USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 333 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 48 GLN : amide:sc= -0.421 K(o=-5,f=-4.4) USER MOD Set 1.2: A 49 GLN : amide:sc= -4.61! C(o=-5!,f=-4.1!) USER MOD Set 2.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 35 GLN : amide:sc= -1.82 K(o=-1.8,f=-4.3!) USER MOD Set 3.1: A 17 THR OG1 : rot 170:sc= 0.414 USER MOD Set 3.2: A 50 GLN : amide:sc= -4.04! C(o=-3.6!,f=-2.6!) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -1.61 (180deg=-3.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 156:sc= -0.11 (180deg=-0.661) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.278 USER MOD Single : A 37 ASN : amide:sc= -1.02 K(o=-1,f=-1.7) USER MOD Single : A 40 SER OG : rot -58:sc= -1.9! USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.473 USER MOD Single : A 46 TYR OH : rot -119:sc= 0.00636 USER MOD Single : A 47 GLN : amide:sc= -14.4! C(o=-14!,f=-22!) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -13.007 14.428 1.945 1.00 0.45 N ATOM 66 CA VAL A 6 -12.242 13.255 1.540 1.00 0.31 C ATOM 67 C VAL A 6 -12.797 12.001 2.213 1.00 0.33 C ATOM 68 O VAL A 6 -12.399 11.663 3.327 1.00 0.55 O ATOM 69 CB VAL A 6 -10.756 13.407 1.913 1.00 0.46 C ATOM 70 CG1 VAL A 6 -10.040 14.301 0.910 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.621 13.963 3.321 1.00 1.06 C ATOM 0 HA VAL A 6 -12.329 13.162 0.457 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.288 12.423 1.884 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.991 14.396 1.191 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -10.111 13.861 -0.085 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.505 15.287 0.905 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.565 14.065 3.572 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -11.103 14.939 3.375 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -11.098 13.284 4.028 1.00 1.06 H new ATOM 81 N ILE A 7 -13.712 11.310 1.537 1.00 0.27 N ATOM 82 CA ILE A 7 -14.324 10.115 2.107 1.00 0.39 C ATOM 83 C ILE A 7 -14.789 9.146 1.027 1.00 0.46 C ATOM 84 O ILE A 7 -15.989 8.995 0.798 1.00 0.96 O ATOM 85 CB ILE A 7 -15.522 10.479 3.003 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.479 11.413 2.261 1.00 1.30 C ATOM 87 CG2 ILE A 7 -15.041 11.120 4.297 1.00 1.34 C ATOM 88 CD1 ILE A 7 -17.663 11.852 3.094 1.00 1.92 C ATOM 0 H ILE A 7 -14.043 11.554 0.604 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.555 9.629 2.707 1.00 0.39 H new ATOM 0 HB ILE A 7 -16.060 9.565 3.252 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -15.930 12.295 1.931 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -16.842 10.910 1.365 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.900 11.372 4.920 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -14.397 10.422 4.832 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.481 12.027 4.068 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -18.298 12.512 2.504 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -18.236 10.977 3.402 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -17.309 12.383 3.977 1.00 1.92 H new ATOM 100 N GLY A 8 -13.846 8.487 0.366 1.00 0.32 N ATOM 101 CA GLY A 8 -14.215 7.544 -0.668 1.00 0.59 C ATOM 102 C GLY A 8 -13.300 6.336 -0.725 1.00 0.39 C ATOM 103 O GLY A 8 -12.124 6.449 -1.074 1.00 0.45 O ATOM 0 H GLY A 8 -12.844 8.588 0.526 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -15.238 7.210 -0.498 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -14.201 8.049 -1.634 1.00 0.59 H new ATOM 107 N LYS A 9 -13.851 5.181 -0.382 1.00 0.38 N ATOM 108 CA LYS A 9 -13.134 3.927 -0.394 1.00 0.33 C ATOM 109 C LYS A 9 -14.080 2.875 -0.950 1.00 0.38 C ATOM 110 O LYS A 9 -15.276 3.134 -1.081 1.00 0.47 O ATOM 111 CB LYS A 9 -12.677 3.516 1.026 1.00 0.47 C ATOM 112 CG LYS A 9 -12.897 4.569 2.113 1.00 0.90 C ATOM 113 CD LYS A 9 -11.851 5.685 2.089 1.00 0.62 C ATOM 114 CE LYS A 9 -12.227 6.802 3.051 1.00 1.13 C ATOM 115 NZ LYS A 9 -13.698 7.028 3.103 1.00 1.60 N ATOM 0 H LYS A 9 -14.823 5.094 -0.084 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.236 4.025 -1.005 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.206 2.607 1.311 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.616 3.269 0.991 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -13.888 5.006 1.992 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -12.880 4.084 3.089 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.875 5.280 2.359 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.762 6.084 1.079 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.863 6.558 4.049 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -11.730 7.723 2.747 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -13.891 7.971 3.498 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -14.093 6.968 2.143 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -14.139 6.304 3.705 1.00 1.60 H new ATOM 129 N ARG A 10 -13.575 1.701 -1.283 1.00 0.41 N ATOM 130 CA ARG A 10 -14.457 0.662 -1.797 1.00 0.57 C ATOM 131 C ARG A 10 -15.057 -0.161 -0.664 1.00 0.63 C ATOM 132 O ARG A 10 -15.789 -1.125 -0.887 1.00 0.82 O ATOM 133 CB ARG A 10 -13.729 -0.239 -2.773 1.00 0.61 C ATOM 134 CG ARG A 10 -14.112 -0.018 -4.228 1.00 1.08 C ATOM 135 CD ARG A 10 -13.872 1.418 -4.666 1.00 1.40 C ATOM 136 NE ARG A 10 -14.949 2.309 -4.242 1.00 2.08 N ATOM 137 CZ ARG A 10 -16.176 2.275 -4.752 1.00 2.76 C ATOM 138 NH1 ARG A 10 -16.477 1.402 -5.703 1.00 3.07 N ATOM 139 NH2 ARG A 10 -17.101 3.120 -4.317 1.00 3.63 N ATOM 0 H ARG A 10 -12.590 1.445 -1.211 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.270 1.157 -2.328 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.656 -0.083 -2.663 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -13.929 -1.278 -2.510 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -13.535 -0.692 -4.862 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -15.163 -0.270 -4.369 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -12.927 1.770 -4.252 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -13.778 1.455 -5.751 1.00 1.40 H new ATOM 0 HE ARG A 10 -14.748 2.995 -3.514 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -15.766 0.755 -6.045 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -17.419 1.377 -6.093 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -16.871 3.797 -3.590 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -18.042 3.092 -4.710 1.00 3.63 H new ATOM 153 N VAL A 11 -14.725 0.241 0.548 1.00 0.56 N ATOM 154 CA VAL A 11 -15.213 -0.394 1.761 1.00 0.69 C ATOM 155 C VAL A 11 -15.193 0.612 2.912 1.00 0.70 C ATOM 156 O VAL A 11 -15.241 1.820 2.684 1.00 0.76 O ATOM 157 CB VAL A 11 -14.377 -1.630 2.144 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.276 -2.706 2.743 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.601 -2.187 0.960 1.00 1.06 C ATOM 0 H VAL A 11 -14.100 1.028 0.722 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.233 -0.729 1.570 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.646 -1.314 2.888 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.675 -3.575 3.010 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.766 -2.316 3.635 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.031 -2.998 2.013 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -13.027 -3.057 1.278 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.297 -2.479 0.174 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.922 -1.424 0.578 1.00 1.06 H new ATOM 169 N GLY A 12 -15.118 0.119 4.142 1.00 0.78 N ATOM 170 CA GLY A 12 -15.097 1.003 5.290 1.00 0.98 C ATOM 171 C GLY A 12 -13.700 1.210 5.839 1.00 0.78 C ATOM 172 O GLY A 12 -12.729 0.667 5.310 1.00 1.06 O ATOM 0 H GLY A 12 -15.071 -0.875 4.364 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.520 1.968 5.009 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.734 0.591 6.073 1.00 0.98 H new ATOM 176 N ASP A 13 -13.598 2.000 6.903 1.00 0.82 N ATOM 177 CA ASP A 13 -12.315 2.279 7.532 1.00 0.83 C ATOM 178 C ASP A 13 -12.114 1.371 8.739 1.00 0.82 C ATOM 179 O ASP A 13 -11.432 1.735 9.698 1.00 1.06 O ATOM 180 CB ASP A 13 -12.246 3.748 7.961 1.00 1.20 C ATOM 181 CG ASP A 13 -10.893 4.126 8.533 1.00 1.80 C ATOM 182 OD1 ASP A 13 -9.998 4.498 7.745 1.00 2.47 O ATOM 183 OD2 ASP A 13 -10.729 4.057 9.770 1.00 2.26 O ATOM 0 H ASP A 13 -14.393 2.459 7.348 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.521 2.086 6.810 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -12.464 4.384 7.103 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -13.018 3.942 8.706 1.00 1.20 H new ATOM 188 N ASP A 14 -12.715 0.188 8.681 1.00 0.89 N ATOM 189 CA ASP A 14 -12.615 -0.774 9.769 1.00 1.16 C ATOM 190 C ASP A 14 -11.416 -1.705 9.577 1.00 0.89 C ATOM 191 O ASP A 14 -10.307 -1.392 10.011 1.00 1.09 O ATOM 192 CB ASP A 14 -13.910 -1.582 9.880 1.00 1.77 C ATOM 193 CG ASP A 14 -15.065 -0.756 10.414 1.00 2.51 C ATOM 194 OD1 ASP A 14 -15.716 -0.059 9.609 1.00 3.29 O ATOM 195 OD2 ASP A 14 -15.316 -0.807 11.635 1.00 2.64 O ATOM 0 H ASP A 14 -13.277 -0.127 7.890 1.00 0.89 H new ATOM 0 HA ASP A 14 -12.463 -0.223 10.697 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -14.173 -1.977 8.899 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -13.746 -2.438 10.535 1.00 1.77 H new ATOM 200 N GLY A 15 -11.637 -2.846 8.926 1.00 0.88 N ATOM 201 CA GLY A 15 -10.556 -3.786 8.702 1.00 1.20 C ATOM 202 C GLY A 15 -10.755 -4.617 7.451 1.00 1.08 C ATOM 203 O GLY A 15 -10.391 -5.792 7.416 1.00 1.44 O ATOM 0 H GLY A 15 -12.542 -3.133 8.552 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -9.615 -3.240 8.625 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -10.471 -4.448 9.564 1.00 1.20 H new ATOM 207 N LYS A 16 -11.329 -4.009 6.418 1.00 0.67 N ATOM 208 CA LYS A 16 -11.577 -4.713 5.167 1.00 0.55 C ATOM 209 C LYS A 16 -11.827 -3.733 4.027 1.00 0.43 C ATOM 210 O LYS A 16 -12.926 -3.663 3.487 1.00 0.44 O ATOM 211 CB LYS A 16 -12.772 -5.654 5.315 1.00 0.64 C ATOM 212 CG LYS A 16 -13.040 -6.489 4.075 1.00 1.62 C ATOM 213 CD LYS A 16 -11.849 -7.368 3.730 1.00 1.99 C ATOM 214 CE LYS A 16 -11.509 -8.316 4.870 1.00 2.62 C ATOM 215 NZ LYS A 16 -10.333 -9.170 4.550 1.00 3.40 N ATOM 0 H LYS A 16 -11.630 -3.034 6.423 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.688 -5.298 4.929 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -12.599 -6.319 6.161 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -13.661 -5.067 5.548 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -13.919 -7.112 4.237 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -13.265 -5.833 3.234 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -12.068 -7.943 2.830 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -10.986 -6.742 3.506 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -11.304 -7.740 5.772 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -12.370 -8.949 5.084 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -10.134 -9.801 5.352 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -10.537 -9.739 3.704 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -9.505 -8.567 4.370 1.00 3.40 H new ATOM 229 N THR A 17 -10.792 -2.992 3.664 1.00 0.36 N ATOM 230 CA THR A 17 -10.876 -2.014 2.587 1.00 0.27 C ATOM 231 C THR A 17 -10.599 -2.653 1.237 1.00 0.26 C ATOM 232 O THR A 17 -10.246 -3.829 1.159 1.00 0.33 O ATOM 233 CB THR A 17 -9.876 -0.882 2.801 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.071 0.125 1.808 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.446 -1.406 2.751 1.00 0.32 C ATOM 0 H THR A 17 -9.874 -3.050 4.104 1.00 0.36 H new ATOM 0 HA THR A 17 -11.891 -1.617 2.598 1.00 0.27 H new ATOM 0 HB THR A 17 -10.042 -0.450 3.788 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.544 0.918 2.039 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.751 -0.581 2.906 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.304 -2.152 3.533 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.259 -1.860 1.778 1.00 0.32 H new ATOM 243 N ILE A 18 -10.750 -1.871 0.170 1.00 0.22 N ATOM 244 CA ILE A 18 -10.531 -2.393 -1.168 1.00 0.26 C ATOM 245 C ILE A 18 -9.984 -1.354 -2.149 1.00 0.19 C ATOM 246 O ILE A 18 -9.060 -1.656 -2.905 1.00 0.20 O ATOM 247 CB ILE A 18 -11.840 -3.014 -1.719 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.147 -4.328 -0.997 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.774 -3.256 -3.227 1.00 0.46 C ATOM 250 CD1 ILE A 18 -13.509 -4.896 -1.329 1.00 1.17 C ATOM 0 H ILE A 18 -11.019 -0.888 0.208 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.763 -3.161 -1.077 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.640 -2.297 -1.534 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -11.384 -5.062 -1.255 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -12.082 -4.166 0.079 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.713 -3.692 -3.567 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.606 -2.309 -3.740 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -10.955 -3.940 -3.450 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -13.658 -5.827 -0.782 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -14.281 -4.180 -1.045 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -13.571 -5.091 -2.400 1.00 1.17 H new ATOM 262 N GLU A 19 -10.530 -0.141 -2.160 1.00 0.17 N ATOM 263 CA GLU A 19 -10.060 0.834 -3.138 1.00 0.15 C ATOM 264 C GLU A 19 -10.199 2.280 -2.690 1.00 0.17 C ATOM 265 O GLU A 19 -10.907 2.590 -1.747 1.00 0.29 O ATOM 266 CB GLU A 19 -10.786 0.630 -4.466 1.00 0.23 C ATOM 267 CG GLU A 19 -9.929 -0.034 -5.530 1.00 0.78 C ATOM 268 CD GLU A 19 -10.655 -0.174 -6.855 1.00 1.29 C ATOM 269 OE1 GLU A 19 -10.602 0.777 -7.662 1.00 1.92 O ATOM 270 OE2 GLU A 19 -11.273 -1.235 -7.084 1.00 1.76 O ATOM 0 H GLU A 19 -11.267 0.181 -1.532 1.00 0.17 H new ATOM 0 HA GLU A 19 -8.991 0.655 -3.253 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -11.675 0.022 -4.295 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.127 1.597 -4.837 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -9.020 0.550 -5.677 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -9.622 -1.020 -5.182 1.00 0.78 H new ATOM 277 N TYR A 20 -9.500 3.136 -3.434 1.00 0.13 N ATOM 278 CA TYR A 20 -9.438 4.591 -3.198 1.00 0.13 C ATOM 279 C TYR A 20 -10.420 5.441 -4.030 1.00 0.13 C ATOM 280 O TYR A 20 -10.683 5.170 -5.198 1.00 0.17 O ATOM 281 CB TYR A 20 -8.010 5.093 -3.472 1.00 0.14 C ATOM 282 CG TYR A 20 -7.410 4.733 -4.841 1.00 0.17 C ATOM 283 CD1 TYR A 20 -8.142 4.097 -5.845 1.00 0.20 C ATOM 284 CD2 TYR A 20 -6.085 5.046 -5.120 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.572 3.790 -7.066 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.511 4.745 -6.341 1.00 0.47 C ATOM 287 CZ TYR A 20 -6.259 4.118 -7.308 1.00 0.31 C ATOM 288 OH TYR A 20 -5.691 3.815 -8.526 1.00 0.38 O ATOM 0 H TYR A 20 -8.946 2.838 -4.237 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.734 4.720 -2.157 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -8.004 6.178 -3.371 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.354 4.697 -2.697 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -9.175 3.840 -5.664 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.489 5.536 -4.364 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -8.156 3.294 -7.827 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.480 5.001 -6.534 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.758 4.114 -8.535 1.00 0.38 H new ATOM 298 N LEU A 21 -10.975 6.472 -3.382 1.00 0.13 N ATOM 299 CA LEU A 21 -11.872 7.420 -4.028 1.00 0.15 C ATOM 300 C LEU A 21 -11.824 8.756 -3.286 1.00 0.18 C ATOM 301 O LEU A 21 -12.301 8.855 -2.157 1.00 0.25 O ATOM 302 CB LEU A 21 -13.304 6.877 -4.083 1.00 0.20 C ATOM 303 CG LEU A 21 -13.492 5.646 -4.970 1.00 0.80 C ATOM 304 CD1 LEU A 21 -14.928 5.148 -4.900 1.00 1.67 C ATOM 305 CD2 LEU A 21 -13.105 5.965 -6.407 1.00 1.26 C ATOM 0 H LEU A 21 -10.811 6.667 -2.394 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.542 7.571 -5.056 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.622 6.629 -3.070 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.964 7.668 -4.440 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.839 4.854 -4.604 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -15.041 4.272 -5.538 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -15.171 4.882 -3.871 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -15.603 5.934 -5.240 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -13.244 5.079 -7.027 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -13.733 6.773 -6.782 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -12.060 6.272 -6.443 1.00 1.26 H new ATOM 317 N VAL A 22 -11.231 9.782 -3.892 1.00 0.18 N ATOM 318 CA VAL A 22 -11.151 11.083 -3.240 1.00 0.23 C ATOM 319 C VAL A 22 -12.253 12.002 -3.774 1.00 0.27 C ATOM 320 O VAL A 22 -12.379 12.175 -4.986 1.00 0.51 O ATOM 321 CB VAL A 22 -9.776 11.753 -3.453 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.645 12.339 -4.842 1.00 0.59 C ATOM 323 CG2 VAL A 22 -9.534 12.820 -2.397 1.00 0.55 C ATOM 0 H VAL A 22 -10.806 9.739 -4.818 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.284 10.921 -2.170 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.015 10.979 -3.352 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.664 12.801 -4.951 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -9.758 11.548 -5.583 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -10.419 13.091 -4.994 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -8.561 13.282 -2.563 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -10.312 13.580 -2.463 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -9.556 12.364 -1.407 1.00 0.55 H new ATOM 333 N LYS A 23 -13.040 12.594 -2.889 1.00 0.37 N ATOM 334 CA LYS A 23 -14.111 13.482 -3.329 1.00 0.43 C ATOM 335 C LYS A 23 -14.042 14.818 -2.603 1.00 0.50 C ATOM 336 O LYS A 23 -14.431 14.925 -1.440 1.00 0.69 O ATOM 337 CB LYS A 23 -15.480 12.839 -3.085 1.00 0.52 C ATOM 338 CG LYS A 23 -15.569 11.382 -3.512 1.00 0.58 C ATOM 339 CD LYS A 23 -15.418 11.226 -5.015 1.00 1.00 C ATOM 340 CE LYS A 23 -15.869 9.852 -5.483 1.00 1.90 C ATOM 341 NZ LYS A 23 -17.309 9.607 -5.187 1.00 1.88 N ATOM 0 H LYS A 23 -12.962 12.481 -1.878 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.981 13.654 -4.398 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.718 12.910 -2.024 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.238 13.410 -3.621 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -14.793 10.807 -3.007 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -16.527 10.969 -3.198 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -16.003 11.994 -5.522 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.376 11.382 -5.295 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.699 9.760 -6.556 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -15.264 9.087 -4.997 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -17.681 8.890 -5.842 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -17.410 9.268 -4.209 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.843 10.492 -5.304 1.00 1.88 H new ATOM 355 N TRP A 24 -13.556 15.835 -3.300 1.00 0.52 N ATOM 356 CA TRP A 24 -13.432 17.167 -2.724 1.00 0.60 C ATOM 357 C TRP A 24 -14.800 17.743 -2.381 1.00 0.73 C ATOM 358 O TRP A 24 -15.827 17.095 -2.589 1.00 1.03 O ATOM 359 CB TRP A 24 -12.707 18.088 -3.698 1.00 0.74 C ATOM 360 CG TRP A 24 -11.290 17.686 -3.883 1.00 0.73 C ATOM 361 CD1 TRP A 24 -10.649 17.418 -5.053 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.343 17.472 -2.842 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.346 17.057 -4.802 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.136 17.083 -3.446 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.403 17.578 -1.452 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -7.996 16.797 -2.703 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.276 17.294 -0.716 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.090 16.907 -1.342 1.00 0.98 C ATOM 0 H TRP A 24 -13.240 15.763 -4.267 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.855 17.090 -1.803 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.218 18.074 -4.661 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -12.749 19.113 -3.330 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.097 17.480 -6.034 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -8.651 16.811 -5.507 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.318 17.878 -0.963 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.074 16.500 -3.180 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.309 17.372 0.361 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.223 16.688 -0.736 1.00 0.98 H new ATOM 433 N ASP A 29 -14.836 14.267 -6.823 1.00 0.58 N ATOM 434 CA ASP A 29 -14.121 13.198 -7.511 1.00 0.43 C ATOM 435 C ASP A 29 -12.840 13.711 -8.156 1.00 0.38 C ATOM 436 O ASP A 29 -12.834 14.095 -9.325 1.00 0.52 O ATOM 437 CB ASP A 29 -15.019 12.561 -8.574 1.00 0.61 C ATOM 438 CG ASP A 29 -14.348 11.399 -9.277 1.00 1.33 C ATOM 439 OD1 ASP A 29 -14.415 10.269 -8.750 1.00 1.36 O ATOM 440 OD2 ASP A 29 -13.758 11.619 -10.354 1.00 2.22 O ATOM 0 HA ASP A 29 -13.850 12.447 -6.769 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.941 12.216 -8.107 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -15.297 13.315 -9.310 1.00 0.61 H new ATOM 445 N ALA A 30 -11.752 13.719 -7.387 1.00 0.32 N ATOM 446 CA ALA A 30 -10.469 14.169 -7.902 1.00 0.35 C ATOM 447 C ALA A 30 -9.571 12.960 -8.144 1.00 0.37 C ATOM 448 O ALA A 30 -9.801 12.193 -9.079 1.00 0.71 O ATOM 449 CB ALA A 30 -9.847 15.198 -6.963 1.00 0.40 C ATOM 0 H ALA A 30 -11.737 13.420 -6.412 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.603 14.673 -8.859 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -8.887 15.524 -7.364 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.512 16.057 -6.872 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.696 14.750 -5.981 1.00 0.40 H new ATOM 455 N THR A 31 -8.557 12.786 -7.321 1.00 0.31 N ATOM 456 CA THR A 31 -7.686 11.630 -7.437 1.00 0.29 C ATOM 457 C THR A 31 -8.273 10.470 -6.613 1.00 0.20 C ATOM 458 O THR A 31 -9.362 9.997 -6.935 1.00 0.19 O ATOM 459 CB THR A 31 -6.227 11.940 -7.017 1.00 0.38 C ATOM 460 OG1 THR A 31 -5.513 10.719 -6.788 1.00 1.31 O ATOM 461 CG2 THR A 31 -6.167 12.809 -5.768 1.00 1.25 C ATOM 0 H THR A 31 -8.315 13.427 -6.566 1.00 0.31 H new ATOM 0 HA THR A 31 -7.639 11.343 -8.487 1.00 0.29 H new ATOM 0 HB THR A 31 -5.762 12.494 -7.833 1.00 0.38 H new ATOM 0 HG1 THR A 31 -4.592 10.923 -6.524 1.00 1.31 H new ATOM 0 HG21 THR A 31 -5.126 13.002 -5.509 1.00 1.25 H new ATOM 0 HG22 THR A 31 -6.675 13.754 -5.958 1.00 1.25 H new ATOM 0 HG23 THR A 31 -6.657 12.293 -4.942 1.00 1.25 H new ATOM 469 N TRP A 32 -7.603 10.024 -5.547 1.00 0.18 N ATOM 470 CA TRP A 32 -8.121 8.924 -4.746 1.00 0.16 C ATOM 471 C TRP A 32 -7.651 9.019 -3.300 1.00 0.21 C ATOM 472 O TRP A 32 -6.692 9.729 -2.996 1.00 0.29 O ATOM 473 CB TRP A 32 -7.699 7.590 -5.337 1.00 0.17 C ATOM 474 CG TRP A 32 -7.577 7.607 -6.833 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.428 7.663 -7.570 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.655 7.580 -7.773 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.730 7.678 -8.911 1.00 0.35 N ATOM 478 CE2 TRP A 32 -8.092 7.627 -9.061 1.00 0.34 C ATOM 479 CE3 TRP A 32 -10.046 7.521 -7.646 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.875 7.619 -10.214 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.821 7.514 -8.789 1.00 0.40 C ATOM 482 CH2 TRP A 32 -10.235 7.563 -10.058 1.00 0.44 C ATOM 0 H TRP A 32 -6.713 10.405 -5.226 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.209 8.994 -4.757 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.741 7.298 -4.906 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.424 6.829 -5.049 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.429 7.691 -7.159 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -6.051 7.720 -9.671 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.507 7.482 -6.670 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -8.426 7.656 -11.195 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.897 7.470 -8.702 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.868 7.557 -10.933 1.00 0.44 H new ATOM 493 N GLU A 33 -8.328 8.300 -2.410 1.00 0.20 N ATOM 494 CA GLU A 33 -7.964 8.308 -1.002 1.00 0.26 C ATOM 495 C GLU A 33 -7.225 6.997 -0.612 1.00 0.26 C ATOM 496 O GLU A 33 -6.000 6.946 -0.719 1.00 0.30 O ATOM 497 CB GLU A 33 -9.191 8.599 -0.135 1.00 0.30 C ATOM 498 CG GLU A 33 -9.536 10.074 -0.055 1.00 0.47 C ATOM 499 CD GLU A 33 -10.848 10.322 0.657 1.00 0.93 C ATOM 500 OE1 GLU A 33 -10.889 10.165 1.894 1.00 1.06 O ATOM 501 OE2 GLU A 33 -11.835 10.674 -0.024 1.00 1.98 O ATOM 0 H GLU A 33 -9.127 7.708 -2.639 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.256 9.116 -0.817 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -10.046 8.055 -0.535 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -9.014 8.220 0.871 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.738 10.603 0.465 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -9.589 10.487 -1.062 1.00 0.47 H new ATOM 508 N PRO A 34 -7.934 5.917 -0.181 1.00 0.25 N ATOM 509 CA PRO A 34 -7.324 4.632 0.196 1.00 0.28 C ATOM 510 C PRO A 34 -5.973 4.318 -0.483 1.00 0.30 C ATOM 511 O PRO A 34 -4.942 4.744 0.009 1.00 0.60 O ATOM 512 CB PRO A 34 -8.440 3.668 -0.196 1.00 0.30 C ATOM 513 CG PRO A 34 -9.655 4.385 0.247 1.00 0.28 C ATOM 514 CD PRO A 34 -9.393 5.843 0.014 1.00 0.24 C ATOM 0 HA PRO A 34 -7.026 4.590 1.244 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.451 3.475 -1.269 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.335 2.703 0.300 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.529 4.053 -0.314 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.859 4.190 1.300 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.931 6.211 -0.860 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.713 6.447 0.863 1.00 0.24 H new ATOM 522 N GLN A 35 -5.936 3.555 -1.576 1.00 0.28 N ATOM 523 CA GLN A 35 -4.664 3.245 -2.241 1.00 0.26 C ATOM 524 C GLN A 35 -4.005 4.485 -2.866 1.00 0.23 C ATOM 525 O GLN A 35 -3.641 4.475 -4.042 1.00 0.26 O ATOM 526 CB GLN A 35 -4.879 2.172 -3.315 1.00 0.40 C ATOM 527 CG GLN A 35 -3.621 1.824 -4.093 1.00 0.84 C ATOM 528 CD GLN A 35 -3.793 2.016 -5.587 1.00 1.32 C ATOM 529 OE1 GLN A 35 -4.895 1.874 -6.120 1.00 2.07 O ATOM 530 NE2 GLN A 35 -2.704 2.343 -6.271 1.00 1.84 N ATOM 0 H GLN A 35 -6.759 3.144 -2.017 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.986 2.872 -1.473 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -5.264 1.269 -2.841 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.643 2.517 -4.012 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.797 2.445 -3.742 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -3.348 0.788 -3.892 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -1.812 2.450 -5.789 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -2.759 2.487 -7.279 1.00 1.84 H new ATOM 539 N ASP A 36 -3.847 5.552 -2.081 1.00 0.25 N ATOM 540 CA ASP A 36 -3.253 6.785 -2.568 1.00 0.29 C ATOM 541 C ASP A 36 -2.611 7.564 -1.423 1.00 0.34 C ATOM 542 O ASP A 36 -3.266 8.381 -0.788 1.00 0.51 O ATOM 543 CB ASP A 36 -4.324 7.639 -3.245 1.00 0.34 C ATOM 544 CG ASP A 36 -4.022 7.893 -4.708 1.00 0.53 C ATOM 545 OD1 ASP A 36 -4.181 6.954 -5.518 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.626 9.029 -5.044 1.00 0.83 O ATOM 0 H ASP A 36 -4.126 5.580 -1.100 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.477 6.537 -3.292 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.290 7.142 -3.157 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.408 8.592 -2.723 1.00 0.34 H new ATOM 551 N ASN A 37 -1.330 7.335 -1.168 1.00 0.29 N ATOM 552 CA ASN A 37 -0.643 8.034 -0.088 1.00 0.34 C ATOM 553 C ASN A 37 0.006 9.321 -0.588 1.00 0.48 C ATOM 554 O ASN A 37 1.124 9.666 -0.207 1.00 0.58 O ATOM 555 CB ASN A 37 0.391 7.125 0.583 1.00 0.34 C ATOM 556 CG ASN A 37 1.161 7.823 1.687 1.00 0.67 C ATOM 557 OD1 ASN A 37 0.647 8.733 2.337 1.00 1.41 O ATOM 558 ND2 ASN A 37 2.399 7.398 1.902 1.00 1.45 N ATOM 0 H ASN A 37 -0.749 6.677 -1.688 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.389 8.306 0.659 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.114 6.251 0.995 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.092 6.763 -0.169 1.00 0.34 H new ATOM 0 HD21 ASN A 37 2.967 7.829 2.632 1.00 1.45 H new ATOM 0 HD22 ASN A 37 2.783 6.640 1.338 1.00 1.45 H new ATOM 565 N VAL A 38 -0.710 10.028 -1.456 1.00 0.54 N ATOM 566 CA VAL A 38 -0.246 11.311 -1.978 1.00 0.71 C ATOM 567 C VAL A 38 -0.775 12.438 -1.089 1.00 0.76 C ATOM 568 O VAL A 38 -1.267 13.457 -1.568 1.00 1.43 O ATOM 569 CB VAL A 38 -0.719 11.533 -3.428 1.00 0.94 C ATOM 570 CG1 VAL A 38 -0.011 12.731 -4.047 1.00 1.55 C ATOM 571 CG2 VAL A 38 -0.492 10.281 -4.261 1.00 1.64 C ATOM 0 H VAL A 38 -1.618 9.733 -1.815 1.00 0.54 H new ATOM 0 HA VAL A 38 0.844 11.308 -1.975 1.00 0.71 H new ATOM 0 HB VAL A 38 -1.789 11.743 -3.412 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -0.359 12.870 -5.070 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -0.231 13.625 -3.464 1.00 1.55 H new ATOM 0 HG13 VAL A 38 1.065 12.556 -4.050 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -0.832 10.456 -5.282 1.00 1.64 H new ATOM 0 HG22 VAL A 38 0.570 10.037 -4.269 1.00 1.64 H new ATOM 0 HG23 VAL A 38 -1.052 9.451 -3.830 1.00 1.64 H new ATOM 581 N ASP A 39 -0.656 12.214 0.217 1.00 0.68 N ATOM 582 CA ASP A 39 -1.119 13.130 1.249 1.00 0.69 C ATOM 583 C ASP A 39 -1.197 12.343 2.550 1.00 0.71 C ATOM 584 O ASP A 39 -2.160 11.611 2.787 1.00 1.42 O ATOM 585 CB ASP A 39 -2.487 13.719 0.898 1.00 0.74 C ATOM 586 CG ASP A 39 -3.087 14.513 2.041 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.815 15.729 2.126 1.00 1.35 O ATOM 588 OD2 ASP A 39 -3.824 13.918 2.854 1.00 2.06 O ATOM 0 H ASP A 39 -0.224 11.370 0.593 1.00 0.68 H new ATOM 0 HA ASP A 39 -0.428 13.968 1.341 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.388 14.363 0.025 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -3.167 12.912 0.624 1.00 0.74 H new ATOM 593 N SER A 40 -0.181 12.493 3.388 1.00 0.43 N ATOM 594 CA SER A 40 -0.096 11.744 4.634 1.00 0.32 C ATOM 595 C SER A 40 -0.932 12.336 5.767 1.00 0.26 C ATOM 596 O SER A 40 -0.661 12.064 6.936 1.00 0.31 O ATOM 597 CB SER A 40 1.363 11.641 5.076 1.00 0.41 C ATOM 598 OG SER A 40 1.472 11.032 6.349 1.00 1.39 O ATOM 0 H SER A 40 0.599 13.130 3.227 1.00 0.43 H new ATOM 0 HA SER A 40 -0.509 10.757 4.426 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.927 11.063 4.344 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.807 12.636 5.107 1.00 0.41 H new ATOM 0 HG SER A 40 0.957 11.548 7.004 1.00 1.39 H new ATOM 604 N THR A 41 -1.938 13.140 5.445 1.00 0.25 N ATOM 605 CA THR A 41 -2.770 13.723 6.486 1.00 0.26 C ATOM 606 C THR A 41 -4.241 13.352 6.326 1.00 0.24 C ATOM 607 O THR A 41 -4.847 12.789 7.238 1.00 0.27 O ATOM 608 CB THR A 41 -2.621 15.257 6.546 1.00 0.37 C ATOM 609 OG1 THR A 41 -3.660 15.820 7.356 1.00 1.39 O ATOM 610 CG2 THR A 41 -2.665 15.874 5.154 1.00 1.35 C ATOM 0 H THR A 41 -2.193 13.398 4.492 1.00 0.25 H new ATOM 0 HA THR A 41 -2.414 13.301 7.426 1.00 0.26 H new ATOM 0 HB THR A 41 -1.650 15.481 6.988 1.00 0.37 H new ATOM 0 HG1 THR A 41 -3.557 16.794 7.390 1.00 1.39 H new ATOM 0 HG21 THR A 41 -2.557 16.956 5.232 1.00 1.35 H new ATOM 0 HG22 THR A 41 -1.851 15.471 4.551 1.00 1.35 H new ATOM 0 HG23 THR A 41 -3.618 15.637 4.681 1.00 1.35 H new ATOM 618 N LEU A 42 -4.810 13.665 5.171 1.00 0.29 N ATOM 619 CA LEU A 42 -6.218 13.376 4.916 1.00 0.32 C ATOM 620 C LEU A 42 -6.414 12.015 4.267 1.00 0.26 C ATOM 621 O LEU A 42 -7.430 11.357 4.492 1.00 0.29 O ATOM 622 CB LEU A 42 -6.832 14.467 4.037 1.00 0.46 C ATOM 623 CG LEU A 42 -7.297 15.719 4.784 1.00 0.95 C ATOM 624 CD1 LEU A 42 -8.403 15.376 5.771 1.00 1.83 C ATOM 625 CD2 LEU A 42 -6.128 16.380 5.499 1.00 1.60 C ATOM 0 H LEU A 42 -4.323 14.117 4.397 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.725 13.357 5.881 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.099 14.762 3.286 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.683 14.045 3.503 1.00 0.46 H new ATOM 0 HG LEU A 42 -7.696 16.424 4.055 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -8.719 16.280 6.292 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -9.251 14.951 5.234 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -8.032 14.651 6.496 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -6.478 17.268 6.024 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -5.697 15.681 6.216 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -5.370 16.665 4.770 1.00 1.60 H new ATOM 637 N VAL A 43 -5.449 11.589 3.467 1.00 0.25 N ATOM 638 CA VAL A 43 -5.563 10.309 2.789 1.00 0.27 C ATOM 639 C VAL A 43 -4.966 9.173 3.611 1.00 0.24 C ATOM 640 O VAL A 43 -5.670 8.229 3.956 1.00 0.29 O ATOM 641 CB VAL A 43 -4.904 10.340 1.407 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.355 9.139 0.606 1.00 0.53 C ATOM 643 CG2 VAL A 43 -5.240 11.633 0.681 1.00 0.49 C ATOM 0 H VAL A 43 -4.590 12.103 3.273 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.630 10.124 2.666 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.821 10.299 1.526 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.886 9.161 -0.378 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -5.066 8.226 1.126 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.439 9.164 0.492 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.762 11.635 -0.299 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -6.320 11.711 0.558 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.879 12.481 1.263 1.00 0.49 H new ATOM 653 N LEU A 44 -3.660 9.264 3.899 1.00 0.20 N ATOM 654 CA LEU A 44 -2.946 8.254 4.694 1.00 0.22 C ATOM 655 C LEU A 44 -3.846 7.616 5.764 1.00 0.25 C ATOM 656 O LEU A 44 -3.669 6.454 6.114 1.00 0.38 O ATOM 657 CB LEU A 44 -1.699 8.879 5.341 1.00 0.23 C ATOM 658 CG LEU A 44 -1.133 8.149 6.568 1.00 0.37 C ATOM 659 CD1 LEU A 44 -0.688 6.742 6.206 1.00 1.13 C ATOM 660 CD2 LEU A 44 0.026 8.933 7.164 1.00 1.29 C ATOM 0 H LEU A 44 -3.070 10.036 3.589 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.640 7.457 4.017 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.915 8.939 4.586 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.940 9.901 5.632 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.925 8.074 7.313 1.00 0.37 H new ATOM 0 HD11 LEU A 44 -0.291 6.247 7.092 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -1.539 6.178 5.825 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.086 6.791 5.440 1.00 1.13 H new ATOM 0 HD21 LEU A 44 0.416 8.402 8.033 1.00 1.29 H new ATOM 0 HD22 LEU A 44 0.815 9.039 6.419 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -0.321 9.921 7.468 1.00 1.29 H new ATOM 672 N LEU A 45 -4.792 8.390 6.298 1.00 0.22 N ATOM 673 CA LEU A 45 -5.724 7.861 7.287 1.00 0.27 C ATOM 674 C LEU A 45 -6.670 6.890 6.608 1.00 0.25 C ATOM 675 O LEU A 45 -6.724 5.716 6.963 1.00 0.29 O ATOM 676 CB LEU A 45 -6.507 8.992 7.957 1.00 0.32 C ATOM 677 CG LEU A 45 -5.648 10.103 8.559 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.519 11.120 9.282 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.608 9.521 9.504 1.00 0.37 C ATOM 0 H LEU A 45 -4.930 9.373 6.064 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.164 7.340 8.063 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.181 9.432 7.222 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.129 8.566 8.745 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.128 10.613 7.748 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.890 11.903 9.704 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -7.224 11.561 8.578 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.068 10.625 10.083 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.006 10.327 9.923 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.109 8.985 10.310 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -3.963 8.833 8.957 1.00 0.37 H new ATOM 691 N TYR A 46 -7.420 7.378 5.628 1.00 0.28 N ATOM 692 CA TYR A 46 -8.309 6.513 4.870 1.00 0.27 C ATOM 693 C TYR A 46 -7.476 5.467 4.127 1.00 0.23 C ATOM 694 O TYR A 46 -7.981 4.425 3.709 1.00 0.24 O ATOM 695 CB TYR A 46 -9.130 7.343 3.888 1.00 0.30 C ATOM 696 CG TYR A 46 -9.901 8.465 4.547 1.00 0.39 C ATOM 697 CD1 TYR A 46 -10.884 8.196 5.490 1.00 0.73 C ATOM 698 CD2 TYR A 46 -9.650 9.793 4.223 1.00 0.59 C ATOM 699 CE1 TYR A 46 -11.596 9.217 6.091 1.00 0.81 C ATOM 700 CE2 TYR A 46 -10.357 10.819 4.819 1.00 0.69 C ATOM 701 CZ TYR A 46 -11.306 10.534 5.766 1.00 0.63 C ATOM 702 OH TYR A 46 -12.034 11.546 6.347 1.00 0.76 O ATOM 0 H TYR A 46 -7.430 8.357 5.343 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.997 6.006 5.547 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.464 7.763 3.134 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.829 6.689 3.367 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -11.096 7.172 5.758 1.00 0.73 H new ATOM 0 HD2 TYR A 46 -8.889 10.027 3.493 1.00 0.59 H new ATOM 0 HE1 TYR A 46 -12.372 8.991 6.808 1.00 0.81 H new ATOM 0 HE2 TYR A 46 -10.162 11.844 4.539 1.00 0.69 H new ATOM 0 HH TYR A 46 -12.493 12.060 5.650 1.00 0.76 H new ATOM 712 N GLN A 47 -6.191 5.779 3.962 1.00 0.23 N ATOM 713 CA GLN A 47 -5.242 4.908 3.315 1.00 0.22 C ATOM 714 C GLN A 47 -4.584 4.002 4.335 1.00 0.23 C ATOM 715 O GLN A 47 -3.902 3.053 3.973 1.00 0.23 O ATOM 716 CB GLN A 47 -4.246 5.759 2.527 1.00 0.32 C ATOM 717 CG GLN A 47 -2.888 5.148 2.197 1.00 0.32 C ATOM 718 CD GLN A 47 -2.024 4.848 3.408 1.00 0.48 C ATOM 719 OE1 GLN A 47 -2.219 5.415 4.478 1.00 1.12 O ATOM 720 NE2 GLN A 47 -1.053 3.958 3.241 1.00 1.11 N ATOM 0 H GLN A 47 -5.786 6.659 4.282 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.742 4.250 2.605 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.720 6.046 1.588 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -4.072 6.676 3.089 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -3.045 4.224 1.640 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.347 5.829 1.540 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.924 3.508 2.335 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.436 3.724 4.019 1.00 1.11 H new ATOM 729 N GLN A 48 -4.784 4.271 5.634 1.00 0.27 N ATOM 730 CA GLN A 48 -4.267 3.356 6.659 1.00 0.30 C ATOM 731 C GLN A 48 -4.783 1.976 6.255 1.00 0.26 C ATOM 732 O GLN A 48 -4.166 0.937 6.487 1.00 0.28 O ATOM 733 CB GLN A 48 -4.756 3.750 8.063 1.00 0.35 C ATOM 734 CG GLN A 48 -6.202 3.361 8.357 1.00 0.35 C ATOM 735 CD GLN A 48 -6.753 4.047 9.594 1.00 0.61 C ATOM 736 OE1 GLN A 48 -7.944 4.351 9.667 1.00 1.28 O ATOM 737 NE2 GLN A 48 -5.893 4.287 10.579 1.00 1.42 N ATOM 0 H GLN A 48 -5.283 5.086 5.990 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.179 3.382 6.713 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.108 3.283 8.805 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.651 4.828 8.182 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -6.824 3.615 7.498 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.264 2.281 8.488 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -4.914 4.019 10.478 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -6.212 4.739 11.436 1.00 1.42 H new ATOM 746 N GLN A 49 -5.964 2.046 5.637 1.00 0.23 N ATOM 747 CA GLN A 49 -6.632 0.936 5.036 1.00 0.21 C ATOM 748 C GLN A 49 -5.744 0.371 3.942 1.00 0.20 C ATOM 749 O GLN A 49 -5.421 -0.817 3.924 1.00 0.25 O ATOM 750 CB GLN A 49 -7.933 1.457 4.419 1.00 0.22 C ATOM 751 CG GLN A 49 -8.818 2.225 5.381 1.00 0.30 C ATOM 752 CD GLN A 49 -8.883 1.601 6.763 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.971 2.303 7.771 1.00 1.19 O ATOM 754 NE2 GLN A 49 -8.855 0.273 6.819 1.00 1.37 N ATOM 0 H GLN A 49 -6.484 2.919 5.549 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.844 0.158 5.769 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.688 2.102 3.575 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.496 0.613 4.021 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.448 3.247 5.468 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.825 2.285 4.969 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -8.781 -0.272 5.960 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -8.907 -0.201 7.721 1.00 1.37 H new ATOM 763 N GLN A 50 -5.356 1.256 3.025 1.00 0.19 N ATOM 764 CA GLN A 50 -4.517 0.878 1.897 1.00 0.25 C ATOM 765 C GLN A 50 -3.022 1.076 2.119 1.00 0.36 C ATOM 766 O GLN A 50 -2.548 2.201 2.241 1.00 0.49 O ATOM 767 CB GLN A 50 -4.972 1.608 0.662 1.00 0.24 C ATOM 768 CG GLN A 50 -6.422 1.305 0.397 1.00 0.21 C ATOM 769 CD GLN A 50 -6.642 -0.131 -0.041 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.740 -0.773 -0.578 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.853 -0.633 0.167 1.00 1.06 N ATOM 0 H GLN A 50 -5.612 2.243 3.045 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.643 -0.198 1.774 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.833 2.681 0.791 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.366 1.308 -0.193 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -7.002 1.500 1.299 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.796 1.979 -0.374 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -8.571 -0.064 0.616 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -8.066 -1.588 -0.122 1.00 1.06 H new ATOM 780 N PRO A 51 -2.239 -0.020 2.116 1.00 0.64 N ATOM 781 CA PRO A 51 -0.787 0.060 2.281 1.00 0.78 C ATOM 782 C PRO A 51 -0.143 0.968 1.232 1.00 0.62 C ATOM 783 O PRO A 51 1.026 1.328 1.353 1.00 1.00 O ATOM 784 CB PRO A 51 -0.320 -1.389 2.097 1.00 1.17 C ATOM 785 CG PRO A 51 -1.516 -2.217 2.408 1.00 1.36 C ATOM 786 CD PRO A 51 -2.700 -1.411 1.958 1.00 0.98 C ATOM 0 HA PRO A 51 -0.507 0.486 3.245 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.030 -1.566 1.080 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.509 -1.625 2.764 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -1.475 -3.174 1.889 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.574 -2.435 3.474 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.968 -1.632 0.925 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.581 -1.615 2.567 1.00 0.98 H new