USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HD1:sc= -4.59 K(o=-6.4,f=-9.7!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -1.77 K(o=-6.4,f=-9.9) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.104 K(o=-0.19,f=-1.2) USER MOD Set 2.2: A 57 ASN : amide:sc= -0.0879 X(o=-0.19,f=-0.011) USER MOD Set 3.1: A 21 THR OG1 : rot -130:sc= -0.0209 USER MOD Set 3.2: A 33 THR OG1 : rot -80:sc= -0.361 USER MOD Set 4.1: A 5 LYS NZ :NH3+ -164:sc= 0.561 (180deg=0) USER MOD Set 4.2: A 7 TYR OH : rot 180:sc= 0.454 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0406 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -4.31 K(o=-4.3,f=-7!) USER MOD Single : A 16 ASN : amide:sc= -0.0105 X(o=-0.01,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.208) USER MOD Single : A 20 SER OG : rot 57:sc= -0.0661 USER MOD Single : A 26 HIS : no HD1:sc= -1.28 X(o=-1.3,f=-1.1) USER MOD Single : A 27 HIS : no HD1:sc= -0.47 K(o=-0.47,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0829 USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0201) USER MOD Single : A 55 THR OG1 : rot 154:sc= -0.347 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -140:sc= -0.473 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -1.79 K(o=-1.8,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.525 -2.097 0.444 1.00 1.06 N ATOM 66 CA LYS A 5 -13.944 -1.279 -0.686 1.00 0.82 C ATOM 67 C LYS A 5 -13.248 -1.826 -1.920 1.00 0.96 C ATOM 68 O LYS A 5 -12.147 -1.400 -2.216 1.00 2.18 O ATOM 69 CB LYS A 5 -13.602 0.205 -0.467 1.00 1.14 C ATOM 70 CG LYS A 5 -14.818 0.952 0.091 1.00 1.59 C ATOM 71 CD LYS A 5 -14.526 2.445 0.277 1.00 1.70 C ATOM 72 CE LYS A 5 -14.645 3.191 -1.059 1.00 2.95 C ATOM 73 NZ LYS A 5 -14.190 4.594 -0.951 1.00 3.96 N ATOM 0 HA LYS A 5 -15.027 -1.327 -0.804 1.00 0.82 H new ATOM 0 HB2 LYS A 5 -12.763 0.294 0.223 1.00 1.14 H new ATOM 0 HB3 LYS A 5 -13.289 0.656 -1.409 1.00 1.14 H new ATOM 0 HG2 LYS A 5 -15.664 0.828 -0.585 1.00 1.59 H new ATOM 0 HG3 LYS A 5 -15.107 0.515 1.047 1.00 1.59 H new ATOM 0 HD2 LYS A 5 -15.223 2.870 1.000 1.00 1.70 H new ATOM 0 HD3 LYS A 5 -13.524 2.577 0.685 1.00 1.70 H new ATOM 0 HE2 LYS A 5 -14.054 2.675 -1.816 1.00 2.95 H new ATOM 0 HE3 LYS A 5 -15.682 3.171 -1.395 1.00 2.95 H new ATOM 0 HZ1 LYS A 5 -14.530 5.133 -1.773 1.00 3.96 H new ATOM 0 HZ2 LYS A 5 -14.569 5.016 -0.079 1.00 3.96 H new ATOM 0 HZ3 LYS A 5 -13.151 4.621 -0.925 1.00 3.96 H new ATOM 87 N TYR A 6 -13.868 -2.792 -2.598 1.00 1.02 N ATOM 88 CA TYR A 6 -13.414 -3.386 -3.844 1.00 0.89 C ATOM 89 C TYR A 6 -13.123 -2.303 -4.882 1.00 0.79 C ATOM 90 O TYR A 6 -14.008 -1.865 -5.610 1.00 0.93 O ATOM 91 CB TYR A 6 -14.473 -4.353 -4.388 1.00 1.10 C ATOM 92 CG TYR A 6 -14.673 -5.597 -3.553 1.00 1.12 C ATOM 93 CD1 TYR A 6 -13.652 -6.561 -3.489 1.00 2.16 C ATOM 94 CD2 TYR A 6 -15.890 -5.814 -2.879 1.00 2.07 C ATOM 95 CE1 TYR A 6 -13.845 -7.745 -2.760 1.00 2.23 C ATOM 96 CE2 TYR A 6 -16.089 -6.995 -2.143 1.00 2.30 C ATOM 97 CZ TYR A 6 -15.064 -7.967 -2.079 1.00 1.59 C ATOM 98 OH TYR A 6 -15.243 -9.120 -1.375 1.00 1.92 O ATOM 0 H TYR A 6 -14.745 -3.198 -2.272 1.00 1.02 H new ATOM 0 HA TYR A 6 -12.495 -3.937 -3.644 1.00 0.89 H new ATOM 0 HB2 TYR A 6 -15.424 -3.825 -4.465 1.00 1.10 H new ATOM 0 HB3 TYR A 6 -14.191 -4.650 -5.398 1.00 1.10 H new ATOM 0 HD1 TYR A 6 -12.717 -6.390 -4.002 1.00 2.16 H new ATOM 0 HD2 TYR A 6 -16.673 -5.071 -2.928 1.00 2.07 H new ATOM 0 HE1 TYR A 6 -13.061 -8.487 -2.719 1.00 2.23 H new ATOM 0 HE2 TYR A 6 -17.023 -7.160 -1.627 1.00 2.30 H new ATOM 0 HH TYR A 6 -16.133 -9.118 -0.965 1.00 1.92 H new ATOM 108 N TYR A 7 -11.879 -1.856 -4.944 1.00 0.58 N ATOM 109 CA TYR A 7 -11.404 -0.850 -5.863 1.00 0.50 C ATOM 110 C TYR A 7 -10.954 -1.512 -7.161 1.00 0.63 C ATOM 111 O TYR A 7 -10.436 -2.627 -7.154 1.00 0.72 O ATOM 112 CB TYR A 7 -10.230 -0.172 -5.177 1.00 0.43 C ATOM 113 CG TYR A 7 -10.610 0.758 -4.041 1.00 0.48 C ATOM 114 CD1 TYR A 7 -11.451 1.859 -4.281 1.00 1.41 C ATOM 115 CD2 TYR A 7 -10.134 0.519 -2.741 1.00 2.05 C ATOM 116 CE1 TYR A 7 -11.808 2.723 -3.230 1.00 1.29 C ATOM 117 CE2 TYR A 7 -10.476 1.378 -1.686 1.00 2.38 C ATOM 118 CZ TYR A 7 -11.304 2.495 -1.928 1.00 1.15 C ATOM 119 OH TYR A 7 -11.622 3.347 -0.909 1.00 1.53 O ATOM 0 H TYR A 7 -11.146 -2.203 -4.326 1.00 0.58 H new ATOM 0 HA TYR A 7 -12.182 -0.129 -6.113 1.00 0.50 H new ATOM 0 HB2 TYR A 7 -9.560 -0.940 -4.791 1.00 0.43 H new ATOM 0 HB3 TYR A 7 -9.670 0.395 -5.921 1.00 0.43 H new ATOM 0 HD1 TYR A 7 -11.825 2.042 -5.278 1.00 1.41 H new ATOM 0 HD2 TYR A 7 -9.499 -0.334 -2.552 1.00 2.05 H new ATOM 0 HE1 TYR A 7 -12.466 3.559 -3.417 1.00 1.29 H new ATOM 0 HE2 TYR A 7 -10.106 1.185 -0.690 1.00 2.38 H new ATOM 0 HH TYR A 7 -11.193 3.043 -0.082 1.00 1.53 H new ATOM 129 N THR A 8 -11.179 -0.874 -8.302 1.00 0.71 N ATOM 130 CA THR A 8 -10.778 -1.412 -9.600 1.00 0.82 C ATOM 131 C THR A 8 -9.314 -1.056 -9.843 1.00 0.79 C ATOM 132 O THR A 8 -8.831 -0.078 -9.286 1.00 0.67 O ATOM 133 CB THR A 8 -11.682 -0.816 -10.690 1.00 0.88 C ATOM 134 OG1 THR A 8 -11.949 0.535 -10.385 1.00 0.96 O ATOM 135 CG2 THR A 8 -13.020 -1.555 -10.768 1.00 0.98 C ATOM 0 H THR A 8 -11.645 0.032 -8.356 1.00 0.71 H new ATOM 0 HA THR A 8 -10.884 -2.497 -9.622 1.00 0.82 H new ATOM 0 HB THR A 8 -11.164 -0.911 -11.644 1.00 0.88 H new ATOM 0 HG1 THR A 8 -12.524 0.920 -11.079 1.00 0.96 H new ATOM 0 HG21 THR A 8 -13.637 -1.109 -11.548 1.00 0.98 H new ATOM 0 HG22 THR A 8 -12.843 -2.605 -11.001 1.00 0.98 H new ATOM 0 HG23 THR A 8 -13.535 -1.478 -9.810 1.00 0.98 H new ATOM 143 N LEU A 9 -8.597 -1.809 -10.686 1.00 0.91 N ATOM 144 CA LEU A 9 -7.172 -1.572 -10.934 1.00 0.89 C ATOM 145 C LEU A 9 -6.923 -0.136 -11.367 1.00 0.76 C ATOM 146 O LEU A 9 -6.049 0.526 -10.816 1.00 0.68 O ATOM 147 CB LEU A 9 -6.607 -2.520 -11.999 1.00 1.06 C ATOM 148 CG LEU A 9 -6.736 -4.014 -11.672 1.00 1.21 C ATOM 149 CD1 LEU A 9 -6.363 -4.308 -10.219 1.00 1.19 C ATOM 150 CD2 LEU A 9 -8.144 -4.536 -11.961 1.00 1.43 C ATOM 0 H LEU A 9 -8.985 -2.593 -11.211 1.00 0.91 H new ATOM 0 HA LEU A 9 -6.660 -1.764 -9.991 1.00 0.89 H new ATOM 0 HB2 LEU A 9 -7.115 -2.325 -12.944 1.00 1.06 H new ATOM 0 HB3 LEU A 9 -5.553 -2.286 -12.150 1.00 1.06 H new ATOM 0 HG LEU A 9 -6.033 -4.535 -12.322 1.00 1.21 H new ATOM 0 HD11 LEU A 9 -6.467 -5.376 -10.026 1.00 1.19 H new ATOM 0 HD12 LEU A 9 -5.331 -4.005 -10.040 1.00 1.19 H new ATOM 0 HD13 LEU A 9 -7.025 -3.753 -9.554 1.00 1.19 H new ATOM 0 HD21 LEU A 9 -8.196 -5.597 -11.717 1.00 1.43 H new ATOM 0 HD22 LEU A 9 -8.866 -3.989 -11.355 1.00 1.43 H new ATOM 0 HD23 LEU A 9 -8.375 -4.395 -13.017 1.00 1.43 H new ATOM 162 N GLU A 10 -7.699 0.345 -12.338 1.00 0.80 N ATOM 163 CA GLU A 10 -7.614 1.720 -12.816 1.00 0.76 C ATOM 164 C GLU A 10 -7.765 2.709 -11.661 1.00 0.67 C ATOM 165 O GLU A 10 -7.126 3.758 -11.679 1.00 0.74 O ATOM 166 CB GLU A 10 -8.685 1.948 -13.892 1.00 0.91 C ATOM 167 CG GLU A 10 -8.042 1.986 -15.281 1.00 1.35 C ATOM 168 CD GLU A 10 -9.082 1.724 -16.366 1.00 1.78 C ATOM 169 OE1 GLU A 10 -9.356 0.526 -16.602 1.00 2.66 O ATOM 170 OE2 GLU A 10 -9.587 2.724 -16.921 1.00 2.73 O ATOM 0 H GLU A 10 -8.407 -0.213 -12.816 1.00 0.80 H new ATOM 0 HA GLU A 10 -6.631 1.889 -13.256 1.00 0.76 H new ATOM 0 HB2 GLU A 10 -9.428 1.152 -13.849 1.00 0.91 H new ATOM 0 HB3 GLU A 10 -9.209 2.884 -13.701 1.00 0.91 H new ATOM 0 HG2 GLU A 10 -7.576 2.958 -15.445 1.00 1.35 H new ATOM 0 HG3 GLU A 10 -7.251 1.239 -15.341 1.00 1.35 H new ATOM 177 N GLU A 11 -8.552 2.354 -10.645 1.00 0.61 N ATOM 178 CA GLU A 11 -8.691 3.149 -9.441 1.00 0.54 C ATOM 179 C GLU A 11 -7.384 3.128 -8.662 1.00 0.51 C ATOM 180 O GLU A 11 -6.856 4.184 -8.369 1.00 0.51 O ATOM 181 CB GLU A 11 -9.879 2.654 -8.598 1.00 0.62 C ATOM 182 CG GLU A 11 -10.485 3.724 -7.683 1.00 0.93 C ATOM 183 CD GLU A 11 -10.897 5.003 -8.424 1.00 1.06 C ATOM 184 OE1 GLU A 11 -11.170 4.902 -9.642 1.00 2.33 O ATOM 185 OE2 GLU A 11 -10.951 6.065 -7.762 1.00 1.54 O ATOM 0 H GLU A 11 -9.111 1.501 -10.642 1.00 0.61 H new ATOM 0 HA GLU A 11 -8.905 4.184 -9.709 1.00 0.54 H new ATOM 0 HB2 GLU A 11 -10.655 2.281 -9.267 1.00 0.62 H new ATOM 0 HB3 GLU A 11 -9.552 1.812 -7.988 1.00 0.62 H new ATOM 0 HG2 GLU A 11 -11.358 3.308 -7.180 1.00 0.93 H new ATOM 0 HG3 GLU A 11 -9.762 3.980 -6.908 1.00 0.93 H new ATOM 192 N ILE A 12 -6.771 1.977 -8.369 1.00 0.52 N ATOM 193 CA ILE A 12 -5.506 1.998 -7.637 1.00 0.52 C ATOM 194 C ILE A 12 -4.433 2.810 -8.379 1.00 0.48 C ATOM 195 O ILE A 12 -3.664 3.547 -7.763 1.00 0.48 O ATOM 196 CB ILE A 12 -5.057 0.562 -7.319 1.00 0.58 C ATOM 197 CG1 ILE A 12 -6.122 -0.095 -6.427 1.00 0.60 C ATOM 198 CG2 ILE A 12 -3.721 0.587 -6.568 1.00 0.61 C ATOM 199 CD1 ILE A 12 -6.877 -1.199 -7.154 1.00 0.87 C ATOM 0 H ILE A 12 -7.117 1.050 -8.618 1.00 0.52 H new ATOM 0 HA ILE A 12 -5.659 2.511 -6.687 1.00 0.52 H new ATOM 0 HB ILE A 12 -4.935 0.001 -8.246 1.00 0.58 H new ATOM 0 HG12 ILE A 12 -5.645 -0.508 -5.538 1.00 0.60 H new ATOM 0 HG13 ILE A 12 -6.828 0.663 -6.088 1.00 0.60 H new ATOM 0 HG21 ILE A 12 -3.409 -0.434 -6.346 1.00 0.61 H new ATOM 0 HG22 ILE A 12 -2.965 1.071 -7.186 1.00 0.61 H new ATOM 0 HG23 ILE A 12 -3.837 1.141 -5.637 1.00 0.61 H new ATOM 0 HD11 ILE A 12 -7.619 -1.634 -6.484 1.00 0.87 H new ATOM 0 HD12 ILE A 12 -7.377 -0.783 -8.029 1.00 0.87 H new ATOM 0 HD13 ILE A 12 -6.176 -1.972 -7.470 1.00 0.87 H new ATOM 211 N LYS A 13 -4.419 2.767 -9.712 1.00 0.49 N ATOM 212 CA LYS A 13 -3.463 3.529 -10.517 1.00 0.50 C ATOM 213 C LYS A 13 -3.859 5.008 -10.663 1.00 0.52 C ATOM 214 O LYS A 13 -3.168 5.768 -11.339 1.00 0.81 O ATOM 215 CB LYS A 13 -3.288 2.818 -11.868 1.00 0.63 C ATOM 216 CG LYS A 13 -2.512 1.503 -11.646 1.00 0.88 C ATOM 217 CD LYS A 13 -3.176 0.265 -12.262 1.00 0.88 C ATOM 218 CE LYS A 13 -2.652 -0.040 -13.664 1.00 1.39 C ATOM 219 NZ LYS A 13 -1.437 -0.881 -13.617 1.00 2.18 N ATOM 0 H LYS A 13 -5.068 2.205 -10.263 1.00 0.49 H new ATOM 0 HA LYS A 13 -2.501 3.555 -10.005 1.00 0.50 H new ATOM 0 HB2 LYS A 13 -4.261 2.611 -12.313 1.00 0.63 H new ATOM 0 HB3 LYS A 13 -2.749 3.460 -12.565 1.00 0.63 H new ATOM 0 HG2 LYS A 13 -1.512 1.610 -12.065 1.00 0.88 H new ATOM 0 HG3 LYS A 13 -2.393 1.342 -10.575 1.00 0.88 H new ATOM 0 HD2 LYS A 13 -3.002 -0.596 -11.617 1.00 0.88 H new ATOM 0 HD3 LYS A 13 -4.254 0.418 -12.305 1.00 0.88 H new ATOM 0 HE2 LYS A 13 -3.425 -0.548 -14.240 1.00 1.39 H new ATOM 0 HE3 LYS A 13 -2.430 0.893 -14.182 1.00 1.39 H new ATOM 0 HZ1 LYS A 13 -1.107 -1.069 -14.585 1.00 2.18 H new ATOM 0 HZ2 LYS A 13 -0.692 -0.385 -13.088 1.00 2.18 H new ATOM 0 HZ3 LYS A 13 -1.656 -1.781 -13.145 1.00 2.18 H new ATOM 233 N LYS A 14 -4.927 5.444 -9.995 1.00 0.46 N ATOM 234 CA LYS A 14 -5.377 6.828 -9.898 1.00 0.53 C ATOM 235 C LYS A 14 -4.878 7.497 -8.623 1.00 0.53 C ATOM 236 O LYS A 14 -5.017 8.711 -8.499 1.00 0.80 O ATOM 237 CB LYS A 14 -6.919 6.886 -9.923 1.00 0.65 C ATOM 238 CG LYS A 14 -7.427 7.674 -11.128 1.00 1.06 C ATOM 239 CD LYS A 14 -7.436 6.751 -12.346 1.00 2.36 C ATOM 240 CE LYS A 14 -7.712 7.565 -13.613 1.00 3.24 C ATOM 241 NZ LYS A 14 -8.635 6.863 -14.529 1.00 4.23 N ATOM 0 H LYS A 14 -5.532 4.805 -9.480 1.00 0.46 H new ATOM 0 HA LYS A 14 -4.965 7.364 -10.753 1.00 0.53 H new ATOM 0 HB2 LYS A 14 -7.322 5.874 -9.952 1.00 0.65 H new ATOM 0 HB3 LYS A 14 -7.282 7.348 -9.005 1.00 0.65 H new ATOM 0 HG2 LYS A 14 -8.430 8.055 -10.935 1.00 1.06 H new ATOM 0 HG3 LYS A 14 -6.788 8.537 -11.312 1.00 1.06 H new ATOM 0 HD2 LYS A 14 -6.477 6.240 -12.433 1.00 2.36 H new ATOM 0 HD3 LYS A 14 -8.198 5.981 -12.224 1.00 2.36 H new ATOM 0 HE2 LYS A 14 -8.137 8.530 -13.339 1.00 3.24 H new ATOM 0 HE3 LYS A 14 -6.772 7.765 -14.128 1.00 3.24 H new ATOM 0 HZ1 LYS A 14 -8.796 7.447 -15.374 1.00 4.23 H new ATOM 0 HZ2 LYS A 14 -8.218 5.953 -14.811 1.00 4.23 H new ATOM 0 HZ3 LYS A 14 -9.541 6.694 -14.047 1.00 4.23 H new ATOM 255 N HIS A 15 -4.293 6.752 -7.680 1.00 0.47 N ATOM 256 CA HIS A 15 -3.817 7.342 -6.441 1.00 0.59 C ATOM 257 C HIS A 15 -2.415 6.819 -6.168 1.00 1.14 C ATOM 258 O HIS A 15 -2.215 5.673 -5.769 1.00 2.77 O ATOM 259 CB HIS A 15 -4.777 7.105 -5.271 1.00 0.91 C ATOM 260 CG HIS A 15 -6.190 6.725 -5.608 1.00 0.91 C ATOM 261 ND1 HIS A 15 -7.302 7.540 -5.571 1.00 1.50 N ATOM 262 CD2 HIS A 15 -6.597 5.482 -5.976 1.00 0.89 C ATOM 263 CE1 HIS A 15 -8.361 6.787 -5.922 1.00 1.70 C ATOM 264 NE2 HIS A 15 -7.977 5.529 -6.157 1.00 1.37 N ATOM 0 H HIS A 15 -4.142 5.746 -7.757 1.00 0.47 H new ATOM 0 HA HIS A 15 -3.778 8.426 -6.549 1.00 0.59 H new ATOM 0 HB2 HIS A 15 -4.357 6.319 -4.643 1.00 0.91 H new ATOM 0 HB3 HIS A 15 -4.806 8.013 -4.669 1.00 0.91 H new ATOM 0 HD1 HIS A 15 -7.319 8.529 -5.324 1.00 1.50 H new ATOM 0 HD2 HIS A 15 -5.965 4.615 -6.105 1.00 0.89 H new ATOM 0 HE1 HIS A 15 -9.376 7.148 -6.002 1.00 1.70 H new ATOM 272 N ASN A 16 -1.424 7.645 -6.485 1.00 0.65 N ATOM 273 CA ASN A 16 -0.020 7.287 -6.361 1.00 0.81 C ATOM 274 C ASN A 16 0.872 8.518 -6.228 1.00 1.15 C ATOM 275 O ASN A 16 2.027 8.510 -6.640 1.00 1.83 O ATOM 276 CB ASN A 16 0.420 6.398 -7.535 1.00 0.86 C ATOM 277 CG ASN A 16 0.075 6.982 -8.898 1.00 1.12 C ATOM 278 OD1 ASN A 16 0.867 7.674 -9.525 1.00 2.15 O ATOM 279 ND2 ASN A 16 -1.132 6.695 -9.373 1.00 1.68 N ATOM 0 H ASN A 16 -1.576 8.590 -6.838 1.00 0.65 H new ATOM 0 HA ASN A 16 0.094 6.714 -5.441 1.00 0.81 H new ATOM 0 HB2 ASN A 16 1.497 6.240 -7.478 1.00 0.86 H new ATOM 0 HB3 ASN A 16 -0.051 5.420 -7.437 1.00 0.86 H new ATOM 0 HD21 ASN A 16 -1.420 7.054 -10.283 1.00 1.68 H new ATOM 0 HD22 ASN A 16 -1.770 6.116 -8.828 1.00 1.68 H new ATOM 286 N HIS A 17 0.340 9.592 -5.648 1.00 0.89 N ATOM 287 CA HIS A 17 1.052 10.860 -5.553 1.00 1.32 C ATOM 288 C HIS A 17 1.256 11.200 -4.081 1.00 1.41 C ATOM 289 O HIS A 17 0.733 10.495 -3.219 1.00 2.32 O ATOM 290 CB HIS A 17 0.255 11.940 -6.294 1.00 1.49 C ATOM 291 CG HIS A 17 -0.184 11.504 -7.671 1.00 1.98 C ATOM 292 ND1 HIS A 17 0.573 11.553 -8.821 1.00 3.37 N ATOM 293 CD2 HIS A 17 -1.376 10.901 -7.982 1.00 1.78 C ATOM 294 CE1 HIS A 17 -0.153 10.986 -9.802 1.00 4.03 C ATOM 295 NE2 HIS A 17 -1.346 10.581 -9.340 1.00 3.04 N ATOM 0 H HIS A 17 -0.592 9.606 -5.233 1.00 0.89 H new ATOM 0 HA HIS A 17 2.034 10.796 -6.021 1.00 1.32 H new ATOM 0 HB2 HIS A 17 -0.623 12.205 -5.705 1.00 1.49 H new ATOM 0 HB3 HIS A 17 0.864 12.840 -6.380 1.00 1.49 H new ATOM 0 HD2 HIS A 17 -2.191 10.709 -7.299 1.00 1.78 H new ATOM 0 HE1 HIS A 17 0.180 10.872 -10.823 1.00 4.03 H new ATOM 0 HE2 HIS A 17 -2.086 10.128 -9.876 1.00 3.04 H new ATOM 303 N SER A 18 1.978 12.287 -3.794 1.00 1.49 N ATOM 304 CA SER A 18 2.244 12.805 -2.455 1.00 1.45 C ATOM 305 C SER A 18 0.987 13.425 -1.827 1.00 1.24 C ATOM 306 O SER A 18 0.925 14.632 -1.581 1.00 2.03 O ATOM 307 CB SER A 18 3.378 13.827 -2.570 1.00 1.95 C ATOM 308 OG SER A 18 4.519 13.166 -3.077 1.00 3.00 O ATOM 0 H SER A 18 2.411 12.853 -4.524 1.00 1.49 H new ATOM 0 HA SER A 18 2.539 11.991 -1.793 1.00 1.45 H new ATOM 0 HB2 SER A 18 3.088 14.644 -3.230 1.00 1.95 H new ATOM 0 HB3 SER A 18 3.594 14.266 -1.596 1.00 1.95 H new ATOM 0 HG SER A 18 5.257 13.805 -3.160 1.00 3.00 H new ATOM 314 N LYS A 19 -0.028 12.587 -1.598 1.00 1.29 N ATOM 315 CA LYS A 19 -1.369 12.910 -1.110 1.00 1.09 C ATOM 316 C LYS A 19 -2.296 11.692 -1.177 1.00 1.01 C ATOM 317 O LYS A 19 -3.297 11.663 -0.468 1.00 1.43 O ATOM 318 CB LYS A 19 -2.009 14.043 -1.928 1.00 1.44 C ATOM 319 CG LYS A 19 -3.336 14.491 -1.300 1.00 1.93 C ATOM 320 CD LYS A 19 -3.471 16.015 -1.238 1.00 2.49 C ATOM 321 CE LYS A 19 -2.733 16.580 -0.014 1.00 3.69 C ATOM 322 NZ LYS A 19 -1.389 17.116 -0.330 1.00 4.81 N ATOM 0 H LYS A 19 0.077 11.586 -1.763 1.00 1.29 H new ATOM 0 HA LYS A 19 -1.249 13.227 -0.074 1.00 1.09 H new ATOM 0 HB2 LYS A 19 -1.324 14.889 -1.982 1.00 1.44 H new ATOM 0 HB3 LYS A 19 -2.181 13.706 -2.950 1.00 1.44 H new ATOM 0 HG2 LYS A 19 -4.164 14.079 -1.877 1.00 1.93 H new ATOM 0 HG3 LYS A 19 -3.414 14.081 -0.293 1.00 1.93 H new ATOM 0 HD2 LYS A 19 -3.066 16.458 -2.148 1.00 2.49 H new ATOM 0 HD3 LYS A 19 -4.525 16.289 -1.191 1.00 2.49 H new ATOM 0 HE2 LYS A 19 -3.336 17.372 0.430 1.00 3.69 H new ATOM 0 HE3 LYS A 19 -2.635 15.795 0.736 1.00 3.69 H new ATOM 0 HZ1 LYS A 19 -1.061 17.714 0.455 1.00 4.81 H new ATOM 0 HZ2 LYS A 19 -0.724 16.328 -0.466 1.00 4.81 H new ATOM 0 HZ3 LYS A 19 -1.437 17.683 -1.201 1.00 4.81 H new ATOM 336 N SER A 20 -2.009 10.697 -2.018 1.00 0.84 N ATOM 337 CA SER A 20 -2.782 9.471 -2.030 1.00 0.77 C ATOM 338 C SER A 20 -1.889 8.308 -2.452 1.00 0.76 C ATOM 339 O SER A 20 -2.106 7.652 -3.464 1.00 1.35 O ATOM 340 CB SER A 20 -3.989 9.670 -2.932 1.00 0.94 C ATOM 341 OG SER A 20 -3.599 10.100 -4.228 1.00 2.94 O ATOM 0 H SER A 20 -1.247 10.723 -2.695 1.00 0.84 H new ATOM 0 HA SER A 20 -3.156 9.224 -1.037 1.00 0.77 H new ATOM 0 HB2 SER A 20 -4.546 8.736 -3.009 1.00 0.94 H new ATOM 0 HB3 SER A 20 -4.660 10.406 -2.489 1.00 0.94 H new ATOM 0 HG SER A 20 -2.979 9.448 -4.616 1.00 2.94 H new ATOM 347 N THR A 21 -0.834 8.073 -1.683 1.00 0.55 N ATOM 348 CA THR A 21 0.031 6.921 -1.792 1.00 0.44 C ATOM 349 C THR A 21 -0.753 5.666 -1.427 1.00 0.29 C ATOM 350 O THR A 21 -0.687 5.191 -0.298 1.00 0.34 O ATOM 351 CB THR A 21 1.215 7.167 -0.856 1.00 0.49 C ATOM 352 OG1 THR A 21 1.849 8.364 -1.250 1.00 0.72 O ATOM 353 CG2 THR A 21 2.223 6.027 -0.840 1.00 0.58 C ATOM 0 H THR A 21 -0.552 8.710 -0.938 1.00 0.55 H new ATOM 0 HA THR A 21 0.402 6.773 -2.806 1.00 0.44 H new ATOM 0 HB THR A 21 0.826 7.238 0.160 1.00 0.49 H new ATOM 0 HG1 THR A 21 2.813 8.210 -1.338 1.00 0.72 H new ATOM 0 HG21 THR A 21 3.036 6.269 -0.155 1.00 0.58 H new ATOM 0 HG22 THR A 21 1.732 5.111 -0.511 1.00 0.58 H new ATOM 0 HG23 THR A 21 2.625 5.882 -1.843 1.00 0.58 H new ATOM 361 N TRP A 22 -1.520 5.126 -2.369 1.00 0.28 N ATOM 362 CA TRP A 22 -2.046 3.782 -2.217 1.00 0.29 C ATOM 363 C TRP A 22 -1.003 2.788 -2.663 1.00 0.31 C ATOM 364 O TRP A 22 0.046 3.180 -3.158 1.00 0.36 O ATOM 365 CB TRP A 22 -3.312 3.627 -3.045 1.00 0.33 C ATOM 366 CG TRP A 22 -4.519 4.213 -2.406 1.00 0.31 C ATOM 367 CD1 TRP A 22 -4.548 4.962 -1.283 1.00 0.36 C ATOM 368 CD2 TRP A 22 -5.901 4.041 -2.801 1.00 0.34 C ATOM 369 NE1 TRP A 22 -5.835 5.362 -1.020 1.00 0.38 N ATOM 370 CE2 TRP A 22 -6.716 4.846 -1.953 1.00 0.39 C ATOM 371 CE3 TRP A 22 -6.534 3.264 -3.789 1.00 0.38 C ATOM 372 CZ2 TRP A 22 -8.103 4.935 -2.139 1.00 0.49 C ATOM 373 CZ3 TRP A 22 -7.923 3.334 -3.973 1.00 0.47 C ATOM 374 CH2 TRP A 22 -8.695 4.190 -3.172 1.00 0.52 C ATOM 0 H TRP A 22 -1.786 5.595 -3.235 1.00 0.28 H new ATOM 0 HA TRP A 22 -2.291 3.599 -1.171 1.00 0.29 H new ATOM 0 HB2 TRP A 22 -3.161 4.099 -4.016 1.00 0.33 H new ATOM 0 HB3 TRP A 22 -3.488 2.567 -3.229 1.00 0.33 H new ATOM 0 HD1 TRP A 22 -3.686 5.210 -0.681 1.00 0.36 H new ATOM 0 HE1 TRP A 22 -6.106 5.961 -0.240 1.00 0.38 H new ATOM 0 HE3 TRP A 22 -5.945 2.607 -4.412 1.00 0.38 H new ATOM 0 HZ2 TRP A 22 -8.705 5.564 -1.500 1.00 0.49 H new ATOM 0 HZ3 TRP A 22 -8.398 2.729 -4.731 1.00 0.47 H new ATOM 0 HH2 TRP A 22 -9.756 4.277 -3.352 1.00 0.52 H new ATOM 385 N LEU A 23 -1.293 1.504 -2.482 1.00 0.36 N ATOM 386 CA LEU A 23 -0.506 0.389 -2.975 1.00 0.43 C ATOM 387 C LEU A 23 -1.270 -0.898 -2.680 1.00 0.51 C ATOM 388 O LEU A 23 -2.251 -0.872 -1.932 1.00 0.56 O ATOM 389 CB LEU A 23 0.916 0.442 -2.387 1.00 0.42 C ATOM 390 CG LEU A 23 0.989 0.720 -0.878 1.00 0.39 C ATOM 391 CD1 LEU A 23 0.804 -0.553 -0.081 1.00 0.49 C ATOM 392 CD2 LEU A 23 2.381 1.268 -0.558 1.00 0.42 C ATOM 0 H LEU A 23 -2.119 1.203 -1.965 1.00 0.36 H new ATOM 0 HA LEU A 23 -0.365 0.437 -4.055 1.00 0.43 H new ATOM 0 HB2 LEU A 23 1.412 -0.507 -2.590 1.00 0.42 H new ATOM 0 HB3 LEU A 23 1.480 1.214 -2.910 1.00 0.42 H new ATOM 0 HG LEU A 23 0.201 1.426 -0.616 1.00 0.39 H new ATOM 0 HD11 LEU A 23 0.860 -0.327 0.984 1.00 0.49 H new ATOM 0 HD12 LEU A 23 -0.170 -0.987 -0.309 1.00 0.49 H new ATOM 0 HD13 LEU A 23 1.588 -1.263 -0.343 1.00 0.49 H new ATOM 0 HD21 LEU A 23 2.455 1.473 0.510 1.00 0.42 H new ATOM 0 HD22 LEU A 23 3.135 0.533 -0.840 1.00 0.42 H new ATOM 0 HD23 LEU A 23 2.546 2.189 -1.116 1.00 0.42 H new ATOM 404 N ILE A 24 -0.827 -2.023 -3.242 1.00 0.58 N ATOM 405 CA ILE A 24 -1.448 -3.315 -3.025 1.00 0.67 C ATOM 406 C ILE A 24 -0.431 -4.151 -2.252 1.00 0.70 C ATOM 407 O ILE A 24 0.609 -4.531 -2.799 1.00 0.72 O ATOM 408 CB ILE A 24 -1.828 -3.982 -4.363 1.00 0.84 C ATOM 409 CG1 ILE A 24 -2.592 -3.012 -5.286 1.00 0.67 C ATOM 410 CG2 ILE A 24 -2.691 -5.227 -4.124 1.00 1.21 C ATOM 411 CD1 ILE A 24 -1.818 -2.684 -6.566 1.00 1.69 C ATOM 0 H ILE A 24 -0.020 -2.056 -3.865 1.00 0.58 H new ATOM 0 HA ILE A 24 -2.378 -3.218 -2.465 1.00 0.67 H new ATOM 0 HB ILE A 24 -0.896 -4.269 -4.850 1.00 0.84 H new ATOM 0 HG12 ILE A 24 -3.555 -3.450 -5.550 1.00 0.67 H new ATOM 0 HG13 ILE A 24 -2.800 -2.089 -4.745 1.00 0.67 H new ATOM 0 HG21 ILE A 24 -2.947 -5.681 -5.081 1.00 1.21 H new ATOM 0 HG22 ILE A 24 -2.136 -5.944 -3.519 1.00 1.21 H new ATOM 0 HG23 ILE A 24 -3.604 -4.942 -3.602 1.00 1.21 H new ATOM 0 HD11 ILE A 24 -2.402 -1.997 -7.179 1.00 1.69 H new ATOM 0 HD12 ILE A 24 -0.867 -2.219 -6.307 1.00 1.69 H new ATOM 0 HD13 ILE A 24 -1.633 -3.601 -7.125 1.00 1.69 H new ATOM 423 N LEU A 25 -0.723 -4.418 -0.978 1.00 0.78 N ATOM 424 CA LEU A 25 0.042 -5.315 -0.131 1.00 0.86 C ATOM 425 C LEU A 25 -0.829 -6.523 0.152 1.00 1.00 C ATOM 426 O LEU A 25 -1.653 -6.489 1.053 1.00 1.43 O ATOM 427 CB LEU A 25 0.477 -4.607 1.158 1.00 0.86 C ATOM 428 CG LEU A 25 1.716 -3.768 0.875 1.00 0.75 C ATOM 429 CD1 LEU A 25 1.948 -2.769 1.999 1.00 0.80 C ATOM 430 CD2 LEU A 25 2.951 -4.648 0.758 1.00 0.85 C ATOM 0 H LEU A 25 -1.522 -4.001 -0.500 1.00 0.78 H new ATOM 0 HA LEU A 25 0.959 -5.632 -0.628 1.00 0.86 H new ATOM 0 HB2 LEU A 25 -0.329 -3.974 1.529 1.00 0.86 H new ATOM 0 HB3 LEU A 25 0.690 -5.340 1.936 1.00 0.86 H new ATOM 0 HG LEU A 25 1.549 -3.243 -0.066 1.00 0.75 H new ATOM 0 HD11 LEU A 25 2.837 -2.177 1.782 1.00 0.80 H new ATOM 0 HD12 LEU A 25 1.084 -2.109 2.083 1.00 0.80 H new ATOM 0 HD13 LEU A 25 2.089 -3.304 2.938 1.00 0.80 H new ATOM 0 HD21 LEU A 25 3.823 -4.026 0.556 1.00 0.85 H new ATOM 0 HD22 LEU A 25 3.101 -5.191 1.691 1.00 0.85 H new ATOM 0 HD23 LEU A 25 2.815 -5.359 -0.057 1.00 0.85 H new ATOM 442 N HIS A 26 -0.666 -7.590 -0.623 1.00 0.85 N ATOM 443 CA HIS A 26 -1.390 -8.841 -0.424 1.00 0.94 C ATOM 444 C HIS A 26 -2.876 -8.700 -0.781 1.00 1.01 C ATOM 445 O HIS A 26 -3.716 -8.674 0.109 1.00 1.50 O ATOM 446 CB HIS A 26 -1.218 -9.372 1.017 1.00 0.97 C ATOM 447 CG HIS A 26 0.162 -9.202 1.602 1.00 1.13 C ATOM 448 ND1 HIS A 26 1.296 -9.900 1.255 1.00 1.67 N ATOM 449 CD2 HIS A 26 0.506 -8.300 2.574 1.00 1.56 C ATOM 450 CE1 HIS A 26 2.306 -9.420 2.005 1.00 2.21 C ATOM 451 NE2 HIS A 26 1.872 -8.446 2.820 1.00 2.05 N ATOM 0 H HIS A 26 -0.022 -7.611 -1.414 1.00 0.85 H new ATOM 0 HA HIS A 26 -0.954 -9.573 -1.105 1.00 0.94 H new ATOM 0 HB2 HIS A 26 -1.934 -8.864 1.663 1.00 0.97 H new ATOM 0 HB3 HIS A 26 -1.473 -10.432 1.030 1.00 0.97 H new ATOM 0 HD2 HIS A 26 -0.159 -7.603 3.061 1.00 1.56 H new ATOM 0 HE1 HIS A 26 3.326 -9.771 1.957 1.00 2.21 H new ATOM 0 HE2 HIS A 26 2.431 -7.916 3.488 1.00 2.05 H new ATOM 459 N HIS A 27 -3.216 -8.737 -2.082 1.00 0.88 N ATOM 460 CA HIS A 27 -4.584 -8.610 -2.617 1.00 0.91 C ATOM 461 C HIS A 27 -5.516 -7.745 -1.758 1.00 0.87 C ATOM 462 O HIS A 27 -6.672 -8.080 -1.525 1.00 0.95 O ATOM 463 CB HIS A 27 -5.175 -10.018 -2.852 1.00 1.01 C ATOM 464 CG HIS A 27 -5.014 -10.987 -1.702 1.00 1.85 C ATOM 465 ND1 HIS A 27 -3.832 -11.580 -1.310 1.00 2.16 N ATOM 466 CD2 HIS A 27 -5.996 -11.424 -0.851 1.00 3.52 C ATOM 467 CE1 HIS A 27 -4.091 -12.328 -0.225 1.00 3.06 C ATOM 468 NE2 HIS A 27 -5.397 -12.284 0.078 1.00 3.92 N ATOM 0 H HIS A 27 -2.520 -8.861 -2.817 1.00 0.88 H new ATOM 0 HA HIS A 27 -4.508 -8.077 -3.565 1.00 0.91 H new ATOM 0 HB2 HIS A 27 -6.237 -9.916 -3.073 1.00 1.01 H new ATOM 0 HB3 HIS A 27 -4.705 -10.448 -3.736 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -7.041 -11.154 -0.890 1.00 3.52 H new ATOM 0 HE1 HIS A 27 -3.350 -12.887 0.327 1.00 3.06 H new ATOM 0 HE2 HIS A 27 -5.863 -12.780 0.837 1.00 3.92 H new ATOM 476 N LYS A 28 -5.005 -6.589 -1.339 1.00 0.81 N ATOM 477 CA LYS A 28 -5.675 -5.629 -0.485 1.00 0.73 C ATOM 478 C LYS A 28 -5.182 -4.253 -0.885 1.00 0.64 C ATOM 479 O LYS A 28 -4.143 -4.153 -1.528 1.00 0.68 O ATOM 480 CB LYS A 28 -5.295 -5.919 0.966 1.00 0.73 C ATOM 481 CG LYS A 28 -6.283 -6.862 1.645 1.00 0.97 C ATOM 482 CD LYS A 28 -5.623 -7.997 2.422 1.00 1.06 C ATOM 483 CE LYS A 28 -6.534 -8.337 3.600 1.00 1.42 C ATOM 484 NZ LYS A 28 -6.449 -9.764 3.949 1.00 2.00 N ATOM 0 H LYS A 28 -4.067 -6.288 -1.602 1.00 0.81 H new ATOM 0 HA LYS A 28 -6.759 -5.687 -0.586 1.00 0.73 H new ATOM 0 HB2 LYS A 28 -4.297 -6.357 0.998 1.00 0.73 H new ATOM 0 HB3 LYS A 28 -5.249 -4.982 1.522 1.00 0.73 H new ATOM 0 HG2 LYS A 28 -6.910 -6.286 2.326 1.00 0.97 H new ATOM 0 HG3 LYS A 28 -6.942 -7.288 0.888 1.00 0.97 H new ATOM 0 HD2 LYS A 28 -5.482 -8.868 1.782 1.00 1.06 H new ATOM 0 HD3 LYS A 28 -4.636 -7.697 2.775 1.00 1.06 H new ATOM 0 HE2 LYS A 28 -6.256 -7.732 4.463 1.00 1.42 H new ATOM 0 HE3 LYS A 28 -7.564 -8.082 3.351 1.00 1.42 H new ATOM 0 HZ1 LYS A 28 -7.079 -9.963 4.752 1.00 2.00 H new ATOM 0 HZ2 LYS A 28 -6.738 -10.339 3.132 1.00 2.00 H new ATOM 0 HZ3 LYS A 28 -5.470 -10.000 4.210 1.00 2.00 H new ATOM 498 N VAL A 29 -5.879 -3.198 -0.484 1.00 0.57 N ATOM 499 CA VAL A 29 -5.585 -1.837 -0.867 1.00 0.53 C ATOM 500 C VAL A 29 -5.263 -1.113 0.425 1.00 0.50 C ATOM 501 O VAL A 29 -6.030 -1.169 1.385 1.00 0.48 O ATOM 502 CB VAL A 29 -6.812 -1.288 -1.601 1.00 0.51 C ATOM 503 CG1 VAL A 29 -7.025 0.212 -1.438 1.00 0.91 C ATOM 504 CG2 VAL A 29 -6.725 -1.624 -3.078 1.00 0.62 C ATOM 0 H VAL A 29 -6.686 -3.275 0.134 1.00 0.57 H new ATOM 0 HA VAL A 29 -4.741 -1.724 -1.547 1.00 0.53 H new ATOM 0 HB VAL A 29 -7.672 -1.772 -1.138 1.00 0.51 H new ATOM 0 HG11 VAL A 29 -7.915 0.515 -1.990 1.00 0.91 H new ATOM 0 HG12 VAL A 29 -7.155 0.448 -0.382 1.00 0.91 H new ATOM 0 HG13 VAL A 29 -6.158 0.747 -1.825 1.00 0.91 H new ATOM 0 HG21 VAL A 29 -7.601 -1.230 -3.593 1.00 0.62 H new ATOM 0 HG22 VAL A 29 -5.825 -1.178 -3.500 1.00 0.62 H new ATOM 0 HG23 VAL A 29 -6.686 -2.706 -3.203 1.00 0.62 H new ATOM 514 N TYR A 30 -4.099 -0.480 0.457 1.00 0.55 N ATOM 515 CA TYR A 30 -3.561 0.179 1.612 1.00 0.47 C ATOM 516 C TYR A 30 -3.427 1.657 1.288 1.00 0.51 C ATOM 517 O TYR A 30 -3.366 2.023 0.114 1.00 0.68 O ATOM 518 CB TYR A 30 -2.193 -0.436 1.870 1.00 0.49 C ATOM 519 CG TYR A 30 -2.216 -1.793 2.539 1.00 0.46 C ATOM 520 CD1 TYR A 30 -2.717 -2.922 1.868 1.00 1.93 C ATOM 521 CD2 TYR A 30 -1.725 -1.927 3.845 1.00 1.75 C ATOM 522 CE1 TYR A 30 -2.730 -4.168 2.515 1.00 1.97 C ATOM 523 CE2 TYR A 30 -1.779 -3.165 4.496 1.00 1.74 C ATOM 524 CZ TYR A 30 -2.265 -4.305 3.834 1.00 0.59 C ATOM 525 OH TYR A 30 -2.302 -5.518 4.458 1.00 0.72 O ATOM 0 H TYR A 30 -3.489 -0.416 -0.358 1.00 0.55 H new ATOM 0 HA TYR A 30 -4.195 0.066 2.491 1.00 0.47 H new ATOM 0 HB2 TYR A 30 -1.667 -0.525 0.920 1.00 0.49 H new ATOM 0 HB3 TYR A 30 -1.615 0.248 2.491 1.00 0.49 H new ATOM 0 HD1 TYR A 30 -3.090 -2.831 0.859 1.00 1.93 H new ATOM 0 HD2 TYR A 30 -1.303 -1.071 4.351 1.00 1.75 H new ATOM 0 HE1 TYR A 30 -3.103 -5.035 1.991 1.00 1.97 H new ATOM 0 HE2 TYR A 30 -1.443 -3.245 5.519 1.00 1.74 H new ATOM 0 HH TYR A 30 -1.941 -5.431 5.365 1.00 0.72 H new ATOM 535 N ASP A 31 -3.300 2.491 2.318 1.00 0.41 N ATOM 536 CA ASP A 31 -3.006 3.904 2.174 1.00 0.36 C ATOM 537 C ASP A 31 -1.853 4.218 3.101 1.00 0.34 C ATOM 538 O ASP A 31 -1.982 4.124 4.320 1.00 0.56 O ATOM 539 CB ASP A 31 -4.217 4.772 2.515 1.00 0.54 C ATOM 540 CG ASP A 31 -3.928 6.236 2.190 1.00 0.58 C ATOM 541 OD1 ASP A 31 -3.053 6.833 2.861 1.00 1.89 O ATOM 542 OD2 ASP A 31 -4.556 6.729 1.224 1.00 1.35 O ATOM 0 H ASP A 31 -3.401 2.194 3.288 1.00 0.41 H new ATOM 0 HA ASP A 31 -2.748 4.124 1.138 1.00 0.36 H new ATOM 0 HB2 ASP A 31 -5.087 4.432 1.952 1.00 0.54 H new ATOM 0 HB3 ASP A 31 -4.461 4.668 3.572 1.00 0.54 H new ATOM 547 N LEU A 32 -0.700 4.520 2.513 1.00 0.30 N ATOM 548 CA LEU A 32 0.455 4.961 3.258 1.00 0.45 C ATOM 549 C LEU A 32 0.658 6.459 3.071 1.00 0.39 C ATOM 550 O LEU A 32 1.683 6.988 3.480 1.00 0.41 O ATOM 551 CB LEU A 32 1.711 4.195 2.849 1.00 0.67 C ATOM 552 CG LEU A 32 1.560 2.686 2.637 1.00 0.40 C ATOM 553 CD1 LEU A 32 2.944 2.068 2.817 1.00 0.44 C ATOM 554 CD2 LEU A 32 0.608 2.015 3.617 1.00 0.48 C ATOM 0 H LEU A 32 -0.549 4.463 1.506 1.00 0.30 H new ATOM 0 HA LEU A 32 0.274 4.756 4.313 1.00 0.45 H new ATOM 0 HB2 LEU A 32 2.090 4.632 1.925 1.00 0.67 H new ATOM 0 HB3 LEU A 32 2.471 4.356 3.613 1.00 0.67 H new ATOM 0 HG LEU A 32 1.140 2.532 1.643 1.00 0.40 H new ATOM 0 HD11 LEU A 32 2.882 0.989 2.674 1.00 0.44 H new ATOM 0 HD12 LEU A 32 3.630 2.492 2.084 1.00 0.44 H new ATOM 0 HD13 LEU A 32 3.309 2.280 3.822 1.00 0.44 H new ATOM 0 HD21 LEU A 32 0.556 0.948 3.401 1.00 0.48 H new ATOM 0 HD22 LEU A 32 0.970 2.162 4.635 1.00 0.48 H new ATOM 0 HD23 LEU A 32 -0.385 2.454 3.518 1.00 0.48 H new ATOM 566 N THR A 33 -0.299 7.169 2.476 1.00 0.42 N ATOM 567 CA THR A 33 -0.240 8.619 2.362 1.00 0.33 C ATOM 568 C THR A 33 -0.092 9.248 3.727 1.00 0.31 C ATOM 569 O THR A 33 0.756 10.112 3.923 1.00 0.36 O ATOM 570 CB THR A 33 -1.452 9.162 1.598 1.00 0.51 C ATOM 571 OG1 THR A 33 -0.926 9.941 0.550 1.00 1.17 O ATOM 572 CG2 THR A 33 -2.363 10.085 2.389 1.00 0.70 C ATOM 0 H THR A 33 -1.133 6.754 2.062 1.00 0.42 H new ATOM 0 HA THR A 33 0.642 8.890 1.781 1.00 0.33 H new ATOM 0 HB THR A 33 -2.054 8.302 1.305 1.00 0.51 H new ATOM 0 HG1 THR A 33 -0.668 10.821 0.895 1.00 1.17 H new ATOM 0 HG21 THR A 33 -3.188 10.412 1.756 1.00 0.70 H new ATOM 0 HG22 THR A 33 -2.758 9.552 3.254 1.00 0.70 H new ATOM 0 HG23 THR A 33 -1.797 10.954 2.725 1.00 0.70 H new ATOM 580 N LYS A 34 -0.900 8.809 4.687 1.00 0.48 N ATOM 581 CA LYS A 34 -0.848 9.418 6.004 1.00 0.58 C ATOM 582 C LYS A 34 0.321 8.850 6.803 1.00 0.50 C ATOM 583 O LYS A 34 0.541 9.280 7.930 1.00 0.65 O ATOM 584 CB LYS A 34 -2.221 9.272 6.680 1.00 0.81 C ATOM 585 CG LYS A 34 -2.608 10.548 7.437 1.00 1.30 C ATOM 586 CD LYS A 34 -2.143 10.564 8.905 1.00 1.13 C ATOM 587 CE LYS A 34 -1.247 11.764 9.227 1.00 2.14 C ATOM 588 NZ LYS A 34 -1.969 13.050 9.086 1.00 3.31 N ATOM 0 H LYS A 34 -1.579 8.055 4.581 1.00 0.48 H new ATOM 0 HA LYS A 34 -0.652 10.488 5.936 1.00 0.58 H new ATOM 0 HB2 LYS A 34 -2.977 9.050 5.927 1.00 0.81 H new ATOM 0 HB3 LYS A 34 -2.201 8.429 7.371 1.00 0.81 H new ATOM 0 HG2 LYS A 34 -2.182 11.409 6.921 1.00 1.30 H new ATOM 0 HG3 LYS A 34 -3.692 10.663 7.407 1.00 1.30 H new ATOM 0 HD2 LYS A 34 -3.015 10.581 9.558 1.00 1.13 H new ATOM 0 HD3 LYS A 34 -1.601 9.643 9.121 1.00 1.13 H new ATOM 0 HE2 LYS A 34 -0.868 11.671 10.245 1.00 2.14 H new ATOM 0 HE3 LYS A 34 -0.382 11.759 8.563 1.00 2.14 H new ATOM 0 HZ1 LYS A 34 -1.393 13.817 9.488 1.00 3.31 H new ATOM 0 HZ2 LYS A 34 -2.146 13.240 8.079 1.00 3.31 H new ATOM 0 HZ3 LYS A 34 -2.876 12.996 9.592 1.00 3.31 H new ATOM 602 N PHE A 35 1.072 7.920 6.206 1.00 0.33 N ATOM 603 CA PHE A 35 2.182 7.205 6.796 1.00 0.30 C ATOM 604 C PHE A 35 3.510 7.574 6.139 1.00 0.24 C ATOM 605 O PHE A 35 4.566 7.141 6.596 1.00 0.27 O ATOM 606 CB PHE A 35 1.937 5.714 6.596 1.00 0.36 C ATOM 607 CG PHE A 35 2.914 4.810 7.320 1.00 0.31 C ATOM 608 CD1 PHE A 35 3.093 4.924 8.710 1.00 1.97 C ATOM 609 CD2 PHE A 35 3.633 3.834 6.607 1.00 2.17 C ATOM 610 CE1 PHE A 35 4.048 4.128 9.366 1.00 2.04 C ATOM 611 CE2 PHE A 35 4.534 2.987 7.271 1.00 2.12 C ATOM 612 CZ PHE A 35 4.773 3.166 8.644 1.00 0.32 C ATOM 0 H PHE A 35 0.902 7.637 5.241 1.00 0.33 H new ATOM 0 HA PHE A 35 2.246 7.469 7.852 1.00 0.30 H new ATOM 0 HB2 PHE A 35 0.927 5.477 6.931 1.00 0.36 H new ATOM 0 HB3 PHE A 35 1.979 5.492 5.530 1.00 0.36 H new ATOM 0 HD1 PHE A 35 2.496 5.624 9.275 1.00 1.97 H new ATOM 0 HD2 PHE A 35 3.491 3.736 5.541 1.00 2.17 H new ATOM 0 HE1 PHE A 35 4.224 4.256 10.424 1.00 2.04 H new ATOM 0 HE2 PHE A 35 5.041 2.202 6.730 1.00 2.12 H new ATOM 0 HZ PHE A 35 5.516 2.563 9.145 1.00 0.32 H new ATOM 622 N LEU A 36 3.476 8.356 5.060 1.00 0.25 N ATOM 623 CA LEU A 36 4.682 8.829 4.393 1.00 0.37 C ATOM 624 C LEU A 36 5.628 9.465 5.410 1.00 0.46 C ATOM 625 O LEU A 36 6.788 9.076 5.508 1.00 0.55 O ATOM 626 CB LEU A 36 4.294 9.829 3.287 1.00 0.43 C ATOM 627 CG LEU A 36 3.864 9.208 1.955 1.00 0.53 C ATOM 628 CD1 LEU A 36 3.792 10.302 0.893 1.00 1.10 C ATOM 629 CD2 LEU A 36 4.843 8.145 1.485 1.00 0.70 C ATOM 0 H LEU A 36 2.611 8.677 4.626 1.00 0.25 H new ATOM 0 HA LEU A 36 5.204 7.990 3.933 1.00 0.37 H new ATOM 0 HB2 LEU A 36 3.480 10.453 3.656 1.00 0.43 H new ATOM 0 HB3 LEU A 36 5.143 10.487 3.103 1.00 0.43 H new ATOM 0 HG LEU A 36 2.891 8.740 2.105 1.00 0.53 H new ATOM 0 HD11 LEU A 36 3.486 9.866 -0.058 1.00 1.10 H new ATOM 0 HD12 LEU A 36 3.066 11.056 1.196 1.00 1.10 H new ATOM 0 HD13 LEU A 36 4.772 10.766 0.781 1.00 1.10 H new ATOM 0 HD21 LEU A 36 4.501 7.729 0.537 1.00 0.70 H new ATOM 0 HD22 LEU A 36 5.828 8.591 1.352 1.00 0.70 H new ATOM 0 HD23 LEU A 36 4.902 7.351 2.229 1.00 0.70 H new ATOM 641 N GLU A 37 5.124 10.391 6.223 1.00 0.69 N ATOM 642 CA GLU A 37 5.912 11.059 7.251 1.00 0.88 C ATOM 643 C GLU A 37 5.901 10.297 8.589 1.00 0.84 C ATOM 644 O GLU A 37 6.146 10.888 9.637 1.00 1.20 O ATOM 645 CB GLU A 37 5.437 12.516 7.404 1.00 1.09 C ATOM 646 CG GLU A 37 5.798 13.375 6.181 1.00 1.27 C ATOM 647 CD GLU A 37 4.934 13.106 4.943 1.00 2.38 C ATOM 648 OE1 GLU A 37 3.800 12.603 5.118 1.00 3.87 O ATOM 649 OE2 GLU A 37 5.411 13.429 3.835 1.00 3.03 O ATOM 0 H GLU A 37 4.152 10.699 6.185 1.00 0.69 H new ATOM 0 HA GLU A 37 6.954 11.068 6.931 1.00 0.88 H new ATOM 0 HB2 GLU A 37 4.357 12.531 7.551 1.00 1.09 H new ATOM 0 HB3 GLU A 37 5.886 12.951 8.297 1.00 1.09 H new ATOM 0 HG2 GLU A 37 5.707 14.427 6.451 1.00 1.27 H new ATOM 0 HG3 GLU A 37 6.843 13.201 5.925 1.00 1.27 H new ATOM 656 N GLU A 38 5.624 8.989 8.583 1.00 0.65 N ATOM 657 CA GLU A 38 5.574 8.160 9.787 1.00 0.71 C ATOM 658 C GLU A 38 6.467 6.917 9.742 1.00 0.68 C ATOM 659 O GLU A 38 6.811 6.383 10.796 1.00 0.90 O ATOM 660 CB GLU A 38 4.154 7.656 9.985 1.00 1.02 C ATOM 661 CG GLU A 38 3.124 8.676 10.459 1.00 1.31 C ATOM 662 CD GLU A 38 2.140 8.003 11.419 1.00 1.45 C ATOM 663 OE1 GLU A 38 1.244 7.285 10.923 1.00 2.63 O ATOM 664 OE2 GLU A 38 2.320 8.187 12.645 1.00 1.65 O ATOM 0 H GLU A 38 5.426 8.471 7.727 1.00 0.65 H new ATOM 0 HA GLU A 38 5.928 8.803 10.593 1.00 0.71 H new ATOM 0 HB2 GLU A 38 3.807 7.236 9.041 1.00 1.02 H new ATOM 0 HB3 GLU A 38 4.181 6.839 10.706 1.00 1.02 H new ATOM 0 HG2 GLU A 38 3.623 9.507 10.957 1.00 1.31 H new ATOM 0 HG3 GLU A 38 2.589 9.091 9.605 1.00 1.31 H new ATOM 671 N HIS A 39 6.833 6.438 8.552 1.00 0.59 N ATOM 672 CA HIS A 39 7.731 5.297 8.378 1.00 0.64 C ATOM 673 C HIS A 39 9.076 5.665 9.035 1.00 0.68 C ATOM 674 O HIS A 39 9.360 6.848 9.231 1.00 1.24 O ATOM 675 CB HIS A 39 7.867 5.045 6.870 1.00 0.78 C ATOM 676 CG HIS A 39 8.119 3.660 6.287 1.00 0.43 C ATOM 677 ND1 HIS A 39 8.688 3.482 5.055 1.00 0.52 N ATOM 678 CD2 HIS A 39 7.806 2.406 6.756 1.00 0.41 C ATOM 679 CE1 HIS A 39 8.775 2.189 4.782 1.00 0.60 C ATOM 680 NE2 HIS A 39 8.250 1.484 5.780 1.00 0.35 N ATOM 0 H HIS A 39 6.509 6.837 7.671 1.00 0.59 H new ATOM 0 HA HIS A 39 7.360 4.384 8.845 1.00 0.64 H new ATOM 0 HB2 HIS A 39 6.951 5.414 6.409 1.00 0.78 H new ATOM 0 HB3 HIS A 39 8.679 5.682 6.520 1.00 0.78 H new ATOM 0 HD2 HIS A 39 7.316 2.171 7.689 1.00 0.41 H new ATOM 0 HE1 HIS A 39 9.207 1.771 3.885 1.00 0.60 H new ATOM 0 HE2 HIS A 39 8.181 0.468 5.832 1.00 0.35 H new ATOM 688 N PRO A 40 9.934 4.697 9.381 1.00 0.85 N ATOM 689 CA PRO A 40 11.128 4.977 10.165 1.00 0.84 C ATOM 690 C PRO A 40 12.182 5.681 9.325 1.00 1.81 C ATOM 691 O PRO A 40 12.967 6.477 9.831 1.00 3.71 O ATOM 692 CB PRO A 40 11.640 3.619 10.636 1.00 1.37 C ATOM 693 CG PRO A 40 11.011 2.610 9.681 1.00 2.22 C ATOM 694 CD PRO A 40 9.857 3.313 8.984 1.00 1.84 C ATOM 0 HA PRO A 40 10.905 5.639 11.002 1.00 0.84 H new ATOM 0 HB2 PRO A 40 12.728 3.573 10.599 1.00 1.37 H new ATOM 0 HB3 PRO A 40 11.347 3.422 11.667 1.00 1.37 H new ATOM 0 HG2 PRO A 40 11.744 2.259 8.954 1.00 2.22 H new ATOM 0 HG3 PRO A 40 10.657 1.734 10.225 1.00 2.22 H new ATOM 0 HD2 PRO A 40 9.936 3.213 7.902 1.00 1.84 H new ATOM 0 HD3 PRO A 40 8.902 2.877 9.275 1.00 1.84 H new ATOM 702 N GLY A 41 12.185 5.385 8.028 1.00 0.76 N ATOM 703 CA GLY A 41 13.101 6.002 7.101 1.00 1.59 C ATOM 704 C GLY A 41 12.686 5.806 5.652 1.00 0.68 C ATOM 705 O GLY A 41 13.515 6.058 4.782 1.00 1.04 O ATOM 0 H GLY A 41 11.550 4.711 7.601 1.00 0.76 H new ATOM 0 HA2 GLY A 41 13.166 7.069 7.315 1.00 1.59 H new ATOM 0 HA3 GLY A 41 14.098 5.586 7.249 1.00 1.59 H new ATOM 709 N GLY A 42 11.454 5.361 5.346 1.00 0.56 N ATOM 710 CA GLY A 42 11.046 5.335 3.955 1.00 1.06 C ATOM 711 C GLY A 42 9.845 6.238 3.741 1.00 0.63 C ATOM 712 O GLY A 42 8.808 6.092 4.361 1.00 1.13 O ATOM 0 H GLY A 42 10.761 5.031 6.018 1.00 0.56 H new ATOM 0 HA2 GLY A 42 11.871 5.660 3.321 1.00 1.06 H new ATOM 0 HA3 GLY A 42 10.800 4.315 3.660 1.00 1.06 H new ATOM 716 N GLU A 43 9.934 7.136 2.795 1.00 0.55 N ATOM 717 CA GLU A 43 8.756 7.855 2.342 1.00 0.40 C ATOM 718 C GLU A 43 8.599 7.568 0.851 1.00 0.38 C ATOM 719 O GLU A 43 7.585 7.070 0.366 1.00 0.41 O ATOM 720 CB GLU A 43 8.926 9.318 2.771 1.00 0.68 C ATOM 721 CG GLU A 43 9.998 10.142 2.040 1.00 1.25 C ATOM 722 CD GLU A 43 9.551 10.666 0.673 1.00 2.22 C ATOM 723 OE1 GLU A 43 8.337 10.601 0.387 1.00 3.15 O ATOM 724 OE2 GLU A 43 10.457 11.109 -0.065 1.00 3.33 O ATOM 0 H GLU A 43 10.801 7.391 2.321 1.00 0.55 H new ATOM 0 HA GLU A 43 7.811 7.543 2.787 1.00 0.40 H new ATOM 0 HB2 GLU A 43 7.968 9.821 2.644 1.00 0.68 H new ATOM 0 HB3 GLU A 43 9.156 9.334 3.836 1.00 0.68 H new ATOM 0 HG2 GLU A 43 10.283 10.987 2.667 1.00 1.25 H new ATOM 0 HG3 GLU A 43 10.889 9.527 1.909 1.00 1.25 H new ATOM 731 N GLU A 44 9.720 7.719 0.168 1.00 0.47 N ATOM 732 CA GLU A 44 9.816 7.619 -1.285 1.00 0.51 C ATOM 733 C GLU A 44 9.608 6.182 -1.711 1.00 0.49 C ATOM 734 O GLU A 44 9.005 5.939 -2.745 1.00 0.47 O ATOM 735 CB GLU A 44 11.172 8.091 -1.824 1.00 0.64 C ATOM 736 CG GLU A 44 11.269 8.006 -3.364 1.00 1.21 C ATOM 737 CD GLU A 44 10.130 8.706 -4.117 1.00 2.82 C ATOM 738 OE1 GLU A 44 9.600 9.714 -3.607 1.00 3.93 O ATOM 739 OE2 GLU A 44 9.773 8.231 -5.218 1.00 3.96 O ATOM 0 H GLU A 44 10.614 7.920 0.616 1.00 0.47 H new ATOM 0 HA GLU A 44 9.044 8.269 -1.696 1.00 0.51 H new ATOM 0 HB2 GLU A 44 11.344 9.121 -1.510 1.00 0.64 H new ATOM 0 HB3 GLU A 44 11.964 7.487 -1.381 1.00 0.64 H new ATOM 0 HG2 GLU A 44 12.217 8.442 -3.679 1.00 1.21 H new ATOM 0 HG3 GLU A 44 11.288 6.956 -3.656 1.00 1.21 H new ATOM 746 N VAL A 45 10.053 5.208 -0.914 1.00 0.54 N ATOM 747 CA VAL A 45 9.762 3.822 -1.221 1.00 0.57 C ATOM 748 C VAL A 45 8.257 3.617 -1.317 1.00 0.49 C ATOM 749 O VAL A 45 7.795 2.894 -2.201 1.00 0.51 O ATOM 750 CB VAL A 45 10.367 2.880 -0.178 1.00 0.68 C ATOM 751 CG1 VAL A 45 11.827 2.582 -0.518 1.00 1.08 C ATOM 752 CG2 VAL A 45 10.276 3.409 1.257 1.00 0.99 C ATOM 0 H VAL A 45 10.605 5.357 -0.069 1.00 0.54 H new ATOM 0 HA VAL A 45 10.217 3.583 -2.182 1.00 0.57 H new ATOM 0 HB VAL A 45 9.771 1.968 -0.217 1.00 0.68 H new ATOM 0 HG11 VAL A 45 12.246 1.911 0.232 1.00 1.08 H new ATOM 0 HG12 VAL A 45 11.883 2.110 -1.499 1.00 1.08 H new ATOM 0 HG13 VAL A 45 12.395 3.512 -0.530 1.00 1.08 H new ATOM 0 HG21 VAL A 45 10.725 2.688 1.940 1.00 0.99 H new ATOM 0 HG22 VAL A 45 10.808 4.357 1.330 1.00 0.99 H new ATOM 0 HG23 VAL A 45 9.230 3.559 1.524 1.00 0.99 H new ATOM 762 N LEU A 46 7.470 4.286 -0.463 1.00 0.49 N ATOM 763 CA LEU A 46 6.041 4.081 -0.558 1.00 0.43 C ATOM 764 C LEU A 46 5.520 4.673 -1.873 1.00 0.36 C ATOM 765 O LEU A 46 4.538 4.180 -2.420 1.00 0.39 O ATOM 766 CB LEU A 46 5.351 4.703 0.652 1.00 0.42 C ATOM 767 CG LEU A 46 6.057 4.454 2.000 1.00 0.43 C ATOM 768 CD1 LEU A 46 5.126 4.833 3.154 1.00 0.62 C ATOM 769 CD2 LEU A 46 6.551 3.013 2.160 1.00 0.55 C ATOM 0 H LEU A 46 7.785 4.935 0.258 1.00 0.49 H new ATOM 0 HA LEU A 46 5.818 3.014 -0.559 1.00 0.43 H new ATOM 0 HB2 LEU A 46 5.271 5.778 0.493 1.00 0.42 H new ATOM 0 HB3 LEU A 46 4.335 4.313 0.713 1.00 0.42 H new ATOM 0 HG LEU A 46 6.944 5.088 2.019 1.00 0.43 H new ATOM 0 HD11 LEU A 46 5.632 4.654 4.103 1.00 0.62 H new ATOM 0 HD12 LEU A 46 4.861 5.888 3.077 1.00 0.62 H new ATOM 0 HD13 LEU A 46 4.221 4.227 3.105 1.00 0.62 H new ATOM 0 HD21 LEU A 46 7.039 2.901 3.128 1.00 0.55 H new ATOM 0 HD22 LEU A 46 5.704 2.329 2.099 1.00 0.55 H new ATOM 0 HD23 LEU A 46 7.262 2.782 1.367 1.00 0.55 H new ATOM 781 N ARG A 47 6.197 5.696 -2.411 1.00 0.35 N ATOM 782 CA ARG A 47 5.861 6.286 -3.699 1.00 0.35 C ATOM 783 C ARG A 47 6.380 5.444 -4.872 1.00 0.37 C ATOM 784 O ARG A 47 5.736 5.406 -5.914 1.00 0.41 O ATOM 785 CB ARG A 47 6.404 7.720 -3.758 1.00 0.45 C ATOM 786 CG ARG A 47 5.793 8.487 -4.936 1.00 1.08 C ATOM 787 CD ARG A 47 6.533 9.809 -5.165 1.00 1.43 C ATOM 788 NE ARG A 47 6.492 10.204 -6.582 1.00 2.19 N ATOM 789 CZ ARG A 47 7.182 9.589 -7.555 1.00 3.18 C ATOM 790 NH1 ARG A 47 8.014 8.592 -7.272 1.00 3.93 N ATOM 791 NH2 ARG A 47 7.037 9.972 -8.824 1.00 4.15 N ATOM 0 H ARG A 47 6.997 6.135 -1.956 1.00 0.35 H new ATOM 0 HA ARG A 47 4.775 6.309 -3.795 1.00 0.35 H new ATOM 0 HB2 ARG A 47 6.178 8.237 -2.826 1.00 0.45 H new ATOM 0 HB3 ARG A 47 7.489 7.699 -3.856 1.00 0.45 H new ATOM 0 HG2 ARG A 47 5.841 7.877 -5.838 1.00 1.08 H new ATOM 0 HG3 ARG A 47 4.739 8.684 -4.740 1.00 1.08 H new ATOM 0 HD2 ARG A 47 6.083 10.591 -4.554 1.00 1.43 H new ATOM 0 HD3 ARG A 47 7.569 9.709 -4.843 1.00 1.43 H new ATOM 0 HE ARG A 47 5.902 10.995 -6.841 1.00 2.19 H new ATOM 0 HH11 ARG A 47 8.134 8.286 -6.306 1.00 3.93 H new ATOM 0 HH12 ARG A 47 8.533 8.133 -8.021 1.00 3.93 H new ATOM 0 HH21 ARG A 47 6.400 10.734 -9.057 1.00 4.15 H new ATOM 0 HH22 ARG A 47 7.563 9.503 -9.562 1.00 4.15 H new ATOM 805 N GLU A 48 7.494 4.727 -4.728 1.00 0.38 N ATOM 806 CA GLU A 48 8.105 3.961 -5.813 1.00 0.42 C ATOM 807 C GLU A 48 7.231 2.766 -6.181 1.00 0.40 C ATOM 808 O GLU A 48 7.320 2.246 -7.288 1.00 0.48 O ATOM 809 CB GLU A 48 9.507 3.484 -5.393 1.00 0.48 C ATOM 810 CG GLU A 48 10.627 4.419 -5.880 1.00 0.63 C ATOM 811 CD GLU A 48 11.681 3.675 -6.707 1.00 0.86 C ATOM 812 OE1 GLU A 48 11.286 3.059 -7.721 1.00 1.68 O ATOM 813 OE2 GLU A 48 12.869 3.728 -6.317 1.00 2.04 O ATOM 0 H GLU A 48 8.002 4.661 -3.846 1.00 0.38 H new ATOM 0 HA GLU A 48 8.196 4.605 -6.688 1.00 0.42 H new ATOM 0 HB2 GLU A 48 9.550 3.409 -4.306 1.00 0.48 H new ATOM 0 HB3 GLU A 48 9.678 2.483 -5.788 1.00 0.48 H new ATOM 0 HG2 GLU A 48 10.195 5.220 -6.480 1.00 0.63 H new ATOM 0 HG3 GLU A 48 11.106 4.888 -5.021 1.00 0.63 H new ATOM 820 N GLN A 49 6.359 2.350 -5.265 1.00 0.35 N ATOM 821 CA GLN A 49 5.426 1.259 -5.485 1.00 0.37 C ATOM 822 C GLN A 49 3.983 1.748 -5.386 1.00 0.35 C ATOM 823 O GLN A 49 3.044 0.953 -5.373 1.00 0.38 O ATOM 824 CB GLN A 49 5.705 0.191 -4.438 1.00 0.42 C ATOM 825 CG GLN A 49 7.164 -0.279 -4.443 1.00 0.47 C ATOM 826 CD GLN A 49 7.550 -1.014 -5.723 1.00 0.82 C ATOM 827 OE1 GLN A 49 6.701 -1.437 -6.493 1.00 1.59 O ATOM 828 NE2 GLN A 49 8.840 -1.218 -5.956 1.00 0.82 N ATOM 0 H GLN A 49 6.284 2.770 -4.339 1.00 0.35 H new ATOM 0 HA GLN A 49 5.558 0.850 -6.487 1.00 0.37 H new ATOM 0 HB2 GLN A 49 5.458 0.583 -3.451 1.00 0.42 H new ATOM 0 HB3 GLN A 49 5.052 -0.664 -4.615 1.00 0.42 H new ATOM 0 HG2 GLN A 49 7.818 0.583 -4.315 1.00 0.47 H new ATOM 0 HG3 GLN A 49 7.331 -0.936 -3.589 1.00 0.47 H new ATOM 0 HE21 GLN A 49 9.539 -0.859 -5.305 1.00 0.82 H new ATOM 0 HE22 GLN A 49 9.133 -1.733 -6.786 1.00 0.82 H new ATOM 837 N ALA A 50 3.797 3.059 -5.267 1.00 0.35 N ATOM 838 CA ALA A 50 2.481 3.640 -5.106 1.00 0.39 C ATOM 839 C ALA A 50 1.581 3.308 -6.293 1.00 0.42 C ATOM 840 O ALA A 50 2.023 3.308 -7.439 1.00 0.52 O ATOM 841 CB ALA A 50 2.588 5.149 -4.946 1.00 0.52 C ATOM 0 H ALA A 50 4.555 3.741 -5.280 1.00 0.35 H new ATOM 0 HA ALA A 50 2.035 3.213 -4.208 1.00 0.39 H new ATOM 0 HB1 ALA A 50 1.591 5.574 -4.826 1.00 0.52 H new ATOM 0 HB2 ALA A 50 3.189 5.380 -4.067 1.00 0.52 H new ATOM 0 HB3 ALA A 50 3.060 5.576 -5.831 1.00 0.52 H new ATOM 847 N GLY A 51 0.298 3.058 -6.025 1.00 0.41 N ATOM 848 CA GLY A 51 -0.661 2.648 -7.034 1.00 0.51 C ATOM 849 C GLY A 51 -0.222 1.342 -7.702 1.00 0.52 C ATOM 850 O GLY A 51 -0.662 1.041 -8.809 1.00 0.58 O ATOM 0 H GLY A 51 -0.101 3.137 -5.090 1.00 0.41 H new ATOM 0 HA2 GLY A 51 -1.642 2.516 -6.578 1.00 0.51 H new ATOM 0 HA3 GLY A 51 -0.762 3.431 -7.786 1.00 0.51 H new ATOM 854 N GLY A 52 0.645 0.566 -7.043 1.00 0.51 N ATOM 855 CA GLY A 52 1.247 -0.630 -7.583 1.00 0.58 C ATOM 856 C GLY A 52 1.470 -1.641 -6.467 1.00 0.63 C ATOM 857 O GLY A 52 1.179 -1.393 -5.295 1.00 0.62 O ATOM 0 H GLY A 52 0.948 0.770 -6.091 1.00 0.51 H new ATOM 0 HA2 GLY A 52 0.603 -1.058 -8.351 1.00 0.58 H new ATOM 0 HA3 GLY A 52 2.196 -0.387 -8.062 1.00 0.58 H new ATOM 861 N ASP A 53 1.923 -2.825 -6.853 1.00 0.78 N ATOM 862 CA ASP A 53 2.163 -3.961 -5.999 1.00 0.78 C ATOM 863 C ASP A 53 3.480 -3.770 -5.263 1.00 0.71 C ATOM 864 O ASP A 53 4.550 -4.063 -5.779 1.00 0.81 O ATOM 865 CB ASP A 53 2.146 -5.263 -6.819 1.00 0.91 C ATOM 866 CG ASP A 53 2.748 -5.198 -8.228 1.00 1.95 C ATOM 867 OD1 ASP A 53 2.127 -4.504 -9.069 1.00 3.46 O ATOM 868 OD2 ASP A 53 3.765 -5.876 -8.468 1.00 2.77 O ATOM 0 H ASP A 53 2.143 -3.022 -7.829 1.00 0.78 H new ATOM 0 HA ASP A 53 1.368 -4.039 -5.258 1.00 0.78 H new ATOM 0 HB2 ASP A 53 2.681 -6.027 -6.255 1.00 0.91 H new ATOM 0 HB3 ASP A 53 1.112 -5.597 -6.906 1.00 0.91 H new ATOM 873 N ALA A 54 3.403 -3.294 -4.021 1.00 0.63 N ATOM 874 CA ALA A 54 4.597 -3.111 -3.212 1.00 0.58 C ATOM 875 C ALA A 54 4.929 -4.377 -2.422 1.00 0.58 C ATOM 876 O ALA A 54 5.920 -4.402 -1.693 1.00 0.57 O ATOM 877 CB ALA A 54 4.396 -1.922 -2.274 1.00 0.54 C ATOM 0 H ALA A 54 2.532 -3.031 -3.560 1.00 0.63 H new ATOM 0 HA ALA A 54 5.441 -2.909 -3.871 1.00 0.58 H new ATOM 0 HB1 ALA A 54 5.290 -1.783 -1.666 1.00 0.54 H new ATOM 0 HB2 ALA A 54 4.213 -1.022 -2.861 1.00 0.54 H new ATOM 0 HB3 ALA A 54 3.542 -2.112 -1.624 1.00 0.54 H new ATOM 883 N THR A 55 4.092 -5.415 -2.535 1.00 0.64 N ATOM 884 CA THR A 55 4.196 -6.639 -1.774 1.00 0.71 C ATOM 885 C THR A 55 5.584 -7.256 -1.900 1.00 0.71 C ATOM 886 O THR A 55 6.118 -7.735 -0.905 1.00 0.75 O ATOM 887 CB THR A 55 3.104 -7.607 -2.257 1.00 0.79 C ATOM 888 OG1 THR A 55 1.817 -7.017 -2.270 1.00 1.25 O ATOM 889 CG2 THR A 55 3.011 -8.779 -1.299 1.00 1.12 C ATOM 0 H THR A 55 3.303 -5.414 -3.182 1.00 0.64 H new ATOM 0 HA THR A 55 4.049 -6.424 -0.716 1.00 0.71 H new ATOM 0 HB THR A 55 3.385 -7.902 -3.268 1.00 0.79 H new ATOM 0 HG1 THR A 55 1.257 -7.469 -2.935 1.00 1.25 H new ATOM 0 HG21 THR A 55 2.237 -9.467 -1.640 1.00 1.12 H new ATOM 0 HG22 THR A 55 3.969 -9.298 -1.265 1.00 1.12 H new ATOM 0 HG23 THR A 55 2.760 -8.415 -0.303 1.00 1.12 H new ATOM 897 N GLU A 56 6.186 -7.201 -3.094 1.00 0.70 N ATOM 898 CA GLU A 56 7.537 -7.700 -3.299 1.00 0.73 C ATOM 899 C GLU A 56 8.518 -6.996 -2.372 1.00 0.69 C ATOM 900 O GLU A 56 9.333 -7.656 -1.749 1.00 0.83 O ATOM 901 CB GLU A 56 7.972 -7.486 -4.752 1.00 0.77 C ATOM 902 CG GLU A 56 7.283 -8.473 -5.698 1.00 1.65 C ATOM 903 CD GLU A 56 7.931 -8.450 -7.086 1.00 2.17 C ATOM 904 OE1 GLU A 56 8.133 -7.333 -7.610 1.00 2.91 O ATOM 905 OE2 GLU A 56 8.234 -9.553 -7.595 1.00 2.90 O ATOM 0 H GLU A 56 5.751 -6.813 -3.931 1.00 0.70 H new ATOM 0 HA GLU A 56 7.537 -8.767 -3.075 1.00 0.73 H new ATOM 0 HB2 GLU A 56 7.738 -6.466 -5.056 1.00 0.77 H new ATOM 0 HB3 GLU A 56 9.053 -7.601 -4.829 1.00 0.77 H new ATOM 0 HG2 GLU A 56 7.340 -9.479 -5.283 1.00 1.65 H new ATOM 0 HG3 GLU A 56 6.226 -8.223 -5.783 1.00 1.65 H new ATOM 912 N ASN A 57 8.440 -5.670 -2.249 1.00 0.63 N ATOM 913 CA ASN A 57 9.367 -4.903 -1.421 1.00 0.58 C ATOM 914 C ASN A 57 9.210 -5.295 0.041 1.00 0.48 C ATOM 915 O ASN A 57 10.176 -5.598 0.739 1.00 0.49 O ATOM 916 CB ASN A 57 9.077 -3.403 -1.568 1.00 0.64 C ATOM 917 CG ASN A 57 10.317 -2.639 -1.993 1.00 0.88 C ATOM 918 OD1 ASN A 57 11.313 -2.606 -1.284 1.00 2.25 O ATOM 919 ND2 ASN A 57 10.270 -1.997 -3.152 1.00 1.56 N ATOM 0 H ASN A 57 7.735 -5.101 -2.719 1.00 0.63 H new ATOM 0 HA ASN A 57 10.385 -5.117 -1.748 1.00 0.58 H new ATOM 0 HB2 ASN A 57 8.286 -3.254 -2.303 1.00 0.64 H new ATOM 0 HB3 ASN A 57 8.711 -3.007 -0.621 1.00 0.64 H new ATOM 0 HD21 ASN A 57 11.076 -1.460 -3.471 1.00 1.56 H new ATOM 0 HD22 ASN A 57 9.427 -2.040 -3.725 1.00 1.56 H new ATOM 926 N PHE A 58 7.961 -5.256 0.504 1.00 0.49 N ATOM 927 CA PHE A 58 7.634 -5.596 1.885 1.00 0.45 C ATOM 928 C PHE A 58 8.170 -6.984 2.262 1.00 0.47 C ATOM 929 O PHE A 58 8.694 -7.163 3.362 1.00 0.46 O ATOM 930 CB PHE A 58 6.120 -5.472 2.077 1.00 0.54 C ATOM 931 CG PHE A 58 5.620 -5.681 3.496 1.00 0.62 C ATOM 932 CD1 PHE A 58 5.444 -6.984 3.997 1.00 1.81 C ATOM 933 CD2 PHE A 58 5.296 -4.576 4.307 1.00 1.54 C ATOM 934 CE1 PHE A 58 4.954 -7.181 5.301 1.00 1.99 C ATOM 935 CE2 PHE A 58 4.808 -4.772 5.611 1.00 1.61 C ATOM 936 CZ PHE A 58 4.635 -6.075 6.109 1.00 1.14 C ATOM 0 H PHE A 58 7.156 -4.990 -0.063 1.00 0.49 H new ATOM 0 HA PHE A 58 8.125 -4.899 2.564 1.00 0.45 H new ATOM 0 HB2 PHE A 58 5.809 -4.482 1.743 1.00 0.54 H new ATOM 0 HB3 PHE A 58 5.629 -6.196 1.427 1.00 0.54 H new ATOM 0 HD1 PHE A 58 5.686 -7.836 3.379 1.00 1.81 H new ATOM 0 HD2 PHE A 58 5.423 -3.574 3.926 1.00 1.54 H new ATOM 0 HE1 PHE A 58 4.823 -8.183 5.682 1.00 1.99 H new ATOM 0 HE2 PHE A 58 4.566 -3.921 6.230 1.00 1.61 H new ATOM 0 HZ PHE A 58 4.258 -6.226 7.110 1.00 1.14 H new ATOM 946 N GLU A 59 8.067 -7.952 1.349 1.00 0.57 N ATOM 947 CA GLU A 59 8.567 -9.309 1.545 1.00 0.65 C ATOM 948 C GLU A 59 10.091 -9.370 1.451 1.00 0.65 C ATOM 949 O GLU A 59 10.716 -10.105 2.209 1.00 0.74 O ATOM 950 CB GLU A 59 7.949 -10.220 0.474 1.00 0.82 C ATOM 951 CG GLU A 59 6.641 -10.852 0.961 1.00 1.09 C ATOM 952 CD GLU A 59 6.902 -11.965 1.978 1.00 1.28 C ATOM 953 OE1 GLU A 59 7.330 -13.057 1.540 1.00 2.04 O ATOM 954 OE2 GLU A 59 6.652 -11.714 3.178 1.00 2.36 O ATOM 0 H GLU A 59 7.627 -7.810 0.440 1.00 0.57 H new ATOM 0 HA GLU A 59 8.285 -9.641 2.544 1.00 0.65 H new ATOM 0 HB2 GLU A 59 7.760 -9.643 -0.431 1.00 0.82 H new ATOM 0 HB3 GLU A 59 8.657 -11.005 0.210 1.00 0.82 H new ATOM 0 HG2 GLU A 59 6.011 -10.085 1.412 1.00 1.09 H new ATOM 0 HG3 GLU A 59 6.092 -11.256 0.111 1.00 1.09 H new ATOM 961 N ASP A 60 10.691 -8.597 0.543 1.00 0.64 N ATOM 962 CA ASP A 60 12.120 -8.632 0.238 1.00 0.72 C ATOM 963 C ASP A 60 12.884 -8.256 1.492 1.00 0.65 C ATOM 964 O ASP A 60 13.840 -8.918 1.889 1.00 0.80 O ATOM 965 CB ASP A 60 12.476 -7.620 -0.872 1.00 0.79 C ATOM 966 CG ASP A 60 12.919 -8.270 -2.183 1.00 1.37 C ATOM 967 OD1 ASP A 60 12.431 -9.381 -2.488 1.00 2.37 O ATOM 968 OD2 ASP A 60 13.762 -7.643 -2.864 1.00 2.06 O ATOM 0 H ASP A 60 10.181 -7.912 -0.014 1.00 0.64 H new ATOM 0 HA ASP A 60 12.382 -9.633 -0.104 1.00 0.72 H new ATOM 0 HB2 ASP A 60 11.609 -6.988 -1.066 1.00 0.79 H new ATOM 0 HB3 ASP A 60 13.272 -6.968 -0.514 1.00 0.79 H new ATOM 973 N VAL A 61 12.458 -7.152 2.108 1.00 0.52 N ATOM 974 CA VAL A 61 13.089 -6.681 3.321 1.00 0.60 C ATOM 975 C VAL A 61 12.699 -7.577 4.493 1.00 0.51 C ATOM 976 O VAL A 61 13.483 -7.721 5.427 1.00 0.68 O ATOM 977 CB VAL A 61 12.762 -5.191 3.515 1.00 0.75 C ATOM 978 CG1 VAL A 61 11.436 -4.982 4.238 1.00 1.76 C ATOM 979 CG2 VAL A 61 13.868 -4.445 4.260 1.00 2.14 C ATOM 0 H VAL A 61 11.682 -6.576 1.781 1.00 0.52 H new ATOM 0 HA VAL A 61 14.175 -6.748 3.254 1.00 0.60 H new ATOM 0 HB VAL A 61 12.682 -4.778 2.510 1.00 0.75 H new ATOM 0 HG11 VAL A 61 11.248 -3.914 4.352 1.00 1.76 H new ATOM 0 HG12 VAL A 61 10.630 -5.432 3.658 1.00 1.76 H new ATOM 0 HG13 VAL A 61 11.480 -5.450 5.222 1.00 1.76 H new ATOM 0 HG21 VAL A 61 13.589 -3.397 4.371 1.00 2.14 H new ATOM 0 HG22 VAL A 61 14.007 -4.890 5.245 1.00 2.14 H new ATOM 0 HG23 VAL A 61 14.798 -4.515 3.696 1.00 2.14 H new ATOM 989 N GLY A 62 11.526 -8.222 4.443 1.00 0.46 N ATOM 990 CA GLY A 62 11.172 -9.202 5.448 1.00 0.63 C ATOM 991 C GLY A 62 10.814 -8.448 6.715 1.00 0.72 C ATOM 992 O GLY A 62 11.426 -8.651 7.761 1.00 1.71 O ATOM 0 H GLY A 62 10.820 -8.077 3.721 1.00 0.46 H new ATOM 0 HA2 GLY A 62 10.331 -9.809 5.112 1.00 0.63 H new ATOM 0 HA3 GLY A 62 12.004 -9.883 5.629 1.00 0.63 H new ATOM 996 N HIS A 63 9.847 -7.532 6.576 1.00 0.52 N ATOM 997 CA HIS A 63 9.492 -6.532 7.571 1.00 0.42 C ATOM 998 C HIS A 63 9.289 -7.108 8.970 1.00 0.53 C ATOM 999 O HIS A 63 8.922 -8.269 9.145 1.00 1.15 O ATOM 1000 CB HIS A 63 8.202 -5.822 7.142 1.00 0.42 C ATOM 1001 CG HIS A 63 8.393 -4.566 6.345 1.00 0.38 C ATOM 1002 ND1 HIS A 63 8.564 -4.509 4.992 1.00 0.44 N ATOM 1003 CD2 HIS A 63 8.310 -3.286 6.819 1.00 0.34 C ATOM 1004 CE1 HIS A 63 8.583 -3.213 4.638 1.00 0.42 C ATOM 1005 NE2 HIS A 63 8.409 -2.432 5.720 1.00 0.34 N ATOM 0 H HIS A 63 9.274 -7.471 5.734 1.00 0.52 H new ATOM 0 HA HIS A 63 10.332 -5.840 7.625 1.00 0.42 H new ATOM 0 HB2 HIS A 63 7.603 -6.517 6.554 1.00 0.42 H new ATOM 0 HB3 HIS A 63 7.626 -5.581 8.035 1.00 0.42 H new ATOM 0 HD1 HIS A 63 8.660 -5.306 4.363 1.00 0.44 H new ATOM 0 HD2 HIS A 63 8.190 -2.991 7.851 1.00 0.34 H new ATOM 0 HE1 HIS A 63 8.718 -2.850 3.630 1.00 0.42 H new ATOM 1013 N SER A 64 9.453 -6.236 9.966 1.00 0.63 N ATOM 1014 CA SER A 64 9.240 -6.557 11.363 1.00 0.85 C ATOM 1015 C SER A 64 7.750 -6.667 11.697 1.00 0.90 C ATOM 1016 O SER A 64 6.872 -6.294 10.919 1.00 0.77 O ATOM 1017 CB SER A 64 9.916 -5.466 12.193 1.00 1.13 C ATOM 1018 OG SER A 64 11.264 -5.405 11.776 1.00 2.18 O ATOM 0 H SER A 64 9.743 -5.270 9.813 1.00 0.63 H new ATOM 0 HA SER A 64 9.673 -7.531 11.592 1.00 0.85 H new ATOM 0 HB2 SER A 64 9.422 -4.506 12.043 1.00 1.13 H new ATOM 0 HB3 SER A 64 9.851 -5.695 13.257 1.00 1.13 H new ATOM 0 HG SER A 64 11.733 -4.712 12.286 1.00 2.18 H new ATOM 1024 N THR A 65 7.441 -7.155 12.894 1.00 1.17 N ATOM 1025 CA THR A 65 6.072 -7.344 13.328 1.00 1.31 C ATOM 1026 C THR A 65 5.366 -6.008 13.536 1.00 1.28 C ATOM 1027 O THR A 65 4.206 -5.864 13.164 1.00 1.24 O ATOM 1028 CB THR A 65 6.142 -8.147 14.622 1.00 1.71 C ATOM 1029 OG1 THR A 65 6.862 -9.330 14.342 1.00 1.93 O ATOM 1030 CG2 THR A 65 4.767 -8.498 15.176 1.00 1.81 C ATOM 0 H THR A 65 8.137 -7.429 13.587 1.00 1.17 H new ATOM 0 HA THR A 65 5.490 -7.872 12.573 1.00 1.31 H new ATOM 0 HB THR A 65 6.632 -7.543 15.385 1.00 1.71 H new ATOM 0 HG1 THR A 65 6.929 -9.873 15.155 1.00 1.93 H new ATOM 0 HG21 THR A 65 4.881 -9.069 16.097 1.00 1.81 H new ATOM 0 HG22 THR A 65 4.214 -7.582 15.383 1.00 1.81 H new ATOM 0 HG23 THR A 65 4.221 -9.094 14.445 1.00 1.81 H new ATOM 1038 N ASP A 66 6.068 -5.010 14.081 1.00 1.37 N ATOM 1039 CA ASP A 66 5.489 -3.689 14.321 1.00 1.43 C ATOM 1040 C ASP A 66 4.981 -3.098 13.002 1.00 1.14 C ATOM 1041 O ASP A 66 3.958 -2.418 12.937 1.00 1.13 O ATOM 1042 CB ASP A 66 6.562 -2.794 14.952 1.00 1.64 C ATOM 1043 CG ASP A 66 5.944 -1.644 15.737 1.00 2.66 C ATOM 1044 OD1 ASP A 66 5.584 -1.899 16.907 1.00 2.53 O ATOM 1045 OD2 ASP A 66 5.873 -0.534 15.168 1.00 4.31 O ATOM 0 H ASP A 66 7.044 -5.095 14.365 1.00 1.37 H new ATOM 0 HA ASP A 66 4.641 -3.762 15.002 1.00 1.43 H new ATOM 0 HB2 ASP A 66 7.191 -3.390 15.613 1.00 1.64 H new ATOM 0 HB3 ASP A 66 7.209 -2.395 14.171 1.00 1.64 H new ATOM 1050 N ALA A 67 5.651 -3.454 11.904 1.00 0.89 N ATOM 1051 CA ALA A 67 5.218 -3.056 10.583 1.00 0.62 C ATOM 1052 C ALA A 67 3.997 -3.856 10.160 1.00 0.51 C ATOM 1053 O ALA A 67 3.037 -3.296 9.633 1.00 0.51 O ATOM 1054 CB ALA A 67 6.349 -3.293 9.595 1.00 0.62 C ATOM 0 H ALA A 67 6.499 -4.021 11.915 1.00 0.89 H new ATOM 0 HA ALA A 67 4.953 -1.999 10.599 1.00 0.62 H new ATOM 0 HB1 ALA A 67 6.029 -2.995 8.597 1.00 0.62 H new ATOM 0 HB2 ALA A 67 7.218 -2.704 9.888 1.00 0.62 H new ATOM 0 HB3 ALA A 67 6.613 -4.351 9.591 1.00 0.62 H new ATOM 1060 N ARG A 68 4.015 -5.169 10.401 1.00 0.62 N ATOM 1061 CA ARG A 68 2.869 -6.014 10.104 1.00 0.77 C ATOM 1062 C ARG A 68 1.593 -5.492 10.829 1.00 0.86 C ATOM 1063 O ARG A 68 0.476 -5.841 10.446 1.00 1.03 O ATOM 1064 CB ARG A 68 3.148 -7.441 10.543 1.00 1.09 C ATOM 1065 CG ARG A 68 2.284 -8.403 9.715 1.00 1.57 C ATOM 1066 CD ARG A 68 3.212 -9.419 9.058 1.00 1.82 C ATOM 1067 NE ARG A 68 2.469 -10.596 8.590 1.00 2.22 N ATOM 1068 CZ ARG A 68 3.015 -11.802 8.400 1.00 2.68 C ATOM 1069 NH1 ARG A 68 4.336 -11.955 8.479 1.00 3.36 N ATOM 1070 NH2 ARG A 68 2.236 -12.854 8.140 1.00 3.10 N ATOM 0 H ARG A 68 4.812 -5.664 10.801 1.00 0.62 H new ATOM 0 HA ARG A 68 2.698 -5.988 9.028 1.00 0.77 H new ATOM 0 HB2 ARG A 68 4.204 -7.675 10.409 1.00 1.09 H new ATOM 0 HB3 ARG A 68 2.928 -7.557 11.604 1.00 1.09 H new ATOM 0 HG2 ARG A 68 1.557 -8.907 10.352 1.00 1.57 H new ATOM 0 HG3 ARG A 68 1.721 -7.856 8.959 1.00 1.57 H new ATOM 0 HD2 ARG A 68 3.727 -8.954 8.218 1.00 1.82 H new ATOM 0 HD3 ARG A 68 3.978 -9.729 9.769 1.00 1.82 H new ATOM 0 HE ARG A 68 1.473 -10.487 8.398 1.00 2.22 H new ATOM 0 HH11 ARG A 68 4.931 -11.152 8.684 1.00 3.36 H new ATOM 0 HH12 ARG A 68 4.752 -12.875 8.334 1.00 3.36 H new ATOM 0 HH21 ARG A 68 1.224 -12.738 8.086 1.00 3.10 H new ATOM 0 HH22 ARG A 68 2.653 -13.774 7.995 1.00 3.10 H new ATOM 1084 N GLU A 69 1.740 -4.715 11.918 1.00 0.90 N ATOM 1085 CA GLU A 69 0.628 -4.155 12.694 1.00 1.04 C ATOM 1086 C GLU A 69 0.056 -2.898 12.054 1.00 0.82 C ATOM 1087 O GLU A 69 -1.155 -2.800 11.876 1.00 0.79 O ATOM 1088 CB GLU A 69 1.054 -3.798 14.131 1.00 1.38 C ATOM 1089 CG GLU A 69 0.691 -4.901 15.128 1.00 1.71 C ATOM 1090 CD GLU A 69 0.303 -4.320 16.488 1.00 2.34 C ATOM 1091 OE1 GLU A 69 -0.821 -3.775 16.567 1.00 2.75 O ATOM 1092 OE2 GLU A 69 1.115 -4.451 17.431 1.00 3.12 O ATOM 0 H GLU A 69 2.655 -4.456 12.287 1.00 0.90 H new ATOM 0 HA GLU A 69 -0.133 -4.935 12.713 1.00 1.04 H new ATOM 0 HB2 GLU A 69 2.130 -3.625 14.158 1.00 1.38 H new ATOM 0 HB3 GLU A 69 0.574 -2.866 14.430 1.00 1.38 H new ATOM 0 HG2 GLU A 69 -0.136 -5.492 14.734 1.00 1.71 H new ATOM 0 HG3 GLU A 69 1.537 -5.578 15.248 1.00 1.71 H new ATOM 1099 N LEU A 70 0.886 -1.912 11.714 1.00 0.76 N ATOM 1100 CA LEU A 70 0.404 -0.713 11.058 1.00 0.75 C ATOM 1101 C LEU A 70 -0.283 -1.045 9.716 1.00 0.60 C ATOM 1102 O LEU A 70 -1.243 -0.375 9.349 1.00 0.66 O ATOM 1103 CB LEU A 70 1.593 0.236 10.882 1.00 0.94 C ATOM 1104 CG LEU A 70 1.872 1.307 11.940 1.00 1.06 C ATOM 1105 CD1 LEU A 70 0.605 1.974 12.460 1.00 3.03 C ATOM 1106 CD2 LEU A 70 2.650 0.697 13.090 1.00 1.53 C ATOM 0 H LEU A 70 1.892 -1.927 11.885 1.00 0.76 H new ATOM 0 HA LEU A 70 -0.358 -0.228 11.668 1.00 0.75 H new ATOM 0 HB2 LEU A 70 2.490 -0.378 10.796 1.00 0.94 H new ATOM 0 HB3 LEU A 70 1.463 0.747 9.928 1.00 0.94 H new ATOM 0 HG LEU A 70 2.461 2.088 11.459 1.00 1.06 H new ATOM 0 HD11 LEU A 70 0.868 2.723 13.207 1.00 3.03 H new ATOM 0 HD12 LEU A 70 0.081 2.454 11.633 1.00 3.03 H new ATOM 0 HD13 LEU A 70 -0.042 1.223 12.912 1.00 3.03 H new ATOM 0 HD21 LEU A 70 2.847 1.461 13.842 1.00 1.53 H new ATOM 0 HD22 LEU A 70 2.068 -0.109 13.536 1.00 1.53 H new ATOM 0 HD23 LEU A 70 3.595 0.300 12.720 1.00 1.53 H new ATOM 1118 N SER A 71 0.091 -2.143 9.041 1.00 0.50 N ATOM 1119 CA SER A 71 -0.658 -2.696 7.896 1.00 0.63 C ATOM 1120 C SER A 71 -2.146 -2.817 8.189 1.00 0.63 C ATOM 1121 O SER A 71 -2.987 -2.572 7.325 1.00 0.82 O ATOM 1122 CB SER A 71 -0.040 -4.032 7.438 1.00 0.80 C ATOM 1123 OG SER A 71 1.154 -4.372 8.101 1.00 1.71 O ATOM 0 H SER A 71 0.928 -2.678 9.274 1.00 0.50 H new ATOM 0 HA SER A 71 -0.572 -1.992 7.069 1.00 0.63 H new ATOM 0 HB2 SER A 71 -0.768 -4.828 7.593 1.00 0.80 H new ATOM 0 HB3 SER A 71 0.154 -3.981 6.367 1.00 0.80 H new ATOM 0 HG SER A 71 1.785 -4.761 7.460 1.00 1.71 H new ATOM 1129 N LYS A 72 -2.491 -3.137 9.423 1.00 0.59 N ATOM 1130 CA LYS A 72 -3.868 -3.294 9.820 1.00 0.71 C ATOM 1131 C LYS A 72 -4.600 -1.954 9.890 1.00 0.67 C ATOM 1132 O LYS A 72 -5.784 -1.911 9.575 1.00 0.80 O ATOM 1133 CB LYS A 72 -3.868 -4.041 11.155 1.00 0.86 C ATOM 1134 CG LYS A 72 -5.031 -5.028 11.232 1.00 1.12 C ATOM 1135 CD LYS A 72 -4.598 -6.219 12.088 1.00 2.37 C ATOM 1136 CE LYS A 72 -5.800 -7.126 12.340 1.00 2.76 C ATOM 1137 NZ LYS A 72 -6.053 -8.043 11.208 1.00 3.23 N ATOM 0 H LYS A 72 -1.820 -3.294 10.175 1.00 0.59 H new ATOM 0 HA LYS A 72 -4.419 -3.869 9.076 1.00 0.71 H new ATOM 0 HB2 LYS A 72 -2.925 -4.575 11.277 1.00 0.86 H new ATOM 0 HB3 LYS A 72 -3.938 -3.327 11.975 1.00 0.86 H new ATOM 0 HG2 LYS A 72 -5.908 -4.548 11.666 1.00 1.12 H new ATOM 0 HG3 LYS A 72 -5.312 -5.361 10.233 1.00 1.12 H new ATOM 0 HD2 LYS A 72 -3.808 -6.775 11.584 1.00 2.37 H new ATOM 0 HD3 LYS A 72 -4.187 -5.870 13.035 1.00 2.37 H new ATOM 0 HE2 LYS A 72 -5.631 -7.708 13.246 1.00 2.76 H new ATOM 0 HE3 LYS A 72 -6.685 -6.514 12.515 1.00 2.76 H new ATOM 0 HZ1 LYS A 72 -6.877 -8.640 11.422 1.00 3.23 H new ATOM 0 HZ2 LYS A 72 -6.241 -7.489 10.348 1.00 3.23 H new ATOM 0 HZ3 LYS A 72 -5.219 -8.646 11.057 1.00 3.23 H new ATOM 1151 N THR A 73 -3.918 -0.863 10.246 1.00 0.58 N ATOM 1152 CA THR A 73 -4.533 0.464 10.250 1.00 0.53 C ATOM 1153 C THR A 73 -4.429 1.136 8.871 1.00 0.49 C ATOM 1154 O THR A 73 -4.941 2.234 8.671 1.00 0.59 O ATOM 1155 CB THR A 73 -3.967 1.285 11.424 1.00 0.56 C ATOM 1156 OG1 THR A 73 -5.007 2.021 12.028 1.00 1.23 O ATOM 1157 CG2 THR A 73 -2.820 2.229 11.068 1.00 1.17 C ATOM 0 H THR A 73 -2.940 -0.874 10.535 1.00 0.58 H new ATOM 0 HA THR A 73 -5.606 0.385 10.422 1.00 0.53 H new ATOM 0 HB THR A 73 -3.539 0.552 12.108 1.00 0.56 H new ATOM 0 HG1 THR A 73 -4.647 2.542 12.776 1.00 1.23 H new ATOM 0 HG21 THR A 73 -2.494 2.759 11.963 1.00 1.17 H new ATOM 0 HG22 THR A 73 -1.987 1.653 10.664 1.00 1.17 H new ATOM 0 HG23 THR A 73 -3.159 2.949 10.323 1.00 1.17 H new ATOM 1165 N PHE A 74 -3.773 0.493 7.899 1.00 0.50 N ATOM 1166 CA PHE A 74 -3.568 1.065 6.572 1.00 0.49 C ATOM 1167 C PHE A 74 -4.479 0.465 5.525 1.00 0.49 C ATOM 1168 O PHE A 74 -4.688 1.086 4.489 1.00 0.52 O ATOM 1169 CB PHE A 74 -2.162 0.737 6.114 1.00 0.60 C ATOM 1170 CG PHE A 74 -1.046 1.380 6.859 1.00 0.65 C ATOM 1171 CD1 PHE A 74 -1.255 2.367 7.841 1.00 1.62 C ATOM 1172 CD2 PHE A 74 0.241 0.957 6.521 1.00 2.33 C ATOM 1173 CE1 PHE A 74 -0.155 2.877 8.537 1.00 1.56 C ATOM 1174 CE2 PHE A 74 1.339 1.544 7.138 1.00 2.50 C ATOM 1175 CZ PHE A 74 1.128 2.443 8.187 1.00 1.03 C ATOM 0 H PHE A 74 -3.371 -0.437 8.014 1.00 0.50 H new ATOM 0 HA PHE A 74 -3.765 2.133 6.663 1.00 0.49 H new ATOM 0 HB2 PHE A 74 -2.030 -0.343 6.170 1.00 0.60 H new ATOM 0 HB3 PHE A 74 -2.074 1.015 5.064 1.00 0.60 H new ATOM 0 HD1 PHE A 74 -2.251 2.725 8.054 1.00 1.62 H new ATOM 0 HD2 PHE A 74 0.382 0.179 5.785 1.00 2.33 H new ATOM 0 HE1 PHE A 74 -0.294 3.595 9.332 1.00 1.56 H new ATOM 0 HE2 PHE A 74 2.341 1.309 6.812 1.00 2.50 H new ATOM 0 HZ PHE A 74 1.978 2.812 8.742 1.00 1.03 H new ATOM 1185 N ILE A 75 -4.960 -0.758 5.732 1.00 0.52 N ATOM 1186 CA ILE A 75 -5.912 -1.358 4.823 1.00 0.54 C ATOM 1187 C ILE A 75 -7.140 -0.446 4.755 1.00 0.59 C ATOM 1188 O ILE A 75 -7.854 -0.264 5.735 1.00 0.74 O ATOM 1189 CB ILE A 75 -6.164 -2.823 5.254 1.00 0.58 C ATOM 1190 CG1 ILE A 75 -5.780 -3.751 4.102 1.00 0.74 C ATOM 1191 CG2 ILE A 75 -7.592 -3.144 5.707 1.00 0.81 C ATOM 1192 CD1 ILE A 75 -5.429 -5.149 4.614 1.00 1.01 C ATOM 0 H ILE A 75 -4.701 -1.347 6.524 1.00 0.52 H new ATOM 0 HA ILE A 75 -5.548 -1.434 3.799 1.00 0.54 H new ATOM 0 HB ILE A 75 -5.543 -2.979 6.136 1.00 0.58 H new ATOM 0 HG12 ILE A 75 -6.606 -3.817 3.393 1.00 0.74 H new ATOM 0 HG13 ILE A 75 -4.930 -3.334 3.563 1.00 0.74 H new ATOM 0 HG21 ILE A 75 -7.657 -4.196 5.986 1.00 0.81 H new ATOM 0 HG22 ILE A 75 -7.849 -2.524 6.566 1.00 0.81 H new ATOM 0 HG23 ILE A 75 -8.287 -2.941 4.892 1.00 0.81 H new ATOM 0 HD11 ILE A 75 -5.160 -5.788 3.773 1.00 1.01 H new ATOM 0 HD12 ILE A 75 -4.587 -5.083 5.304 1.00 1.01 H new ATOM 0 HD13 ILE A 75 -6.289 -5.574 5.131 1.00 1.01 H new ATOM 1204 N ILE A 76 -7.352 0.169 3.594 1.00 0.55 N ATOM 1205 CA ILE A 76 -8.482 1.048 3.331 1.00 0.61 C ATOM 1206 C ILE A 76 -9.487 0.370 2.387 1.00 0.58 C ATOM 1207 O ILE A 76 -10.398 1.021 1.872 1.00 0.66 O ATOM 1208 CB ILE A 76 -7.984 2.409 2.815 1.00 0.73 C ATOM 1209 CG1 ILE A 76 -7.222 2.269 1.482 1.00 0.66 C ATOM 1210 CG2 ILE A 76 -7.130 3.130 3.865 1.00 0.81 C ATOM 1211 CD1 ILE A 76 -7.951 3.026 0.385 1.00 1.19 C ATOM 0 H ILE A 76 -6.728 0.066 2.794 1.00 0.55 H new ATOM 0 HA ILE A 76 -9.020 1.242 4.259 1.00 0.61 H new ATOM 0 HB ILE A 76 -8.866 3.022 2.626 1.00 0.73 H new ATOM 0 HG12 ILE A 76 -6.209 2.656 1.590 1.00 0.66 H new ATOM 0 HG13 ILE A 76 -7.134 1.216 1.212 1.00 0.66 H new ATOM 0 HG21 ILE A 76 -6.795 4.088 3.467 1.00 0.81 H new ATOM 0 HG22 ILE A 76 -7.724 3.298 4.764 1.00 0.81 H new ATOM 0 HG23 ILE A 76 -6.263 2.517 4.112 1.00 0.81 H new ATOM 0 HD11 ILE A 76 -7.406 2.922 -0.553 1.00 1.19 H new ATOM 0 HD12 ILE A 76 -8.956 2.619 0.268 1.00 1.19 H new ATOM 0 HD13 ILE A 76 -8.015 4.081 0.652 1.00 1.19 H new ATOM 1223 N GLY A 77 -9.327 -0.934 2.141 1.00 0.66 N ATOM 1224 CA GLY A 77 -10.239 -1.732 1.343 1.00 0.76 C ATOM 1225 C GLY A 77 -9.465 -2.870 0.694 1.00 0.60 C ATOM 1226 O GLY A 77 -8.384 -3.227 1.162 1.00 0.54 O ATOM 0 H GLY A 77 -8.538 -1.469 2.504 1.00 0.66 H new ATOM 0 HA2 GLY A 77 -11.038 -2.129 1.969 1.00 0.76 H new ATOM 0 HA3 GLY A 77 -10.710 -1.114 0.579 1.00 0.76 H new ATOM 1230 N GLU A 78 -9.999 -3.435 -0.387 1.00 0.65 N ATOM 1231 CA GLU A 78 -9.278 -4.392 -1.219 1.00 0.68 C ATOM 1232 C GLU A 78 -9.471 -3.983 -2.666 1.00 0.93 C ATOM 1233 O GLU A 78 -10.029 -2.924 -2.922 1.00 1.28 O ATOM 1234 CB GLU A 78 -9.715 -5.842 -0.955 1.00 0.67 C ATOM 1235 CG GLU A 78 -9.477 -6.165 0.521 1.00 1.75 C ATOM 1236 CD GLU A 78 -9.566 -7.659 0.871 1.00 1.86 C ATOM 1237 OE1 GLU A 78 -10.035 -8.441 0.018 1.00 2.06 O ATOM 1238 OE2 GLU A 78 -9.156 -8.007 2.007 1.00 2.95 O ATOM 0 H GLU A 78 -10.947 -3.240 -0.710 1.00 0.65 H new ATOM 0 HA GLU A 78 -8.217 -4.372 -0.970 1.00 0.68 H new ATOM 0 HB2 GLU A 78 -10.768 -5.971 -1.205 1.00 0.67 H new ATOM 0 HB3 GLU A 78 -9.151 -6.528 -1.588 1.00 0.67 H new ATOM 0 HG2 GLU A 78 -8.491 -5.797 0.806 1.00 1.75 H new ATOM 0 HG3 GLU A 78 -10.206 -5.621 1.121 1.00 1.75 H new ATOM 1245 N LEU A 79 -9.011 -4.778 -3.624 1.00 1.05 N ATOM 1246 CA LEU A 79 -9.297 -4.534 -5.025 1.00 1.36 C ATOM 1247 C LEU A 79 -10.090 -5.701 -5.585 1.00 0.79 C ATOM 1248 O LEU A 79 -10.225 -6.722 -4.918 1.00 0.76 O ATOM 1249 CB LEU A 79 -8.004 -4.251 -5.787 1.00 2.18 C ATOM 1250 CG LEU A 79 -7.140 -5.476 -6.120 1.00 1.14 C ATOM 1251 CD1 LEU A 79 -5.812 -4.931 -6.629 1.00 1.51 C ATOM 1252 CD2 LEU A 79 -6.833 -6.390 -4.928 1.00 2.18 C ATOM 0 H LEU A 79 -8.435 -5.602 -3.451 1.00 1.05 H new ATOM 0 HA LEU A 79 -9.915 -3.643 -5.141 1.00 1.36 H new ATOM 0 HB2 LEU A 79 -8.257 -3.745 -6.719 1.00 2.18 H new ATOM 0 HB3 LEU A 79 -7.404 -3.556 -5.200 1.00 2.18 H new ATOM 0 HG LEU A 79 -7.693 -6.083 -6.837 1.00 1.14 H new ATOM 0 HD11 LEU A 79 -5.152 -5.760 -6.883 1.00 1.51 H new ATOM 0 HD12 LEU A 79 -5.985 -4.320 -7.515 1.00 1.51 H new ATOM 0 HD13 LEU A 79 -5.347 -4.322 -5.853 1.00 1.51 H new ATOM 0 HD21 LEU A 79 -6.218 -7.227 -5.260 1.00 2.18 H new ATOM 0 HD22 LEU A 79 -6.296 -5.826 -4.165 1.00 2.18 H new ATOM 0 HD23 LEU A 79 -7.766 -6.768 -4.510 1.00 2.18 H new ATOM 1264 N HIS A 80 -10.618 -5.553 -6.796 1.00 0.66 N ATOM 1265 CA HIS A 80 -11.377 -6.605 -7.462 1.00 0.82 C ATOM 1266 C HIS A 80 -10.523 -7.861 -7.626 1.00 1.23 C ATOM 1267 O HIS A 80 -9.620 -7.880 -8.465 1.00 1.56 O ATOM 1268 CB HIS A 80 -11.863 -6.139 -8.833 1.00 0.96 C ATOM 1269 CG HIS A 80 -12.971 -5.123 -8.730 1.00 0.98 C ATOM 1270 ND1 HIS A 80 -12.850 -3.845 -8.248 1.00 1.97 N ATOM 1271 CD2 HIS A 80 -14.295 -5.326 -9.001 1.00 2.50 C ATOM 1272 CE1 HIS A 80 -14.073 -3.291 -8.226 1.00 1.54 C ATOM 1273 NE2 HIS A 80 -14.988 -4.155 -8.687 1.00 1.73 N ATOM 0 H HIS A 80 -10.531 -4.697 -7.344 1.00 0.66 H new ATOM 0 HA HIS A 80 -12.241 -6.837 -6.840 1.00 0.82 H new ATOM 0 HB2 HIS A 80 -11.028 -5.708 -9.385 1.00 0.96 H new ATOM 0 HB3 HIS A 80 -12.213 -6.999 -9.404 1.00 0.96 H new ATOM 0 HD2 HIS A 80 -14.730 -6.235 -9.390 1.00 2.50 H new ATOM 0 HE1 HIS A 80 -14.289 -2.289 -7.885 1.00 1.54 H new ATOM 0 HE2 HIS A 80 -15.990 -3.990 -8.788 1.00 1.73 H new