.00 65.50 C ATOM 303 CD PRO A 21 -2.198 4.488 -0.737 1.00 64.14 C ATOM 0 HA PRO A 21 -3.394 3.588 2.187 1.00 64.24 H new ATOM 0 HB2 PRO A 21 -0.622 3.571 2.048 1.00 62.12 H new ATOM 0 HB3 PRO A 21 -1.549 2.403 1.128 1.00 62.12 H new ATOM 0 HG2 PRO A 21 -0.329 5.002 0.203 1.00 65.50 H new ATOM 0 HG3 PRO A 21 -0.321 3.441 -0.593 1.00 65.50 H new ATOM 0 HD2 PRO A 21 -2.078 5.413 -1.301 1.00 64.14 H new ATOM 0 HD3 PRO A 21 -2.487 3.716 -1.450 1.00 64.14 H new ATOM 311 N LYS A 22 -2.640 5.151 3.900 1.00 5.10 N ATOM 312 CA LYS A 22 -2.324 6.131 4.951 1.00 10.43 C ATOM 313 C LYS A 22 -1.018 5.763 5.671 1.00 41.21 C ATOM 314 O LYS A 22 -0.840 4.617 6.079 1.00 23.34 O ATOM 315 CB LYS A 22 -3.462 6.183 5.983 1.00 41.31 C ATOM 316 CG LYS A 22 -3.179 7.122 7.158 1.00 23.30 C ATOM 317 CD LYS A 22 -4.226 6.999 8.260 1.00 22.31 C ATOM 318 CE LYS A 22 -5.625 7.348 7.765 1.00 34.22 C ATOM 319 NZ LYS A 22 -6.623 7.309 8.864 1.00 45.22 N ATOM 0 H LYS A 22 -3.078 4.298 4.248 1.00 5.10 H new ATOM 0 HA LYS A 22 -2.207 7.105 4.475 1.00 10.43 H new ATOM 0 HB2 LYS A 22 -4.378 6.502 5.486 1.00 41.31 H new ATOM 0 HB3 LYS A 22 -3.640 5.178 6.366 1.00 41.31 H new ATOM 0 HG2 LYS A 22 -2.194 6.900 7.569 1.00 23.30 H new ATOM 0 HG3 LYS A 22 -3.151 8.151 6.800 1.00 23.30 H new ATOM 0 HD2 LYS A 22 -4.223 5.981 8.650 1.00 22.31 H new ATOM 0 HD3 LYS A 22 -3.960 7.657 9.087 1.00 22.31 H new ATOM 0 HE2 LYS A 22 -5.615 8.342 7.318 1.00 34.22 H new ATOM 0 HE3 LYS A 22 -5.919 6.649 6.982 1.00 34.22 H new ATOM 0 HZ1 LYS A 22 -7.562 7.552 8.489 1.00 45.22 H new ATOM 0 HZ2 LYS A 22 -6.650 6.354 9.274 1.00 45.22 H new ATOM 0 HZ3 LYS A 22 -6.356 7.994 9.600 1.00 45.22 H new ATOM 333 N TYR A 23 -0.112 6.726 5.834 1.00 24.34 N ATOM 334 CA TYR A 23 1.140 6.485 6.566 1.00 64.52 C ATOM 335 C TYR A 23 1.019 6.884 8.048 1.00 63.34 C ATOM 336 O TYR A 23 0.675 8.021 8.372 1.00 22.02 O ATOM 337 CB TYR A 23 2.301 7.257 5.920 1.00 74.31 C ATOM 338 CG TYR A 23 3.616 7.119 6.675 1.00 40.13 C ATOM 339 CD1 TYR A 23 4.314 5.917 6.681 1.00 32.24 C ATOM 340 CD2 TYR A 23 4.154 8.189 7.387 1.00 31.00 C ATOM 341 CE1 TYR A 23 5.502 5.782 7.373 1.00 4.34 C ATOM 342 CE2 TYR A 23 5.344 8.060 8.081 1.00 2.21 C ATOM 343 CZ TYR A 23 6.014 6.855 8.069 1.00 31.12 C ATOM 344 OH TYR A 23 7.196 6.720 8.766 1.00 61.43 O ATOM 0 H TYR A 23 -0.216 7.675 5.474 1.00 24.34 H new ATOM 0 HA TYR A 23 1.342 5.415 6.515 1.00 64.52 H new ATOM 0 HB2 TYR A 23 2.439 6.903 4.898 1.00 74.31 H new ATOM 0 HB3 TYR A 23 2.035 8.312 5.858 1.00 74.31 H new ATOM 0 HD1 TYR A 23 3.920 5.073 6.134 1.00 32.24 H new ATOM 0 HD2 TYR A 23 3.633 9.135 7.397 1.00 31.00 H new ATOM 0 HE1 TYR A 23 6.028 4.839 7.368 1.00 4.34 H new ATOM 0 HE2 TYR A 23 5.746 8.899 8.629 1.00 2.21 H new ATOM 0 HH TYR A 23 7.418 7.570 9.201 1.00 61.43 H new ATOM 354 N ASP A 24 1.306 5.940 8.942 1.00 65.52 N ATOM 355 CA ASP A 24 1.374 6.227 10.377 1.00 73.12 C ATOM 356 C ASP A 24 2.838 6.407 10.813 1.00 31.32 C ATOM 357 O ASP A 24 3.648 5.488 10.684 1.00 45.44 O ATOM 358 CB ASP A 24 0.717 5.097 11.175 1.00 62.33 C ATOM 359 CG ASP A 24 0.703 5.387 12.665 1.00 24.25 C ATOM 360 OD1 ASP A 24 -0.058 6.277 13.096 1.00 1.31 O ATOM 361 OD2 ASP A 24 1.462 4.738 13.411 1.00 64.41 O ATOM 0 H ASP A 24 1.496 4.968 8.699 1.00 65.52 H new ATOM 0 HA ASP A 24 0.834 7.153 10.575 1.00 73.12 H new ATOM 0 HB2 ASP A 24 -0.305 4.952 10.824 1.00 62.33 H new ATOM 0 HB3 ASP A 24 1.252 4.165 10.992 1.00 62.33 H new ATOM 366 N GLU A 25 3.171 7.584 11.340 1.00 31.33 N ATOM 367 CA GLU A 25 4.565 7.918 11.675 1.00 11.21 C ATOM 368 C GLU A 25 5.125 7.056 12.825 1.00 2.53 C ATOM 369 O GLU A 25 6.335 6.832 12.915 1.00 52.15 O ATOM 370 CB GLU A 25 4.667 9.407 12.038 1.00 52.24 C ATOM 371 CG GLU A 25 6.070 9.851 12.446 1.00 73.23 C ATOM 372 CD GLU A 25 6.147 11.333 12.766 1.00 20.34 C ATOM 373 OE1 GLU A 25 5.645 11.743 13.832 1.00 4.53 O ATOM 374 OE2 GLU A 25 6.698 12.098 11.947 1.00 22.04 O ATOM 0 H GLU A 25 2.500 8.324 11.546 1.00 31.33 H new ATOM 0 HA GLU A 25 5.170 7.703 10.794 1.00 11.21 H new ATOM 0 HB2 GLU A 25 4.342 10.002 11.184 1.00 52.24 H new ATOM 0 HB3 GLU A 25 3.978 9.620 12.855 1.00 52.24 H new ATOM 0 HG2 GLU A 25 6.389 9.279 13.317 1.00 73.23 H new ATOM 0 HG3 GLU A 25 6.768 9.621 11.641 1.00 73.23 H new ATOM 381 N GLU A 26 4.247 6.566 13.689 1.00 55.12 N ATOM 382 CA GLU A 26 4.666 5.825 14.887 1.00 12.03 C ATOM 383 C GLU A 26 4.964 4.343 14.587 1.00 11.25 C ATOM 384 O GLU A 26 5.997 3.813 15.003 1.00 53.02 O ATOM 385 CB GLU A 26 3.582 5.962 15.963 1.00 40.14 C ATOM 386 CG GLU A 26 3.336 7.415 16.364 1.00 65.53 C ATOM 387 CD GLU A 26 2.167 7.591 17.315 1.00 70.23 C ATOM 388 OE1 GLU A 26 2.267 7.156 18.480 1.00 21.51 O ATOM 389 OE2 GLU A 26 1.146 8.189 16.905 1.00 31.43 O ATOM 0 H GLU A 26 3.237 6.665 13.589 1.00 55.12 H new ATOM 0 HA GLU A 26 5.600 6.256 15.247 1.00 12.03 H new ATOM 0 HB2 GLU A 26 2.652 5.528 15.595 1.00 40.14 H new ATOM 0 HB3 GLU A 26 3.874 5.390 16.844 1.00 40.14 H new ATOM 0 HG2 GLU A 26 4.237 7.812 16.831 1.00 65.53 H new ATOM 0 HG3 GLU A 26 3.156 8.006 15.466 1.00 65.53 H new ATOM 396 N SER A 27 4.065 3.680 13.864 1.00 10.25 N ATOM 397 CA SER A 27 4.242 2.258 13.522 1.00 11.30 C ATOM 398 C SER A 27 4.998 2.084 12.195 1.00 23.32 C ATOM 399 O SER A 27 5.669 1.074 11.981 1.00 0.32 O ATOM 400 CB SER A 27 2.882 1.554 13.437 1.00 11.13 C ATOM 401 OG SER A 27 2.082 2.096 12.396 1.00 11.12 O ATOM 0 H SER A 27 3.207 4.096 13.501 1.00 10.25 H new ATOM 0 HA SER A 27 4.837 1.804 14.315 1.00 11.30 H new ATOM 0 HB2 SER A 27 3.032 0.488 13.265 1.00 11.13 H new ATOM 0 HB3 SER A 27 2.359 1.653 14.388 1.00 11.13 H new ATOM 0 HG SER A 27 1.728 2.966 12.675 1.00 11.12 H new ATOM 407 N GLY A 28 4.886 3.073 11.307 1.00 4.12 N ATOM 408 CA GLY A 28 5.596 3.027 10.029 1.00 12.21 C ATOM 409 C GLY A 28 4.868 2.223 8.951 1.00 33.14 C ATOM 410 O GLY A 28 5.425 1.958 7.887 1.00 21.03 O ATOM 0 H GLY A 28 4.316 3.907 11.447 1.00 4.12 H new ATOM 0 HA2 GLY A 28 5.747 4.045 9.671 1.00 12.21 H new ATOM 0 HA3 GLY A 28 6.584 2.595 10.187 1.00 12.21 H new ATOM 414 N PHE A 29 3.627 1.833 9.226 1.00 1.24 N ATOM 415 CA PHE A 29 2.832 1.039 8.277 1.00 14.02 C ATOM 416 C PHE A 29 1.894 1.915 7.428 1.00 71.20 C ATOM 417 O PHE A 29 1.461 2.992 7.852 1.00 55.41 O ATOM 418 CB PHE A 29 2.010 -0.022 9.030 1.00 55.24 C ATOM 419 CG PHE A 29 2.845 -1.104 9.670 1.00 1.14 C ATOM 420 CD1 PHE A 29 3.315 -2.173 8.919 1.00 11.40 C ATOM 421 CD2 PHE A 29 3.170 -1.047 11.016 1.00 63.43 C ATOM 422 CE1 PHE A 29 4.090 -3.160 9.499 1.00 54.03 C ATOM 423 CE2 PHE A 29 3.943 -2.031 11.601 1.00 62.13 C ATOM 424 CZ PHE A 29 4.404 -3.089 10.841 1.00 34.30 C ATOM 0 H PHE A 29 3.144 2.051 10.098 1.00 1.24 H new ATOM 0 HA PHE A 29 3.533 0.551 7.600 1.00 14.02 H new ATOM 0 HB2 PHE A 29 1.419 0.471 9.802 1.00 55.24 H new ATOM 0 HB3 PHE A 29 1.307 -0.482 8.336 1.00 55.24 H new ATOM 0 HD1 PHE A 29 3.072 -2.234 7.868 1.00 11.40 H new ATOM 0 HD2 PHE A 29 2.814 -0.222 11.616 1.00 63.43 H new ATOM 0 HE1 PHE A 29 4.449 -3.986 8.903 1.00 54.03 H new ATOM 0 HE2 PHE A 29 4.187 -1.974 12.652 1.00 62.13 H new ATOM 0 HZ PHE A 29 5.009 -3.859 11.296 1.00 34.30 H new ATOM 434 N TYR A 30 1.600 1.440 6.218 1.00 54.43 N ATOM 435 CA TYR A 30 0.607 2.068 5.335 1.00 54.35 C ATOM 436 C TYR A 30 -0.720 1.299 5.371 1.00 33.32 C ATOM 437 O TYR A 30 -0.747 0.092 5.142 1.00 43.33 O ATOM 438 CB TYR A 30 1.121 2.117 3.889 1.00 11.23 C ATOM 439 CG TYR A 30 2.197 3.158 3.641 1.00 12.12 C ATOM 440 CD1 TYR A 30 3.513 2.939 4.029 1.00 12.31 C ATOM 441 CD2 TYR A 30 1.892 4.360 3.007 1.00 11.14 C ATOM 442 CE1 TYR A 30 4.493 3.886 3.790 1.00 25.02 C ATOM 443 CE2 TYR A 30 2.866 5.310 2.767 1.00 32.43 C ATOM 444 CZ TYR A 30 4.166 5.069 3.163 1.00 33.20 C ATOM 445 OH TYR A 30 5.139 6.010 2.923 1.00 12.34 O ATOM 0 H TYR A 30 2.040 0.611 5.819 1.00 54.43 H new ATOM 0 HA TYR A 30 0.442 3.084 5.695 1.00 54.35 H new ATOM 0 HB2 TYR A 30 1.514 1.136 3.622 1.00 11.23 H new ATOM 0 HB3 TYR A 30 0.280 2.315 3.224 1.00 11.23 H new ATOM 0 HD1 TYR A 30 3.775 2.016 4.525 1.00 12.31 H new ATOM 0 HD2 TYR A 30 0.876 4.553 2.697 1.00 11.14 H new ATOM 0 HE1 TYR A 30 5.512 3.699 4.094 1.00 25.02 H new ATOM 0 HE2 TYR A 30 2.612 6.236 2.272 1.00 32.43 H new ATOM 0 HH TYR A 30 4.741 6.784 2.473 1.00 12.34 H new ATOM 455 N GLU A 31 -1.816 2.004 5.646 1.00 54.22 N ATOM 456 CA GLU A 31 -3.148 1.382 5.693 1.00 50.10 C ATOM 457 C GLU A 31 -3.905 1.622 4.380 1.00 13.12 C ATOM 458 O GLU A 31 -4.178 2.766 4.016 1.00 73.42 O ATOM 459 CB GLU A 31 -3.966 1.964 6.861 1.00 41.40 C ATOM 460 CG GLU A 31 -3.233 1.964 8.200 1.00 72.50 C ATOM 461 CD GLU A 31 -4.110 2.425 9.356 1.00 1.35 C ATOM 462 OE1 GLU A 31 -4.389 3.637 9.456 1.00 61.30 O ATOM 463 OE2 GLU A 31 -4.521 1.573 10.174 1.00 31.33 O ATOM 0 H GLU A 31 -1.813 3.005 5.840 1.00 54.22 H new ATOM 0 HA GLU A 31 -3.015 0.310 5.838 1.00 50.10 H new ATOM 0 HB2 GLU A 31 -4.251 2.987 6.616 1.00 41.40 H new ATOM 0 HB3 GLU A 31 -4.888 1.392 6.964 1.00 41.40 H new ATOM 0 HG2 GLU A 31 -2.866 0.959 8.407 1.00 72.50 H new ATOM 0 HG3 GLU A 31 -2.361 2.614 8.131 1.00 72.50 H new ATOM 470 N PHE A 32 -4.257 0.545 3.680 1.00 41.20 N ATOM 471 CA PHE A 32 -4.960 0.658 2.393 1.00 75.04 C ATOM 472 C PHE A 32 -5.968 -0.481 2.186 1.00 63.12 C ATOM 473 O PHE A 32 -5.751 -1.614 2.628 1.00 75.32 O ATOM 474 CB PHE A 32 -3.954 0.690 1.231 1.00 2.34 C ATOM 475 CG PHE A 32 -2.994 -0.473 1.215 1.00 4.54 C ATOM 476 CD1 PHE A 32 -1.873 -0.481 2.038 1.00 51.34 C ATOM 477 CD2 PHE A 32 -3.207 -1.557 0.375 1.00 2.44 C ATOM 478 CE1 PHE A 32 -0.992 -1.543 2.024 1.00 25.44 C ATOM 479 CE2 PHE A 32 -2.327 -2.621 0.359 1.00 23.44 C ATOM 480 CZ PHE A 32 -1.218 -2.615 1.183 1.00 64.12 C ATOM 0 H PHE A 32 -4.070 -0.413 3.976 1.00 41.20 H new ATOM 0 HA PHE A 32 -5.518 1.594 2.411 1.00 75.04 H new ATOM 0 HB2 PHE A 32 -4.503 0.707 0.290 1.00 2.34 H new ATOM 0 HB3 PHE A 32 -3.384 1.617 1.284 1.00 2.34 H new ATOM 0 HD1 PHE A 32 -1.690 0.355 2.697 1.00 51.34 H new ATOM 0 HD2 PHE A 32 -4.071 -1.569 -0.273 1.00 2.44 H new ATOM 0 HE1 PHE A 32 -0.127 -1.536 2.670 1.00 25.44 H new ATOM 0 HE2 PHE A 32 -2.506 -3.459 -0.298 1.00 23.44 H new ATOM 0 HZ PHE A 32 -0.529 -3.447 1.170 1.00 64.12 H new ATOM 490 N LYS A 33 -7.071 -0.170 1.513 1.00 60.40 N ATOM 491 CA LYS A 33 -8.130 -1.150 1.258 1.00 32.05 C ATOM 492 C LYS A 33 -7.930 -1.843 -0.098 1.00 23.41 C ATOM 493 O LYS A 33 -8.001 -1.203 -1.144 1.00 53.22 O ATOM 494 CB LYS A 33 -9.493 -0.452 1.290 1.00 14.05 C ATOM 495 CG LYS A 33 -10.687 -1.400 1.246 1.00 71.21 C ATOM 496 CD LYS A 33 -12.021 -0.656 1.135 1.00 65.42 C ATOM 497 CE LYS A 33 -12.286 0.284 2.312 1.00 60.21 C ATOM 498 NZ LYS A 33 -11.439 1.507 2.275 1.00 35.35 N ATOM 0 H LYS A 33 -7.259 0.757 1.131 1.00 60.40 H new ATOM 0 HA LYS A 33 -8.088 -1.912 2.036 1.00 32.05 H new ATOM 0 HB2 LYS A 33 -9.557 0.152 2.195 1.00 14.05 H new ATOM 0 HB3 LYS A 33 -9.557 0.233 0.444 1.00 14.05 H new ATOM 0 HG2 LYS A 33 -10.580 -2.076 0.398 1.00 71.21 H new ATOM 0 HG3 LYS A 33 -10.692 -2.016 2.145 1.00 71.21 H new ATOM 0 HD2 LYS A 33 -12.033 -0.081 0.209 1.00 65.42 H new ATOM 0 HD3 LYS A 33 -12.831 -1.383 1.069 1.00 65.42 H new ATOM 0 HE2 LYS A 33 -13.336 0.575 2.309 1.00 60.21 H new ATOM 0 HE3 LYS A 33 -12.105 -0.250 3.245 1.00 60.21 H new ATOM 0 HZ1 LYS A 33 -10.716 1.451 3.020 1.00 35.35 H new ATOM 0 HZ2 LYS A 33 -10.975 1.580 1.347 1.00 35.35 H new ATOM 0 HZ3 LYS A 33 -12.033 2.346 2.432 1.00 35.35 H new ATOM 512 N GLN A 34 -7.689 -3.151 -0.073 1.00 14.41 N ATOM 513 CA GLN A 34 -7.440 -3.929 -1.298 1.00 41.33 C ATOM 514 C GLN A 34 -8.696 -4.033 -2.186 1.00 54.05 C ATOM 515 O GLN A 34 -9.812 -3.776 -1.731 1.00 42.40 O ATOM 516 CB GLN A 34 -6.975 -5.344 -0.922 1.00 62.12 C ATOM 517 CG GLN A 34 -5.699 -5.381 -0.088 1.00 11.35 C ATOM 518 CD GLN A 34 -5.368 -6.780 0.405 1.00 25.12 C ATOM 519 OE1 GLN A 34 -4.657 -7.536 -0.246 1.00 65.33 O ATOM 520 NE2 GLN A 34 -5.896 -7.139 1.559 1.00 15.21 N ATOM 0 H GLN A 34 -7.659 -3.703 0.784 1.00 14.41 H new ATOM 0 HA GLN A 34 -6.669 -3.408 -1.865 1.00 41.33 H new ATOM 0 HB2 GLN A 34 -7.772 -5.841 -0.369 1.00 62.12 H new ATOM 0 HB3 GLN A 34 -6.815 -5.917 -1.836 1.00 62.12 H new ATOM 0 HG2 GLN A 34 -4.868 -5.003 -0.684 1.00 11.35 H new ATOM 0 HG3 GLN A 34 -5.808 -4.714 0.767 1.00 11.35 H new ATOM 0 HE21 GLN A 34 -6.484 -6.485 2.076 1.00 15.21 H new ATOM 0 HE22 GLN A 34 -5.717 -8.070 1.934 1.00 15.21 H new ATOM 529 N LEU A 35 -8.509 -4.429 -3.453 1.00 70.44 N ATOM 530 CA LEU A 35 -9.647 -4.723 -4.345 1.00 30.32 C ATOM 531 C LEU A 35 -10.523 -5.842 -3.753 1.00 64.10 C ATOM 532 O LEU A 35 -11.710 -5.970 -4.068 1.00 13.42 O ATOM 533 CB LEU A 35 -9.158 -5.144 -5.743 1.00 72.33 C ATOM 534 CG LEU A 35 -8.349 -4.090 -6.519 1.00 42.42 C ATOM 535 CD1 LEU A 35 -7.958 -4.621 -7.895 1.00 41.50 C ATOM 536 CD2 LEU A 35 -9.126 -2.783 -6.656 1.00 24.21 C ATOM 0 H LEU A 35 -7.592 -4.553 -3.883 1.00 70.44 H new ATOM 0 HA LEU A 35 -10.238 -3.812 -4.437 1.00 30.32 H new ATOM 0 HB2 LEU A 35 -8.545 -6.039 -5.638 1.00 72.33 H new ATOM 0 HB3 LEU A 35 -10.026 -5.421 -6.342 1.00 72.33 H new ATOM 0 HG LEU A 35 -7.442 -3.884 -5.951 1.00 42.42 H new ATOM 0 HD11 LEU A 35 -7.387 -3.862 -8.429 1.00 41.50 H new ATOM 0 HD12 LEU A 35 -7.350 -5.518 -7.779 1.00 41.50 H new ATOM 0 HD13 LEU A 35 -8.858 -4.863 -8.461 1.00 41.50 H new ATOM 0 HD21 LEU A 35 -8.527 -2.060 -7.209 1.00 24.21 H new ATOM 0 HD22 LEU A 35 -10.057 -2.968 -7.192 1.00 24.21 H new ATOM 0 HD23 LEU A 35 -9.350 -2.387 -5.665 1.00 24.21 H new ATOM 548 N ASP A 36 -9.912 -6.641 -2.886 1.00 53.51 N ATOM 549 CA ASP A 36 -10.600 -7.727 -2.189 1.00 72.41 C ATOM 550 C ASP A 36 -11.562 -7.194 -1.105 1.00 21.04 C ATOM 551 O ASP A 36 -12.429 -7.919 -0.608 1.00 71.31 O ATOM 552 CB ASP A 36 -9.540 -8.642 -1.559 1.00 51.31 C ATOM 553 CG ASP A 36 -10.135 -9.767 -0.738 1.00 71.02 C ATOM 554 OD1 ASP A 36 -10.481 -10.817 -1.316 1.00 52.11 O ATOM 555 OD2 ASP A 36 -10.265 -9.605 0.490 1.00 63.21 O ATOM 0 H ASP A 36 -8.925 -6.556 -2.645 1.00 53.51 H new ATOM 0 HA ASP A 36 -11.206 -8.281 -2.905 1.00 72.41 H new ATOM 0 HB2 ASP A 36 -8.920 -9.066 -2.349 1.00 51.31 H new ATOM 0 HB3 ASP A 36 -8.885 -8.045 -0.925 1.00 51.31 H new ATOM 560 N GLY A 37 -11.425 -5.913 -0.766 1.00 11.21 N ATOM 561 CA GLY A 37 -12.258 -5.308 0.269 1.00 54.03 C ATOM 562 C GLY A 37 -11.549 -5.180 1.617 1.00 71.02 C ATOM 563 O GLY A 37 -11.721 -4.185 2.324 1.00 31.41 O ATOM 0 H GLY A 37 -10.749 -5.278 -1.191 1.00 11.21 H new ATOM 0 HA2 GLY A 37 -12.576 -4.319 -0.062 1.00 54.03 H new ATOM 0 HA3 GLY A 37 -13.160 -5.907 0.396 1.00 54.03 H new ATOM 567 N LYS A 38 -10.756 -6.188 1.984 1.00 11.14 N ATOM 568 CA LYS A 38 -10.023 -6.173 3.258 1.00 31.40 C ATOM 569 C LYS A 38 -8.902 -5.116 3.273 1.00 2.20 C ATOM 570 O LYS A 38 -8.053 -5.080 2.376 1.00 5.31 O ATOM 571 CB LYS A 38 -9.433 -7.561 3.561 1.00 3.41 C ATOM 572 CG LYS A 38 -10.486 -8.639 3.816 1.00 74.43 C ATOM 573 CD LYS A 38 -9.880 -9.895 4.449 1.00 54.03 C ATOM 574 CE LYS A 38 -8.924 -10.622 3.508 1.00 10.45 C ATOM 575 NZ LYS A 38 -9.647 -11.305 2.404 1.00 43.12 N ATOM 0 H LYS A 38 -10.603 -7.025 1.421 1.00 11.14 H new ATOM 0 HA LYS A 38 -10.742 -5.907 4.033 1.00 31.40 H new ATOM 0 HB2 LYS A 38 -8.807 -7.869 2.724 1.00 3.41 H new ATOM 0 HB3 LYS A 38 -8.784 -7.487 4.434 1.00 3.41 H new ATOM 0 HG2 LYS A 38 -11.261 -8.241 4.471 1.00 74.43 H new ATOM 0 HG3 LYS A 38 -10.969 -8.904 2.875 1.00 74.43 H new ATOM 0 HD2 LYS A 38 -9.348 -9.618 5.359 1.00 54.03 H new ATOM 0 HD3 LYS A 38 -10.682 -10.573 4.742 1.00 54.03 H new ATOM 0 HE2 LYS A 38 -8.213 -9.909 3.090 1.00 10.45 H new ATOM 0 HE3 LYS A 38 -8.346 -11.355 4.072 1.00 10.45 H new ATOM 0 HZ1 LYS A 38 -8.975 -11.870 1.846 1.00 43.12 H new ATOM 0 HZ2 LYS A 38 -10.378 -11.929 2.801 1.00 43.12 H new ATOM 0 HZ3 LYS A 38 -10.095 -10.595 1.790 1.00 43.12 H new ATOM 589 N GLN A 39 -8.898 -4.265 4.300 1.00 73.12 N ATOM 590 CA GLN A 39 -7.866 -3.232 4.450 1.00 23.34 C ATOM 591 C GLN A 39 -6.630 -3.791 5.177 1.00 1.32 C ATOM 592 O GLN A 39 -6.703 -4.180 6.346 1.00 24.15 O ATOM 593 CB GLN A 39 -8.431 -2.018 5.210 1.00 10.24 C ATOM 594 CG GLN A 39 -7.434 -0.871 5.379 1.00 73.42 C ATOM 595 CD GLN A 39 -8.044 0.371 6.016 1.00 35.44 C ATOM 596 OE1 GLN A 39 -8.964 0.288 6.820 1.00 62.14 O ATOM 597 NE2 GLN A 39 -7.540 1.535 5.654 1.00 61.22 N ATOM 0 H GLN A 39 -9.598 -4.269 5.042 1.00 73.12 H new ATOM 0 HA GLN A 39 -7.558 -2.911 3.455 1.00 23.34 H new ATOM 0 HB2 GLN A 39 -9.309 -1.648 4.681 1.00 10.24 H new ATOM 0 HB3 GLN A 39 -8.766 -2.343 6.195 1.00 10.24 H new ATOM 0 HG2 GLN A 39 -6.599 -1.212 5.992 1.00 73.42 H new ATOM 0 HG3 GLN A 39 -7.026 -0.607 4.403 1.00 73.42 H new ATOM 0 HE21 GLN A 39 -6.774 1.572 4.982 1.00 61.22 H new ATOM 0 HE22 GLN A 39 -7.917 2.398 6.046 1.00 61.22 H new ATOM 606 N THR A 40 -5.496 -3.823 4.484 1.00 1.41 N ATOM 607 CA THR A 40 -4.256 -4.383 5.045 1.00 10.43 C ATOM 608 C THR A 40 -3.171 -3.312 5.199 1.00 50.11 C ATOM 609 O THR A 40 -3.288 -2.208 4.658 1.00 63.23 O ATOM 610 CB THR A 40 -3.703 -5.545 4.184 1.00 51.41 C ATOM 611 OG1 THR A 40 -2.549 -6.120 4.818 1.00 21.44 O ATOM 612 CG2 THR A 40 -3.331 -5.071 2.780 1.00 64.43 C ATOM 0 H THR A 40 -5.403 -3.469 3.532 1.00 1.41 H new ATOM 0 HA THR A 40 -4.518 -4.770 6.030 1.00 10.43 H new ATOM 0 HB THR A 40 -4.487 -6.296 4.095 1.00 51.41 H new ATOM 0 HG1 THR A 40 -2.206 -6.855 4.268 1.00 21.44 H new ATOM 0 HG21 THR A 40 -2.946 -5.911 2.202 1.00 64.43 H new ATOM 0 HG22 THR A 40 -4.215 -4.666 2.287 1.00 64.43 H new ATOM 0 HG23 THR A 40 -2.566 -4.297 2.848 1.00 64.43 H new ATOM 620 N ARG A 41 -2.119 -3.645 5.947 1.00 53.34 N ATOM 621 CA ARG A 41 -1.035 -2.700 6.243 1.00 51.04 C ATOM 622 C ARG A 41 0.344 -3.312 5.949 1.00 34.23 C ATOM 623 O ARG A 41 0.600 -4.472 6.273 1.00 54.52 O ATOM 624 CB ARG A 41 -1.097 -2.277 7.718 1.00 65.13 C ATOM 625 CG ARG A 41 -2.427 -1.650 8.127 1.00 1.42 C ATOM 626 CD ARG A 41 -2.517 -1.452 9.634 1.00 25.32 C ATOM 627 NE ARG A 41 -2.332 -2.710 10.353 1.00 61.23 N ATOM 628 CZ ARG A 41 -2.675 -2.909 11.596 1.00 12.12 C ATOM 629 NH1 ARG A 41 -3.238 -1.971 12.287 1.00 63.34 N ATOM 630 NH2 ARG A 41 -2.460 -4.060 12.145 1.00 44.00 N ATOM 0 H ARG A 41 -1.992 -4.568 6.363 1.00 53.34 H new ATOM 0 HA ARG A 41 -1.169 -1.831 5.599 1.00 51.04 H new ATOM 0 HB2 ARG A 41 -0.910 -3.150 8.344 1.00 65.13 H new ATOM 0 HB3 ARG A 41 -0.295 -1.565 7.916 1.00 65.13 H new ATOM 0 HG2 ARG A 41 -2.546 -0.689 7.626 1.00 1.42 H new ATOM 0 HG3 ARG A 41 -3.247 -2.286 7.794 1.00 1.42 H new ATOM 0 HD2 ARG A 41 -1.761 -0.735 9.953 1.00 25.32 H new ATOM 0 HD3 ARG A 41 -3.488 -1.026 9.888 1.00 25.32 H new ATOM 0 HE ARG A 41 -1.905 -3.487 9.848 1.00 61.23 H new ATOM 0 HH11 ARG A 41 -3.419 -1.062 11.861 1.00 63.34 H new ATOM 0 HH12 ARG A 41 -3.501 -2.140 13.258 1.00 63.34 H new ATOM 0 HH21 ARG A 41 -2.024 -4.808 11.607 1.00 44.00 H new ATOM 0 HH22 ARG A 41 -2.727 -4.219 13.117 1.00 44.00 H new ATOM 644 N ILE A 42 1.226 -2.524 5.340 1.00 70.00 N ATOM 645 CA ILE A 42 2.601 -2.962 5.065 1.00 73.12 C ATOM 646 C ILE A 42 3.608 -1.860 5.443 1.00 62.23 C ATOM 647 O ILE A 42 3.291 -0.674 5.377 1.00 31.43 O ATOM 648 CB ILE A 42 2.781 -3.365 3.578 1.00 22.31 C ATOM 649 CG1 ILE A 42 4.136 -4.067 3.370 1.00 51.20 C ATOM 650 CG2 ILE A 42 2.652 -2.146 2.661 1.00 50.23 C ATOM 651 CD1 ILE A 42 4.328 -4.633 1.979 1.00 51.15 C ATOM 0 H ILE A 42 1.017 -1.577 5.025 1.00 70.00 H new ATOM 0 HA ILE A 42 2.795 -3.842 5.679 1.00 73.12 H new ATOM 0 HB ILE A 42 1.988 -4.066 3.316 1.00 22.31 H new ATOM 0 HG12 ILE A 42 4.937 -3.357 3.576 1.00 51.20 H new ATOM 0 HG13 ILE A 42 4.231 -4.874 4.096 1.00 51.20 H new ATOM 0 HG21 ILE A 42 2.782 -2.455 1.624 1.00 50.23 H new ATOM 0 HG22 ILE A 42 1.665 -1.700 2.785 1.00 50.23 H new ATOM 0 HG23 ILE A 42 3.417 -1.414 2.920 1.00 50.23 H new ATOM 0 HD11 ILE A 42 5.305 -5.111 1.912 1.00 51.15 H new ATOM 0 HD12 ILE A 42 3.550 -5.368 1.775 1.00 51.15 H new ATOM 0 HD13 ILE A 42 4.267 -3.828 1.247 1.00 51.15 H new ATOM 663 N ASN A 43 4.815 -2.259 5.846 1.00 73.14 N ATOM 664 CA ASN A 43 5.802 -1.311 6.383 1.00 31.13 C ATOM 665 C ASN A 43 6.372 -0.371 5.299 1.00 73.04 C ATOM 666 O ASN A 43 6.470 -0.728 4.122 1.00 21.42 O ATOM 667 CB ASN A 43 6.945 -2.063 7.079 1.00 22.52 C ATOM 668 CG ASN A 43 7.815 -1.136 7.911 1.00 43.11 C ATOM 669 OD1 ASN A 43 7.342 -0.147 8.462 1.00 34.40 O ATOM 670 ND2 ASN A 43 9.089 -1.431 7.996 1.00 32.23 N ATOM 0 H ASN A 43 5.135 -3.227 5.813 1.00 73.14 H new ATOM 0 HA ASN A 43 5.279 -0.689 7.109 1.00 31.13 H new ATOM 0 HB2 ASN A 43 6.530 -2.841 7.719 1.00 22.52 H new ATOM 0 HB3 ASN A 43 7.560 -2.561 6.330 1.00 22.52 H new ATOM 0 HD21 ASN A 43 9.717 -0.831 8.531 1.00 32.23 H new ATOM 0 HD22 ASN A 43 9.453 -2.260 7.527 1.00 32.23 H new ATOM 677 N LYS A 44 6.760 0.828 5.732 1.00 73.45 N ATOM 678 CA LYS A 44 7.257 1.890 4.843 1.00 64.22 C ATOM 679 C LYS A 44 8.511 1.490 4.043 1.00 43.31 C ATOM 680 O LYS A 44 8.728 1.984 2.937 1.00 13.33 O ATOM 681 CB LYS A 44 7.556 3.146 5.673 1.00 22.44 C ATOM 682 CG LYS A 44 8.510 2.893 6.838 1.00 45.34 C ATOM 683 CD LYS A 44 8.785 4.163 7.634 1.00 1.32 C ATOM 684 CE LYS A 44 9.663 3.897 8.852 1.00 32.42 C ATOM 685 NZ LYS A 44 9.965 5.146 9.597 1.00 50.02 N ATOM 0 H LYS A 44 6.740 1.097 6.716 1.00 73.45 H new ATOM 0 HA LYS A 44 6.472 2.081 4.111 1.00 64.22 H new ATOM 0 HB2 LYS A 44 7.984 3.909 5.022 1.00 22.44 H new ATOM 0 HB3 LYS A 44 6.620 3.547 6.061 1.00 22.44 H new ATOM 0 HG2 LYS A 44 8.085 2.136 7.497 1.00 45.34 H new ATOM 0 HG3 LYS A 44 9.450 2.493 6.457 1.00 45.34 H new ATOM 0 HD2 LYS A 44 9.271 4.896 6.990 1.00 1.32 H new ATOM 0 HD3 LYS A 44 7.840 4.600 7.957 1.00 1.32 H new ATOM 0 HE2 LYS A 44 9.162 3.191 9.514 1.00 32.42 H new ATOM 0 HE3 LYS A 44 10.595 3.429 8.533 1.00 32.42 H new ATOM 0 HZ1 LYS A 44 10.059 4.932 10.610 1.00 50.02 H new ATOM 0 HZ2 LYS A 44 10.855 5.553 9.245 1.00 50.02 H new ATOM 0 HZ3 LYS A 44 9.193 5.829 9.458 1.00 50.02 H new ATOM 699 N ASP A 45 9.333 0.603 4.593 1.00 52.24 N ATOM 700 CA ASP A 45 10.592 0.225 3.939 1.00 62.53 C ATOM 701 C ASP A 45 10.366 -0.740 2.758 1.00 75.32 C ATOM 702 O ASP A 45 11.275 -0.983 1.962 1.00 4.24 O ATOM 703 CB ASP A 45 11.572 -0.378 4.961 1.00 22.13 C ATOM 704 CG ASP A 45 11.059 -1.632 5.654 1.00 31.53 C ATOM 705 OD1 ASP A 45 9.892 -2.016 5.444 1.00 40.44 O ATOM 706 OD2 ASP A 45 11.829 -2.237 6.429 1.00 63.44 O ATOM 0 H ASP A 45 9.158 0.133 5.481 1.00 52.24 H new ATOM 0 HA ASP A 45 11.031 1.134 3.528 1.00 62.53 H new ATOM 0 HB2 ASP A 45 12.508 -0.614 4.454 1.00 22.13 H new ATOM 0 HB3 ASP A 45 11.799 0.374 5.717 1.00 22.13 H new ATOM 711 N GLN A 46 9.153 -1.278 2.645 1.00 62.03 N ATOM 712 CA GLN A 46 8.818 -2.216 1.567 1.00 23.14 C ATOM 713 C GLN A 46 8.235 -1.505 0.332 1.00 33.24 C ATOM 714 O GLN A 46 8.376 -1.990 -0.790 1.00 31.40 O ATOM 715 CB GLN A 46 7.825 -3.273 2.077 1.00 5.43 C ATOM 716 CG GLN A 46 8.349 -4.106 3.243 1.00 32.55 C ATOM 717 CD GLN A 46 9.494 -5.033 2.862 1.00 5.52 C ATOM 718 OE1 GLN A 46 10.260 -4.767 1.939 1.00 31.05 O ATOM 719 NE2 GLN A 46 9.624 -6.131 3.575 1.00 1.25 N ATOM 0 H GLN A 46 8.383 -1.082 3.285 1.00 62.03 H new ATOM 0 HA GLN A 46 9.746 -2.698 1.259 1.00 23.14 H new ATOM 0 HB2 GLN A 46 6.906 -2.774 2.384 1.00 5.43 H new ATOM 0 HB3 GLN A 46 7.566 -3.940 1.255 1.00 5.43 H new ATOM 0 HG2 GLN A 46 8.683 -3.437 4.036 1.00 32.55 H new ATOM 0 HG3 GLN A 46 7.531 -4.700 3.651 1.00 32.55 H new ATOM 0 HE21 GLN A 46 8.973 -6.325 4.336 1.00 1.25 H new ATOM 0 HE22 GLN A 46 10.376 -6.788 3.367 1.00 1.25 H new ATOM 728 N VAL A 47 7.584 -0.356 0.535 1.00 42.23 N ATOM 729 CA VAL A 47 6.953 0.374 -0.576 1.00 53.51 C ATOM 730 C VAL A 47 7.984 1.141 -1.426 1.00 12.25 C ATOM 731 O VAL A 47 8.645 2.068 -0.955 1.00 20.32 O ATOM 732 CB VAL A 47 5.852 1.354 -0.078 1.00 74.31 C ATOM 733 CG1 VAL A 47 6.395 2.313 0.980 1.00 72.23 C ATOM 734 CG2 VAL A 47 5.241 2.131 -1.246 1.00 32.41 C ATOM 0 H VAL A 47 7.479 0.088 1.447 1.00 42.23 H new ATOM 0 HA VAL A 47 6.485 -0.384 -1.204 1.00 53.51 H new ATOM 0 HB VAL A 47 5.067 0.756 0.384 1.00 74.31 H new ATOM 0 HG11 VAL A 47 5.600 2.983 1.306 1.00 72.23 H new ATOM 0 HG12 VAL A 47 6.762 1.743 1.834 1.00 72.23 H new ATOM 0 HG13 VAL A 47 7.212 2.898 0.556 1.00 72.23 H new ATOM 0 HG21 VAL A 47 4.474 2.809 -0.871 1.00 32.41 H new ATOM 0 HG22 VAL A 47 6.020 2.706 -1.748 1.00 32.41 H new ATOM 0 HG23 VAL A 47 4.793 1.433 -1.953 1.00 32.41 H new ATOM 744 N ARG A 48 8.133 0.722 -2.681 1.00 33.14 N ATOM 745 CA ARG A 48 9.032 1.390 -3.631 1.00 35.23 C ATOM 746 C ARG A 48 8.352 2.612 -4.284 1.00 21.15 C ATOM 747 O ARG A 48 8.865 3.733 -4.221 1.00 62.04 O ATOM 748 CB ARG A 48 9.486 0.395 -4.712 1.00 4.14 C ATOM 749 CG ARG A 48 10.605 0.914 -5.608 1.00 1.12 C ATOM 750 CD ARG A 48 10.999 -0.117 -6.661 1.00 61.04 C ATOM 751 NE ARG A 48 12.173 0.297 -7.426 1.00 41.22 N ATOM 752 CZ ARG A 48 12.595 -0.304 -8.505 1.00 34.23 C ATOM 753 NH1 ARG A 48 11.929 -1.287 -9.018 1.00 22.15 N ATOM 754 NH2 ARG A 48 13.681 0.095 -9.081 1.00 14.40 N ATOM 0 H ARG A 48 7.641 -0.082 -3.069 1.00 33.14 H new ATOM 0 HA ARG A 48 9.903 1.746 -3.080 1.00 35.23 H new ATOM 0 HB2 ARG A 48 9.819 -0.523 -4.228 1.00 4.14 H new ATOM 0 HB3 ARG A 48 8.629 0.135 -5.333 1.00 4.14 H new ATOM 0 HG2 ARG A 48 10.284 1.833 -6.099 1.00 1.12 H new ATOM 0 HG3 ARG A 48 11.474 1.165 -4.999 1.00 1.12 H new ATOM 0 HD2 ARG A 48 11.202 -1.071 -6.175 1.00 61.04 H new ATOM 0 HD3 ARG A 48 10.162 -0.277 -7.341 1.00 61.04 H new ATOM 0 HE ARG A 48 12.696 1.108 -7.096 1.00 41.22 H new ATOM 0 HH11 ARG A 48 11.063 -1.601 -8.579 1.00 22.15 H new ATOM 0 HH12 ARG A 48 12.269 -1.748 -9.862 1.00 22.15 H new ATOM 0 HH21 ARG A 48 14.206 0.878 -8.692 1.00 14.40 H new ATOM 0 HH22 ARG A 48 14.013 -0.373 -9.924 1.00 14.40 H new ATOM 768 N THR A 49 7.200 2.380 -4.927 1.00 65.11 N ATOM 769 CA THR A 49 6.436 3.454 -5.595 1.00 64.21 C ATOM 770 C THR A 49 4.927 3.329 -5.326 1.00 53.33 C ATOM 771 O THR A 49 4.409 2.230 -5.117 1.00 21.43 O ATOM 772 CB THR A 49 6.643 3.452 -7.136 1.00 10.24 C ATOM 773 OG1 THR A 49 6.130 2.239 -7.707 1.00 72.52 O ATOM 774 CG2 THR A 49 8.115 3.597 -7.507 1.00 70.41 C ATOM 0 H THR A 49 6.772 1.457 -5.001 1.00 65.11 H new ATOM 0 HA THR A 49 6.817 4.385 -5.176 1.00 64.21 H new ATOM 0 HB THR A 49 6.100 4.308 -7.536 1.00 10.24 H new ATOM 0 HG1 THR A 49 6.265 2.252 -8.678 1.00 72.52 H new ATOM 0 HG21 THR A 49 8.219 3.591 -8.592 1.00 70.41 H new ATOM 0 HG22 THR A 49 8.499 4.537 -7.111 1.00 70.41 H new ATOM 0 HG23 THR A 49 8.680 2.767 -7.084 1.00 70.41 H new ATOM 782 N VAL A 50 4.228 4.466 -5.331 1.00 4.23 N ATOM 783 CA VAL A 50 2.766 4.493 -5.183 1.00 12.02 C ATOM 784 C VAL A 50 2.111 5.149 -6.412 1.00 10.33 C ATOM 785 O VAL A 50 2.252 6.358 -6.635 1.00 61.34 O ATOM 786 CB VAL A 50 2.338 5.263 -3.904 1.00 42.12 C ATOM 787 CG1 VAL A 50 0.818 5.267 -3.751 1.00 13.24 C ATOM 788 CG2 VAL A 50 3.006 4.672 -2.662 1.00 35.11 C ATOM 0 H VAL A 50 4.652 5.388 -5.437 1.00 4.23 H new ATOM 0 HA VAL A 50 2.430 3.460 -5.097 1.00 12.02 H new ATOM 0 HB VAL A 50 2.670 6.296 -4.008 1.00 42.12 H new ATOM 0 HG11 VAL A 50 0.545 5.812 -2.848 1.00 13.24 H new ATOM 0 HG12 VAL A 50 0.366 5.750 -4.617 1.00 13.24 H new ATOM 0 HG13 VAL A 50 0.457 4.241 -3.679 1.00 13.24 H new ATOM 0 HG21 VAL A 50 2.690 5.228 -1.779 1.00 35.11 H new ATOM 0 HG22 VAL A 50 2.715 3.627 -2.555 1.00 35.11 H new ATOM 0 HG23 VAL A 50 4.089 4.739 -2.765 1.00 35.11 H new ATOM 798 N LYS A 51 1.399 4.351 -7.207 1.00 30.21 N ATOM 799 CA LYS A 51 0.790 4.832 -8.458 1.00 70.11 C ATOM 800 C LYS A 51 -0.717 4.545 -8.508 1.00 54.13 C ATOM 801 O LYS A 51 -1.246 3.803 -7.688 1.00 33.23 O ATOM 802 CB LYS A 51 1.463 4.172 -9.670 1.00 21.50 C ATOM 803 CG LYS A 51 2.955 4.458 -9.792 1.00 24.34 C ATOM 804 CD LYS A 51 3.511 3.952 -11.121 1.00 4.12 C ATOM 805 CE LYS A 51 3.373 2.440 -11.271 1.00 42.13 C ATOM 806 NZ LYS A 51 3.550 2.010 -12.685 1.00 54.12 N ATOM 0 H LYS A 51 1.226 3.365 -7.011 1.00 30.21 H new ATOM 0 HA LYS A 51 0.939 5.911 -8.490 1.00 70.11 H new ATOM 0 HB2 LYS A 51 1.315 3.094 -9.610 1.00 21.50 H new ATOM 0 HB3 LYS A 51 0.964 4.512 -10.578 1.00 21.50 H new ATOM 0 HG2 LYS A 51 3.130 5.531 -9.707 1.00 24.34 H new ATOM 0 HG3 LYS A 51 3.487 3.982 -8.968 1.00 24.34 H new ATOM 0 HD2 LYS A 51 2.989 4.445 -11.941 1.00 4.12 H new ATOM 0 HD3 LYS A 51 4.563 4.228 -11.200 1.00 4.12 H new ATOM 0 HE2 LYS A 51 4.113 1.943 -10.644 1.00 42.13 H new ATOM 0 HE3 LYS A 51 2.391 2.127 -10.915 1.00 42.13 H new ATOM 0 HZ1 LYS A 51 3.771 0.994 -12.714 1.00 54.12 H new ATOM 0 HZ2 LYS A 51 2.673 2.189 -13.215 1.00 54.12 H new ATOM 0 HZ3 LYS A 51 4.330 2.546 -13.116 1.00 54.12 H new ATOM 820 N ASP A 52 -1.402 5.140 -9.482 1.00 44.24 N ATOM 821 CA ASP A 52 -2.830 4.885 -9.697 1.00 44.23 C ATOM 822 C ASP A 52 -3.045 3.717 -10.678 1.00 1.22 C ATOM 823 O ASP A 52 -2.282 3.540 -11.628 1.00 41.21 O ATOM 824 CB ASP A 52 -3.509 6.142 -10.248 1.00 3.45 C ATOM 825 CG ASP A 52 -3.410 7.325 -9.303 1.00 50.15 C ATOM 826 OD1 ASP A 52 -4.081 7.310 -8.253 1.00 4.43 O ATOM 827 OD2 ASP A 52 -2.670 8.284 -9.613 1.00 75.40 O ATOM 0 H ASP A 52 -0.992 5.805 -10.138 1.00 44.24 H new ATOM 0 HA ASP A 52 -3.271 4.618 -8.737 1.00 44.23 H new ATOM 0 HB2 ASP A 52 -3.054 6.406 -11.203 1.00 3.45 H new ATOM 0 HB3 ASP A 52 -4.559 5.926 -10.444 1.00 3.45 H new ATOM 832 N LEU A 53 -4.091 2.926 -10.451 1.00 32.44 N ATOM 833 CA LEU A 53 -4.450 1.841 -11.380 1.00 32.21 C ATOM 834 C LEU A 53 -4.930 2.396 -12.732 1.00 72.15 C ATOM 835 O LEU A 53 -4.941 1.690 -13.740 1.00 23.42 O ATOM 836 CB LEU A 53 -5.534 0.938 -10.765 1.00 43.12 C ATOM 837 CG LEU A 53 -5.054 0.008 -9.634 1.00 65.35 C ATOM 838 CD1 LEU A 53 -6.230 -0.721 -8.989 1.00 61.44 C ATOM 839 CD2 LEU A 53 -4.033 -0.999 -10.166 1.00 55.50 C ATOM 0 H LEU A 53 -4.705 3.009 -9.640 1.00 32.44 H new ATOM 0 HA LEU A 53 -3.553 1.248 -11.556 1.00 32.21 H new ATOM 0 HB2 LEU A 53 -6.333 1.570 -10.378 1.00 43.12 H new ATOM 0 HB3 LEU A 53 -5.966 0.326 -11.557 1.00 43.12 H new ATOM 0 HG LEU A 53 -4.575 0.623 -8.872 1.00 65.35 H new ATOM 0 HD11 LEU A 53 -5.864 -1.371 -8.194 1.00 61.44 H new ATOM 0 HD12 LEU A 53 -6.925 0.008 -8.571 1.00 61.44 H new ATOM 0 HD13 LEU A 53 -6.743 -1.321 -9.741 1.00 61.44 H new ATOM 0 HD21 LEU A 53 -3.705 -1.648 -9.354 1.00 55.50 H new ATOM 0 HD22 LEU A 53 -4.491 -1.602 -10.950 1.00 55.50 H new ATOM 0 HD23 LEU A 53 -3.174 -0.466 -10.574 1.00 55.50 H new ATOM 851 N LEU A 54 -5.316 3.670 -12.745 1.00 4.53 N ATOM 852 CA LEU A 54 -5.808 4.329 -13.958 1.00 23.23 C ATOM 853 C LEU A 54 -4.765 5.303 -14.539 1.00 64.15 C ATOM 854 O LEU A 54 -5.117 6.361 -15.065 1.00 73.41 O ATOM 855 CB LEU A 54 -7.115 5.073 -13.644 1.00 54.33 C ATOM 856 CG LEU A 54 -8.267 4.185 -13.136 1.00 52.31 C ATOM 857 CD1 LEU A 54 -9.504 5.026 -12.828 1.00 53.04 C ATOM 858 CD2 LEU A 54 -8.600 3.093 -14.152 1.00 50.43 C ATOM 0 H LEU A 54 -5.298 4.273 -11.923 1.00 4.53 H new ATOM 0 HA LEU A 54 -5.994 3.563 -14.711 1.00 23.23 H new ATOM 0 HB2 LEU A 54 -6.909 5.837 -12.895 1.00 54.33 H new ATOM 0 HB3 LEU A 54 -7.446 5.590 -14.545 1.00 54.33 H new ATOM 0 HG LEU A 54 -7.941 3.705 -12.213 1.00 52.31 H new ATOM 0 HD11 LEU A 54 -10.305 4.378 -12.471 1.00 53.04 H new ATOM 0 HD12 LEU A 54 -9.262 5.761 -12.060 1.00 53.04 H new ATOM 0 HD13 LEU A 54 -9.829 5.540 -13.733 1.00 53.04 H new ATOM 0 HD21 LEU A 54 -9.416 2.479 -13.772 1.00 50.43 H new ATOM 0 HD22 LEU A 54 -8.900 3.552 -15.094 1.00 50.43 H new ATOM 0 HD23 LEU A 54 -7.722 2.469 -14.316 1.00 50.43 H new ATOM 870 N GLU A 55 -3.483 4.937 -14.453 1.00 33.44 N ATOM 871 CA GLU A 55 -2.402 5.757 -15.030 1.00 24.32 C ATOM 872 C GLU A 55 -2.462 5.776 -16.578 1.00 12.51 C ATOM 873 O GLU A 55 -2.674 6.865 -17.158 1.00 37.77 O ATOM 874 CB GLU A 55 -1.018 5.275 -14.541 1.00 44.44 C ATOM 875 CG GLU A 55 -0.724 3.802 -14.806 1.00 73.30 C ATOM 876 CD GLU A 55 0.710 3.416 -14.467 1.00 73.34 C ATOM 877 OE1 GLU A 55 1.623 3.766 -15.244 1.00 12.25 O ATOM 878 OE2 GLU A 55 0.935 2.763 -13.425 1.00 14.33 O ATOM 0 H GLU A 55 -3.164 4.084 -13.993 1.00 33.44 H new ATOM 0 HA GLU A 55 -2.550 6.779 -14.682 1.00 24.32 H new ATOM 0 HB2 GLU A 55 -0.248 5.877 -15.023 1.00 44.44 H new ATOM 0 HB3 GLU A 55 -0.942 5.459 -13.469 1.00 44.44 H new ATOM 0 HG2 GLU A 55 -1.409 3.189 -14.220 1.00 73.30 H new ATOM 0 HG3 GLU A 55 -0.916 3.581 -15.856 1.00 73.30 H new TER 885 GLU A 55