USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 483 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 Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.058 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -3.01 X(o=-3,f=-3.5) USER MOD Single : A 31 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.5) USER MOD Single : A 33 SER OG : rot 100:sc= 1.03 USER MOD Single : A 35 LYS NZ :NH3+ 165:sc= -0.0304 (180deg=-0.242) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -119:sc= -0.896 (180deg=-2.25) USER MOD Single : A 48 HIS : no HD1:sc= -0.539 X(o=-0.54,f=-0.31) USER MOD Single : A 57 ASN : amide:sc= -0.109 X(o=-0.11,f=-0.083) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 82:sc= 1.27 USER MOD Single : A 67 ASN : amide:sc= -0.697 X(o=-0.7,f=-0.52) USER MOD Single : A 68 SER OG : rot 88:sc= 1.28 USER MOD Single : A 70 THR OG1 : rot 145:sc= 2.08 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 MET CE :methyl -128:sc=-0.00783 (180deg=-1.52!) USER MOD ----------------------------------------------------------------- ATOM 22 N TYR A 12 -10.928 1.890 1.519 1.00 0.44 N ATOM 23 CA TYR A 12 -11.096 1.794 2.959 1.00 0.37 C ATOM 24 C TYR A 12 -9.923 1.030 3.542 1.00 0.37 C ATOM 25 O TYR A 12 -8.853 0.973 2.931 1.00 0.41 O ATOM 26 CB TYR A 12 -12.375 1.044 3.274 1.00 0.41 C ATOM 27 CG TYR A 12 -13.511 1.408 2.368 1.00 0.47 C ATOM 28 CD1 TYR A 12 -13.700 0.753 1.170 1.00 0.57 C ATOM 29 CD2 TYR A 12 -14.397 2.405 2.725 1.00 0.56 C ATOM 30 CE1 TYR A 12 -14.755 1.079 0.345 1.00 0.67 C ATOM 31 CE2 TYR A 12 -15.449 2.742 1.919 1.00 0.64 C ATOM 32 CZ TYR A 12 -15.585 2.083 0.667 1.00 0.66 C ATOM 33 OH TYR A 12 -16.690 2.407 -0.092 1.00 0.79 O ATOM 0 HA TYR A 12 -11.145 2.795 3.387 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -12.188 -0.027 3.199 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -12.662 1.246 4.306 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -13.013 -0.026 0.874 1.00 0.57 H new ATOM 0 HD2 TYR A 12 -14.256 2.929 3.659 1.00 0.56 H new ATOM 0 HE1 TYR A 12 -14.915 0.523 -0.567 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -16.161 3.493 2.227 1.00 0.64 H new ATOM 0 HH TYR A 12 -17.157 3.165 0.317 1.00 0.79 H new ATOM 43 N ARG A 13 -10.136 0.420 4.700 1.00 0.38 N ATOM 44 CA ARG A 13 -9.157 -0.476 5.286 1.00 0.40 C ATOM 45 C ARG A 13 -9.771 -1.219 6.462 1.00 0.54 C ATOM 46 O ARG A 13 -10.157 -0.609 7.458 1.00 0.76 O ATOM 47 CB ARG A 13 -7.926 0.310 5.718 1.00 0.49 C ATOM 48 CG ARG A 13 -6.822 -0.532 6.341 1.00 0.61 C ATOM 49 CD ARG A 13 -6.838 -0.482 7.859 1.00 0.36 C ATOM 50 NE ARG A 13 -6.890 0.890 8.359 1.00 0.97 N ATOM 51 CZ ARG A 13 -6.912 1.214 9.648 1.00 0.99 C ATOM 52 NH1 ARG A 13 -6.835 0.268 10.576 1.00 1.29 N ATOM 53 NH2 ARG A 13 -6.983 2.489 10.009 1.00 1.67 N ATOM 0 H ARG A 13 -10.986 0.533 5.253 1.00 0.38 H new ATOM 0 HA ARG A 13 -8.849 -1.211 4.542 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -7.521 0.831 4.851 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -8.231 1.073 6.434 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -6.930 -1.566 6.014 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -5.855 -0.182 5.979 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -7.699 -1.037 8.231 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -5.948 -0.976 8.248 1.00 0.36 H new ATOM 0 HE ARG A 13 -6.911 1.647 7.676 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -6.759 -0.711 10.301 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -6.852 0.520 11.564 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -7.021 3.219 9.298 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -7.000 2.739 10.998 1.00 1.67 H new ATOM 67 N GLY A 14 -9.879 -2.532 6.334 1.00 0.54 N ATOM 68 CA GLY A 14 -10.451 -3.325 7.397 1.00 0.68 C ATOM 69 C GLY A 14 -11.784 -3.934 7.028 1.00 0.77 C ATOM 70 O GLY A 14 -12.033 -5.113 7.265 1.00 1.39 O ATOM 0 H GLY A 14 -9.581 -3.061 5.514 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -9.756 -4.121 7.664 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -10.575 -2.701 8.282 1.00 0.68 H new ATOM 74 N ARG A 15 -12.629 -3.118 6.429 1.00 0.70 N ATOM 75 CA ARG A 15 -14.012 -3.490 6.150 1.00 0.80 C ATOM 76 C ARG A 15 -14.147 -4.395 4.923 1.00 0.91 C ATOM 77 O ARG A 15 -14.912 -4.107 4.007 1.00 1.43 O ATOM 78 CB ARG A 15 -14.853 -2.214 5.994 1.00 0.84 C ATOM 79 CG ARG A 15 -14.202 -1.161 5.116 1.00 0.83 C ATOM 80 CD ARG A 15 -14.606 -1.302 3.658 1.00 0.65 C ATOM 81 NE ARG A 15 -16.009 -0.938 3.451 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.822 -1.519 2.566 1.00 1.18 C ATOM 83 NH1 ARG A 15 -16.401 -2.537 1.825 1.00 1.85 N ATOM 84 NH2 ARG A 15 -18.071 -1.087 2.440 1.00 1.29 N ATOM 0 H ARG A 15 -12.381 -2.178 6.120 1.00 0.70 H new ATOM 0 HA ARG A 15 -14.381 -4.075 6.992 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -15.823 -2.477 5.572 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -15.039 -1.789 6.980 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -14.479 -0.169 5.474 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -13.118 -1.239 5.200 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -13.970 -0.668 3.040 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -14.444 -2.330 3.332 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.393 -0.187 4.024 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -15.447 -2.883 1.929 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -17.031 -2.973 1.152 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.404 -0.315 3.018 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -18.697 -1.527 1.766 1.00 1.29 H new ATOM 98 N GLY A 16 -13.424 -5.503 4.921 1.00 0.78 N ATOM 99 CA GLY A 16 -13.485 -6.405 3.791 1.00 0.88 C ATOM 100 C GLY A 16 -12.909 -5.771 2.550 1.00 0.76 C ATOM 101 O GLY A 16 -13.348 -6.050 1.432 1.00 1.05 O ATOM 0 H GLY A 16 -12.801 -5.793 5.675 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -12.937 -7.318 4.023 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.520 -6.692 3.608 1.00 0.88 H new ATOM 105 N VAL A 17 -11.942 -4.890 2.764 1.00 0.43 N ATOM 106 CA VAL A 17 -11.337 -4.129 1.676 1.00 0.29 C ATOM 107 C VAL A 17 -10.796 -4.992 0.564 1.00 0.25 C ATOM 108 O VAL A 17 -10.076 -5.967 0.780 1.00 0.33 O ATOM 109 CB VAL A 17 -10.227 -3.181 2.146 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.855 -1.882 2.579 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.414 -3.811 3.266 1.00 0.26 C ATOM 0 H VAL A 17 -11.557 -4.683 3.685 1.00 0.43 H new ATOM 0 HA VAL A 17 -12.166 -3.539 1.285 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.535 -2.987 1.327 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -10.077 -1.197 2.916 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.390 -1.439 1.739 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.553 -2.069 3.395 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.633 -3.119 3.582 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.067 -4.031 4.110 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -8.958 -4.735 2.909 1.00 0.26 H new ATOM 121 N ALA A 18 -11.160 -4.593 -0.630 1.00 0.25 N ATOM 122 CA ALA A 18 -10.676 -5.224 -1.831 1.00 0.27 C ATOM 123 C ALA A 18 -9.633 -4.336 -2.476 1.00 0.23 C ATOM 124 O ALA A 18 -8.905 -4.777 -3.368 1.00 0.25 O ATOM 125 CB ALA A 18 -11.819 -5.507 -2.794 1.00 0.35 C ATOM 0 H ALA A 18 -11.803 -3.818 -0.796 1.00 0.25 H new ATOM 0 HA ALA A 18 -10.221 -6.181 -1.574 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -11.428 -5.983 -3.693 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -12.541 -6.170 -2.317 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -12.308 -4.571 -3.063 1.00 0.35 H new ATOM 131 N LEU A 19 -9.578 -3.071 -2.011 1.00 0.21 N ATOM 132 CA LEU A 19 -8.576 -2.118 -2.465 1.00 0.20 C ATOM 133 C LEU A 19 -8.769 -1.871 -3.976 1.00 0.25 C ATOM 134 O LEU A 19 -9.693 -2.427 -4.571 1.00 0.49 O ATOM 135 CB LEU A 19 -7.217 -2.710 -2.069 1.00 0.20 C ATOM 136 CG LEU A 19 -5.958 -1.883 -2.247 1.00 0.28 C ATOM 137 CD1 LEU A 19 -5.478 -1.924 -3.662 1.00 0.99 C ATOM 138 CD2 LEU A 19 -6.159 -0.464 -1.775 1.00 1.14 C ATOM 0 H LEU A 19 -10.225 -2.696 -1.318 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.657 -1.132 -2.007 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -7.277 -2.990 -1.017 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -7.085 -3.631 -2.637 1.00 0.20 H new ATOM 0 HG LEU A 19 -5.182 -2.327 -1.623 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -4.574 -1.322 -3.757 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -5.259 -2.954 -3.942 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -6.250 -1.526 -4.320 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -5.237 0.101 -1.917 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -6.961 0.000 -2.349 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -6.424 -0.466 -0.718 1.00 1.14 H new ATOM 150 N THR A 20 -7.983 -1.005 -4.600 1.00 0.37 N ATOM 151 CA THR A 20 -8.003 -0.917 -6.047 1.00 0.37 C ATOM 152 C THR A 20 -7.400 -2.205 -6.646 1.00 0.35 C ATOM 153 O THR A 20 -6.970 -3.094 -5.909 1.00 0.44 O ATOM 154 CB THR A 20 -7.283 0.359 -6.582 1.00 0.48 C ATOM 155 OG1 THR A 20 -7.219 0.336 -8.014 1.00 0.88 O ATOM 156 CG2 THR A 20 -5.879 0.511 -6.009 1.00 0.45 C ATOM 0 H THR A 20 -7.337 -0.367 -4.136 1.00 0.37 H new ATOM 0 HA THR A 20 -9.041 -0.824 -6.367 1.00 0.37 H new ATOM 0 HB THR A 20 -7.872 1.216 -6.255 1.00 0.48 H new ATOM 0 HG1 THR A 20 -6.766 1.144 -8.334 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.418 1.413 -6.411 1.00 0.45 H new ATOM 0 HG22 THR A 20 -5.935 0.585 -4.923 1.00 0.45 H new ATOM 0 HG23 THR A 20 -5.278 -0.356 -6.283 1.00 0.45 H new ATOM 164 N ASP A 21 -7.381 -2.320 -7.958 1.00 0.35 N ATOM 165 CA ASP A 21 -6.984 -3.575 -8.598 1.00 0.37 C ATOM 166 C ASP A 21 -5.509 -3.898 -8.370 1.00 0.32 C ATOM 167 O ASP A 21 -5.172 -4.983 -7.891 1.00 0.37 O ATOM 168 CB ASP A 21 -7.274 -3.537 -10.100 1.00 0.44 C ATOM 169 CG ASP A 21 -7.022 -4.875 -10.767 1.00 1.28 C ATOM 170 OD1 ASP A 21 -5.858 -5.174 -11.112 1.00 2.15 O ATOM 171 OD2 ASP A 21 -7.990 -5.641 -10.956 1.00 1.65 O ATOM 0 H ASP A 21 -7.632 -1.572 -8.604 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.577 -4.363 -8.134 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -8.311 -3.243 -10.261 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -6.651 -2.776 -10.569 1.00 0.44 H new ATOM 176 N ASP A 22 -4.637 -2.955 -8.700 1.00 0.29 N ATOM 177 CA ASP A 22 -3.200 -3.213 -8.702 1.00 0.28 C ATOM 178 C ASP A 22 -2.635 -3.373 -7.295 1.00 0.22 C ATOM 179 O ASP A 22 -2.124 -4.437 -6.952 1.00 0.22 O ATOM 180 CB ASP A 22 -2.450 -2.094 -9.427 1.00 0.38 C ATOM 181 CG ASP A 22 -2.770 -2.032 -10.908 1.00 1.06 C ATOM 182 OD1 ASP A 22 -2.327 -2.932 -11.655 1.00 1.01 O ATOM 183 OD2 ASP A 22 -3.454 -1.079 -11.335 1.00 2.05 O ATOM 0 H ASP A 22 -4.897 -2.006 -8.969 1.00 0.29 H new ATOM 0 HA ASP A 22 -3.055 -4.155 -9.230 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -2.700 -1.138 -8.966 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -1.377 -2.239 -9.298 1.00 0.38 H new ATOM 188 N GLU A 23 -2.725 -2.311 -6.497 1.00 0.23 N ATOM 189 CA GLU A 23 -2.095 -2.267 -5.169 1.00 0.24 C ATOM 190 C GLU A 23 -2.371 -3.505 -4.315 1.00 0.17 C ATOM 191 O GLU A 23 -1.536 -3.888 -3.509 1.00 0.17 O ATOM 192 CB GLU A 23 -2.517 -1.036 -4.391 1.00 0.34 C ATOM 193 CG GLU A 23 -2.332 0.252 -5.162 1.00 0.60 C ATOM 194 CD GLU A 23 -1.000 0.315 -5.880 1.00 1.17 C ATOM 195 OE1 GLU A 23 0.043 0.345 -5.198 1.00 1.66 O ATOM 196 OE2 GLU A 23 -0.996 0.329 -7.124 1.00 2.01 O ATOM 0 H GLU A 23 -3.231 -1.461 -6.745 1.00 0.23 H new ATOM 0 HA GLU A 23 -1.025 -2.234 -5.372 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -3.565 -1.135 -4.109 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -1.941 -0.984 -3.467 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -3.138 0.355 -5.889 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -2.411 1.096 -4.477 1.00 0.60 H new ATOM 203 N TYR A 24 -3.543 -4.110 -4.460 1.00 0.13 N ATOM 204 CA TYR A 24 -3.885 -5.283 -3.665 1.00 0.12 C ATOM 205 C TYR A 24 -2.987 -6.460 -4.061 1.00 0.12 C ATOM 206 O TYR A 24 -2.303 -7.045 -3.223 1.00 0.14 O ATOM 207 CB TYR A 24 -5.376 -5.600 -3.853 1.00 0.12 C ATOM 208 CG TYR A 24 -5.939 -6.645 -2.901 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.740 -7.999 -3.144 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.691 -6.287 -1.776 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.260 -8.964 -2.305 1.00 0.17 C ATOM 212 CE2 TYR A 24 -7.219 -7.252 -0.939 1.00 0.14 C ATOM 213 CZ TYR A 24 -7.000 -8.585 -1.206 1.00 0.15 C ATOM 214 OH TYR A 24 -7.534 -9.542 -0.373 1.00 0.22 O ATOM 0 H TYR A 24 -4.267 -3.812 -5.114 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.713 -5.089 -2.606 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -5.945 -4.678 -3.734 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.533 -5.941 -4.876 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.166 -8.302 -4.007 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.861 -5.243 -1.559 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -6.088 -10.011 -2.509 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.802 -6.961 -0.078 1.00 0.14 H new ATOM 0 HH TYR A 24 -8.026 -9.106 0.354 1.00 0.22 H new ATOM 224 N ASP A 25 -2.997 -6.794 -5.344 1.00 0.14 N ATOM 225 CA ASP A 25 -2.039 -7.758 -5.899 1.00 0.18 C ATOM 226 C ASP A 25 -0.607 -7.370 -5.534 1.00 0.16 C ATOM 227 O ASP A 25 0.206 -8.204 -5.116 1.00 0.17 O ATOM 228 CB ASP A 25 -2.167 -7.847 -7.424 1.00 0.25 C ATOM 229 CG ASP A 25 -3.357 -8.669 -7.872 1.00 1.04 C ATOM 230 OD1 ASP A 25 -3.272 -9.912 -7.832 1.00 1.58 O ATOM 231 OD2 ASP A 25 -4.380 -8.078 -8.283 1.00 1.80 O ATOM 0 H ASP A 25 -3.655 -6.415 -6.025 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.269 -8.732 -5.467 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -2.252 -6.841 -7.835 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -1.256 -8.283 -7.834 1.00 0.25 H new ATOM 236 N GLU A 26 -0.309 -6.093 -5.676 1.00 0.15 N ATOM 237 CA GLU A 26 1.025 -5.582 -5.414 1.00 0.15 C ATOM 238 C GLU A 26 1.355 -5.595 -3.919 1.00 0.12 C ATOM 239 O GLU A 26 2.521 -5.537 -3.536 1.00 0.12 O ATOM 240 CB GLU A 26 1.151 -4.177 -5.981 1.00 0.22 C ATOM 241 CG GLU A 26 0.996 -4.115 -7.496 1.00 0.50 C ATOM 242 CD GLU A 26 2.059 -4.904 -8.237 1.00 0.65 C ATOM 243 OE1 GLU A 26 1.971 -6.150 -8.270 1.00 1.27 O ATOM 244 OE2 GLU A 26 2.979 -4.283 -8.812 1.00 0.59 O ATOM 0 H GLU A 26 -0.979 -5.384 -5.974 1.00 0.15 H new ATOM 0 HA GLU A 26 1.745 -6.237 -5.905 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.397 -3.539 -5.520 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.124 -3.769 -5.707 1.00 0.22 H new ATOM 0 HG2 GLU A 26 0.012 -4.496 -7.770 1.00 0.50 H new ATOM 0 HG3 GLU A 26 1.035 -3.074 -7.817 1.00 0.50 H new ATOM 251 N TRP A 27 0.329 -5.673 -3.079 1.00 0.11 N ATOM 252 CA TRP A 27 0.514 -5.833 -1.640 1.00 0.10 C ATOM 253 C TRP A 27 1.138 -7.178 -1.345 1.00 0.10 C ATOM 254 O TRP A 27 1.990 -7.303 -0.462 1.00 0.11 O ATOM 255 CB TRP A 27 -0.827 -5.694 -0.913 1.00 0.10 C ATOM 256 CG TRP A 27 -0.988 -6.579 0.294 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.407 -6.439 1.529 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.811 -7.747 0.373 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.838 -7.438 2.363 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.700 -8.250 1.677 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.640 -8.414 -0.534 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.387 -9.378 2.099 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.319 -9.541 -0.115 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.192 -10.011 1.195 1.00 0.16 C ATOM 0 H TRP A 27 -0.647 -5.628 -3.372 1.00 0.11 H new ATOM 0 HA TRP A 27 1.183 -5.051 -1.281 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -0.950 -4.656 -0.604 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.630 -5.914 -1.617 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.287 -5.658 1.803 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.561 -7.557 3.337 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.748 -8.053 -1.546 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.289 -9.744 3.110 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -3.957 -10.067 -0.810 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.740 -10.891 1.498 1.00 0.16 H new ATOM 275 N ARG A 28 0.712 -8.176 -2.099 1.00 0.12 N ATOM 276 CA ARG A 28 1.261 -9.506 -1.965 1.00 0.13 C ATOM 277 C ARG A 28 2.756 -9.462 -2.267 1.00 0.13 C ATOM 278 O ARG A 28 3.552 -10.192 -1.669 1.00 0.15 O ATOM 279 CB ARG A 28 0.533 -10.478 -2.898 1.00 0.16 C ATOM 280 CG ARG A 28 -0.980 -10.426 -2.761 1.00 0.19 C ATOM 281 CD ARG A 28 -1.641 -11.656 -3.360 1.00 0.53 C ATOM 282 NE ARG A 28 -1.246 -11.880 -4.752 1.00 1.32 N ATOM 283 CZ ARG A 28 -1.713 -12.878 -5.502 1.00 1.90 C ATOM 284 NH1 ARG A 28 -2.615 -13.718 -5.008 1.00 1.88 N ATOM 285 NH2 ARG A 28 -1.279 -13.038 -6.745 1.00 2.63 N ATOM 0 H ARG A 28 -0.014 -8.086 -2.810 1.00 0.12 H new ATOM 0 HA ARG A 28 1.120 -9.863 -0.945 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.805 -10.253 -3.929 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.875 -11.492 -2.692 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.247 -10.346 -1.707 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.360 -9.532 -3.255 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.379 -12.531 -2.766 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.724 -11.546 -3.306 1.00 0.53 H new ATOM 0 HE ARG A 28 -0.576 -11.236 -5.171 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -2.952 -13.600 -4.053 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -2.971 -14.481 -5.584 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -0.586 -12.396 -7.130 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -1.638 -13.803 -7.316 1.00 2.63 H new ATOM 299 N GLU A 29 3.136 -8.569 -3.176 1.00 0.13 N ATOM 300 CA GLU A 29 4.547 -8.338 -3.464 1.00 0.14 C ATOM 301 C GLU A 29 5.195 -7.470 -2.382 1.00 0.12 C ATOM 302 O GLU A 29 6.343 -7.691 -2.018 1.00 0.13 O ATOM 303 CB GLU A 29 4.733 -7.697 -4.839 1.00 0.17 C ATOM 304 CG GLU A 29 6.192 -7.594 -5.252 1.00 0.22 C ATOM 305 CD GLU A 29 6.363 -7.345 -6.732 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.906 -8.182 -7.535 1.00 0.84 O ATOM 307 OE2 GLU A 29 6.967 -6.320 -7.101 1.00 0.97 O ATOM 0 H GLU A 29 2.492 -7.997 -3.722 1.00 0.13 H new ATOM 0 HA GLU A 29 5.042 -9.309 -3.469 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.191 -8.281 -5.583 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.291 -6.700 -4.832 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.667 -6.787 -4.695 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.708 -8.515 -4.981 1.00 0.22 H new ATOM 314 N HIS A 30 4.470 -6.464 -1.895 1.00 0.12 N ATOM 315 CA HIS A 30 4.920 -5.663 -0.746 1.00 0.11 C ATOM 316 C HIS A 30 5.334 -6.570 0.405 1.00 0.12 C ATOM 317 O HIS A 30 6.337 -6.317 1.074 1.00 0.13 O ATOM 318 CB HIS A 30 3.817 -4.690 -0.287 1.00 0.11 C ATOM 319 CG HIS A 30 4.129 -3.922 0.979 1.00 0.11 C ATOM 320 ND1 HIS A 30 3.182 -3.649 1.947 1.00 0.11 N ATOM 321 CD2 HIS A 30 5.276 -3.345 1.417 1.00 0.14 C ATOM 322 CE1 HIS A 30 3.735 -2.939 2.919 1.00 0.11 C ATOM 323 NE2 HIS A 30 5.001 -2.745 2.621 1.00 0.13 N ATOM 0 H HIS A 30 3.567 -6.180 -2.275 1.00 0.12 H new ATOM 0 HA HIS A 30 5.784 -5.077 -1.060 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.625 -3.977 -1.089 1.00 0.11 H new ATOM 0 HB3 HIS A 30 2.896 -5.253 -0.135 1.00 0.11 H new ATOM 0 HD2 HIS A 30 6.230 -3.356 0.911 1.00 0.14 H new ATOM 0 HE1 HIS A 30 3.232 -2.581 3.805 1.00 0.11 H new ATOM 0 HE2 HIS A 30 5.671 -2.231 3.193 1.00 0.13 H new ATOM 332 N ASN A 31 4.551 -7.615 0.625 1.00 0.14 N ATOM 333 CA ASN A 31 4.857 -8.614 1.639 1.00 0.17 C ATOM 334 C ASN A 31 6.226 -9.220 1.379 1.00 0.16 C ATOM 335 O ASN A 31 7.068 -9.314 2.274 1.00 0.18 O ATOM 336 CB ASN A 31 3.788 -9.710 1.632 1.00 0.23 C ATOM 337 CG ASN A 31 4.009 -10.753 2.712 1.00 0.88 C ATOM 338 OD1 ASN A 31 3.568 -10.583 3.849 1.00 1.78 O ATOM 339 ND2 ASN A 31 4.665 -11.849 2.358 1.00 1.54 N ATOM 0 H ASN A 31 3.690 -7.795 0.109 1.00 0.14 H new ATOM 0 HA ASN A 31 4.865 -8.133 2.617 1.00 0.17 H new ATOM 0 HB2 ASN A 31 2.807 -9.255 1.768 1.00 0.23 H new ATOM 0 HB3 ASN A 31 3.781 -10.198 0.658 1.00 0.23 H new ATOM 0 HD21 ASN A 31 4.821 -12.592 3.039 1.00 1.54 H new ATOM 0 HD22 ASN A 31 5.014 -11.949 1.405 1.00 1.54 H new ATOM 346 N ALA A 32 6.437 -9.604 0.131 1.00 0.17 N ATOM 347 CA ALA A 32 7.684 -10.216 -0.297 1.00 0.18 C ATOM 348 C ALA A 32 8.854 -9.233 -0.269 1.00 0.16 C ATOM 349 O ALA A 32 9.824 -9.435 0.457 1.00 0.19 O ATOM 350 CB ALA A 32 7.518 -10.777 -1.692 1.00 0.19 C ATOM 0 H ALA A 32 5.748 -9.500 -0.614 1.00 0.17 H new ATOM 0 HA ALA A 32 7.917 -11.016 0.406 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.453 -11.236 -2.013 1.00 0.19 H new ATOM 0 HB2 ALA A 32 6.727 -11.527 -1.691 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.254 -9.973 -2.379 1.00 0.19 H new ATOM 356 N SER A 33 8.746 -8.170 -1.059 1.00 0.13 N ATOM 357 CA SER A 33 9.840 -7.219 -1.255 1.00 0.14 C ATOM 358 C SER A 33 10.336 -6.615 0.058 1.00 0.18 C ATOM 359 O SER A 33 11.545 -6.522 0.285 1.00 0.27 O ATOM 360 CB SER A 33 9.398 -6.104 -2.206 1.00 0.13 C ATOM 361 OG SER A 33 10.459 -5.207 -2.474 1.00 0.17 O ATOM 0 H SER A 33 7.900 -7.942 -1.582 1.00 0.13 H new ATOM 0 HA SER A 33 10.672 -7.773 -1.690 1.00 0.14 H new ATOM 0 HB2 SER A 33 9.042 -6.539 -3.140 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.561 -5.560 -1.768 1.00 0.13 H new ATOM 0 HG SER A 33 10.858 -5.423 -3.343 1.00 0.17 H new ATOM 367 N ARG A 34 9.417 -6.206 0.922 1.00 0.19 N ATOM 368 CA ARG A 34 9.801 -5.582 2.182 1.00 0.23 C ATOM 369 C ARG A 34 10.097 -6.626 3.248 1.00 0.26 C ATOM 370 O ARG A 34 10.464 -6.288 4.372 1.00 0.31 O ATOM 371 CB ARG A 34 8.734 -4.602 2.659 1.00 0.22 C ATOM 372 CG ARG A 34 8.745 -3.279 1.905 1.00 0.23 C ATOM 373 CD ARG A 34 10.098 -2.586 2.002 1.00 0.27 C ATOM 374 NE ARG A 34 10.549 -2.454 3.389 1.00 0.34 N ATOM 375 CZ ARG A 34 11.829 -2.383 3.761 1.00 0.71 C ATOM 376 NH1 ARG A 34 12.800 -2.437 2.854 1.00 1.04 N ATOM 377 NH2 ARG A 34 12.136 -2.263 5.049 1.00 0.86 N ATOM 0 H ARG A 34 8.411 -6.293 0.777 1.00 0.19 H new ATOM 0 HA ARG A 34 10.717 -5.019 2.004 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.753 -5.064 2.551 1.00 0.22 H new ATOM 0 HB3 ARG A 34 8.880 -4.407 3.721 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.501 -3.455 0.857 1.00 0.23 H new ATOM 0 HG3 ARG A 34 7.971 -2.625 2.307 1.00 0.23 H new ATOM 0 HD2 ARG A 34 10.836 -3.151 1.433 1.00 0.27 H new ATOM 0 HD3 ARG A 34 10.033 -1.598 1.547 1.00 0.27 H new ATOM 0 HE ARG A 34 9.838 -2.414 4.119 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.569 -2.533 1.865 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.775 -2.382 3.147 1.00 1.04 H new ATOM 0 HH21 ARG A 34 11.395 -2.226 5.749 1.00 0.86 H new ATOM 0 HH22 ARG A 34 13.113 -2.208 5.338 1.00 0.86 H new ATOM 391 N LYS A 35 9.919 -7.895 2.878 1.00 0.26 N ATOM 392 CA LYS A 35 10.292 -9.027 3.721 1.00 0.30 C ATOM 393 C LYS A 35 9.569 -8.992 5.059 1.00 0.34 C ATOM 394 O LYS A 35 10.093 -9.442 6.079 1.00 0.58 O ATOM 395 CB LYS A 35 11.803 -9.067 3.927 1.00 0.33 C ATOM 396 CG LYS A 35 12.565 -9.348 2.647 1.00 0.54 C ATOM 397 CD LYS A 35 12.293 -10.750 2.128 1.00 1.10 C ATOM 398 CE LYS A 35 13.084 -11.041 0.864 1.00 0.95 C ATOM 399 NZ LYS A 35 14.550 -10.968 1.102 1.00 1.27 N ATOM 0 H LYS A 35 9.511 -8.165 1.983 1.00 0.26 H new ATOM 0 HA LYS A 35 9.986 -9.937 3.206 1.00 0.30 H new ATOM 0 HB2 LYS A 35 12.134 -8.114 4.339 1.00 0.33 H new ATOM 0 HB3 LYS A 35 12.044 -9.834 4.663 1.00 0.33 H new ATOM 0 HG2 LYS A 35 12.284 -8.618 1.888 1.00 0.54 H new ATOM 0 HG3 LYS A 35 13.633 -9.227 2.825 1.00 0.54 H new ATOM 0 HD2 LYS A 35 12.551 -11.479 2.896 1.00 1.10 H new ATOM 0 HD3 LYS A 35 11.228 -10.864 1.926 1.00 1.10 H new ATOM 0 HE2 LYS A 35 12.825 -12.033 0.493 1.00 0.95 H new ATOM 0 HE3 LYS A 35 12.806 -10.328 0.088 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 15.053 -11.412 0.307 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 14.839 -9.972 1.183 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 14.784 -11.469 1.983 1.00 1.27 H new ATOM 413 N LEU A 36 8.363 -8.457 5.047 1.00 0.26 N ATOM 414 CA LEU A 36 7.560 -8.336 6.243 1.00 0.31 C ATOM 415 C LEU A 36 6.388 -9.301 6.192 1.00 0.34 C ATOM 416 O LEU A 36 6.321 -10.173 5.323 1.00 0.36 O ATOM 417 CB LEU A 36 7.067 -6.887 6.395 1.00 0.32 C ATOM 418 CG LEU A 36 6.824 -6.133 5.085 1.00 0.26 C ATOM 419 CD1 LEU A 36 5.653 -6.725 4.335 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.574 -4.666 5.356 1.00 0.30 C ATOM 0 H LEU A 36 7.914 -8.095 4.206 1.00 0.26 H new ATOM 0 HA LEU A 36 8.170 -8.590 7.110 1.00 0.31 H new ATOM 0 HB2 LEU A 36 6.139 -6.895 6.967 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.798 -6.332 6.983 1.00 0.32 H new ATOM 0 HG LEU A 36 7.718 -6.231 4.469 1.00 0.26 H new ATOM 0 HD11 LEU A 36 5.499 -6.174 3.408 1.00 0.26 H new ATOM 0 HD12 LEU A 36 5.859 -7.771 4.106 1.00 0.26 H new ATOM 0 HD13 LEU A 36 4.756 -6.658 4.950 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.403 -4.146 4.413 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.697 -4.558 5.994 1.00 0.30 H new ATOM 0 HD23 LEU A 36 7.442 -4.235 5.856 1.00 0.30 H new ATOM 432 N ASP A 37 5.470 -9.128 7.116 1.00 0.41 N ATOM 433 CA ASP A 37 4.285 -9.961 7.196 1.00 0.47 C ATOM 434 C ASP A 37 3.106 -9.096 7.573 1.00 0.51 C ATOM 435 O ASP A 37 2.967 -8.689 8.726 1.00 1.00 O ATOM 436 CB ASP A 37 4.464 -11.080 8.227 1.00 0.54 C ATOM 437 CG ASP A 37 3.255 -11.993 8.305 1.00 0.68 C ATOM 438 OD1 ASP A 37 3.155 -12.927 7.483 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.394 -11.788 9.189 1.00 0.85 O ATOM 0 H ASP A 37 5.521 -8.406 7.835 1.00 0.41 H new ATOM 0 HA ASP A 37 4.114 -10.427 6.226 1.00 0.47 H new ATOM 0 HB2 ASP A 37 5.345 -11.669 7.971 1.00 0.54 H new ATOM 0 HB3 ASP A 37 4.648 -10.641 9.207 1.00 0.54 H new ATOM 444 N LEU A 38 2.280 -8.784 6.598 1.00 0.26 N ATOM 445 CA LEU A 38 1.158 -7.902 6.828 1.00 0.26 C ATOM 446 C LEU A 38 -0.081 -8.419 6.144 1.00 0.26 C ATOM 447 O LEU A 38 -0.017 -9.236 5.225 1.00 0.32 O ATOM 448 CB LEU A 38 1.449 -6.484 6.322 1.00 0.32 C ATOM 449 CG LEU A 38 1.261 -6.240 4.843 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.572 -4.793 4.537 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.128 -7.166 3.999 1.00 0.34 C ATOM 0 H LEU A 38 2.364 -9.127 5.641 1.00 0.26 H new ATOM 0 HA LEU A 38 0.994 -7.869 7.905 1.00 0.26 H new ATOM 0 HB2 LEU A 38 0.808 -5.790 6.866 1.00 0.32 H new ATOM 0 HB3 LEU A 38 2.478 -6.235 6.580 1.00 0.32 H new ATOM 0 HG LEU A 38 0.224 -6.457 4.586 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.438 -4.610 3.471 1.00 0.26 H new ATOM 0 HD12 LEU A 38 0.899 -4.149 5.103 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.603 -4.576 4.816 1.00 0.26 H new ATOM 0 HD21 LEU A 38 1.962 -6.957 2.942 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.178 -7.002 4.241 1.00 0.34 H new ATOM 0 HD23 LEU A 38 1.865 -8.203 4.209 1.00 0.34 H new ATOM 463 N SER A 39 -1.200 -7.920 6.591 1.00 0.22 N ATOM 464 CA SER A 39 -2.450 -8.168 5.924 1.00 0.21 C ATOM 465 C SER A 39 -2.804 -6.929 5.131 1.00 0.17 C ATOM 466 O SER A 39 -2.334 -5.839 5.465 1.00 0.25 O ATOM 467 CB SER A 39 -3.534 -8.514 6.935 1.00 0.29 C ATOM 468 OG SER A 39 -3.089 -9.540 7.808 1.00 0.64 O ATOM 0 H SER A 39 -1.273 -7.334 7.422 1.00 0.22 H new ATOM 0 HA SER A 39 -2.364 -9.020 5.250 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.799 -7.627 7.511 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.436 -8.837 6.414 1.00 0.29 H new ATOM 0 HG SER A 39 -3.796 -9.750 8.453 1.00 0.64 H new ATOM 474 N VAL A 40 -3.581 -7.097 4.069 1.00 0.18 N ATOM 475 CA VAL A 40 -3.849 -6.021 3.125 1.00 0.15 C ATOM 476 C VAL A 40 -4.182 -4.705 3.803 1.00 0.15 C ATOM 477 O VAL A 40 -3.720 -3.665 3.360 1.00 0.13 O ATOM 478 CB VAL A 40 -4.969 -6.418 2.134 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.340 -5.875 2.526 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.588 -5.974 0.750 1.00 0.17 C ATOM 0 H VAL A 40 -4.041 -7.978 3.839 1.00 0.18 H new ATOM 0 HA VAL A 40 -2.923 -5.865 2.571 1.00 0.15 H new ATOM 0 HB VAL A 40 -5.063 -7.504 2.162 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.080 -6.189 1.790 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.617 -6.261 3.507 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.304 -4.786 2.562 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.375 -6.252 0.049 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.457 -4.892 0.738 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.655 -6.455 0.457 1.00 0.17 H new ATOM 490 N GLU A 41 -4.946 -4.760 4.882 1.00 0.17 N ATOM 491 CA GLU A 41 -5.338 -3.556 5.597 1.00 0.17 C ATOM 492 C GLU A 41 -4.132 -2.662 5.870 1.00 0.14 C ATOM 493 O GLU A 41 -4.122 -1.498 5.485 1.00 0.14 O ATOM 494 CB GLU A 41 -6.010 -3.916 6.916 1.00 0.24 C ATOM 495 CG GLU A 41 -7.164 -4.889 6.775 1.00 0.30 C ATOM 496 CD GLU A 41 -7.549 -5.509 8.100 1.00 0.46 C ATOM 497 OE1 GLU A 41 -8.209 -4.827 8.906 1.00 0.82 O ATOM 498 OE2 GLU A 41 -7.210 -6.687 8.332 1.00 0.65 O ATOM 0 H GLU A 41 -5.307 -5.626 5.282 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.042 -3.012 4.968 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.265 -4.346 7.586 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.374 -3.003 7.388 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -8.025 -4.371 6.354 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -6.890 -5.676 6.072 1.00 0.30 H new ATOM 505 N ASP A 42 -3.113 -3.218 6.517 1.00 0.15 N ATOM 506 CA ASP A 42 -1.910 -2.468 6.845 1.00 0.16 C ATOM 507 C ASP A 42 -1.255 -1.896 5.596 1.00 0.13 C ATOM 508 O ASP A 42 -0.691 -0.802 5.634 1.00 0.16 O ATOM 509 CB ASP A 42 -0.921 -3.356 7.600 1.00 0.23 C ATOM 510 CG ASP A 42 -1.430 -3.750 8.970 1.00 0.43 C ATOM 511 OD1 ASP A 42 -1.170 -3.013 9.945 1.00 0.66 O ATOM 512 OD2 ASP A 42 -2.092 -4.800 9.081 1.00 0.57 O ATOM 0 H ASP A 42 -3.099 -4.190 6.825 1.00 0.15 H new ATOM 0 HA ASP A 42 -2.200 -1.634 7.484 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.725 -4.255 7.016 1.00 0.23 H new ATOM 0 HB3 ASP A 42 0.028 -2.831 7.705 1.00 0.23 H new ATOM 517 N PHE A 43 -1.337 -2.626 4.486 1.00 0.11 N ATOM 518 CA PHE A 43 -0.864 -2.102 3.213 1.00 0.10 C ATOM 519 C PHE A 43 -1.695 -0.895 2.833 1.00 0.08 C ATOM 520 O PHE A 43 -1.170 0.176 2.521 1.00 0.09 O ATOM 521 CB PHE A 43 -0.962 -3.138 2.085 1.00 0.12 C ATOM 522 CG PHE A 43 -0.633 -2.578 0.709 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.521 -1.744 0.054 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.564 -2.896 0.067 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.225 -1.239 -1.201 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.861 -2.403 -1.181 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.027 -1.531 -1.802 1.00 0.17 C ATOM 0 H PHE A 43 -1.722 -3.570 4.444 1.00 0.11 H new ATOM 0 HA PHE A 43 0.186 -1.836 3.338 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.285 -3.964 2.303 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -1.971 -3.549 2.068 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.456 -1.484 0.527 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.273 -3.544 0.561 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -1.942 -0.611 -1.710 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.777 -2.690 -1.676 1.00 0.13 H new ATOM 0 HZ PHE A 43 0.226 -1.086 -2.753 1.00 0.17 H new ATOM 537 N LEU A 44 -3.006 -1.108 2.833 1.00 0.09 N ATOM 538 CA LEU A 44 -3.964 -0.109 2.396 1.00 0.11 C ATOM 539 C LEU A 44 -3.795 1.157 3.202 1.00 0.11 C ATOM 540 O LEU A 44 -4.042 2.238 2.698 1.00 0.14 O ATOM 541 CB LEU A 44 -5.404 -0.644 2.515 1.00 0.13 C ATOM 542 CG LEU A 44 -5.625 -2.054 1.966 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.058 -2.253 1.548 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.703 -2.360 0.809 1.00 0.15 C ATOM 0 H LEU A 44 -3.432 -1.983 3.138 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.777 0.118 1.346 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.693 -0.632 3.566 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.073 0.040 1.993 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.393 -2.748 2.774 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.187 -3.264 1.161 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.712 -2.107 2.408 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.314 -1.532 0.771 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -4.894 -3.371 0.450 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -4.882 -1.649 0.003 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.667 -2.281 1.139 1.00 0.15 H new ATOM 556 N MET A 45 -3.358 1.001 4.445 1.00 0.12 N ATOM 557 CA MET A 45 -3.029 2.140 5.306 1.00 0.14 C ATOM 558 C MET A 45 -1.828 2.898 4.753 1.00 0.11 C ATOM 559 O MET A 45 -1.910 4.093 4.481 1.00 0.12 O ATOM 560 CB MET A 45 -2.697 1.679 6.727 1.00 0.20 C ATOM 561 CG MET A 45 -3.756 0.801 7.357 1.00 0.32 C ATOM 562 SD MET A 45 -3.358 0.335 9.052 1.00 0.55 S ATOM 563 CE MET A 45 -3.415 1.927 9.863 1.00 1.27 C ATOM 0 H MET A 45 -3.221 0.092 4.886 1.00 0.12 H new ATOM 0 HA MET A 45 -3.903 2.791 5.331 1.00 0.14 H new ATOM 0 HB2 MET A 45 -1.753 1.134 6.709 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.547 2.556 7.356 1.00 0.20 H new ATOM 0 HG2 MET A 45 -4.711 1.326 7.344 1.00 0.32 H new ATOM 0 HG3 MET A 45 -3.879 -0.100 6.756 1.00 0.32 H new ATOM 0 HE1 MET A 45 -2.438 2.153 10.289 1.00 1.27 H new ATOM 0 HE2 MET A 45 -3.682 2.696 9.138 1.00 1.27 H new ATOM 0 HE3 MET A 45 -4.161 1.904 10.658 1.00 1.27 H new ATOM 573 N LEU A 46 -0.712 2.188 4.606 1.00 0.10 N ATOM 574 CA LEU A 46 0.520 2.764 4.064 1.00 0.11 C ATOM 575 C LEU A 46 0.253 3.493 2.754 1.00 0.12 C ATOM 576 O LEU A 46 0.582 4.671 2.602 1.00 0.14 O ATOM 577 CB LEU A 46 1.566 1.669 3.826 1.00 0.12 C ATOM 578 CG LEU A 46 1.867 0.765 5.020 1.00 0.12 C ATOM 579 CD1 LEU A 46 3.074 -0.108 4.738 1.00 0.14 C ATOM 580 CD2 LEU A 46 2.094 1.590 6.269 1.00 0.12 C ATOM 0 H LEU A 46 -0.634 1.202 4.857 1.00 0.10 H new ATOM 0 HA LEU A 46 0.899 3.477 4.796 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.229 1.045 2.998 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.495 2.143 3.510 1.00 0.12 H new ATOM 0 HG LEU A 46 1.004 0.119 5.184 1.00 0.12 H new ATOM 0 HD11 LEU A 46 3.272 -0.745 5.600 1.00 0.14 H new ATOM 0 HD12 LEU A 46 2.877 -0.730 3.865 1.00 0.14 H new ATOM 0 HD13 LEU A 46 3.942 0.522 4.545 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.307 0.928 7.108 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.938 2.261 6.113 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.200 2.175 6.486 1.00 0.12 H new ATOM 592 N ARG A 47 -0.351 2.779 1.818 1.00 0.12 N ATOM 593 CA ARG A 47 -0.717 3.345 0.530 1.00 0.15 C ATOM 594 C ARG A 47 -1.659 4.534 0.708 1.00 0.15 C ATOM 595 O ARG A 47 -1.439 5.593 0.125 1.00 0.20 O ATOM 596 CB ARG A 47 -1.366 2.267 -0.339 1.00 0.25 C ATOM 597 CG ARG A 47 -2.254 2.815 -1.437 1.00 0.91 C ATOM 598 CD ARG A 47 -3.536 2.022 -1.562 1.00 0.40 C ATOM 599 NE ARG A 47 -4.405 2.575 -2.598 1.00 1.16 N ATOM 600 CZ ARG A 47 -5.710 2.805 -2.449 1.00 1.30 C ATOM 601 NH1 ARG A 47 -6.318 2.556 -1.298 1.00 1.51 N ATOM 602 NH2 ARG A 47 -6.406 3.298 -3.457 1.00 2.08 N ATOM 0 H ARG A 47 -0.600 1.796 1.929 1.00 0.12 H new ATOM 0 HA ARG A 47 0.184 3.706 0.034 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -0.583 1.657 -0.789 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -1.957 1.608 0.297 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.490 3.859 -1.229 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -1.717 2.793 -2.385 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.302 0.984 -1.797 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -4.061 2.022 -0.607 1.00 0.40 H new ATOM 0 HE ARG A 47 -3.984 2.801 -3.499 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -5.787 2.183 -0.511 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -7.317 2.737 -1.199 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -5.945 3.501 -4.344 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -7.405 3.476 -3.349 1.00 2.08 H new ATOM 616 N HIS A 48 -2.729 4.318 1.476 1.00 0.14 N ATOM 617 CA HIS A 48 -3.664 5.382 1.851 1.00 0.15 C ATOM 618 C HIS A 48 -2.933 6.658 2.201 1.00 0.17 C ATOM 619 O HIS A 48 -3.053 7.639 1.497 1.00 0.20 O ATOM 620 CB HIS A 48 -4.518 4.960 3.045 1.00 0.18 C ATOM 621 CG HIS A 48 -5.931 4.615 2.704 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.906 4.416 3.655 1.00 0.41 N ATOM 623 CD2 HIS A 48 -6.518 4.382 1.514 1.00 0.21 C ATOM 624 CE1 HIS A 48 -8.030 4.067 3.063 1.00 0.47 C ATOM 625 NE2 HIS A 48 -7.825 4.034 1.759 1.00 0.31 N ATOM 0 H HIS A 48 -2.972 3.403 1.855 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.305 5.562 0.988 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -4.052 4.098 3.523 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -4.521 5.767 3.777 1.00 0.18 H new ATOM 0 HD2 HIS A 48 -6.048 4.455 0.545 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -8.962 3.845 3.561 1.00 0.47 H new ATOM 0 HE2 HIS A 48 -8.520 3.791 1.053 1.00 0.31 H new ATOM 634 N ARG A 49 -2.119 6.612 3.240 1.00 0.17 N ATOM 635 CA ARG A 49 -1.526 7.823 3.783 1.00 0.18 C ATOM 636 C ARG A 49 -0.733 8.569 2.714 1.00 0.22 C ATOM 637 O ARG A 49 -0.817 9.788 2.608 1.00 0.28 O ATOM 638 CB ARG A 49 -0.645 7.490 4.964 1.00 0.16 C ATOM 639 CG ARG A 49 -1.356 6.653 6.005 1.00 0.17 C ATOM 640 CD ARG A 49 -0.588 6.661 7.296 1.00 0.17 C ATOM 641 NE ARG A 49 -0.749 5.421 8.055 1.00 0.29 N ATOM 642 CZ ARG A 49 -0.999 5.375 9.367 1.00 0.52 C ATOM 643 NH1 ARG A 49 -1.230 6.490 10.047 1.00 0.69 N ATOM 644 NH2 ARG A 49 -1.042 4.209 9.993 1.00 0.68 N ATOM 0 H ARG A 49 -1.854 5.754 3.724 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.330 8.476 4.121 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.238 6.955 4.614 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.296 8.415 5.424 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.361 7.042 6.170 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.465 5.630 5.646 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.470 6.818 7.084 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -0.919 7.501 7.906 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.665 4.537 7.552 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -1.218 7.391 9.569 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -1.420 6.447 11.048 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -0.884 3.345 9.474 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -1.233 4.175 10.994 1.00 0.68 H new ATOM 658 N ALA A 50 0.017 7.817 1.920 1.00 0.24 N ATOM 659 CA ALA A 50 0.757 8.383 0.799 1.00 0.31 C ATOM 660 C ALA A 50 -0.195 9.020 -0.217 1.00 0.35 C ATOM 661 O ALA A 50 -0.060 10.196 -0.555 1.00 0.42 O ATOM 662 CB ALA A 50 1.616 7.313 0.137 1.00 0.34 C ATOM 0 H ALA A 50 0.130 6.809 2.032 1.00 0.24 H new ATOM 0 HA ALA A 50 1.413 9.165 1.181 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.163 7.751 -0.698 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.323 6.913 0.864 1.00 0.34 H new ATOM 0 HB3 ALA A 50 0.978 6.509 -0.229 1.00 0.34 H new ATOM 668 N ALA A 51 -1.153 8.232 -0.702 1.00 0.34 N ATOM 669 CA ALA A 51 -2.152 8.702 -1.650 1.00 0.43 C ATOM 670 C ALA A 51 -2.951 9.891 -1.120 1.00 0.41 C ATOM 671 O ALA A 51 -3.234 10.838 -1.856 1.00 0.47 O ATOM 672 CB ALA A 51 -3.092 7.557 -1.995 1.00 0.52 C ATOM 0 H ALA A 51 -1.255 7.250 -0.446 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.627 9.045 -2.541 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.843 7.904 -2.705 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.523 6.740 -2.439 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.585 7.205 -1.089 1.00 0.52 H new ATOM 678 N LEU A 52 -3.308 9.840 0.151 1.00 0.36 N ATOM 679 CA LEU A 52 -4.171 10.845 0.746 1.00 0.39 C ATOM 680 C LEU A 52 -3.360 12.071 1.164 1.00 0.40 C ATOM 681 O LEU A 52 -3.382 13.093 0.475 1.00 0.46 O ATOM 682 CB LEU A 52 -4.932 10.252 1.937 1.00 0.39 C ATOM 683 CG LEU A 52 -5.478 8.842 1.709 1.00 0.36 C ATOM 684 CD1 LEU A 52 -6.132 8.296 2.961 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.441 8.823 0.544 1.00 0.43 C ATOM 0 H LEU A 52 -3.011 9.107 0.795 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.900 11.166 0.002 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -4.269 10.235 2.802 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.763 10.913 2.185 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.636 8.193 1.466 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.510 7.292 2.766 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.399 8.258 3.767 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -6.958 8.945 3.252 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.817 7.810 0.399 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -7.275 9.494 0.750 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.926 9.151 -0.359 1.00 0.43 H new ATOM 697 N GLY A 53 -2.641 11.979 2.283 1.00 0.36 N ATOM 698 CA GLY A 53 -1.759 13.066 2.666 1.00 0.37 C ATOM 699 C GLY A 53 -1.112 12.887 4.032 1.00 0.36 C ATOM 700 O GLY A 53 -0.576 13.845 4.592 1.00 0.55 O ATOM 0 H GLY A 53 -2.654 11.183 2.921 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -0.976 13.166 1.915 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -2.325 13.998 2.663 1.00 0.37 H new ATOM 704 N ALA A 54 -1.134 11.675 4.570 1.00 0.30 N ATOM 705 CA ALA A 54 -0.548 11.416 5.879 1.00 0.27 C ATOM 706 C ALA A 54 0.879 10.898 5.749 1.00 0.23 C ATOM 707 O ALA A 54 1.170 10.025 4.934 1.00 0.24 O ATOM 708 CB ALA A 54 -1.405 10.443 6.672 1.00 0.29 C ATOM 0 H ALA A 54 -1.550 10.858 4.122 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.513 12.360 6.422 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -0.948 10.265 7.645 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.401 10.865 6.811 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.482 9.501 6.130 1.00 0.29 H new ATOM 714 N ASP A 55 1.766 11.452 6.559 1.00 0.24 N ATOM 715 CA ASP A 55 3.177 11.097 6.521 1.00 0.24 C ATOM 716 C ASP A 55 3.581 10.304 7.751 1.00 0.21 C ATOM 717 O ASP A 55 4.585 10.600 8.402 1.00 0.25 O ATOM 718 CB ASP A 55 4.059 12.343 6.389 1.00 0.33 C ATOM 719 CG ASP A 55 4.007 12.951 5.003 1.00 1.21 C ATOM 720 OD1 ASP A 55 4.555 12.345 4.059 1.00 1.93 O ATOM 721 OD2 ASP A 55 3.419 14.044 4.849 1.00 1.37 O ATOM 0 H ASP A 55 1.531 12.157 7.258 1.00 0.24 H new ATOM 0 HA ASP A 55 3.327 10.470 5.642 1.00 0.24 H new ATOM 0 HB2 ASP A 55 3.742 13.087 7.120 1.00 0.33 H new ATOM 0 HB3 ASP A 55 5.090 12.081 6.628 1.00 0.33 H new ATOM 726 N ASP A 56 2.785 9.303 8.070 1.00 0.19 N ATOM 727 CA ASP A 56 3.163 8.324 9.091 1.00 0.22 C ATOM 728 C ASP A 56 4.302 7.465 8.557 1.00 0.17 C ATOM 729 O ASP A 56 4.171 6.874 7.496 1.00 0.21 O ATOM 730 CB ASP A 56 1.983 7.433 9.467 1.00 0.30 C ATOM 731 CG ASP A 56 2.363 6.357 10.465 1.00 0.65 C ATOM 732 OD1 ASP A 56 2.274 6.611 11.683 1.00 0.86 O ATOM 733 OD2 ASP A 56 2.753 5.249 10.035 1.00 0.93 O ATOM 0 H ASP A 56 1.873 9.139 7.643 1.00 0.19 H new ATOM 0 HA ASP A 56 3.480 8.859 9.986 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.187 8.048 9.886 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.584 6.965 8.567 1.00 0.30 H new ATOM 738 N ASN A 57 5.424 7.453 9.272 1.00 0.23 N ATOM 739 CA ASN A 57 6.649 6.788 8.826 1.00 0.20 C ATOM 740 C ASN A 57 6.455 5.450 8.101 1.00 0.17 C ATOM 741 O ASN A 57 7.119 5.217 7.096 1.00 0.18 O ATOM 742 CB ASN A 57 7.611 6.591 9.984 1.00 0.25 C ATOM 743 CG ASN A 57 7.066 5.700 11.084 1.00 0.35 C ATOM 744 OD1 ASN A 57 6.380 6.163 11.997 1.00 0.70 O ATOM 745 ND2 ASN A 57 7.389 4.421 11.019 1.00 0.47 N ATOM 0 H ASN A 57 5.511 7.906 10.182 1.00 0.23 H new ATOM 0 HA ASN A 57 7.061 7.471 8.083 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.538 6.160 9.606 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.861 7.564 10.407 1.00 0.25 H new ATOM 0 HD21 ASN A 57 7.068 3.777 11.742 1.00 0.47 H new ATOM 0 HD22 ASN A 57 7.959 4.078 10.246 1.00 0.47 H new ATOM 752 N ASP A 58 5.569 4.574 8.572 1.00 0.18 N ATOM 753 CA ASP A 58 5.399 3.274 7.910 1.00 0.19 C ATOM 754 C ASP A 58 4.925 3.497 6.489 1.00 0.16 C ATOM 755 O ASP A 58 5.357 2.826 5.555 1.00 0.19 O ATOM 756 CB ASP A 58 4.406 2.372 8.645 1.00 0.22 C ATOM 757 CG ASP A 58 4.971 1.748 9.903 1.00 1.28 C ATOM 758 OD1 ASP A 58 5.974 1.005 9.815 1.00 2.31 O ATOM 759 OD2 ASP A 58 4.405 1.983 10.992 1.00 1.35 O ATOM 0 H ASP A 58 4.972 4.729 9.385 1.00 0.18 H new ATOM 0 HA ASP A 58 6.365 2.769 7.918 1.00 0.19 H new ATOM 0 HB2 ASP A 58 3.522 2.954 8.904 1.00 0.22 H new ATOM 0 HB3 ASP A 58 4.080 1.580 7.971 1.00 0.22 H new ATOM 764 N ALA A 59 4.057 4.479 6.350 1.00 0.13 N ATOM 765 CA ALA A 59 3.528 4.868 5.063 1.00 0.11 C ATOM 766 C ALA A 59 4.574 5.586 4.227 1.00 0.12 C ATOM 767 O ALA A 59 4.593 5.453 3.005 1.00 0.13 O ATOM 768 CB ALA A 59 2.318 5.756 5.236 1.00 0.10 C ATOM 0 H ALA A 59 3.699 5.030 7.130 1.00 0.13 H new ATOM 0 HA ALA A 59 3.236 3.958 4.539 1.00 0.11 H new ATOM 0 HB1 ALA A 59 1.932 6.040 4.257 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.547 5.218 5.788 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.600 6.652 5.788 1.00 0.10 H new ATOM 774 N VAL A 60 5.457 6.343 4.874 1.00 0.14 N ATOM 775 CA VAL A 60 6.434 7.118 4.126 1.00 0.17 C ATOM 776 C VAL A 60 7.546 6.212 3.625 1.00 0.18 C ATOM 777 O VAL A 60 8.068 6.405 2.529 1.00 0.20 O ATOM 778 CB VAL A 60 7.044 8.293 4.927 1.00 0.21 C ATOM 779 CG1 VAL A 60 5.986 8.999 5.749 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.210 7.853 5.793 1.00 0.25 C ATOM 0 H VAL A 60 5.514 6.434 5.888 1.00 0.14 H new ATOM 0 HA VAL A 60 5.893 7.559 3.289 1.00 0.17 H new ATOM 0 HB VAL A 60 7.439 9.003 4.201 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.443 9.820 6.302 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.214 9.392 5.088 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.539 8.294 6.450 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.605 8.712 6.336 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.871 7.099 6.504 1.00 0.25 H new ATOM 0 HG23 VAL A 60 8.993 7.431 5.162 1.00 0.25 H new ATOM 790 N LYS A 61 7.914 5.228 4.439 1.00 0.19 N ATOM 791 CA LYS A 61 8.883 4.236 4.040 1.00 0.22 C ATOM 792 C LYS A 61 8.274 3.308 3.004 1.00 0.20 C ATOM 793 O LYS A 61 8.972 2.792 2.131 1.00 0.28 O ATOM 794 CB LYS A 61 9.332 3.478 5.272 1.00 0.29 C ATOM 795 CG LYS A 61 9.976 4.391 6.302 1.00 0.37 C ATOM 796 CD LYS A 61 9.898 3.801 7.699 1.00 0.49 C ATOM 797 CE LYS A 61 10.218 2.323 7.689 1.00 1.13 C ATOM 798 NZ LYS A 61 11.638 2.050 7.336 1.00 1.71 N ATOM 0 H LYS A 61 7.548 5.103 5.383 1.00 0.19 H new ATOM 0 HA LYS A 61 9.752 4.711 3.584 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.475 2.975 5.720 1.00 0.29 H new ATOM 0 HB3 LYS A 61 10.041 2.703 4.982 1.00 0.29 H new ATOM 0 HG2 LYS A 61 11.019 4.561 6.036 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.481 5.362 6.288 1.00 0.37 H new ATOM 0 HD2 LYS A 61 10.595 4.322 8.356 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.899 3.956 8.107 1.00 0.49 H new ATOM 0 HE2 LYS A 61 10.004 1.901 8.671 1.00 1.13 H new ATOM 0 HE3 LYS A 61 9.566 1.818 6.976 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 11.806 1.024 7.343 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 11.839 2.427 6.388 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 12.263 2.508 8.030 1.00 1.71 H new ATOM 812 N PHE A 62 6.963 3.114 3.104 1.00 0.14 N ATOM 813 CA PHE A 62 6.217 2.418 2.074 1.00 0.13 C ATOM 814 C PHE A 62 6.357 3.177 0.775 1.00 0.13 C ATOM 815 O PHE A 62 6.802 2.632 -0.223 1.00 0.15 O ATOM 816 CB PHE A 62 4.740 2.319 2.453 1.00 0.14 C ATOM 817 CG PHE A 62 3.872 1.732 1.374 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.662 0.362 1.294 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.267 2.552 0.442 1.00 0.15 C ATOM 820 CE1 PHE A 62 2.864 -0.173 0.305 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.468 2.022 -0.549 1.00 0.16 C ATOM 822 CZ PHE A 62 2.277 0.640 -0.616 1.00 0.17 C ATOM 0 H PHE A 62 6.398 3.432 3.892 1.00 0.14 H new ATOM 0 HA PHE A 62 6.613 1.408 1.965 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.646 1.711 3.353 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.371 3.314 2.701 1.00 0.14 H new ATOM 0 HD1 PHE A 62 4.129 -0.292 2.015 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.421 3.620 0.490 1.00 0.15 H new ATOM 0 HE1 PHE A 62 2.704 -1.240 0.261 1.00 0.18 H new ATOM 0 HE2 PHE A 62 1.993 2.672 -1.269 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.664 0.217 -1.398 1.00 0.17 H new ATOM 832 N ARG A 63 5.956 4.442 0.809 1.00 0.12 N ATOM 833 CA ARG A 63 6.102 5.345 -0.319 1.00 0.15 C ATOM 834 C ARG A 63 7.514 5.282 -0.888 1.00 0.14 C ATOM 835 O ARG A 63 7.698 4.954 -2.054 1.00 0.16 O ATOM 836 CB ARG A 63 5.750 6.765 0.156 1.00 0.21 C ATOM 837 CG ARG A 63 6.074 7.894 -0.815 1.00 0.42 C ATOM 838 CD ARG A 63 7.531 8.327 -0.707 1.00 0.39 C ATOM 839 NE ARG A 63 7.767 9.614 -1.342 1.00 0.76 N ATOM 840 CZ ARG A 63 8.962 10.197 -1.440 1.00 1.06 C ATOM 841 NH1 ARG A 63 10.040 9.612 -0.928 1.00 1.44 N ATOM 842 NH2 ARG A 63 9.076 11.368 -2.052 1.00 1.37 N ATOM 0 H ARG A 63 5.519 4.869 1.625 1.00 0.12 H new ATOM 0 HA ARG A 63 5.427 5.051 -1.123 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.683 6.798 0.378 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.276 6.955 1.091 1.00 0.21 H new ATOM 0 HG2 ARG A 63 5.865 7.569 -1.834 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.425 8.746 -0.613 1.00 0.42 H new ATOM 0 HD2 ARG A 63 7.815 8.384 0.344 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.168 7.573 -1.169 1.00 0.39 H new ATOM 0 HE ARG A 63 6.965 10.103 -1.739 1.00 0.76 H new ATOM 0 HH11 ARG A 63 9.956 8.711 -0.457 1.00 1.44 H new ATOM 0 HH12 ARG A 63 10.951 10.064 -1.007 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.251 11.820 -2.446 1.00 1.37 H new ATOM 0 HH22 ARG A 63 9.989 11.817 -2.129 1.00 1.37 H new ATOM 856 N SER A 64 8.485 5.621 -0.056 1.00 0.13 N ATOM 857 CA SER A 64 9.895 5.576 -0.429 1.00 0.16 C ATOM 858 C SER A 64 10.253 4.315 -1.224 1.00 0.17 C ATOM 859 O SER A 64 10.743 4.402 -2.352 1.00 0.28 O ATOM 860 CB SER A 64 10.756 5.680 0.826 1.00 0.21 C ATOM 861 OG SER A 64 10.491 6.895 1.510 1.00 1.30 O ATOM 0 H SER A 64 8.320 5.936 0.900 1.00 0.13 H new ATOM 0 HA SER A 64 10.092 6.424 -1.085 1.00 0.16 H new ATOM 0 HB2 SER A 64 10.555 4.834 1.483 1.00 0.21 H new ATOM 0 HB3 SER A 64 11.811 5.630 0.556 1.00 0.21 H new ATOM 0 HG SER A 64 9.690 6.790 2.065 1.00 1.30 H new ATOM 867 N TRP A 65 9.981 3.150 -0.650 1.00 0.13 N ATOM 868 CA TRP A 65 10.282 1.882 -1.306 1.00 0.14 C ATOM 869 C TRP A 65 9.416 1.675 -2.553 1.00 0.13 C ATOM 870 O TRP A 65 9.930 1.405 -3.636 1.00 0.15 O ATOM 871 CB TRP A 65 10.112 0.732 -0.303 1.00 0.17 C ATOM 872 CG TRP A 65 9.815 -0.601 -0.924 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.696 -1.511 -1.425 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.524 -1.162 -1.094 1.00 0.16 C ATOM 875 NE1 TRP A 65 10.014 -2.614 -1.892 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.675 -2.413 -1.704 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.256 -0.712 -0.784 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.588 -3.224 -2.011 1.00 0.17 C ATOM 879 CZ3 TRP A 65 6.174 -1.509 -1.084 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.347 -2.756 -1.696 1.00 0.21 C ATOM 0 H TRP A 65 9.552 3.056 0.270 1.00 0.13 H new ATOM 0 HA TRP A 65 11.318 1.900 -1.645 1.00 0.14 H new ATOM 0 HB2 TRP A 65 11.023 0.647 0.290 1.00 0.17 H new ATOM 0 HB3 TRP A 65 9.306 0.985 0.386 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.768 -1.387 -1.452 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.438 -3.443 -2.309 1.00 0.19 H new ATOM 0 HE3 TRP A 65 7.115 0.250 -0.314 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.722 -4.187 -2.481 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 5.178 -1.167 -0.844 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.480 -3.359 -1.923 1.00 0.21 H new ATOM 891 N TRP A 66 8.114 1.866 -2.403 1.00 0.12 N ATOM 892 CA TRP A 66 7.143 1.516 -3.436 1.00 0.13 C ATOM 893 C TRP A 66 7.233 2.457 -4.628 1.00 0.12 C ATOM 894 O TRP A 66 6.897 2.082 -5.748 1.00 0.19 O ATOM 895 CB TRP A 66 5.733 1.549 -2.836 1.00 0.16 C ATOM 896 CG TRP A 66 4.672 0.880 -3.658 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.445 1.386 -3.963 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.723 -0.417 -4.263 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.733 0.490 -4.702 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.493 -0.615 -4.907 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.679 -1.430 -4.328 1.00 0.30 C ATOM 902 CZ2 TRP A 66 3.195 -1.768 -5.599 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.380 -2.586 -5.020 1.00 0.38 C ATOM 904 CH2 TRP A 66 4.147 -2.747 -5.651 1.00 0.39 C ATOM 0 H TRP A 66 7.698 2.268 -1.563 1.00 0.12 H new ATOM 0 HA TRP A 66 7.367 0.512 -3.796 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.762 1.075 -1.855 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.447 2.589 -2.679 1.00 0.16 H new ATOM 0 HD1 TRP A 66 3.087 2.359 -3.662 1.00 0.23 H new ATOM 0 HE1 TRP A 66 1.783 0.628 -5.046 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.638 -1.312 -3.845 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 2.239 -1.894 -6.085 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 6.112 -3.378 -5.074 1.00 0.38 H new ATOM 0 HH2 TRP A 66 3.941 -3.660 -6.190 1.00 0.39 H new ATOM 915 N ASN A 67 7.737 3.660 -4.400 1.00 0.17 N ATOM 916 CA ASN A 67 7.786 4.679 -5.442 1.00 0.17 C ATOM 917 C ASN A 67 9.132 4.677 -6.131 1.00 0.18 C ATOM 918 O ASN A 67 9.410 5.506 -6.993 1.00 0.22 O ATOM 919 CB ASN A 67 7.517 6.059 -4.872 1.00 0.20 C ATOM 920 CG ASN A 67 6.038 6.347 -4.758 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.425 6.902 -5.672 1.00 0.31 O ATOM 922 ND2 ASN A 67 5.451 5.954 -3.647 1.00 0.38 N ATOM 0 H ASN A 67 8.119 3.957 -3.502 1.00 0.17 H new ATOM 0 HA ASN A 67 7.009 4.439 -6.168 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.979 6.141 -3.888 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.985 6.811 -5.507 1.00 0.20 H new ATOM 0 HD21 ASN A 67 4.451 6.105 -3.518 1.00 0.38 H new ATOM 0 HD22 ASN A 67 5.997 5.498 -2.916 1.00 0.38 H new ATOM 929 N SER A 68 9.973 3.759 -5.729 1.00 0.18 N ATOM 930 CA SER A 68 11.245 3.574 -6.393 1.00 0.22 C ATOM 931 C SER A 68 11.098 2.526 -7.480 1.00 0.22 C ATOM 932 O SER A 68 11.881 2.461 -8.426 1.00 0.24 O ATOM 933 CB SER A 68 12.319 3.147 -5.393 1.00 0.25 C ATOM 934 OG SER A 68 12.442 4.086 -4.335 1.00 0.85 O ATOM 0 H SER A 68 9.804 3.127 -4.947 1.00 0.18 H new ATOM 0 HA SER A 68 11.552 4.520 -6.839 1.00 0.22 H new ATOM 0 HB2 SER A 68 12.070 2.167 -4.985 1.00 0.25 H new ATOM 0 HB3 SER A 68 13.276 3.046 -5.905 1.00 0.25 H new ATOM 0 HG SER A 68 11.812 3.858 -3.620 1.00 0.85 H new ATOM 940 N ARG A 69 10.069 1.713 -7.326 1.00 0.20 N ATOM 941 CA ARG A 69 9.833 0.579 -8.191 1.00 0.22 C ATOM 942 C ARG A 69 8.567 0.781 -9.016 1.00 0.24 C ATOM 943 O ARG A 69 8.611 0.964 -10.231 1.00 0.27 O ATOM 944 CB ARG A 69 9.712 -0.686 -7.346 1.00 0.22 C ATOM 945 CG ARG A 69 9.414 -0.426 -5.877 1.00 0.29 C ATOM 946 CD ARG A 69 8.889 -1.666 -5.187 1.00 0.22 C ATOM 947 NE ARG A 69 9.793 -2.800 -5.336 1.00 0.84 N ATOM 948 CZ ARG A 69 9.415 -3.995 -5.793 1.00 0.99 C ATOM 949 NH1 ARG A 69 8.170 -4.179 -6.221 1.00 0.97 N ATOM 950 NH2 ARG A 69 10.285 -4.995 -5.843 1.00 1.70 N ATOM 0 H ARG A 69 9.371 1.825 -6.591 1.00 0.20 H new ATOM 0 HA ARG A 69 10.673 0.480 -8.878 1.00 0.22 H new ATOM 0 HB2 ARG A 69 8.922 -1.313 -7.760 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.641 -1.251 -7.423 1.00 0.22 H new ATOM 0 HG2 ARG A 69 10.320 -0.086 -5.376 1.00 0.29 H new ATOM 0 HG3 ARG A 69 8.682 0.377 -5.790 1.00 0.29 H new ATOM 0 HD2 ARG A 69 8.743 -1.456 -4.127 1.00 0.22 H new ATOM 0 HD3 ARG A 69 7.913 -1.924 -5.599 1.00 0.22 H new ATOM 0 HE ARG A 69 10.771 -2.672 -5.076 1.00 0.84 H new ATOM 0 HH11 ARG A 69 7.504 -3.407 -6.200 1.00 0.97 H new ATOM 0 HH12 ARG A 69 7.881 -5.093 -6.571 1.00 0.97 H new ATOM 0 HH21 ARG A 69 11.246 -4.851 -5.532 1.00 1.70 H new ATOM 0 HH22 ARG A 69 9.993 -5.908 -6.193 1.00 1.70 H new ATOM 964 N THR A 70 7.449 0.758 -8.318 1.00 0.24 N ATOM 965 CA THR A 70 6.130 0.820 -8.924 1.00 0.26 C ATOM 966 C THR A 70 5.626 2.242 -9.037 1.00 0.25 C ATOM 967 O THR A 70 5.306 2.714 -10.128 1.00 0.29 O ATOM 968 CB THR A 70 5.150 0.057 -8.043 1.00 0.27 C ATOM 969 OG1 THR A 70 5.668 -1.247 -7.772 1.00 0.33 O ATOM 970 CG2 THR A 70 3.784 -0.041 -8.688 1.00 0.31 C ATOM 0 H THR A 70 7.429 0.695 -7.300 1.00 0.24 H new ATOM 0 HA THR A 70 6.205 0.390 -9.923 1.00 0.26 H new ATOM 0 HB THR A 70 5.031 0.604 -7.107 1.00 0.27 H new ATOM 0 HG1 THR A 70 5.411 -1.519 -6.866 1.00 0.33 H new ATOM 0 HG21 THR A 70 3.110 -0.592 -8.032 1.00 0.31 H new ATOM 0 HG22 THR A 70 3.388 0.961 -8.856 1.00 0.31 H new ATOM 0 HG23 THR A 70 3.868 -0.563 -9.641 1.00 0.31 H new ATOM 978 N LYS A 71 5.548 2.898 -7.879 1.00 0.24 N ATOM 979 CA LYS A 71 4.965 4.226 -7.752 1.00 0.27 C ATOM 980 C LYS A 71 3.454 4.138 -7.826 1.00 0.30 C ATOM 981 O LYS A 71 2.770 5.114 -8.139 1.00 0.52 O ATOM 982 CB LYS A 71 5.523 5.166 -8.795 1.00 0.32 C ATOM 983 CG LYS A 71 7.041 5.222 -8.760 1.00 0.35 C ATOM 984 CD LYS A 71 7.632 6.189 -9.768 1.00 0.46 C ATOM 985 CE LYS A 71 7.232 7.623 -9.473 1.00 0.93 C ATOM 986 NZ LYS A 71 7.819 8.573 -10.451 1.00 1.20 N ATOM 0 H LYS A 71 5.892 2.516 -6.998 1.00 0.24 H new ATOM 0 HA LYS A 71 5.233 4.636 -6.778 1.00 0.27 H new ATOM 0 HB2 LYS A 71 5.195 4.845 -9.784 1.00 0.32 H new ATOM 0 HB3 LYS A 71 5.120 6.166 -8.634 1.00 0.32 H new ATOM 0 HG2 LYS A 71 7.363 5.510 -7.759 1.00 0.35 H new ATOM 0 HG3 LYS A 71 7.438 4.225 -8.948 1.00 0.35 H new ATOM 0 HD2 LYS A 71 8.719 6.105 -9.758 1.00 0.46 H new ATOM 0 HD3 LYS A 71 7.300 5.918 -10.770 1.00 0.46 H new ATOM 0 HE2 LYS A 71 6.145 7.708 -9.491 1.00 0.93 H new ATOM 0 HE3 LYS A 71 7.556 7.891 -8.467 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 7.522 9.541 -10.215 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 8.857 8.510 -10.416 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 7.490 8.333 -11.408 1.00 1.20 H new ATOM 1000 N MET A 72 2.970 2.930 -7.511 1.00 0.31 N ATOM 1001 CA MET A 72 1.549 2.604 -7.335 1.00 0.32 C ATOM 1002 C MET A 72 0.622 3.192 -8.394 1.00 0.39 C ATOM 1003 O MET A 72 1.039 3.630 -9.471 1.00 0.72 O ATOM 1004 CB MET A 72 1.071 2.999 -5.928 1.00 0.35 C ATOM 1005 CG MET A 72 1.519 4.359 -5.459 1.00 0.40 C ATOM 1006 SD MET A 72 0.193 5.572 -5.395 1.00 1.11 S ATOM 1007 CE MET A 72 -0.640 5.050 -3.899 1.00 1.20 C ATOM 0 H MET A 72 3.579 2.124 -7.367 1.00 0.31 H new ATOM 0 HA MET A 72 1.488 1.523 -7.461 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.018 2.966 -5.909 1.00 0.35 H new ATOM 0 HB3 MET A 72 1.425 2.252 -5.218 1.00 0.35 H new ATOM 0 HG2 MET A 72 1.962 4.264 -4.467 1.00 0.40 H new ATOM 0 HG3 MET A 72 2.302 4.724 -6.124 1.00 0.40 H new ATOM 0 HE1 MET A 72 -1.703 4.917 -4.102 1.00 1.20 H new ATOM 0 HE2 MET A 72 -0.215 4.107 -3.556 1.00 1.20 H new ATOM 0 HE3 MET A 72 -0.510 5.808 -3.127 1.00 1.20 H new