USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 472 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -107:sc= -0.312 (180deg=-1.34!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0906 K(o=-0.091,f=-1.9!) USER MOD Single : A 12 GLN : amide:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.87 (180deg=-1.92) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.86 USER MOD Single : A 20 GLN : amide:sc= -0.011 X(o=-0.011,f=-0.21) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.108 X(o=-0.11,f=-0.0037) USER MOD Single : A 29 LYS NZ :NH3+ -111:sc= -1.64 (180deg=-6.38!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -1.38 K(o=-1.4,f=-3.5!) USER MOD Single : A 40 HIS : no HD1:sc= -0.0616 X(o=-0.062,f=-0.23) USER MOD Single : A 41 HIS : no HD1:sc= -0.582 X(o=-0.58,f=-0.65) USER MOD Single : A 50 ASN : amide:sc= -0.316 K(o=-0.32,f=-2.5!) USER MOD Single : A 51 TYR OH : rot 162:sc= 0.00693 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 1 3.522 -9.230 -6.638 1.00 0.00 N ATOM 21 CA LYS A 1 2.675 -9.182 -5.451 1.00 0.00 C ATOM 22 C LYS A 1 1.905 -7.866 -5.385 1.00 0.00 C ATOM 23 O LYS A 1 2.476 -6.816 -5.090 1.00 0.00 O ATOM 24 CB LYS A 1 3.520 -9.356 -4.187 1.00 0.00 C ATOM 25 CG LYS A 1 2.821 -10.144 -3.092 1.00 0.00 C ATOM 26 CD LYS A 1 2.852 -11.638 -3.373 1.00 0.00 C ATOM 27 CE LYS A 1 4.261 -12.197 -3.256 1.00 0.00 C ATOM 28 NZ LYS A 1 4.914 -12.340 -4.587 1.00 0.00 N ATOM 0 H1 LYS A 1 4.036 -10.134 -6.662 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.931 -9.145 -7.490 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.204 -8.445 -6.610 1.00 0.00 H new ATOM 0 HA LYS A 1 1.957 -10.000 -5.515 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.450 -9.860 -4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.788 -8.373 -3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.301 -9.943 -2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.787 -9.810 -3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.195 -12.155 -2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.465 -11.829 -4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.861 -11.540 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.226 -13.168 -2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.962 -13.347 -4.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.360 -11.827 -5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.876 -11.947 -4.546 1.00 0.00 H new ATOM 42 N ALA A 2 0.606 -7.931 -5.660 1.00 0.00 N ATOM 43 CA ALA A 2 -0.242 -6.746 -5.630 1.00 0.00 C ATOM 44 C ALA A 2 -1.241 -6.816 -4.480 1.00 0.00 C ATOM 45 O ALA A 2 -1.630 -7.901 -4.049 1.00 0.00 O ATOM 46 CB ALA A 2 -0.971 -6.586 -6.956 1.00 0.00 C ATOM 0 H ALA A 2 0.118 -8.792 -5.906 1.00 0.00 H new ATOM 0 HA ALA A 2 0.395 -5.876 -5.471 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.601 -5.697 -6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.243 -6.483 -7.761 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.592 -7.463 -7.138 1.00 0.00 H new ATOM 52 N ALA A 3 -1.653 -5.652 -3.988 1.00 0.00 N ATOM 53 CA ALA A 3 -2.607 -5.584 -2.887 1.00 0.00 C ATOM 54 C ALA A 3 -3.610 -4.455 -3.096 1.00 0.00 C ATOM 55 O ALA A 3 -3.235 -3.333 -3.435 1.00 0.00 O ATOM 56 CB ALA A 3 -1.875 -5.405 -1.565 1.00 0.00 C ATOM 0 H ALA A 3 -1.342 -4.744 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.159 -6.523 -2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.599 -5.356 -0.752 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.205 -6.249 -1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.296 -4.482 -1.592 1.00 0.00 H new ATOM 62 N ARG A 4 -4.887 -4.759 -2.888 1.00 0.00 N ATOM 63 CA ARG A 4 -5.945 -3.768 -3.052 1.00 0.00 C ATOM 64 C ARG A 4 -6.415 -3.247 -1.697 1.00 0.00 C ATOM 65 O ARG A 4 -6.753 -4.024 -0.805 1.00 0.00 O ATOM 66 CB ARG A 4 -7.125 -4.371 -3.816 1.00 0.00 C ATOM 67 CG ARG A 4 -8.253 -3.383 -4.070 1.00 0.00 C ATOM 68 CD ARG A 4 -9.116 -3.812 -5.246 1.00 0.00 C ATOM 69 NE ARG A 4 -9.743 -5.112 -5.019 1.00 0.00 N ATOM 70 CZ ARG A 4 -10.796 -5.556 -5.702 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.342 -4.809 -6.654 1.00 0.00 N ATOM 72 NH2 ARG A 4 -11.304 -6.751 -5.433 1.00 0.00 N ATOM 0 H ARG A 4 -5.214 -5.683 -2.606 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.541 -2.933 -3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.770 -4.758 -4.771 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.516 -5.219 -3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.871 -3.297 -3.176 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.836 -2.395 -4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.888 -3.063 -5.422 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.505 -3.857 -6.147 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.351 -5.714 -4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.955 -3.889 -6.866 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.149 -5.155 -7.174 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.888 -7.329 -4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.111 -7.092 -5.956 1.00 0.00 H new ATOM 86 N LEU A 5 -6.431 -1.926 -1.551 1.00 0.00 N ATOM 87 CA LEU A 5 -6.858 -1.300 -0.305 1.00 0.00 C ATOM 88 C LEU A 5 -8.306 -1.654 0.018 1.00 0.00 C ATOM 89 O LEU A 5 -9.155 -1.712 -0.871 1.00 0.00 O ATOM 90 CB LEU A 5 -6.702 0.220 -0.395 1.00 0.00 C ATOM 91 CG LEU A 5 -6.310 0.908 0.913 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.796 0.951 1.061 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.893 2.312 0.971 1.00 0.00 C ATOM 0 H LEU A 5 -6.153 -1.269 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.224 -1.679 0.497 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.948 0.449 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.642 0.647 -0.745 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.719 0.331 1.742 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.536 1.444 1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.402 -0.065 1.064 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.365 1.505 0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.604 2.787 1.908 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.513 2.899 0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.980 2.257 0.912 1.00 0.00 H new ATOM 105 N LYS A 6 -8.580 -1.886 1.298 1.00 0.00 N ATOM 106 CA LYS A 6 -9.926 -2.231 1.742 1.00 0.00 C ATOM 107 C LYS A 6 -10.373 -1.336 2.898 1.00 0.00 C ATOM 108 O LYS A 6 -11.378 -1.612 3.553 1.00 0.00 O ATOM 109 CB LYS A 6 -9.983 -3.701 2.166 1.00 0.00 C ATOM 110 CG LYS A 6 -10.564 -4.619 1.102 1.00 0.00 C ATOM 111 CD LYS A 6 -12.029 -4.923 1.367 1.00 0.00 C ATOM 112 CE LYS A 6 -12.195 -5.940 2.486 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.327 -5.594 3.388 1.00 0.00 N ATOM 0 H LYS A 6 -7.888 -1.841 2.046 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.607 -2.072 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.977 -4.038 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.581 -3.786 3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.460 -4.153 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.998 -5.550 1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.551 -4.003 1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.493 -5.303 0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.362 -6.928 2.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.273 -5.996 3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.406 -6.312 4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.156 -4.663 3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.211 -5.566 2.841 1.00 0.00 H new ATOM 127 N PHE A 7 -9.623 -0.265 3.146 1.00 0.00 N ATOM 128 CA PHE A 7 -9.948 0.664 4.223 1.00 0.00 C ATOM 129 C PHE A 7 -9.383 2.051 3.933 1.00 0.00 C ATOM 130 O PHE A 7 -8.193 2.202 3.657 1.00 0.00 O ATOM 131 CB PHE A 7 -9.401 0.148 5.555 1.00 0.00 C ATOM 132 CG PHE A 7 -9.700 -1.303 5.807 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.868 -2.291 5.305 1.00 0.00 C ATOM 134 CD2 PHE A 7 -10.812 -1.677 6.544 1.00 0.00 C ATOM 135 CE1 PHE A 7 -9.140 -3.626 5.535 1.00 0.00 C ATOM 136 CE2 PHE A 7 -11.089 -3.011 6.776 1.00 0.00 C ATOM 137 CZ PHE A 7 -10.252 -3.987 6.271 1.00 0.00 C ATOM 0 H PHE A 7 -8.787 -0.020 2.616 1.00 0.00 H new ATOM 0 HA PHE A 7 -11.033 0.738 4.289 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.321 0.297 5.577 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.821 0.743 6.366 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.998 -2.015 4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -11.469 -0.918 6.941 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.484 -4.387 5.140 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.959 -3.290 7.352 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.466 -5.030 6.451 1.00 0.00 H new ATOM 147 N ASP A 8 -10.244 3.062 3.999 1.00 0.00 N ATOM 148 CA ASP A 8 -9.830 4.437 3.745 1.00 0.00 C ATOM 149 C ASP A 8 -8.720 4.857 4.703 1.00 0.00 C ATOM 150 O ASP A 8 -8.924 4.919 5.916 1.00 0.00 O ATOM 151 CB ASP A 8 -11.023 5.385 3.882 1.00 0.00 C ATOM 152 CG ASP A 8 -11.620 5.366 5.275 1.00 0.00 C ATOM 153 OD1 ASP A 8 -12.283 4.366 5.624 1.00 0.00 O ATOM 154 OD2 ASP A 8 -11.423 6.350 6.019 1.00 0.00 O ATOM 0 H ASP A 8 -11.233 2.954 4.226 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.446 4.492 2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.707 6.400 3.639 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.789 5.108 3.158 1.00 0.00 H new ATOM 159 N PHE A 9 -7.545 5.144 4.151 1.00 0.00 N ATOM 160 CA PHE A 9 -6.402 5.558 4.958 1.00 0.00 C ATOM 161 C PHE A 9 -5.934 6.955 4.564 1.00 0.00 C ATOM 162 O PHE A 9 -5.928 7.310 3.385 1.00 0.00 O ATOM 163 CB PHE A 9 -5.254 4.559 4.801 1.00 0.00 C ATOM 164 CG PHE A 9 -4.144 4.760 5.794 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.390 4.676 7.155 1.00 0.00 C ATOM 166 CD2 PHE A 9 -2.855 5.033 5.365 1.00 0.00 C ATOM 167 CE1 PHE A 9 -3.371 4.860 8.070 1.00 0.00 C ATOM 168 CE2 PHE A 9 -1.832 5.218 6.276 1.00 0.00 C ATOM 169 CZ PHE A 9 -2.090 5.131 7.630 1.00 0.00 C ATOM 0 H PHE A 9 -7.359 5.098 3.149 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.715 5.582 6.002 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.646 3.547 4.906 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.848 4.640 3.793 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.390 4.464 7.505 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.647 5.102 4.307 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.576 4.792 9.128 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.832 5.430 5.929 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.292 5.275 8.343 1.00 0.00 H new ATOM 179 N GLN A 10 -5.541 7.743 5.559 1.00 0.00 N ATOM 180 CA GLN A 10 -5.069 9.102 5.318 1.00 0.00 C ATOM 181 C GLN A 10 -3.601 9.245 5.706 1.00 0.00 C ATOM 182 O GLN A 10 -3.213 8.934 6.832 1.00 0.00 O ATOM 183 CB GLN A 10 -5.915 10.105 6.106 1.00 0.00 C ATOM 184 CG GLN A 10 -5.856 11.519 5.552 1.00 0.00 C ATOM 185 CD GLN A 10 -7.036 12.365 5.988 1.00 0.00 C ATOM 186 OE1 GLN A 10 -8.004 11.856 6.553 1.00 0.00 O ATOM 187 NE2 GLN A 10 -6.961 13.664 5.726 1.00 0.00 N ATOM 0 H GLN A 10 -5.540 7.464 6.540 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.167 9.310 4.253 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.952 9.769 6.111 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.579 10.116 7.143 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.932 11.995 5.879 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.826 11.478 4.463 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.139 14.043 5.256 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.725 14.284 5.995 1.00 0.00 H new ATOM 196 N ALA A 11 -2.789 9.718 4.766 1.00 0.00 N ATOM 197 CA ALA A 11 -1.364 9.902 5.011 1.00 0.00 C ATOM 198 C ALA A 11 -1.125 10.942 6.100 1.00 0.00 C ATOM 199 O ALA A 11 -1.706 12.027 6.074 1.00 0.00 O ATOM 200 CB ALA A 11 -0.656 10.307 3.728 1.00 0.00 C ATOM 0 H ALA A 11 -3.094 9.980 3.829 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.954 8.952 5.355 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.407 10.441 3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.790 9.528 2.977 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.077 11.242 3.360 1.00 0.00 H new ATOM 206 N GLN A 12 -0.266 10.604 7.056 1.00 0.00 N ATOM 207 CA GLN A 12 0.051 11.508 8.153 1.00 0.00 C ATOM 208 C GLN A 12 1.405 12.174 7.933 1.00 0.00 C ATOM 209 O GLN A 12 1.605 13.331 8.303 1.00 0.00 O ATOM 210 CB GLN A 12 0.052 10.754 9.487 1.00 0.00 C ATOM 211 CG GLN A 12 0.519 9.310 9.386 1.00 0.00 C ATOM 212 CD GLN A 12 0.555 8.613 10.732 1.00 0.00 C ATOM 213 OE1 GLN A 12 -0.030 7.544 10.906 1.00 0.00 O ATOM 214 NE2 GLN A 12 1.243 9.218 11.693 1.00 0.00 N ATOM 0 H GLN A 12 0.223 9.710 7.092 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.717 12.281 8.184 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.694 11.284 10.190 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.956 10.770 9.902 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.145 8.764 8.716 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.514 9.284 8.941 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.713 10.104 11.504 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.302 8.797 12.620 1.00 0.00 H new ATOM 223 N SER A 13 2.331 11.437 7.330 1.00 0.00 N ATOM 224 CA SER A 13 3.666 11.956 7.061 1.00 0.00 C ATOM 225 C SER A 13 3.833 12.291 5.580 1.00 0.00 C ATOM 226 O SER A 13 3.173 11.702 4.724 1.00 0.00 O ATOM 227 CB SER A 13 4.727 10.941 7.489 1.00 0.00 C ATOM 228 OG SER A 13 5.041 11.079 8.863 1.00 0.00 O ATOM 0 H SER A 13 2.181 10.477 7.018 1.00 0.00 H new ATOM 0 HA SER A 13 3.795 12.871 7.639 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.367 9.931 7.295 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.628 11.079 6.891 1.00 0.00 H new ATOM 0 HG SER A 13 5.720 10.418 9.111 1.00 0.00 H new ATOM 234 N PRO A 14 4.723 13.245 5.258 1.00 0.00 N ATOM 235 CA PRO A 14 4.975 13.656 3.872 1.00 0.00 C ATOM 236 C PRO A 14 5.367 12.480 2.984 1.00 0.00 C ATOM 237 O PRO A 14 5.127 12.493 1.777 1.00 0.00 O ATOM 238 CB PRO A 14 6.140 14.643 3.993 1.00 0.00 C ATOM 239 CG PRO A 14 6.078 15.140 5.395 1.00 0.00 C ATOM 240 CD PRO A 14 5.552 13.998 6.217 1.00 0.00 C ATOM 0 HA PRO A 14 4.086 14.084 3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.093 14.156 3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.041 15.461 3.279 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.063 15.450 5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.425 16.009 5.472 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.359 13.386 6.619 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.966 14.350 7.066 1.00 0.00 H new ATOM 248 N LYS A 15 5.972 11.464 3.591 1.00 0.00 N ATOM 249 CA LYS A 15 6.401 10.279 2.857 1.00 0.00 C ATOM 250 C LYS A 15 5.230 9.331 2.613 1.00 0.00 C ATOM 251 O LYS A 15 5.213 8.592 1.629 1.00 0.00 O ATOM 252 CB LYS A 15 7.506 9.553 3.626 1.00 0.00 C ATOM 253 CG LYS A 15 8.269 8.541 2.786 1.00 0.00 C ATOM 254 CD LYS A 15 8.445 7.223 3.522 1.00 0.00 C ATOM 255 CE LYS A 15 9.583 7.294 4.527 1.00 0.00 C ATOM 256 NZ LYS A 15 9.316 8.291 5.599 1.00 0.00 N ATOM 0 H LYS A 15 6.176 11.438 4.590 1.00 0.00 H new ATOM 0 HA LYS A 15 6.788 10.602 1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.207 10.289 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.066 9.043 4.483 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.736 8.368 1.851 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.247 8.947 2.526 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.519 6.966 4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.642 6.427 2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.734 6.312 4.974 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.507 7.555 4.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.940 8.104 6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.498 9.248 5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.324 8.218 5.902 1.00 0.00 H new ATOM 270 N GLU A 16 4.253 9.357 3.514 1.00 0.00 N ATOM 271 CA GLU A 16 3.080 8.498 3.393 1.00 0.00 C ATOM 272 C GLU A 16 2.179 8.960 2.253 1.00 0.00 C ATOM 273 O GLU A 16 2.264 10.104 1.806 1.00 0.00 O ATOM 274 CB GLU A 16 2.295 8.483 4.706 1.00 0.00 C ATOM 275 CG GLU A 16 2.776 7.430 5.691 1.00 0.00 C ATOM 276 CD GLU A 16 1.634 6.677 6.344 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.577 7.296 6.588 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.796 5.468 6.611 1.00 0.00 O ATOM 0 H GLU A 16 4.250 9.963 4.335 1.00 0.00 H new ATOM 0 HA GLU A 16 3.424 7.488 3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.366 9.465 5.173 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.241 8.310 4.488 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.424 6.722 5.173 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.379 7.908 6.463 1.00 0.00 H new ATOM 285 N LEU A 17 1.316 8.063 1.786 1.00 0.00 N ATOM 286 CA LEU A 17 0.397 8.379 0.697 1.00 0.00 C ATOM 287 C LEU A 17 -1.043 8.063 1.089 1.00 0.00 C ATOM 288 O LEU A 17 -1.323 7.016 1.671 1.00 0.00 O ATOM 289 CB LEU A 17 0.777 7.596 -0.561 1.00 0.00 C ATOM 290 CG LEU A 17 -0.148 7.812 -1.761 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.418 8.878 -2.687 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.358 6.506 -2.514 1.00 0.00 C ATOM 0 H LEU A 17 1.234 7.112 2.144 1.00 0.00 H new ATOM 0 HA LEU A 17 0.472 9.447 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.792 7.871 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.791 6.533 -0.319 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.115 8.156 -1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.253 9.018 -3.534 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.516 9.818 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.397 8.564 -3.048 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.018 6.678 -3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.602 6.133 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.809 5.770 -1.848 1.00 0.00 H new ATOM 304 N THR A 18 -1.952 8.977 0.766 1.00 0.00 N ATOM 305 CA THR A 18 -3.364 8.797 1.085 1.00 0.00 C ATOM 306 C THR A 18 -4.097 8.110 -0.063 1.00 0.00 C ATOM 307 O THR A 18 -4.070 8.580 -1.200 1.00 0.00 O ATOM 308 CB THR A 18 -4.017 10.146 1.387 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.339 10.807 2.441 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.474 10.032 1.778 1.00 0.00 C ATOM 0 H THR A 18 -1.736 9.850 0.284 1.00 0.00 H new ATOM 0 HA THR A 18 -3.433 8.163 1.969 1.00 0.00 H new ATOM 0 HB THR A 18 -3.951 10.713 0.458 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.771 11.669 2.618 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.876 11.025 1.979 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.034 9.572 0.964 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.563 9.417 2.673 1.00 0.00 H new ATOM 318 N LEU A 19 -4.751 6.995 0.244 1.00 0.00 N ATOM 319 CA LEU A 19 -5.492 6.243 -0.762 1.00 0.00 C ATOM 320 C LEU A 19 -6.734 5.598 -0.153 1.00 0.00 C ATOM 321 O LEU A 19 -6.683 5.047 0.946 1.00 0.00 O ATOM 322 CB LEU A 19 -4.599 5.170 -1.388 1.00 0.00 C ATOM 323 CG LEU A 19 -4.131 4.074 -0.429 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.447 2.953 -1.195 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.196 4.651 0.623 1.00 0.00 C ATOM 0 H LEU A 19 -4.783 6.592 1.181 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.810 6.938 -1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.140 4.704 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.722 5.654 -1.817 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.004 3.661 0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.120 2.182 -0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.147 2.522 -1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.583 3.350 -1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.873 3.858 1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.326 5.090 0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.719 5.420 1.192 1.00 0.00 H new ATOM 337 N GLN A 20 -7.847 5.671 -0.876 1.00 0.00 N ATOM 338 CA GLN A 20 -9.102 5.096 -0.408 1.00 0.00 C ATOM 339 C GLN A 20 -9.289 3.682 -0.949 1.00 0.00 C ATOM 340 O GLN A 20 -8.598 3.266 -1.879 1.00 0.00 O ATOM 341 CB GLN A 20 -10.280 5.977 -0.828 1.00 0.00 C ATOM 342 CG GLN A 20 -11.328 6.147 0.260 1.00 0.00 C ATOM 343 CD GLN A 20 -12.681 6.550 -0.293 1.00 0.00 C ATOM 344 OE1 GLN A 20 -13.195 5.929 -1.224 1.00 0.00 O ATOM 345 NE2 GLN A 20 -13.266 7.596 0.279 1.00 0.00 N ATOM 0 H GLN A 20 -7.905 6.123 -1.789 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.066 5.046 0.680 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.905 6.959 -1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.751 5.544 -1.711 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.429 5.212 0.812 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.990 6.902 0.970 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.804 8.081 1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.177 7.914 -0.051 1.00 0.00 H new ATOM 354 N LYS A 21 -10.227 2.946 -0.358 1.00 0.00 N ATOM 355 CA LYS A 21 -10.508 1.574 -0.776 1.00 0.00 C ATOM 356 C LYS A 21 -10.650 1.476 -2.292 1.00 0.00 C ATOM 357 O LYS A 21 -11.053 2.434 -2.952 1.00 0.00 O ATOM 358 CB LYS A 21 -11.784 1.067 -0.103 1.00 0.00 C ATOM 359 CG LYS A 21 -11.736 1.123 1.416 1.00 0.00 C ATOM 360 CD LYS A 21 -12.663 2.195 1.969 1.00 0.00 C ATOM 361 CE LYS A 21 -13.415 1.704 3.196 1.00 0.00 C ATOM 362 NZ LYS A 21 -14.805 1.285 2.865 1.00 0.00 N ATOM 0 H LYS A 21 -10.807 3.277 0.413 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.666 0.953 -0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.629 1.659 -0.453 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.965 0.038 -0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.017 0.153 1.825 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.715 1.322 1.741 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.083 3.081 2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.375 2.493 1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.879 0.865 3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.443 2.495 3.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.284 0.957 3.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.325 2.092 2.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.778 0.512 2.169 1.00 0.00 H new ATOM 376 N GLY A 22 -10.318 0.310 -2.837 1.00 0.00 N ATOM 377 CA GLY A 22 -10.416 0.106 -4.270 1.00 0.00 C ATOM 378 C GLY A 22 -9.127 0.437 -5.000 1.00 0.00 C ATOM 379 O GLY A 22 -8.948 0.056 -6.156 1.00 0.00 O ATOM 0 H GLY A 22 -9.983 -0.497 -2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.684 -0.932 -4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.222 0.724 -4.666 1.00 0.00 H new ATOM 383 N ASP A 23 -8.227 1.148 -4.326 1.00 0.00 N ATOM 384 CA ASP A 23 -6.952 1.528 -4.925 1.00 0.00 C ATOM 385 C ASP A 23 -5.959 0.371 -4.877 1.00 0.00 C ATOM 386 O ASP A 23 -5.765 -0.251 -3.832 1.00 0.00 O ATOM 387 CB ASP A 23 -6.370 2.746 -4.204 1.00 0.00 C ATOM 388 CG ASP A 23 -6.755 4.051 -4.871 1.00 0.00 C ATOM 389 OD1 ASP A 23 -6.686 4.125 -6.116 1.00 0.00 O ATOM 390 OD2 ASP A 23 -7.126 5.000 -4.149 1.00 0.00 O ATOM 0 H ASP A 23 -8.357 1.472 -3.367 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.132 1.783 -5.969 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.717 2.753 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.284 2.663 -4.175 1.00 0.00 H new ATOM 395 N ILE A 24 -5.331 0.091 -6.014 1.00 0.00 N ATOM 396 CA ILE A 24 -4.355 -0.988 -6.103 1.00 0.00 C ATOM 397 C ILE A 24 -2.961 -0.441 -6.399 1.00 0.00 C ATOM 398 O ILE A 24 -2.793 0.423 -7.260 1.00 0.00 O ATOM 399 CB ILE A 24 -4.743 -2.008 -7.194 1.00 0.00 C ATOM 400 CG1 ILE A 24 -3.779 -3.198 -7.181 1.00 0.00 C ATOM 401 CG2 ILE A 24 -4.759 -1.345 -8.564 1.00 0.00 C ATOM 402 CD1 ILE A 24 -4.312 -4.398 -6.428 1.00 0.00 C ATOM 0 H ILE A 24 -5.481 0.597 -6.887 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.346 -1.492 -5.136 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.747 -2.376 -6.981 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.562 -3.491 -8.208 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.836 -2.887 -6.732 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.035 -2.080 -9.321 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.485 -0.532 -8.566 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.769 -0.948 -8.788 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.578 -5.203 -6.460 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.503 -4.121 -5.391 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.240 -4.735 -6.890 1.00 0.00 H new ATOM 414 N VAL A 25 -1.966 -0.947 -5.679 1.00 0.00 N ATOM 415 CA VAL A 25 -0.589 -0.506 -5.866 1.00 0.00 C ATOM 416 C VAL A 25 0.358 -1.693 -6.003 1.00 0.00 C ATOM 417 O VAL A 25 0.065 -2.793 -5.533 1.00 0.00 O ATOM 418 CB VAL A 25 -0.120 0.377 -4.695 1.00 0.00 C ATOM 419 CG1 VAL A 25 -0.910 1.676 -4.655 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.246 -0.373 -3.377 1.00 0.00 C ATOM 0 H VAL A 25 -2.087 -1.662 -4.962 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.567 0.078 -6.786 1.00 0.00 H new ATOM 0 HB VAL A 25 0.931 0.623 -4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.564 2.287 -3.821 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.763 2.220 -5.588 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.969 1.454 -4.527 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.090 0.267 -2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.287 -0.651 -3.215 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.369 -1.272 -3.410 1.00 0.00 H new ATOM 430 N TYR A 26 1.496 -1.461 -6.651 1.00 0.00 N ATOM 431 CA TYR A 26 2.490 -2.509 -6.852 1.00 0.00 C ATOM 432 C TYR A 26 3.602 -2.408 -5.813 1.00 0.00 C ATOM 433 O TYR A 26 4.458 -1.526 -5.888 1.00 0.00 O ATOM 434 CB TYR A 26 3.080 -2.417 -8.260 1.00 0.00 C ATOM 435 CG TYR A 26 2.044 -2.499 -9.358 1.00 0.00 C ATOM 436 CD1 TYR A 26 1.145 -1.461 -9.570 1.00 0.00 C ATOM 437 CD2 TYR A 26 1.964 -3.614 -10.182 1.00 0.00 C ATOM 438 CE1 TYR A 26 0.196 -1.533 -10.572 1.00 0.00 C ATOM 439 CE2 TYR A 26 1.018 -3.693 -11.186 1.00 0.00 C ATOM 440 CZ TYR A 26 0.137 -2.650 -11.377 1.00 0.00 C ATOM 441 OH TYR A 26 -0.807 -2.725 -12.375 1.00 0.00 O ATOM 0 H TYR A 26 1.752 -0.556 -7.046 1.00 0.00 H new ATOM 0 HA TYR A 26 1.996 -3.473 -6.736 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.625 -1.478 -8.356 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.804 -3.221 -8.395 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.189 -0.584 -8.942 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.653 -4.433 -10.036 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.496 -0.718 -10.723 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.969 -4.567 -11.818 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.713 -3.577 -12.851 1.00 0.00 H new ATOM 451 N ILE A 27 3.580 -3.315 -4.843 1.00 0.00 N ATOM 452 CA ILE A 27 4.584 -3.329 -3.785 1.00 0.00 C ATOM 453 C ILE A 27 5.863 -4.017 -4.248 1.00 0.00 C ATOM 454 O ILE A 27 5.815 -5.035 -4.940 1.00 0.00 O ATOM 455 CB ILE A 27 4.064 -4.039 -2.517 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.563 -3.790 -2.327 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.840 -3.572 -1.295 1.00 0.00 C ATOM 458 CD1 ILE A 27 2.166 -2.333 -2.448 1.00 0.00 C ATOM 0 H ILE A 27 2.878 -4.051 -4.767 1.00 0.00 H new ATOM 0 HA ILE A 27 4.799 -2.288 -3.545 1.00 0.00 H new ATOM 0 HB ILE A 27 4.216 -5.111 -2.639 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.011 -4.370 -3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.264 -4.158 -1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.463 -4.081 -0.408 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.897 -3.804 -1.425 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.717 -2.496 -1.176 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.090 -2.236 -2.302 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.689 -1.749 -1.691 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.432 -1.964 -3.439 1.00 0.00 H new ATOM 470 N HIS A 28 7.005 -3.457 -3.863 1.00 0.00 N ATOM 471 CA HIS A 28 8.296 -4.021 -4.241 1.00 0.00 C ATOM 472 C HIS A 28 8.791 -5.000 -3.181 1.00 0.00 C ATOM 473 O HIS A 28 9.057 -6.166 -3.473 1.00 0.00 O ATOM 474 CB HIS A 28 9.323 -2.905 -4.449 1.00 0.00 C ATOM 475 CG HIS A 28 9.903 -2.876 -5.829 1.00 0.00 C ATOM 476 ND1 HIS A 28 11.251 -2.716 -6.076 1.00 0.00 N ATOM 477 CD2 HIS A 28 9.311 -2.988 -7.042 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.462 -2.730 -7.380 1.00 0.00 C ATOM 479 NE2 HIS A 28 10.302 -2.894 -7.988 1.00 0.00 N ATOM 0 H HIS A 28 7.063 -2.615 -3.291 1.00 0.00 H new ATOM 0 HA HIS A 28 8.170 -4.564 -5.178 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.851 -1.945 -4.242 1.00 0.00 H new ATOM 0 HB3 HIS A 28 10.130 -3.026 -3.727 1.00 0.00 H new ATOM 0 HD2 HIS A 28 8.256 -3.126 -7.230 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.421 -2.625 -7.866 1.00 0.00 H new ATOM 0 HE2 HIS A 28 10.164 -2.943 -8.997 1.00 0.00 H new ATOM 488 N LYS A 29 8.908 -4.518 -1.948 1.00 0.00 N ATOM 489 CA LYS A 29 9.367 -5.350 -0.841 1.00 0.00 C ATOM 490 C LYS A 29 8.392 -5.274 0.329 1.00 0.00 C ATOM 491 O LYS A 29 7.777 -4.235 0.570 1.00 0.00 O ATOM 492 CB LYS A 29 10.762 -4.914 -0.388 1.00 0.00 C ATOM 493 CG LYS A 29 10.827 -3.467 0.074 1.00 0.00 C ATOM 494 CD LYS A 29 11.108 -2.523 -1.085 1.00 0.00 C ATOM 495 CE LYS A 29 10.086 -1.399 -1.150 1.00 0.00 C ATOM 496 NZ LYS A 29 10.119 -0.689 -2.460 1.00 0.00 N ATOM 0 H LYS A 29 8.691 -3.555 -1.690 1.00 0.00 H new ATOM 0 HA LYS A 29 9.415 -6.382 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.090 -5.561 0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.463 -5.056 -1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.884 -3.193 0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.606 -3.360 0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.107 -2.101 -0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.096 -3.081 -2.021 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.089 -1.806 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.278 -0.687 -0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.490 0.273 -2.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.733 -1.207 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.157 -0.637 -2.851 1.00 0.00 H new ATOM 510 N GLU A 30 8.252 -6.380 1.051 1.00 0.00 N ATOM 511 CA GLU A 30 7.348 -6.436 2.194 1.00 0.00 C ATOM 512 C GLU A 30 8.091 -6.202 3.496 1.00 0.00 C ATOM 513 O GLU A 30 8.873 -7.042 3.942 1.00 0.00 O ATOM 514 CB GLU A 30 6.622 -7.781 2.241 1.00 0.00 C ATOM 515 CG GLU A 30 6.161 -8.274 0.878 1.00 0.00 C ATOM 516 CD GLU A 30 6.798 -9.595 0.488 1.00 0.00 C ATOM 517 OE1 GLU A 30 8.043 -9.688 0.525 1.00 0.00 O ATOM 518 OE2 GLU A 30 6.051 -10.536 0.147 1.00 0.00 O ATOM 0 H GLU A 30 8.752 -7.249 0.865 1.00 0.00 H new ATOM 0 HA GLU A 30 6.613 -5.640 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.284 -8.526 2.682 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.757 -7.694 2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.077 -8.386 0.884 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.400 -7.523 0.125 1.00 0.00 H new ATOM 525 N VAL A 31 7.827 -5.056 4.111 1.00 0.00 N ATOM 526 CA VAL A 31 8.455 -4.712 5.375 1.00 0.00 C ATOM 527 C VAL A 31 7.535 -5.076 6.531 1.00 0.00 C ATOM 528 O VAL A 31 6.657 -4.305 6.917 1.00 0.00 O ATOM 529 CB VAL A 31 8.823 -3.215 5.474 1.00 0.00 C ATOM 530 CG1 VAL A 31 10.278 -3.051 5.891 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.559 -2.486 4.161 1.00 0.00 C ATOM 0 H VAL A 31 7.182 -4.351 3.753 1.00 0.00 H new ATOM 0 HA VAL A 31 9.381 -5.284 5.429 1.00 0.00 H new ATOM 0 HB VAL A 31 8.186 -2.766 6.236 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.521 -1.990 5.956 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.433 -3.519 6.863 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.924 -3.526 5.153 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.829 -1.435 4.267 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.157 -2.936 3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.502 -2.565 3.907 1.00 0.00 H new ATOM 541 N ASP A 32 7.745 -6.267 7.063 1.00 0.00 N ATOM 542 CA ASP A 32 6.942 -6.780 8.171 1.00 0.00 C ATOM 543 C ASP A 32 7.086 -5.922 9.430 1.00 0.00 C ATOM 544 O ASP A 32 6.348 -6.107 10.397 1.00 0.00 O ATOM 545 CB ASP A 32 7.340 -8.224 8.484 1.00 0.00 C ATOM 546 CG ASP A 32 8.834 -8.381 8.688 1.00 0.00 C ATOM 547 OD1 ASP A 32 9.326 -8.022 9.779 1.00 0.00 O ATOM 548 OD2 ASP A 32 9.513 -8.863 7.757 1.00 0.00 O ATOM 0 H ASP A 32 8.472 -6.907 6.745 1.00 0.00 H new ATOM 0 HA ASP A 32 5.898 -6.743 7.860 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.817 -8.556 9.381 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.017 -8.872 7.669 1.00 0.00 H new ATOM 553 N LYS A 33 8.029 -4.980 9.417 1.00 0.00 N ATOM 554 CA LYS A 33 8.248 -4.100 10.563 1.00 0.00 C ATOM 555 C LYS A 33 6.946 -3.428 11.008 1.00 0.00 C ATOM 556 O LYS A 33 6.847 -2.959 12.141 1.00 0.00 O ATOM 557 CB LYS A 33 9.289 -3.034 10.219 1.00 0.00 C ATOM 558 CG LYS A 33 8.842 -2.079 9.123 1.00 0.00 C ATOM 559 CD LYS A 33 9.911 -1.043 8.815 1.00 0.00 C ATOM 560 CE LYS A 33 9.436 -0.045 7.772 1.00 0.00 C ATOM 561 NZ LYS A 33 10.073 1.289 7.948 1.00 0.00 N ATOM 0 H LYS A 33 8.651 -4.808 8.628 1.00 0.00 H new ATOM 0 HA LYS A 33 8.614 -4.712 11.387 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.521 -2.461 11.117 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.211 -3.525 9.908 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.610 -2.643 8.220 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.925 -1.576 9.429 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.181 -0.514 9.729 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.811 -1.543 8.458 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.661 -0.426 6.776 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.353 0.059 7.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.722 1.940 7.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.837 1.665 8.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.105 1.195 7.861 1.00 0.00 H new ATOM 575 N ASN A 34 5.962 -3.387 10.099 1.00 0.00 N ATOM 576 CA ASN A 34 4.643 -2.780 10.349 1.00 0.00 C ATOM 577 C ASN A 34 4.389 -1.627 9.379 1.00 0.00 C ATOM 578 O ASN A 34 3.602 -0.724 9.664 1.00 0.00 O ATOM 579 CB ASN A 34 4.495 -2.285 11.795 1.00 0.00 C ATOM 580 CG ASN A 34 3.094 -1.790 12.099 1.00 0.00 C ATOM 581 OD1 ASN A 34 2.179 -1.943 11.290 1.00 0.00 O ATOM 582 ND2 ASN A 34 2.920 -1.192 13.272 1.00 0.00 N ATOM 0 H ASN A 34 6.058 -3.777 9.161 1.00 0.00 H new ATOM 0 HA ASN A 34 3.900 -3.561 10.188 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.748 -3.094 12.480 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.208 -1.481 11.975 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.999 -0.838 13.532 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.707 -1.087 13.912 1.00 0.00 H new ATOM 589 N TRP A 35 5.055 -1.669 8.228 1.00 0.00 N ATOM 590 CA TRP A 35 4.898 -0.635 7.213 1.00 0.00 C ATOM 591 C TRP A 35 5.333 -1.162 5.849 1.00 0.00 C ATOM 592 O TRP A 35 6.503 -1.477 5.642 1.00 0.00 O ATOM 593 CB TRP A 35 5.727 0.599 7.588 1.00 0.00 C ATOM 594 CG TRP A 35 4.952 1.885 7.598 1.00 0.00 C ATOM 595 CD1 TRP A 35 3.597 2.038 7.496 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.495 3.204 7.721 1.00 0.00 C ATOM 597 NE1 TRP A 35 3.268 3.371 7.545 1.00 0.00 N ATOM 598 CE2 TRP A 35 4.415 4.107 7.683 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.791 3.710 7.859 1.00 0.00 C ATOM 600 CZ2 TRP A 35 4.593 5.485 7.779 1.00 0.00 C ATOM 601 CZ3 TRP A 35 6.966 5.078 7.954 1.00 0.00 C ATOM 602 CH2 TRP A 35 5.872 5.951 7.914 1.00 0.00 C ATOM 0 H TRP A 35 5.709 -2.410 7.976 1.00 0.00 H new ATOM 0 HA TRP A 35 3.846 -0.353 7.160 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.162 0.443 8.575 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.555 0.693 6.885 1.00 0.00 H new ATOM 0 HD1 TRP A 35 2.889 1.229 7.392 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.323 3.751 7.488 1.00 0.00 H new ATOM 0 HE3 TRP A 35 7.640 3.044 7.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 3.752 6.161 7.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 7.963 5.480 8.061 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.042 7.015 7.991 1.00 0.00 H new ATOM 613 N LEU A 36 4.385 -1.257 4.922 1.00 0.00 N ATOM 614 CA LEU A 36 4.666 -1.747 3.587 1.00 0.00 C ATOM 615 C LEU A 36 5.110 -0.613 2.670 1.00 0.00 C ATOM 616 O LEU A 36 4.563 0.487 2.721 1.00 0.00 O ATOM 617 CB LEU A 36 3.415 -2.402 3.029 1.00 0.00 C ATOM 618 CG LEU A 36 3.596 -3.102 1.692 1.00 0.00 C ATOM 619 CD1 LEU A 36 4.025 -4.543 1.914 1.00 0.00 C ATOM 620 CD2 LEU A 36 2.305 -3.029 0.896 1.00 0.00 C ATOM 0 H LEU A 36 3.411 -0.998 5.078 1.00 0.00 H new ATOM 0 HA LEU A 36 5.477 -2.473 3.641 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.049 -3.128 3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.642 -1.641 2.922 1.00 0.00 H new ATOM 0 HG LEU A 36 4.378 -2.602 1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.152 -5.037 0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.969 -4.562 2.459 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.262 -5.065 2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.439 -3.532 -0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.506 -3.517 1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.042 -1.985 0.724 1.00 0.00 H new ATOM 632 N GLU A 37 6.100 -0.886 1.827 1.00 0.00 N ATOM 633 CA GLU A 37 6.605 0.120 0.900 1.00 0.00 C ATOM 634 C GLU A 37 6.120 -0.151 -0.521 1.00 0.00 C ATOM 635 O GLU A 37 6.372 -1.218 -1.083 1.00 0.00 O ATOM 636 CB GLU A 37 8.133 0.154 0.935 1.00 0.00 C ATOM 637 CG GLU A 37 8.739 1.201 0.015 1.00 0.00 C ATOM 638 CD GLU A 37 10.088 1.695 0.501 1.00 0.00 C ATOM 639 OE1 GLU A 37 10.391 1.510 1.699 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.840 2.267 -0.315 1.00 0.00 O ATOM 0 H GLU A 37 6.567 -1.791 1.766 1.00 0.00 H new ATOM 0 HA GLU A 37 6.220 1.090 1.213 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.461 0.347 1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.517 -0.828 0.657 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.849 0.781 -0.985 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.055 2.046 -0.068 1.00 0.00 H new ATOM 647 N GLY A 38 5.424 0.825 -1.097 1.00 0.00 N ATOM 648 CA GLY A 38 4.915 0.675 -2.447 1.00 0.00 C ATOM 649 C GLY A 38 5.025 1.954 -3.255 1.00 0.00 C ATOM 650 O GLY A 38 5.159 3.041 -2.694 1.00 0.00 O ATOM 0 H GLY A 38 5.204 1.716 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.465 -0.119 -2.953 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.871 0.364 -2.406 1.00 0.00 H new ATOM 654 N GLU A 39 4.971 1.822 -4.576 1.00 0.00 N ATOM 655 CA GLU A 39 5.066 2.973 -5.466 1.00 0.00 C ATOM 656 C GLU A 39 4.068 2.851 -6.614 1.00 0.00 C ATOM 657 O GLU A 39 3.803 1.753 -7.103 1.00 0.00 O ATOM 658 CB GLU A 39 6.490 3.097 -6.013 1.00 0.00 C ATOM 659 CG GLU A 39 7.143 4.435 -5.712 1.00 0.00 C ATOM 660 CD GLU A 39 8.489 4.593 -6.393 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.522 4.631 -7.641 1.00 0.00 O ATOM 662 OE2 GLU A 39 9.510 4.678 -5.678 1.00 0.00 O ATOM 0 H GLU A 39 4.862 0.928 -5.054 1.00 0.00 H new ATOM 0 HA GLU A 39 4.825 3.871 -4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.103 2.300 -5.591 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.470 2.947 -7.092 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.481 5.239 -6.033 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.271 4.539 -4.634 1.00 0.00 H new ATOM 669 N HIS A 40 3.513 3.983 -7.038 1.00 0.00 N ATOM 670 CA HIS A 40 2.542 3.994 -8.125 1.00 0.00 C ATOM 671 C HIS A 40 2.609 5.299 -8.915 1.00 0.00 C ATOM 672 O HIS A 40 2.652 6.386 -8.339 1.00 0.00 O ATOM 673 CB HIS A 40 1.129 3.794 -7.573 1.00 0.00 C ATOM 674 CG HIS A 40 0.158 3.273 -8.585 1.00 0.00 C ATOM 675 ND1 HIS A 40 0.458 2.249 -9.459 1.00 0.00 N ATOM 676 CD2 HIS A 40 -1.116 3.640 -8.862 1.00 0.00 C ATOM 677 CE1 HIS A 40 -0.589 2.009 -10.229 1.00 0.00 C ATOM 678 NE2 HIS A 40 -1.557 2.839 -9.886 1.00 0.00 N ATOM 0 H HIS A 40 3.719 4.902 -6.646 1.00 0.00 H new ATOM 0 HA HIS A 40 2.786 3.174 -8.800 1.00 0.00 H new ATOM 0 HB2 HIS A 40 1.171 3.101 -6.732 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.762 4.744 -7.185 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.680 4.418 -8.369 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.644 1.261 -11.006 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.483 2.879 -10.313 1.00 0.00 H new ATOM 687 N HIS A 41 2.611 5.179 -10.240 1.00 0.00 N ATOM 688 CA HIS A 41 2.665 6.342 -11.121 1.00 0.00 C ATOM 689 C HIS A 41 3.861 7.233 -10.795 1.00 0.00 C ATOM 690 O HIS A 41 3.769 8.459 -10.861 1.00 0.00 O ATOM 691 CB HIS A 41 1.370 7.149 -11.012 1.00 0.00 C ATOM 692 CG HIS A 41 1.252 8.232 -12.040 1.00 0.00 C ATOM 693 ND1 HIS A 41 1.463 8.019 -13.386 1.00 0.00 N ATOM 694 CD2 HIS A 41 0.941 9.544 -11.913 1.00 0.00 C ATOM 695 CE1 HIS A 41 1.289 9.153 -14.042 1.00 0.00 C ATOM 696 NE2 HIS A 41 0.972 10.093 -13.171 1.00 0.00 N ATOM 0 H HIS A 41 2.576 4.284 -10.729 1.00 0.00 H new ATOM 0 HA HIS A 41 2.780 5.980 -12.143 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.521 6.473 -11.109 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.311 7.594 -10.019 1.00 0.00 H new ATOM 0 HD2 HIS A 41 0.711 10.062 -10.993 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.389 9.288 -15.109 1.00 0.00 H new ATOM 0 HE2 HIS A 41 0.781 11.069 -13.396 1.00 0.00 H new ATOM 705 N GLY A 42 4.984 6.611 -10.450 1.00 0.00 N ATOM 706 CA GLY A 42 6.182 7.366 -10.128 1.00 0.00 C ATOM 707 C GLY A 42 6.184 7.913 -8.710 1.00 0.00 C ATOM 708 O GLY A 42 7.210 8.398 -8.233 1.00 0.00 O ATOM 0 H GLY A 42 5.086 5.598 -10.388 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.054 6.726 -10.265 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.281 8.194 -10.830 1.00 0.00 H new ATOM 712 N ARG A 43 5.041 7.841 -8.033 1.00 0.00 N ATOM 713 CA ARG A 43 4.933 8.337 -6.667 1.00 0.00 C ATOM 714 C ARG A 43 5.005 7.188 -5.667 1.00 0.00 C ATOM 715 O ARG A 43 4.454 6.113 -5.903 1.00 0.00 O ATOM 716 CB ARG A 43 3.627 9.114 -6.484 1.00 0.00 C ATOM 717 CG ARG A 43 3.830 10.608 -6.289 1.00 0.00 C ATOM 718 CD ARG A 43 4.512 10.908 -4.964 1.00 0.00 C ATOM 719 NE ARG A 43 3.975 12.111 -4.332 1.00 0.00 N ATOM 720 CZ ARG A 43 4.125 12.401 -3.041 1.00 0.00 C ATOM 721 NH1 ARG A 43 4.797 11.579 -2.243 1.00 0.00 N ATOM 722 NH2 ARG A 43 3.604 13.515 -2.547 1.00 0.00 N ATOM 0 H ARG A 43 4.179 7.445 -8.408 1.00 0.00 H new ATOM 0 HA ARG A 43 5.771 9.008 -6.481 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.993 8.953 -7.356 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.093 8.713 -5.623 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.431 11.005 -7.107 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.866 11.115 -6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.388 10.059 -4.292 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.583 11.031 -5.127 1.00 0.00 H new ATOM 0 HE ARG A 43 3.455 12.767 -4.914 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.201 10.721 -2.618 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.909 11.806 -1.255 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.088 14.150 -3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.719 13.737 -1.558 1.00 0.00 H new ATOM 736 N LEU A 44 5.688 7.420 -4.552 1.00 0.00 N ATOM 737 CA LEU A 44 5.831 6.398 -3.522 1.00 0.00 C ATOM 738 C LEU A 44 4.811 6.599 -2.405 1.00 0.00 C ATOM 739 O LEU A 44 4.687 7.691 -1.850 1.00 0.00 O ATOM 740 CB LEU A 44 7.256 6.405 -2.954 1.00 0.00 C ATOM 741 CG LEU A 44 7.543 7.473 -1.893 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.879 7.206 -1.218 1.00 0.00 C ATOM 743 CD2 LEU A 44 7.528 8.862 -2.514 1.00 0.00 C ATOM 0 H LEU A 44 6.150 8.304 -4.338 1.00 0.00 H new ATOM 0 HA LEU A 44 5.643 5.427 -3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.460 5.425 -2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.956 6.541 -3.779 1.00 0.00 H new ATOM 0 HG LEU A 44 6.759 7.427 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.067 7.974 -0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.855 6.228 -0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.674 7.225 -1.964 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.734 9.607 -1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.291 8.922 -3.290 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.549 9.054 -2.952 1.00 0.00 H new ATOM 755 N GLY A 45 4.085 5.535 -2.082 1.00 0.00 N ATOM 756 CA GLY A 45 3.085 5.606 -1.033 1.00 0.00 C ATOM 757 C GLY A 45 3.206 4.459 -0.051 1.00 0.00 C ATOM 758 O GLY A 45 3.103 3.293 -0.432 1.00 0.00 O ATOM 0 H GLY A 45 4.171 4.622 -2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.186 6.551 -0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.091 5.597 -1.480 1.00 0.00 H new ATOM 762 N ILE A 46 3.437 4.788 1.214 1.00 0.00 N ATOM 763 CA ILE A 46 3.586 3.775 2.247 1.00 0.00 C ATOM 764 C ILE A 46 2.484 3.882 3.298 1.00 0.00 C ATOM 765 O ILE A 46 2.001 4.973 3.601 1.00 0.00 O ATOM 766 CB ILE A 46 4.965 3.903 2.922 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.056 3.857 1.852 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.179 2.811 3.964 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.459 3.828 2.411 1.00 0.00 C ATOM 0 H ILE A 46 3.525 5.748 1.547 1.00 0.00 H new ATOM 0 HA ILE A 46 3.505 2.799 1.769 1.00 0.00 H new ATOM 0 HB ILE A 46 5.012 4.858 3.445 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.905 2.975 1.230 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.952 4.726 1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.161 2.931 4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.410 2.886 4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.119 1.834 3.485 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.177 3.796 1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.631 4.723 3.009 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.583 2.944 3.037 1.00 0.00 H new ATOM 781 N PHE A 47 2.097 2.736 3.848 1.00 0.00 N ATOM 782 CA PHE A 47 1.057 2.680 4.867 1.00 0.00 C ATOM 783 C PHE A 47 1.146 1.370 5.649 1.00 0.00 C ATOM 784 O PHE A 47 1.734 0.398 5.176 1.00 0.00 O ATOM 785 CB PHE A 47 -0.326 2.818 4.228 1.00 0.00 C ATOM 786 CG PHE A 47 -0.683 1.681 3.312 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.283 1.691 1.986 1.00 0.00 C ATOM 788 CD2 PHE A 47 -1.419 0.604 3.779 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.610 0.647 1.141 1.00 0.00 C ATOM 790 CE2 PHE A 47 -1.749 -0.443 2.939 1.00 0.00 C ATOM 791 CZ PHE A 47 -1.344 -0.421 1.619 1.00 0.00 C ATOM 0 H PHE A 47 2.492 1.828 3.602 1.00 0.00 H new ATOM 0 HA PHE A 47 1.208 3.510 5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.076 2.887 5.016 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.366 3.752 3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.291 2.524 1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.738 0.582 4.810 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.292 0.666 0.109 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -2.323 -1.277 3.315 1.00 0.00 H new ATOM 0 HZ PHE A 47 -1.601 -1.238 0.961 1.00 0.00 H new ATOM 801 N PRO A 48 0.564 1.325 6.859 1.00 0.00 N ATOM 802 CA PRO A 48 0.588 0.122 7.698 1.00 0.00 C ATOM 803 C PRO A 48 0.074 -1.109 6.958 1.00 0.00 C ATOM 804 O PRO A 48 -0.915 -1.039 6.228 1.00 0.00 O ATOM 805 CB PRO A 48 -0.341 0.476 8.861 1.00 0.00 C ATOM 806 CG PRO A 48 -0.327 1.965 8.922 1.00 0.00 C ATOM 807 CD PRO A 48 -0.159 2.436 7.504 1.00 0.00 C ATOM 0 HA PRO A 48 1.600 -0.136 8.011 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.349 0.097 8.691 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.011 0.039 9.795 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.253 2.347 9.353 1.00 0.00 H new ATOM 0 HG3 PRO A 48 0.488 2.322 9.551 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.121 2.621 7.025 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.407 3.366 7.454 1.00 0.00 H new ATOM 815 N ALA A 49 0.754 -2.234 7.151 1.00 0.00 N ATOM 816 CA ALA A 49 0.371 -3.483 6.501 1.00 0.00 C ATOM 817 C ALA A 49 -0.974 -3.995 7.013 1.00 0.00 C ATOM 818 O ALA A 49 -1.573 -4.890 6.418 1.00 0.00 O ATOM 819 CB ALA A 49 1.449 -4.536 6.709 1.00 0.00 C ATOM 0 H ALA A 49 1.574 -2.307 7.753 1.00 0.00 H new ATOM 0 HA ALA A 49 0.266 -3.284 5.435 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.151 -5.463 6.219 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.388 -4.185 6.281 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.581 -4.716 7.776 1.00 0.00 H new ATOM 825 N ASN A 50 -1.447 -3.425 8.120 1.00 0.00 N ATOM 826 CA ASN A 50 -2.720 -3.833 8.704 1.00 0.00 C ATOM 827 C ASN A 50 -3.885 -3.030 8.122 1.00 0.00 C ATOM 828 O ASN A 50 -4.987 -3.041 8.669 1.00 0.00 O ATOM 829 CB ASN A 50 -2.680 -3.668 10.225 1.00 0.00 C ATOM 830 CG ASN A 50 -3.215 -4.887 10.951 1.00 0.00 C ATOM 831 OD1 ASN A 50 -3.294 -5.977 10.384 1.00 0.00 O ATOM 832 ND2 ASN A 50 -3.584 -4.709 12.214 1.00 0.00 N ATOM 0 H ASN A 50 -0.968 -2.681 8.628 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.878 -4.883 8.459 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.654 -3.481 10.541 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.265 -2.793 10.509 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.950 -5.493 12.754 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.501 -3.788 12.644 1.00 0.00 H new ATOM 839 N TYR A 51 -3.638 -2.334 7.014 1.00 0.00 N ATOM 840 CA TYR A 51 -4.673 -1.533 6.370 1.00 0.00 C ATOM 841 C TYR A 51 -4.964 -2.037 4.956 1.00 0.00 C ATOM 842 O TYR A 51 -5.604 -1.346 4.162 1.00 0.00 O ATOM 843 CB TYR A 51 -4.250 -0.062 6.323 1.00 0.00 C ATOM 844 CG TYR A 51 -5.247 0.877 6.963 1.00 0.00 C ATOM 845 CD1 TYR A 51 -5.197 1.153 8.324 1.00 0.00 C ATOM 846 CD2 TYR A 51 -6.239 1.488 6.206 1.00 0.00 C ATOM 847 CE1 TYR A 51 -6.106 2.011 8.912 1.00 0.00 C ATOM 848 CE2 TYR A 51 -7.152 2.348 6.787 1.00 0.00 C ATOM 849 CZ TYR A 51 -7.082 2.606 8.140 1.00 0.00 C ATOM 850 OH TYR A 51 -7.989 3.461 8.722 1.00 0.00 O ATOM 0 H TYR A 51 -2.732 -2.309 6.546 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.585 -1.627 6.959 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.288 0.047 6.824 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.103 0.232 5.284 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.435 0.689 8.932 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.298 1.288 5.146 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.053 2.215 9.971 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.916 2.816 6.184 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.414 4.009 8.029 1.00 0.00 H new ATOM 860 N VAL A 52 -4.492 -3.242 4.645 1.00 0.00 N ATOM 861 CA VAL A 52 -4.706 -3.830 3.328 1.00 0.00 C ATOM 862 C VAL A 52 -4.639 -5.353 3.390 1.00 0.00 C ATOM 863 O VAL A 52 -4.062 -5.921 4.317 1.00 0.00 O ATOM 864 CB VAL A 52 -3.669 -3.317 2.309 1.00 0.00 C ATOM 865 CG1 VAL A 52 -2.260 -3.704 2.733 1.00 0.00 C ATOM 866 CG2 VAL A 52 -3.978 -3.845 0.916 1.00 0.00 C ATOM 0 H VAL A 52 -3.960 -3.829 5.287 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.701 -3.528 3.002 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.728 -2.229 2.281 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.544 -3.332 2.000 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.041 -3.268 3.708 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.184 -4.790 2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.234 -3.471 0.212 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.953 -4.935 0.926 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.969 -3.508 0.611 1.00 0.00 H new ATOM 876 N GLU A 53 -5.232 -6.009 2.397 1.00 0.00 N ATOM 877 CA GLU A 53 -5.238 -7.466 2.340 1.00 0.00 C ATOM 878 C GLU A 53 -4.450 -7.968 1.134 1.00 0.00 C ATOM 879 O GLU A 53 -4.579 -7.436 0.031 1.00 0.00 O ATOM 880 CB GLU A 53 -6.676 -7.989 2.280 1.00 0.00 C ATOM 881 CG GLU A 53 -7.233 -8.391 3.636 1.00 0.00 C ATOM 882 CD GLU A 53 -8.161 -9.586 3.552 1.00 0.00 C ATOM 883 OE1 GLU A 53 -9.296 -9.424 3.055 1.00 0.00 O ATOM 884 OE2 GLU A 53 -7.755 -10.686 3.984 1.00 0.00 O ATOM 0 H GLU A 53 -5.714 -5.555 1.622 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.759 -7.842 3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.316 -7.220 1.847 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.714 -8.849 1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.408 -8.623 4.310 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.771 -7.547 4.069 1.00 0.00 H new ATOM 891 N VAL A 54 -3.635 -8.995 1.351 1.00 0.00 N ATOM 892 CA VAL A 54 -2.827 -9.569 0.282 1.00 0.00 C ATOM 893 C VAL A 54 -3.688 -10.375 -0.684 1.00 0.00 C ATOM 894 O VAL A 54 -4.375 -11.315 -0.283 1.00 0.00 O ATOM 895 CB VAL A 54 -1.717 -10.477 0.842 1.00 0.00 C ATOM 896 CG1 VAL A 54 -0.764 -10.903 -0.265 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.965 -9.774 1.962 1.00 0.00 C ATOM 0 H VAL A 54 -3.517 -9.447 2.258 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.369 -8.736 -0.251 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.181 -11.373 1.254 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.013 -11.544 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.316 -11.450 -1.029 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.306 -10.020 -0.711 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.185 -10.432 2.345 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.513 -8.859 1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.658 -9.527 2.766 1.00 0.00 H new ATOM 907 N LEU A 55 -3.645 -10.003 -1.959 1.00 0.00 N ATOM 908 CA LEU A 55 -4.422 -10.692 -2.983 1.00 0.00 C ATOM 909 C LEU A 55 -4.076 -10.166 -4.375 1.00 0.00 C ATOM 910 O LEU A 55 -4.862 -9.443 -4.988 1.00 0.00 O ATOM 911 CB LEU A 55 -5.919 -10.525 -2.717 1.00 0.00 C ATOM 912 CG LEU A 55 -6.375 -9.085 -2.462 1.00 0.00 C ATOM 913 CD1 LEU A 55 -7.220 -8.575 -3.620 1.00 0.00 C ATOM 914 CD2 LEU A 55 -7.150 -8.992 -1.155 1.00 0.00 C ATOM 0 H LEU A 55 -3.080 -9.228 -2.308 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.171 -11.752 -2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.470 -10.919 -3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.189 -11.134 -1.854 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.488 -8.456 -2.382 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.533 -7.551 -3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.633 -8.601 -4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.100 -9.208 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.465 -7.961 -0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.028 -9.636 -1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.513 -9.312 -0.331 1.00 0.00 H new ATOM 926 N PRO A 56 -2.889 -10.523 -4.894 1.00 0.00 N ATOM 927 CA PRO A 56 -2.443 -10.083 -6.219 1.00 0.00 C ATOM 928 C PRO A 56 -3.474 -10.375 -7.303 1.00 0.00 C ATOM 929 O PRO A 56 -3.666 -11.525 -7.699 1.00 0.00 O ATOM 930 CB PRO A 56 -1.171 -10.900 -6.458 1.00 0.00 C ATOM 931 CG PRO A 56 -0.670 -11.228 -5.095 1.00 0.00 C ATOM 932 CD PRO A 56 -1.890 -11.383 -4.231 1.00 0.00 C ATOM 0 HA PRO A 56 -2.286 -9.005 -6.258 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -1.382 -11.803 -7.030 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.435 -10.329 -7.024 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.081 -12.145 -5.106 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.022 -10.437 -4.717 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.220 -12.421 -4.185 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.700 -11.063 -3.207 1.00 0.00 H new ATOM 940 N LEU A 57 -4.136 -9.326 -7.781 1.00 0.00 N ATOM 941 CA LEU A 57 -5.148 -9.470 -8.821 1.00 0.00 C ATOM 942 C LEU A 57 -4.503 -9.527 -10.202 1.00 0.00 C ATOM 943 O LEU A 57 -3.280 -9.465 -10.329 1.00 0.00 O ATOM 944 CB LEU A 57 -6.144 -8.311 -8.756 1.00 0.00 C ATOM 945 CG LEU A 57 -6.971 -8.239 -7.469 1.00 0.00 C ATOM 946 CD1 LEU A 57 -6.428 -7.159 -6.546 1.00 0.00 C ATOM 947 CD2 LEU A 57 -8.436 -7.981 -7.789 1.00 0.00 C ATOM 0 H LEU A 57 -3.990 -8.367 -7.465 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.680 -10.406 -8.650 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.597 -7.375 -8.871 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.825 -8.389 -9.604 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.895 -9.199 -6.958 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -7.028 -7.122 -5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.393 -7.386 -6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.473 -6.193 -7.050 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -9.008 -7.933 -6.862 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.531 -7.036 -8.323 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.820 -8.789 -8.411 1.00 0.00 H new