USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 444 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 8 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 21 ASN : amide:sc=-0.00794 K(o=-0.0079,f=-0.61) USER MOD Single : A 26 MET CE :methyl 174:sc= -2.84! (180deg=-3.07!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc=-2.73e-05 X(o=-2.7e-05,f=-0.014) USER MOD Single : A 57 ASN : amide:sc= -0.0139 K(o=-0.014,f=-1.5!) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 8 2.289 -10.298 -2.911 1.00 0.00 N ATOM 67 CA ASN A 8 3.111 -9.600 -1.930 1.00 0.00 C ATOM 68 C ASN A 8 2.281 -8.589 -1.146 1.00 0.00 C ATOM 69 O ASN A 8 1.683 -7.678 -1.721 1.00 0.00 O ATOM 70 CB ASN A 8 4.277 -8.892 -2.622 1.00 0.00 C ATOM 71 CG ASN A 8 5.231 -9.865 -3.288 1.00 0.00 C ATOM 72 OD1 ASN A 8 5.302 -11.036 -2.914 1.00 0.00 O ATOM 73 ND2 ASN A 8 5.971 -9.383 -4.280 1.00 0.00 N ATOM 0 HA ASN A 8 3.506 -10.339 -1.232 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.887 -8.201 -3.369 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.822 -8.296 -1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.631 -9.990 -4.765 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.879 -8.406 -4.557 1.00 0.00 H new ATOM 80 N THR A 9 2.248 -8.753 0.173 1.00 0.00 N ATOM 81 CA THR A 9 1.492 -7.856 1.037 1.00 0.00 C ATOM 82 C THR A 9 2.417 -6.908 1.791 1.00 0.00 C ATOM 83 O THR A 9 3.528 -7.280 2.170 1.00 0.00 O ATOM 84 CB THR A 9 0.640 -8.640 2.054 1.00 0.00 C ATOM 85 OG1 THR A 9 -0.079 -9.685 1.388 1.00 0.00 O ATOM 86 CG2 THR A 9 -0.338 -7.718 2.766 1.00 0.00 C ATOM 0 H THR A 9 2.737 -9.500 0.666 1.00 0.00 H new ATOM 0 HA THR A 9 0.832 -7.278 0.390 1.00 0.00 H new ATOM 0 HB THR A 9 1.309 -9.076 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.617 -10.180 2.041 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.928 -8.294 3.479 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.214 -6.941 3.296 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.002 -7.257 2.035 1.00 0.00 H new ATOM 94 N TYR A 10 1.953 -5.682 2.005 1.00 0.00 N ATOM 95 CA TYR A 10 2.741 -4.680 2.713 1.00 0.00 C ATOM 96 C TYR A 10 1.936 -4.056 3.849 1.00 0.00 C ATOM 97 O TYR A 10 0.715 -4.200 3.912 1.00 0.00 O ATOM 98 CB TYR A 10 3.207 -3.590 1.745 1.00 0.00 C ATOM 99 CG TYR A 10 4.243 -4.065 0.752 1.00 0.00 C ATOM 100 CD1 TYR A 10 3.961 -5.092 -0.140 1.00 0.00 C ATOM 101 CD2 TYR A 10 5.505 -3.486 0.705 1.00 0.00 C ATOM 102 CE1 TYR A 10 4.905 -5.530 -1.048 1.00 0.00 C ATOM 103 CE2 TYR A 10 6.456 -3.916 -0.201 1.00 0.00 C ATOM 104 CZ TYR A 10 6.151 -4.938 -1.075 1.00 0.00 C ATOM 105 OH TYR A 10 7.094 -5.370 -1.979 1.00 0.00 O ATOM 0 H TYR A 10 1.036 -5.358 1.699 1.00 0.00 H new ATOM 0 HA TYR A 10 3.613 -5.176 3.140 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.344 -3.206 1.201 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.619 -2.759 2.318 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.986 -5.556 -0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.747 -2.686 1.389 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.669 -6.331 -1.733 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.432 -3.454 -0.224 1.00 0.00 H new ATOM 0 HH TYR A 10 7.917 -4.849 -1.868 1.00 0.00 H new ATOM 115 N VAL A 11 2.630 -3.362 4.745 1.00 0.00 N ATOM 116 CA VAL A 11 1.981 -2.714 5.879 1.00 0.00 C ATOM 117 C VAL A 11 2.290 -1.221 5.910 1.00 0.00 C ATOM 118 O VAL A 11 3.450 -0.816 5.840 1.00 0.00 O ATOM 119 CB VAL A 11 2.421 -3.345 7.213 1.00 0.00 C ATOM 120 CG1 VAL A 11 3.938 -3.372 7.317 1.00 0.00 C ATOM 121 CG2 VAL A 11 1.811 -2.592 8.386 1.00 0.00 C ATOM 0 H VAL A 11 3.641 -3.234 4.708 1.00 0.00 H new ATOM 0 HA VAL A 11 0.908 -2.858 5.754 1.00 0.00 H new ATOM 0 HB VAL A 11 2.061 -4.373 7.244 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.230 -3.821 8.266 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.349 -3.960 6.496 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.325 -2.354 7.263 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.133 -3.052 9.320 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.139 -1.553 8.361 1.00 0.00 H new ATOM 0 HG23 VAL A 11 0.724 -2.631 8.318 1.00 0.00 H new ATOM 131 N ALA A 12 1.244 -0.408 6.015 1.00 0.00 N ATOM 132 CA ALA A 12 1.404 1.040 6.058 1.00 0.00 C ATOM 133 C ALA A 12 2.100 1.478 7.342 1.00 0.00 C ATOM 134 O ALA A 12 1.655 1.152 8.444 1.00 0.00 O ATOM 135 CB ALA A 12 0.051 1.724 5.928 1.00 0.00 C ATOM 0 H ALA A 12 0.277 -0.728 6.072 1.00 0.00 H new ATOM 0 HA ALA A 12 2.031 1.337 5.217 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.185 2.805 5.962 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.408 1.445 4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.594 1.413 6.749 1.00 0.00 H new ATOM 141 N LEU A 13 3.193 2.218 7.195 1.00 0.00 N ATOM 142 CA LEU A 13 3.951 2.701 8.344 1.00 0.00 C ATOM 143 C LEU A 13 3.315 3.958 8.927 1.00 0.00 C ATOM 144 O LEU A 13 3.155 4.080 10.141 1.00 0.00 O ATOM 145 CB LEU A 13 5.399 2.988 7.940 1.00 0.00 C ATOM 146 CG LEU A 13 6.219 1.782 7.481 1.00 0.00 C ATOM 147 CD1 LEU A 13 7.572 2.228 6.950 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.392 0.789 8.621 1.00 0.00 C ATOM 0 H LEU A 13 3.575 2.497 6.291 1.00 0.00 H new ATOM 0 HA LEU A 13 3.940 1.924 9.108 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.392 3.724 7.136 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.908 3.447 8.788 1.00 0.00 H new ATOM 0 HG LEU A 13 5.680 1.286 6.673 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.142 1.356 6.628 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.427 2.900 6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.118 2.748 7.737 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.978 -0.063 8.276 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.909 1.273 9.450 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.413 0.444 8.955 1.00 0.00 H new ATOM 160 N TYR A 14 2.951 4.890 8.053 1.00 0.00 N ATOM 161 CA TYR A 14 2.332 6.139 8.481 1.00 0.00 C ATOM 162 C TYR A 14 1.006 6.365 7.760 1.00 0.00 C ATOM 163 O TYR A 14 0.707 5.706 6.764 1.00 0.00 O ATOM 164 CB TYR A 14 3.274 7.316 8.220 1.00 0.00 C ATOM 165 CG TYR A 14 4.732 6.987 8.449 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.314 7.155 9.699 1.00 0.00 C ATOM 167 CD2 TYR A 14 5.527 6.506 7.415 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.646 6.856 9.913 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.859 6.204 7.620 1.00 0.00 C ATOM 170 CZ TYR A 14 7.414 6.381 8.871 1.00 0.00 C ATOM 171 OH TYR A 14 8.741 6.081 9.080 1.00 0.00 O ATOM 0 H TYR A 14 3.074 4.804 7.044 1.00 0.00 H new ATOM 0 HA TYR A 14 2.136 6.069 9.551 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.144 7.654 7.192 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.992 8.147 8.867 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.715 7.526 10.518 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.096 6.366 6.435 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.083 6.994 10.891 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.463 5.831 6.806 1.00 0.00 H new ATOM 0 HH TYR A 14 9.139 5.757 8.245 1.00 0.00 H new ATOM 181 N LYS A 15 0.215 7.302 8.271 1.00 0.00 N ATOM 182 CA LYS A 15 -1.078 7.619 7.677 1.00 0.00 C ATOM 183 C LYS A 15 -0.909 8.482 6.432 1.00 0.00 C ATOM 184 O LYS A 15 -0.290 9.546 6.481 1.00 0.00 O ATOM 185 CB LYS A 15 -1.966 8.340 8.694 1.00 0.00 C ATOM 186 CG LYS A 15 -3.199 8.980 8.079 1.00 0.00 C ATOM 187 CD LYS A 15 -3.805 10.023 9.002 1.00 0.00 C ATOM 188 CE LYS A 15 -5.011 10.698 8.366 1.00 0.00 C ATOM 189 NZ LYS A 15 -6.226 9.840 8.432 1.00 0.00 N ATOM 0 H LYS A 15 0.447 7.855 9.096 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.555 6.683 7.386 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.279 7.629 9.459 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.379 9.110 9.195 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.934 9.444 7.129 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.940 8.210 7.862 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.103 9.552 9.939 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.054 10.774 9.247 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.206 11.644 8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.789 10.933 7.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.025 10.336 7.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.049 8.948 7.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.454 9.636 9.426 1.00 0.00 H new ATOM 203 N PHE A 16 -1.463 8.019 5.316 1.00 0.00 N ATOM 204 CA PHE A 16 -1.373 8.750 4.057 1.00 0.00 C ATOM 205 C PHE A 16 -2.625 9.591 3.826 1.00 0.00 C ATOM 206 O PHE A 16 -3.712 9.248 4.291 1.00 0.00 O ATOM 207 CB PHE A 16 -1.176 7.779 2.892 1.00 0.00 C ATOM 208 CG PHE A 16 -0.876 8.460 1.587 1.00 0.00 C ATOM 209 CD1 PHE A 16 0.426 8.783 1.242 1.00 0.00 C ATOM 210 CD2 PHE A 16 -1.898 8.778 0.707 1.00 0.00 C ATOM 211 CE1 PHE A 16 0.704 9.410 0.042 1.00 0.00 C ATOM 212 CE2 PHE A 16 -1.625 9.405 -0.495 1.00 0.00 C ATOM 213 CZ PHE A 16 -0.323 9.722 -0.827 1.00 0.00 C ATOM 0 H PHE A 16 -1.979 7.141 5.258 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.513 9.417 4.114 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.361 7.097 3.132 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.075 7.174 2.778 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.233 8.542 1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.918 8.534 0.963 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.724 9.656 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.430 9.647 -1.174 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.108 10.213 -1.765 1.00 0.00 H new ATOM 223 N VAL A 17 -2.464 10.696 3.105 1.00 0.00 N ATOM 224 CA VAL A 17 -3.580 11.587 2.811 1.00 0.00 C ATOM 225 C VAL A 17 -3.703 11.837 1.312 1.00 0.00 C ATOM 226 O VAL A 17 -3.053 12.719 0.749 1.00 0.00 O ATOM 227 CB VAL A 17 -3.425 12.938 3.535 1.00 0.00 C ATOM 228 CG1 VAL A 17 -4.595 13.855 3.211 1.00 0.00 C ATOM 229 CG2 VAL A 17 -3.304 12.726 5.036 1.00 0.00 C ATOM 0 H VAL A 17 -1.571 10.996 2.714 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.483 11.093 3.169 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.511 13.417 3.183 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.468 14.804 3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.632 14.032 2.136 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.525 13.386 3.533 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.195 13.690 5.532 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.199 12.226 5.406 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.431 12.109 5.247 1.00 0.00 H new ATOM 239 N PRO A 18 -4.557 11.045 0.648 1.00 0.00 N ATOM 240 CA PRO A 18 -4.787 11.162 -0.795 1.00 0.00 C ATOM 241 C PRO A 18 -5.535 12.439 -1.161 1.00 0.00 C ATOM 242 O PRO A 18 -6.713 12.593 -0.839 1.00 0.00 O ATOM 243 CB PRO A 18 -5.639 9.932 -1.119 1.00 0.00 C ATOM 244 CG PRO A 18 -6.325 9.598 0.161 1.00 0.00 C ATOM 245 CD PRO A 18 -5.365 9.974 1.255 1.00 0.00 C ATOM 0 HA PRO A 18 -3.853 11.210 -1.354 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.358 10.146 -1.910 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.022 9.103 -1.465 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.261 10.148 0.257 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.572 8.537 0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.888 10.321 2.146 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.748 9.127 1.557 1.00 0.00 H new ATOM 253 N GLN A 19 -4.843 13.352 -1.835 1.00 0.00 N ATOM 254 CA GLN A 19 -5.443 14.616 -2.245 1.00 0.00 C ATOM 255 C GLN A 19 -6.573 14.385 -3.243 1.00 0.00 C ATOM 256 O GLN A 19 -7.552 15.130 -3.269 1.00 0.00 O ATOM 257 CB GLN A 19 -4.383 15.532 -2.859 1.00 0.00 C ATOM 258 CG GLN A 19 -4.730 17.010 -2.768 1.00 0.00 C ATOM 259 CD GLN A 19 -3.963 17.851 -3.770 1.00 0.00 C ATOM 260 OE1 GLN A 19 -2.873 17.480 -4.205 1.00 0.00 O ATOM 261 NE2 GLN A 19 -4.531 18.993 -4.141 1.00 0.00 N ATOM 0 H GLN A 19 -3.867 13.240 -2.109 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.859 15.096 -1.359 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.431 15.359 -2.358 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.245 15.263 -3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.800 17.139 -2.934 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.518 17.368 -1.761 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.436 19.261 -3.755 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.062 19.601 -4.812 1.00 0.00 H new ATOM 270 N GLU A 20 -6.430 13.347 -4.061 1.00 0.00 N ATOM 271 CA GLU A 20 -7.439 13.020 -5.062 1.00 0.00 C ATOM 272 C GLU A 20 -7.741 11.524 -5.059 1.00 0.00 C ATOM 273 O GLU A 20 -6.891 10.708 -4.706 1.00 0.00 O ATOM 274 CB GLU A 20 -6.970 13.454 -6.452 1.00 0.00 C ATOM 275 CG GLU A 20 -6.678 14.941 -6.559 1.00 0.00 C ATOM 276 CD GLU A 20 -7.919 15.759 -6.860 1.00 0.00 C ATOM 277 OE1 GLU A 20 -8.928 15.591 -6.144 1.00 0.00 O ATOM 278 OE2 GLU A 20 -7.881 16.567 -7.811 1.00 0.00 O ATOM 0 H GLU A 20 -5.626 12.719 -4.050 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.352 13.559 -4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.071 12.896 -6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.734 13.189 -7.183 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.236 15.289 -5.625 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.939 15.107 -7.343 1.00 0.00 H new ATOM 285 N ASN A 21 -8.960 11.172 -5.456 1.00 0.00 N ATOM 286 CA ASN A 21 -9.377 9.775 -5.499 1.00 0.00 C ATOM 287 C ASN A 21 -8.247 8.886 -6.009 1.00 0.00 C ATOM 288 O ASN A 21 -7.945 7.850 -5.418 1.00 0.00 O ATOM 289 CB ASN A 21 -10.609 9.616 -6.392 1.00 0.00 C ATOM 290 CG ASN A 21 -11.815 10.358 -5.850 1.00 0.00 C ATOM 291 OD1 ASN A 21 -11.955 11.566 -6.045 1.00 0.00 O ATOM 292 ND2 ASN A 21 -12.695 9.636 -5.166 1.00 0.00 N ATOM 0 H ASN A 21 -9.676 11.835 -5.752 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.630 9.466 -4.485 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.379 9.983 -7.392 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.850 8.557 -6.489 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.527 10.080 -4.778 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.539 8.637 -5.029 1.00 0.00 H new ATOM 299 N GLU A 22 -7.626 9.300 -7.109 1.00 0.00 N ATOM 300 CA GLU A 22 -6.529 8.540 -7.698 1.00 0.00 C ATOM 301 C GLU A 22 -5.627 7.958 -6.614 1.00 0.00 C ATOM 302 O GLU A 22 -5.234 6.793 -6.677 1.00 0.00 O ATOM 303 CB GLU A 22 -5.710 9.429 -8.636 1.00 0.00 C ATOM 304 CG GLU A 22 -6.474 9.877 -9.871 1.00 0.00 C ATOM 305 CD GLU A 22 -7.157 8.726 -10.584 1.00 0.00 C ATOM 306 OE1 GLU A 22 -6.457 7.963 -11.282 1.00 0.00 O ATOM 307 OE2 GLU A 22 -8.390 8.589 -10.445 1.00 0.00 O ATOM 0 H GLU A 22 -7.863 10.156 -7.610 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.957 7.717 -8.271 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.374 10.309 -8.088 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.817 8.888 -8.948 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.222 10.616 -9.583 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.787 10.370 -10.559 1.00 0.00 H new ATOM 314 N ASP A 23 -5.301 8.779 -5.621 1.00 0.00 N ATOM 315 CA ASP A 23 -4.445 8.347 -4.522 1.00 0.00 C ATOM 316 C ASP A 23 -5.167 7.337 -3.635 1.00 0.00 C ATOM 317 O ASP A 23 -6.390 7.203 -3.697 1.00 0.00 O ATOM 318 CB ASP A 23 -4.001 9.550 -3.689 1.00 0.00 C ATOM 319 CG ASP A 23 -3.044 10.454 -4.441 1.00 0.00 C ATOM 320 OD1 ASP A 23 -3.393 10.890 -5.558 1.00 0.00 O ATOM 321 OD2 ASP A 23 -1.946 10.725 -3.913 1.00 0.00 O ATOM 0 H ASP A 23 -5.616 9.747 -5.555 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.565 7.866 -4.948 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.878 10.124 -3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.522 9.198 -2.775 1.00 0.00 H new ATOM 326 N LEU A 24 -4.403 6.627 -2.812 1.00 0.00 N ATOM 327 CA LEU A 24 -4.969 5.628 -1.913 1.00 0.00 C ATOM 328 C LEU A 24 -4.736 6.013 -0.455 1.00 0.00 C ATOM 329 O LEU A 24 -3.617 6.340 -0.062 1.00 0.00 O ATOM 330 CB LEU A 24 -4.357 4.255 -2.194 1.00 0.00 C ATOM 331 CG LEU A 24 -4.408 3.249 -1.043 1.00 0.00 C ATOM 332 CD1 LEU A 24 -5.848 2.979 -0.634 1.00 0.00 C ATOM 333 CD2 LEU A 24 -3.712 1.954 -1.436 1.00 0.00 C ATOM 0 H LEU A 24 -3.390 6.725 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.044 5.583 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.868 3.820 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.315 4.396 -2.481 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.883 3.676 -0.189 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.865 2.261 0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.315 3.909 -0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.397 2.573 -1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.758 1.250 -0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.209 1.523 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.670 2.160 -1.680 1.00 0.00 H new ATOM 345 N GLU A 25 -5.800 5.968 0.341 1.00 0.00 N ATOM 346 CA GLU A 25 -5.710 6.311 1.755 1.00 0.00 C ATOM 347 C GLU A 25 -5.300 5.097 2.584 1.00 0.00 C ATOM 348 O GLU A 25 -5.896 4.027 2.472 1.00 0.00 O ATOM 349 CB GLU A 25 -7.048 6.857 2.257 1.00 0.00 C ATOM 350 CG GLU A 25 -6.911 7.857 3.392 1.00 0.00 C ATOM 351 CD GLU A 25 -8.227 8.521 3.748 1.00 0.00 C ATOM 352 OE1 GLU A 25 -9.281 7.870 3.594 1.00 0.00 O ATOM 353 OE2 GLU A 25 -8.202 9.692 4.180 1.00 0.00 O ATOM 0 H GLU A 25 -6.733 5.698 0.031 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.947 7.081 1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.571 7.332 1.427 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.668 6.025 2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.515 7.350 4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.187 8.622 3.112 1.00 0.00 H new ATOM 360 N MET A 26 -4.279 5.273 3.415 1.00 0.00 N ATOM 361 CA MET A 26 -3.789 4.193 4.264 1.00 0.00 C ATOM 362 C MET A 26 -3.449 4.709 5.659 1.00 0.00 C ATOM 363 O MET A 26 -3.237 5.906 5.853 1.00 0.00 O ATOM 364 CB MET A 26 -2.558 3.539 3.634 1.00 0.00 C ATOM 365 CG MET A 26 -1.732 4.491 2.785 1.00 0.00 C ATOM 366 SD MET A 26 -0.422 3.651 1.874 1.00 0.00 S ATOM 367 CE MET A 26 1.026 4.491 2.511 1.00 0.00 C ATOM 0 H MET A 26 -3.774 6.153 3.519 1.00 0.00 H new ATOM 0 HA MET A 26 -4.580 3.448 4.355 1.00 0.00 H new ATOM 0 HB2 MET A 26 -1.929 3.131 4.425 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.878 2.700 3.017 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.387 5.005 2.081 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.291 5.254 3.426 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.925 4.012 2.123 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.008 5.535 2.198 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.028 4.438 3.600 1.00 0.00 H new ATOM 377 N ARG A 27 -3.398 3.798 6.625 1.00 0.00 N ATOM 378 CA ARG A 27 -3.084 4.162 8.002 1.00 0.00 C ATOM 379 C ARG A 27 -1.943 3.306 8.544 1.00 0.00 C ATOM 380 O ARG A 27 -1.626 2.242 8.013 1.00 0.00 O ATOM 381 CB ARG A 27 -4.321 4.003 8.888 1.00 0.00 C ATOM 382 CG ARG A 27 -5.173 5.258 8.976 1.00 0.00 C ATOM 383 CD ARG A 27 -6.257 5.123 10.034 1.00 0.00 C ATOM 384 NE ARG A 27 -5.780 5.511 11.358 1.00 0.00 N ATOM 385 CZ ARG A 27 -6.368 5.137 12.490 1.00 0.00 C ATOM 386 NH1 ARG A 27 -7.448 4.369 12.457 1.00 0.00 N ATOM 387 NH2 ARG A 27 -5.875 5.531 13.657 1.00 0.00 N ATOM 0 H ARG A 27 -3.570 2.803 6.480 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.769 5.205 8.013 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.931 3.186 8.502 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.005 3.718 9.891 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.539 6.113 9.210 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.631 5.456 8.007 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.110 5.743 9.760 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.609 4.092 10.063 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.950 6.101 11.418 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.830 4.064 11.562 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.897 4.083 13.327 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.044 6.122 13.686 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.327 5.243 14.525 1.00 0.00 H new ATOM 401 N PRO A 28 -1.310 3.781 9.627 1.00 0.00 N ATOM 402 CA PRO A 28 -0.194 3.075 10.264 1.00 0.00 C ATOM 403 C PRO A 28 -0.642 1.798 10.966 1.00 0.00 C ATOM 404 O PRO A 28 -0.989 1.815 12.146 1.00 0.00 O ATOM 405 CB PRO A 28 0.331 4.089 11.284 1.00 0.00 C ATOM 406 CG PRO A 28 -0.838 4.963 11.585 1.00 0.00 C ATOM 407 CD PRO A 28 -1.634 5.043 10.312 1.00 0.00 C ATOM 0 HA PRO A 28 0.553 2.754 9.538 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.697 3.593 12.183 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.162 4.665 10.878 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.438 4.547 12.395 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.513 5.953 11.905 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.702 5.129 10.511 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.350 5.909 9.714 1.00 0.00 H new ATOM 415 N GLY A 29 -0.631 0.689 10.231 1.00 0.00 N ATOM 416 CA GLY A 29 -1.037 -0.582 10.800 1.00 0.00 C ATOM 417 C GLY A 29 -2.050 -1.306 9.936 1.00 0.00 C ATOM 418 O GLY A 29 -2.669 -2.277 10.374 1.00 0.00 O ATOM 0 H GLY A 29 -0.348 0.649 9.252 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.159 -1.214 10.933 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.462 -0.415 11.790 1.00 0.00 H new ATOM 422 N ASP A 30 -2.222 -0.834 8.706 1.00 0.00 N ATOM 423 CA ASP A 30 -3.168 -1.443 7.778 1.00 0.00 C ATOM 424 C ASP A 30 -2.463 -2.432 6.855 1.00 0.00 C ATOM 425 O ASP A 30 -1.242 -2.391 6.701 1.00 0.00 O ATOM 426 CB ASP A 30 -3.870 -0.365 6.951 1.00 0.00 C ATOM 427 CG ASP A 30 -5.014 0.287 7.702 1.00 0.00 C ATOM 428 OD1 ASP A 30 -4.750 0.953 8.725 1.00 0.00 O ATOM 429 OD2 ASP A 30 -6.174 0.132 7.266 1.00 0.00 O ATOM 0 H ASP A 30 -1.719 -0.031 8.328 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.913 -1.985 8.360 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.146 0.398 6.664 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.249 -0.807 6.030 1.00 0.00 H new ATOM 434 N ILE A 31 -3.240 -3.320 6.243 1.00 0.00 N ATOM 435 CA ILE A 31 -2.690 -4.318 5.335 1.00 0.00 C ATOM 436 C ILE A 31 -2.990 -3.965 3.882 1.00 0.00 C ATOM 437 O ILE A 31 -4.126 -4.090 3.424 1.00 0.00 O ATOM 438 CB ILE A 31 -3.249 -5.722 5.636 1.00 0.00 C ATOM 439 CG1 ILE A 31 -2.920 -6.127 7.074 1.00 0.00 C ATOM 440 CG2 ILE A 31 -2.688 -6.737 4.652 1.00 0.00 C ATOM 441 CD1 ILE A 31 -1.441 -6.321 7.325 1.00 0.00 C ATOM 0 H ILE A 31 -4.252 -3.368 6.360 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.611 -4.324 5.490 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.333 -5.698 5.524 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.298 -5.363 7.753 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.445 -7.052 7.311 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.092 -7.724 4.877 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.968 -6.453 3.637 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.601 -6.762 4.735 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.283 -6.607 8.365 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.061 -7.106 6.671 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.912 -5.390 7.120 1.00 0.00 H new ATOM 453 N ILE A 32 -1.963 -3.525 3.162 1.00 0.00 N ATOM 454 CA ILE A 32 -2.116 -3.157 1.760 1.00 0.00 C ATOM 455 C ILE A 32 -1.637 -4.276 0.842 1.00 0.00 C ATOM 456 O ILE A 32 -0.564 -4.846 1.046 1.00 0.00 O ATOM 457 CB ILE A 32 -1.340 -1.869 1.429 1.00 0.00 C ATOM 458 CG1 ILE A 32 -1.808 -0.720 2.325 1.00 0.00 C ATOM 459 CG2 ILE A 32 -1.515 -1.508 -0.039 1.00 0.00 C ATOM 460 CD1 ILE A 32 -1.028 -0.605 3.616 1.00 0.00 C ATOM 0 H ILE A 32 -1.017 -3.415 3.526 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.179 -2.984 1.593 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.280 -2.043 1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.724 0.217 1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.864 -0.859 2.559 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.961 -0.595 -0.258 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.138 -2.320 -0.661 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.572 -1.350 -0.251 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.414 0.230 4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.132 -1.527 4.188 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.025 -0.435 3.391 1.00 0.00 H new ATOM 472 N THR A 33 -2.439 -4.587 -0.172 1.00 0.00 N ATOM 473 CA THR A 33 -2.097 -5.637 -1.123 1.00 0.00 C ATOM 474 C THR A 33 -1.502 -5.052 -2.398 1.00 0.00 C ATOM 475 O THR A 33 -2.214 -4.467 -3.216 1.00 0.00 O ATOM 476 CB THR A 33 -3.329 -6.487 -1.487 1.00 0.00 C ATOM 477 OG1 THR A 33 -3.925 -7.020 -0.299 1.00 0.00 O ATOM 478 CG2 THR A 33 -2.944 -7.624 -2.421 1.00 0.00 C ATOM 0 H THR A 33 -3.330 -4.126 -0.355 1.00 0.00 H new ATOM 0 HA THR A 33 -1.356 -6.273 -0.639 1.00 0.00 H new ATOM 0 HB THR A 33 -4.048 -5.846 -1.997 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.708 -7.558 -0.539 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.830 -8.211 -2.664 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.517 -7.214 -3.336 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.209 -8.263 -1.932 1.00 0.00 H new ATOM 486 N LEU A 34 -0.194 -5.214 -2.564 1.00 0.00 N ATOM 487 CA LEU A 34 0.497 -4.702 -3.742 1.00 0.00 C ATOM 488 C LEU A 34 -0.050 -5.340 -5.015 1.00 0.00 C ATOM 489 O LEU A 34 0.073 -6.549 -5.218 1.00 0.00 O ATOM 490 CB LEU A 34 2.000 -4.966 -3.631 1.00 0.00 C ATOM 491 CG LEU A 34 2.910 -3.986 -4.372 1.00 0.00 C ATOM 492 CD1 LEU A 34 2.800 -2.595 -3.768 1.00 0.00 C ATOM 493 CD2 LEU A 34 4.353 -4.470 -4.340 1.00 0.00 C ATOM 0 H LEU A 34 0.409 -5.696 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 34 0.326 -3.627 -3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.273 -4.957 -2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.201 -5.970 -4.004 1.00 0.00 H new ATOM 0 HG LEU A 34 2.587 -3.935 -5.412 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.455 -1.911 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.770 -2.246 -3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.097 -2.629 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.987 -3.760 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.687 -4.550 -3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.420 -5.447 -4.819 1.00 0.00 H new ATOM 505 N LEU A 35 -0.652 -4.521 -5.869 1.00 0.00 N ATOM 506 CA LEU A 35 -1.217 -5.004 -7.124 1.00 0.00 C ATOM 507 C LEU A 35 -0.296 -4.679 -8.297 1.00 0.00 C ATOM 508 O LEU A 35 0.060 -5.558 -9.081 1.00 0.00 O ATOM 509 CB LEU A 35 -2.596 -4.386 -7.358 1.00 0.00 C ATOM 510 CG LEU A 35 -3.610 -4.561 -6.227 1.00 0.00 C ATOM 511 CD1 LEU A 35 -4.824 -3.675 -6.456 1.00 0.00 C ATOM 512 CD2 LEU A 35 -4.027 -6.020 -6.105 1.00 0.00 C ATOM 0 H LEU A 35 -0.762 -3.519 -5.716 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.319 -6.087 -7.054 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.468 -3.319 -7.542 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -3.016 -4.818 -8.266 1.00 0.00 H new ATOM 0 HG LEU A 35 -3.138 -4.260 -5.292 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.534 -3.813 -5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.511 -2.631 -6.492 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.298 -3.944 -7.400 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.749 -6.126 -5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.480 -6.348 -7.040 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.151 -6.632 -5.892 1.00 0.00 H new ATOM 524 N GLU A 36 0.087 -3.411 -8.407 1.00 0.00 N ATOM 525 CA GLU A 36 0.967 -2.971 -9.483 1.00 0.00 C ATOM 526 C GLU A 36 2.280 -2.430 -8.925 1.00 0.00 C ATOM 527 O GLU A 36 2.306 -1.390 -8.267 1.00 0.00 O ATOM 528 CB GLU A 36 0.279 -1.897 -10.328 1.00 0.00 C ATOM 529 CG GLU A 36 0.820 -1.797 -11.745 1.00 0.00 C ATOM 530 CD GLU A 36 1.972 -0.818 -11.862 1.00 0.00 C ATOM 531 OE1 GLU A 36 2.638 -0.560 -10.839 1.00 0.00 O ATOM 532 OE2 GLU A 36 2.206 -0.310 -12.979 1.00 0.00 O ATOM 0 H GLU A 36 -0.198 -2.671 -7.765 1.00 0.00 H new ATOM 0 HA GLU A 36 1.187 -3.833 -10.113 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.789 -2.109 -10.370 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.393 -0.931 -9.836 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.151 -2.782 -12.074 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.017 -1.490 -12.415 1.00 0.00 H new ATOM 539 N ASP A 37 3.368 -3.144 -9.192 1.00 0.00 N ATOM 540 CA ASP A 37 4.686 -2.737 -8.717 1.00 0.00 C ATOM 541 C ASP A 37 5.604 -2.398 -9.887 1.00 0.00 C ATOM 542 O ASP A 37 6.809 -2.647 -9.836 1.00 0.00 O ATOM 543 CB ASP A 37 5.310 -3.845 -7.867 1.00 0.00 C ATOM 544 CG ASP A 37 5.692 -5.060 -8.689 1.00 0.00 C ATOM 545 OD1 ASP A 37 4.826 -5.572 -9.430 1.00 0.00 O ATOM 546 OD2 ASP A 37 6.857 -5.498 -8.593 1.00 0.00 O ATOM 0 H ASP A 37 3.364 -4.008 -9.735 1.00 0.00 H new ATOM 0 HA ASP A 37 4.564 -1.844 -8.103 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.196 -3.457 -7.364 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.606 -4.143 -7.090 1.00 0.00 H new ATOM 551 N SER A 38 5.027 -1.830 -10.941 1.00 0.00 N ATOM 552 CA SER A 38 5.792 -1.461 -12.126 1.00 0.00 C ATOM 553 C SER A 38 6.777 -0.340 -11.810 1.00 0.00 C ATOM 554 O SER A 38 7.894 -0.317 -12.323 1.00 0.00 O ATOM 555 CB SER A 38 4.852 -1.027 -13.252 1.00 0.00 C ATOM 556 OG SER A 38 5.464 -1.191 -14.520 1.00 0.00 O ATOM 0 H SER A 38 4.032 -1.615 -10.998 1.00 0.00 H new ATOM 0 HA SER A 38 6.356 -2.336 -12.450 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.934 -1.613 -13.209 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.571 0.017 -13.113 1.00 0.00 H new ATOM 0 HG SER A 38 4.842 -0.908 -15.222 1.00 0.00 H new ATOM 562 N ASN A 39 6.352 0.590 -10.960 1.00 0.00 N ATOM 563 CA ASN A 39 7.195 1.715 -10.574 1.00 0.00 C ATOM 564 C ASN A 39 8.146 1.322 -9.447 1.00 0.00 C ATOM 565 O ASN A 39 8.156 0.175 -9.004 1.00 0.00 O ATOM 566 CB ASN A 39 6.331 2.900 -10.138 1.00 0.00 C ATOM 567 CG ASN A 39 5.809 3.700 -11.316 1.00 0.00 C ATOM 568 OD1 ASN A 39 5.532 3.149 -12.381 1.00 0.00 O ATOM 569 ND2 ASN A 39 5.674 5.008 -11.129 1.00 0.00 N ATOM 0 H ASN A 39 5.429 0.586 -10.526 1.00 0.00 H new ATOM 0 HA ASN A 39 7.789 2.006 -11.441 1.00 0.00 H new ATOM 0 HB2 ASN A 39 5.490 2.535 -9.549 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.915 3.553 -9.489 1.00 0.00 H new ATOM 0 HD21 ASN A 39 5.328 5.598 -11.886 1.00 0.00 H new ATOM 0 HD22 ASN A 39 5.916 5.422 -10.229 1.00 0.00 H new ATOM 576 N GLU A 40 8.942 2.284 -8.990 1.00 0.00 N ATOM 577 CA GLU A 40 9.896 2.037 -7.915 1.00 0.00 C ATOM 578 C GLU A 40 9.646 2.978 -6.739 1.00 0.00 C ATOM 579 O GLU A 40 9.648 2.557 -5.582 1.00 0.00 O ATOM 580 CB GLU A 40 11.328 2.209 -8.425 1.00 0.00 C ATOM 581 CG GLU A 40 12.369 2.232 -7.319 1.00 0.00 C ATOM 582 CD GLU A 40 12.759 0.841 -6.856 1.00 0.00 C ATOM 583 OE1 GLU A 40 11.995 0.242 -6.070 1.00 0.00 O ATOM 584 OE2 GLU A 40 13.827 0.352 -7.279 1.00 0.00 O ATOM 0 H GLU A 40 8.945 3.240 -9.347 1.00 0.00 H new ATOM 0 HA GLU A 40 9.761 1.011 -7.572 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.560 1.396 -9.114 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.393 3.137 -8.993 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.257 2.756 -7.672 1.00 0.00 H new ATOM 0 HG3 GLU A 40 11.981 2.798 -6.472 1.00 0.00 H new ATOM 591 N ASP A 41 9.432 4.253 -7.045 1.00 0.00 N ATOM 592 CA ASP A 41 9.181 5.254 -6.015 1.00 0.00 C ATOM 593 C ASP A 41 7.809 5.047 -5.379 1.00 0.00 C ATOM 594 O ASP A 41 7.684 4.990 -4.156 1.00 0.00 O ATOM 595 CB ASP A 41 9.275 6.661 -6.608 1.00 0.00 C ATOM 596 CG ASP A 41 10.667 6.985 -7.112 1.00 0.00 C ATOM 597 OD1 ASP A 41 11.619 6.930 -6.305 1.00 0.00 O ATOM 598 OD2 ASP A 41 10.805 7.292 -8.314 1.00 0.00 O ATOM 0 H ASP A 41 9.427 4.618 -7.998 1.00 0.00 H new ATOM 0 HA ASP A 41 9.941 5.143 -5.241 1.00 0.00 H new ATOM 0 HB2 ASP A 41 8.564 6.754 -7.429 1.00 0.00 H new ATOM 0 HB3 ASP A 41 8.987 7.391 -5.852 1.00 0.00 H new ATOM 603 N TRP A 42 6.785 4.937 -6.218 1.00 0.00 N ATOM 604 CA TRP A 42 5.423 4.737 -5.737 1.00 0.00 C ATOM 605 C TRP A 42 4.844 3.431 -6.269 1.00 0.00 C ATOM 606 O TRP A 42 5.082 3.058 -7.417 1.00 0.00 O ATOM 607 CB TRP A 42 4.535 5.911 -6.157 1.00 0.00 C ATOM 608 CG TRP A 42 4.835 7.178 -5.414 1.00 0.00 C ATOM 609 CD1 TRP A 42 6.065 7.732 -5.203 1.00 0.00 C ATOM 610 CD2 TRP A 42 3.888 8.046 -4.784 1.00 0.00 C ATOM 611 NE1 TRP A 42 5.939 8.893 -4.479 1.00 0.00 N ATOM 612 CE2 TRP A 42 4.614 9.108 -4.210 1.00 0.00 C ATOM 613 CE3 TRP A 42 2.497 8.032 -4.651 1.00 0.00 C ATOM 614 CZ2 TRP A 42 3.994 10.143 -3.514 1.00 0.00 C ATOM 615 CZ3 TRP A 42 1.883 9.059 -3.959 1.00 0.00 C ATOM 616 CH2 TRP A 42 2.631 10.103 -3.399 1.00 0.00 C ATOM 0 H TRP A 42 6.872 4.983 -7.233 1.00 0.00 H new ATOM 0 HA TRP A 42 5.453 4.683 -4.649 1.00 0.00 H new ATOM 0 HB2 TRP A 42 4.659 6.087 -7.226 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.491 5.643 -5.997 1.00 0.00 H new ATOM 0 HD1 TRP A 42 6.999 7.319 -5.553 1.00 0.00 H new ATOM 0 HE1 TRP A 42 6.708 9.497 -4.189 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.912 7.233 -5.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.568 10.948 -3.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.809 9.057 -3.848 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.122 10.892 -2.866 1.00 0.00 H new ATOM 627 N TRP A 43 4.084 2.740 -5.427 1.00 0.00 N ATOM 628 CA TRP A 43 3.471 1.474 -5.813 1.00 0.00 C ATOM 629 C TRP A 43 1.963 1.507 -5.586 1.00 0.00 C ATOM 630 O TRP A 43 1.467 2.273 -4.759 1.00 0.00 O ATOM 631 CB TRP A 43 4.093 0.321 -5.024 1.00 0.00 C ATOM 632 CG TRP A 43 5.535 0.084 -5.356 1.00 0.00 C ATOM 633 CD1 TRP A 43 6.146 0.302 -6.558 1.00 0.00 C ATOM 634 CD2 TRP A 43 6.545 -0.420 -4.476 1.00 0.00 C ATOM 635 NE1 TRP A 43 7.475 -0.035 -6.477 1.00 0.00 N ATOM 636 CE2 TRP A 43 7.746 -0.480 -5.211 1.00 0.00 C ATOM 637 CE3 TRP A 43 6.554 -0.825 -3.138 1.00 0.00 C ATOM 638 CZ2 TRP A 43 8.939 -0.930 -4.651 1.00 0.00 C ATOM 639 CZ3 TRP A 43 7.738 -1.271 -2.585 1.00 0.00 C ATOM 640 CH2 TRP A 43 8.918 -1.319 -3.340 1.00 0.00 C ATOM 0 H TRP A 43 3.877 3.035 -4.473 1.00 0.00 H new ATOM 0 HA TRP A 43 3.656 1.319 -6.876 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.003 0.529 -3.958 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.528 -0.590 -5.220 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.656 0.683 -7.442 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.151 0.035 -7.238 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.651 -0.790 -2.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 9.849 -0.970 -5.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.755 -1.588 -1.553 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.829 -1.670 -2.877 1.00 0.00 H new ATOM 651 N LYS A 44 1.240 0.673 -6.324 1.00 0.00 N ATOM 652 CA LYS A 44 -0.212 0.605 -6.203 1.00 0.00 C ATOM 653 C LYS A 44 -0.633 -0.616 -5.391 1.00 0.00 C ATOM 654 O LYS A 44 0.026 -1.654 -5.426 1.00 0.00 O ATOM 655 CB LYS A 44 -0.859 0.558 -7.589 1.00 0.00 C ATOM 656 CG LYS A 44 -2.358 0.315 -7.552 1.00 0.00 C ATOM 657 CD LYS A 44 -3.052 0.937 -8.752 1.00 0.00 C ATOM 658 CE LYS A 44 -4.563 0.793 -8.658 1.00 0.00 C ATOM 659 NZ LYS A 44 -5.024 -0.541 -9.133 1.00 0.00 N ATOM 0 H LYS A 44 1.636 0.034 -7.013 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.551 1.500 -5.682 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.664 1.499 -8.104 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.386 -0.230 -8.175 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.554 -0.757 -7.532 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.773 0.731 -6.634 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.789 1.993 -8.819 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.696 0.462 -9.666 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.878 0.939 -7.625 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.040 1.574 -9.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.059 -0.599 -9.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.746 -0.671 -10.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.589 -1.286 -8.552 1.00 0.00 H new ATOM 673 N GLY A 45 -1.737 -0.484 -4.662 1.00 0.00 N ATOM 674 CA GLY A 45 -2.228 -1.585 -3.854 1.00 0.00 C ATOM 675 C GLY A 45 -3.734 -1.554 -3.685 1.00 0.00 C ATOM 676 O GLY A 45 -4.434 -0.851 -4.415 1.00 0.00 O ATOM 0 H GLY A 45 -2.300 0.365 -4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.937 -2.528 -4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.755 -1.551 -2.873 1.00 0.00 H new ATOM 680 N LYS A 46 -4.236 -2.319 -2.721 1.00 0.00 N ATOM 681 CA LYS A 46 -5.669 -2.377 -2.458 1.00 0.00 C ATOM 682 C LYS A 46 -5.946 -2.417 -0.959 1.00 0.00 C ATOM 683 O LYS A 46 -5.117 -2.886 -0.178 1.00 0.00 O ATOM 684 CB LYS A 46 -6.283 -3.606 -3.133 1.00 0.00 C ATOM 685 CG LYS A 46 -7.785 -3.720 -2.939 1.00 0.00 C ATOM 686 CD LYS A 46 -8.429 -4.538 -4.045 1.00 0.00 C ATOM 687 CE LYS A 46 -8.446 -6.020 -3.704 1.00 0.00 C ATOM 688 NZ LYS A 46 -8.424 -6.871 -4.926 1.00 0.00 N ATOM 0 H LYS A 46 -3.671 -2.908 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.125 -1.477 -2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.065 -3.571 -4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.805 -4.503 -2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.994 -4.182 -1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.227 -2.724 -2.918 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.449 -4.190 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.885 -4.384 -4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.585 -6.259 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.337 -6.248 -3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.436 -7.874 -4.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.259 -6.662 -5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.561 -6.672 -5.472 1.00 0.00 H new ATOM 702 N ILE A 47 -7.115 -1.923 -0.564 1.00 0.00 N ATOM 703 CA ILE A 47 -7.500 -1.905 0.841 1.00 0.00 C ATOM 704 C ILE A 47 -8.971 -2.269 1.012 1.00 0.00 C ATOM 705 O ILE A 47 -9.744 -2.234 0.055 1.00 0.00 O ATOM 706 CB ILE A 47 -7.247 -0.526 1.477 1.00 0.00 C ATOM 707 CG1 ILE A 47 -5.774 -0.136 1.333 1.00 0.00 C ATOM 708 CG2 ILE A 47 -7.657 -0.534 2.942 1.00 0.00 C ATOM 709 CD1 ILE A 47 -5.450 1.225 1.907 1.00 0.00 C ATOM 0 H ILE A 47 -7.811 -1.530 -1.197 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.883 -2.647 1.347 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.853 0.215 0.955 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.158 -0.886 1.829 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.505 -0.149 0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.472 0.448 3.377 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.718 -0.772 3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.076 -1.284 3.478 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.389 1.435 1.770 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.040 1.986 1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.687 1.237 2.971 1.00 0.00 H new ATOM 721 N GLN A 48 -9.351 -2.616 2.238 1.00 0.00 N ATOM 722 CA GLN A 48 -10.730 -2.985 2.534 1.00 0.00 C ATOM 723 C GLN A 48 -11.704 -2.190 1.671 1.00 0.00 C ATOM 724 O GLN A 48 -12.337 -2.737 0.767 1.00 0.00 O ATOM 725 CB GLN A 48 -11.036 -2.752 4.015 1.00 0.00 C ATOM 726 CG GLN A 48 -10.245 -3.654 4.949 1.00 0.00 C ATOM 727 CD GLN A 48 -10.782 -5.071 4.983 1.00 0.00 C ATOM 728 OE1 GLN A 48 -10.395 -5.914 4.173 1.00 0.00 O ATOM 729 NE2 GLN A 48 -11.679 -5.342 5.925 1.00 0.00 N ATOM 0 H GLN A 48 -8.723 -2.649 3.041 1.00 0.00 H new ATOM 0 HA GLN A 48 -10.852 -4.044 2.307 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.824 -1.712 4.262 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -12.101 -2.910 4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.202 -3.672 4.634 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -10.267 -3.237 5.956 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -11.971 -4.613 6.576 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -12.075 -6.279 5.997 1.00 0.00 H new ATOM 738 N ASP A 49 -11.819 -0.897 1.954 1.00 0.00 N ATOM 739 CA ASP A 49 -12.715 -0.026 1.203 1.00 0.00 C ATOM 740 C ASP A 49 -11.949 1.138 0.584 1.00 0.00 C ATOM 741 O ASP A 49 -12.541 2.141 0.185 1.00 0.00 O ATOM 742 CB ASP A 49 -13.826 0.503 2.111 1.00 0.00 C ATOM 743 CG ASP A 49 -14.701 -0.606 2.662 1.00 0.00 C ATOM 744 OD1 ASP A 49 -15.211 -1.415 1.859 1.00 0.00 O ATOM 745 OD2 ASP A 49 -14.875 -0.665 3.897 1.00 0.00 O ATOM 0 H ASP A 49 -11.302 -0.429 2.699 1.00 0.00 H new ATOM 0 HA ASP A 49 -13.162 -0.611 0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -13.382 1.057 2.938 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -14.444 1.206 1.552 1.00 0.00 H new ATOM 750 N ARG A 50 -10.629 0.999 0.509 1.00 0.00 N ATOM 751 CA ARG A 50 -9.782 2.040 -0.059 1.00 0.00 C ATOM 752 C ARG A 50 -8.925 1.485 -1.193 1.00 0.00 C ATOM 753 O ARG A 50 -8.477 0.339 -1.142 1.00 0.00 O ATOM 754 CB ARG A 50 -8.886 2.645 1.024 1.00 0.00 C ATOM 755 CG ARG A 50 -9.534 3.792 1.781 1.00 0.00 C ATOM 756 CD ARG A 50 -10.451 3.284 2.883 1.00 0.00 C ATOM 757 NE ARG A 50 -9.720 2.998 4.114 1.00 0.00 N ATOM 758 CZ ARG A 50 -9.431 3.918 5.028 1.00 0.00 C ATOM 759 NH1 ARG A 50 -9.811 5.176 4.851 1.00 0.00 N ATOM 760 NH2 ARG A 50 -8.762 3.580 6.124 1.00 0.00 N ATOM 0 H ARG A 50 -10.123 0.175 0.835 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.428 2.819 -0.463 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.609 1.864 1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.964 3.000 0.564 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.761 4.427 2.213 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.104 4.411 1.088 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -11.223 4.027 3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.959 2.381 2.545 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.414 2.039 4.282 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.327 5.440 4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.588 5.880 5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.469 2.613 6.265 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.541 4.287 6.825 1.00 0.00 H new ATOM 774 N ILE A 51 -8.701 2.305 -2.214 1.00 0.00 N ATOM 775 CA ILE A 51 -7.898 1.896 -3.360 1.00 0.00 C ATOM 776 C ILE A 51 -7.205 3.094 -4.000 1.00 0.00 C ATOM 777 O ILE A 51 -7.642 4.234 -3.845 1.00 0.00 O ATOM 778 CB ILE A 51 -8.754 1.184 -4.423 1.00 0.00 C ATOM 779 CG1 ILE A 51 -9.524 0.021 -3.793 1.00 0.00 C ATOM 780 CG2 ILE A 51 -7.879 0.690 -5.565 1.00 0.00 C ATOM 781 CD1 ILE A 51 -10.527 -0.617 -4.729 1.00 0.00 C ATOM 0 H ILE A 51 -9.064 3.256 -2.271 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.146 1.201 -2.987 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.474 1.897 -4.826 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.814 -0.737 -3.462 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -10.045 0.379 -2.905 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.499 0.189 -6.308 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.372 1.537 -6.027 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.138 -0.010 -5.179 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.035 -1.433 -4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.259 0.128 -5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -10.010 -1.006 -5.606 1.00 0.00 H new ATOM 793 N GLY A 52 -6.121 2.827 -4.723 1.00 0.00 N ATOM 794 CA GLY A 52 -5.386 3.893 -5.379 1.00 0.00 C ATOM 795 C GLY A 52 -3.885 3.722 -5.256 1.00 0.00 C ATOM 796 O GLY A 52 -3.406 2.685 -4.795 1.00 0.00 O ATOM 0 H GLY A 52 -5.739 1.892 -4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.660 3.924 -6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.676 4.850 -4.946 1.00 0.00 H new ATOM 800 N PHE A 53 -3.139 4.740 -5.671 1.00 0.00 N ATOM 801 CA PHE A 53 -1.683 4.697 -5.609 1.00 0.00 C ATOM 802 C PHE A 53 -1.181 5.201 -4.258 1.00 0.00 C ATOM 803 O PHE A 53 -1.917 5.849 -3.513 1.00 0.00 O ATOM 804 CB PHE A 53 -1.077 5.536 -6.736 1.00 0.00 C ATOM 805 CG PHE A 53 -1.680 5.254 -8.083 1.00 0.00 C ATOM 806 CD1 PHE A 53 -1.294 4.139 -8.809 1.00 0.00 C ATOM 807 CD2 PHE A 53 -2.632 6.104 -8.622 1.00 0.00 C ATOM 808 CE1 PHE A 53 -1.847 3.878 -10.049 1.00 0.00 C ATOM 809 CE2 PHE A 53 -3.188 5.848 -9.861 1.00 0.00 C ATOM 810 CZ PHE A 53 -2.795 4.733 -10.575 1.00 0.00 C ATOM 0 H PHE A 53 -3.519 5.606 -6.054 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.370 3.660 -5.730 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.207 6.593 -6.502 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.004 5.349 -6.781 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.553 3.467 -8.402 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.943 6.977 -8.067 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.538 3.006 -10.606 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.929 6.519 -10.270 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.228 4.530 -11.543 1.00 0.00 H new ATOM 820 N PHE A 54 0.076 4.899 -3.950 1.00 0.00 N ATOM 821 CA PHE A 54 0.676 5.320 -2.690 1.00 0.00 C ATOM 822 C PHE A 54 2.194 5.171 -2.734 1.00 0.00 C ATOM 823 O PHE A 54 2.740 4.335 -3.454 1.00 0.00 O ATOM 824 CB PHE A 54 0.105 4.501 -1.530 1.00 0.00 C ATOM 825 CG PHE A 54 0.497 3.051 -1.570 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.668 2.620 -0.967 1.00 0.00 C ATOM 827 CD2 PHE A 54 -0.305 2.120 -2.210 1.00 0.00 C ATOM 828 CE1 PHE A 54 2.031 1.287 -1.003 1.00 0.00 C ATOM 829 CE2 PHE A 54 0.053 0.786 -2.249 1.00 0.00 C ATOM 830 CZ PHE A 54 1.223 0.368 -1.644 1.00 0.00 C ATOM 0 H PHE A 54 0.699 4.364 -4.556 1.00 0.00 H new ATOM 0 HA PHE A 54 0.436 6.372 -2.536 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.443 4.935 -0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.982 4.576 -1.543 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.304 3.333 -0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.221 2.441 -2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.946 0.964 -0.530 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.581 0.071 -2.752 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.505 -0.674 -1.672 1.00 0.00 H new ATOM 840 N PRO A 55 2.893 6.002 -1.946 1.00 0.00 N ATOM 841 CA PRO A 55 4.357 5.983 -1.877 1.00 0.00 C ATOM 842 C PRO A 55 4.888 4.729 -1.192 1.00 0.00 C ATOM 843 O PRO A 55 4.431 4.360 -0.110 1.00 0.00 O ATOM 844 CB PRO A 55 4.689 7.226 -1.048 1.00 0.00 C ATOM 845 CG PRO A 55 3.473 7.467 -0.222 1.00 0.00 C ATOM 846 CD PRO A 55 2.307 7.023 -1.062 1.00 0.00 C ATOM 0 HA PRO A 55 4.812 5.980 -2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.566 7.062 -0.422 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.909 8.081 -1.687 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.518 6.906 0.711 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.384 8.520 0.043 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.504 6.612 -0.450 1.00 0.00 H new ATOM 0 HD3 PRO A 55 1.883 7.851 -1.630 1.00 0.00 H new ATOM 854 N ALA A 56 5.857 4.077 -1.828 1.00 0.00 N ATOM 855 CA ALA A 56 6.452 2.866 -1.278 1.00 0.00 C ATOM 856 C ALA A 56 7.251 3.171 -0.015 1.00 0.00 C ATOM 857 O ALA A 56 7.626 2.265 0.727 1.00 0.00 O ATOM 858 CB ALA A 56 7.339 2.195 -2.317 1.00 0.00 C ATOM 0 H ALA A 56 6.246 4.368 -2.725 1.00 0.00 H new ATOM 0 HA ALA A 56 5.645 2.184 -1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.777 1.292 -1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.742 1.933 -3.190 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.134 2.879 -2.613 1.00 0.00 H new ATOM 864 N ASN A 57 7.508 4.454 0.221 1.00 0.00 N ATOM 865 CA ASN A 57 8.264 4.878 1.394 1.00 0.00 C ATOM 866 C ASN A 57 7.361 4.963 2.621 1.00 0.00 C ATOM 867 O ASN A 57 7.820 5.267 3.723 1.00 0.00 O ATOM 868 CB ASN A 57 8.924 6.234 1.138 1.00 0.00 C ATOM 869 CG ASN A 57 10.102 6.134 0.188 1.00 0.00 C ATOM 870 OD1 ASN A 57 10.721 5.077 0.059 1.00 0.00 O ATOM 871 ND2 ASN A 57 10.418 7.236 -0.482 1.00 0.00 N ATOM 0 H ASN A 57 7.204 5.217 -0.384 1.00 0.00 H new ATOM 0 HA ASN A 57 9.038 4.135 1.585 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.186 6.922 0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.260 6.656 2.085 1.00 0.00 H new ATOM 0 HD21 ASN A 57 11.202 7.229 -1.135 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.877 8.090 -0.344 1.00 0.00 H new ATOM 878 N PHE A 58 6.076 4.692 2.423 1.00 0.00 N ATOM 879 CA PHE A 58 5.108 4.738 3.513 1.00 0.00 C ATOM 880 C PHE A 58 4.684 3.330 3.924 1.00 0.00 C ATOM 881 O PHE A 58 3.706 3.151 4.650 1.00 0.00 O ATOM 882 CB PHE A 58 3.880 5.552 3.100 1.00 0.00 C ATOM 883 CG PHE A 58 4.019 7.023 3.366 1.00 0.00 C ATOM 884 CD1 PHE A 58 5.218 7.675 3.122 1.00 0.00 C ATOM 885 CD2 PHE A 58 2.952 7.755 3.861 1.00 0.00 C ATOM 886 CE1 PHE A 58 5.348 9.029 3.367 1.00 0.00 C ATOM 887 CE2 PHE A 58 3.077 9.110 4.107 1.00 0.00 C ATOM 888 CZ PHE A 58 4.276 9.747 3.859 1.00 0.00 C ATOM 0 H PHE A 58 5.680 4.438 1.518 1.00 0.00 H new ATOM 0 HA PHE A 58 5.584 5.220 4.367 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.693 5.399 2.037 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.008 5.175 3.634 1.00 0.00 H new ATOM 0 HD1 PHE A 58 6.060 7.119 2.736 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.012 7.262 4.057 1.00 0.00 H new ATOM 0 HE1 PHE A 58 6.288 9.525 3.174 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.237 9.669 4.493 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.376 10.805 4.049 1.00 0.00 H new ATOM 898 N VAL A 59 5.428 2.334 3.453 1.00 0.00 N ATOM 899 CA VAL A 59 5.131 0.942 3.771 1.00 0.00 C ATOM 900 C VAL A 59 6.411 0.134 3.948 1.00 0.00 C ATOM 901 O VAL A 59 7.433 0.430 3.330 1.00 0.00 O ATOM 902 CB VAL A 59 4.270 0.288 2.674 1.00 0.00 C ATOM 903 CG1 VAL A 59 2.880 0.904 2.647 1.00 0.00 C ATOM 904 CG2 VAL A 59 4.947 0.418 1.318 1.00 0.00 C ATOM 0 H VAL A 59 6.240 2.465 2.850 1.00 0.00 H new ATOM 0 HA VAL A 59 4.574 0.942 4.708 1.00 0.00 H new ATOM 0 HB VAL A 59 4.166 -0.773 2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.287 0.429 1.866 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.396 0.753 3.612 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.959 1.972 2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.325 -0.049 0.555 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.084 1.473 1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.918 -0.076 1.347 1.00 0.00 H new ATOM 914 N GLN A 60 6.347 -0.888 4.795 1.00 0.00 N ATOM 915 CA GLN A 60 7.502 -1.740 5.053 1.00 0.00 C ATOM 916 C GLN A 60 7.242 -3.167 4.581 1.00 0.00 C ATOM 917 O GLN A 60 6.482 -3.908 5.203 1.00 0.00 O ATOM 918 CB GLN A 60 7.841 -1.737 6.545 1.00 0.00 C ATOM 919 CG GLN A 60 9.063 -2.572 6.892 1.00 0.00 C ATOM 920 CD GLN A 60 9.226 -2.775 8.385 1.00 0.00 C ATOM 921 OE1 GLN A 60 8.715 -3.742 8.951 1.00 0.00 O ATOM 922 NE2 GLN A 60 9.940 -1.863 9.033 1.00 0.00 N ATOM 0 H GLN A 60 5.508 -1.146 5.314 1.00 0.00 H new ATOM 0 HA GLN A 60 8.349 -1.341 4.494 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.009 -0.710 6.869 1.00 0.00 H new ATOM 0 HB3 GLN A 60 6.984 -2.112 7.105 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.985 -3.543 6.403 1.00 0.00 H new ATOM 0 HG3 GLN A 60 9.955 -2.086 6.496 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.346 -1.077 8.525 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.083 -1.948 10.039 1.00 0.00 H new ATOM 931 N ARG A 61 7.879 -3.545 3.477 1.00 0.00 N ATOM 932 CA ARG A 61 7.716 -4.882 2.921 1.00 0.00 C ATOM 933 C ARG A 61 7.746 -5.937 4.023 1.00 0.00 C ATOM 934 O ARG A 61 8.610 -5.908 4.901 1.00 0.00 O ATOM 935 CB ARG A 61 8.814 -5.169 1.895 1.00 0.00 C ATOM 936 CG ARG A 61 8.816 -6.602 1.390 1.00 0.00 C ATOM 937 CD ARG A 61 9.733 -6.768 0.188 1.00 0.00 C ATOM 938 NE ARG A 61 10.076 -8.167 -0.050 1.00 0.00 N ATOM 939 CZ ARG A 61 11.117 -8.556 -0.779 1.00 0.00 C ATOM 940 NH1 ARG A 61 11.912 -7.654 -1.337 1.00 0.00 N ATOM 941 NH2 ARG A 61 11.363 -9.848 -0.950 1.00 0.00 N ATOM 0 H ARG A 61 8.513 -2.944 2.950 1.00 0.00 H new ATOM 0 HA ARG A 61 6.746 -4.926 2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 61 8.693 -4.494 1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 61 9.784 -4.949 2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 61 9.137 -7.270 2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 61 7.802 -6.895 1.118 1.00 0.00 H new ATOM 0 HD2 ARG A 61 9.247 -6.358 -0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 61 10.645 -6.193 0.346 1.00 0.00 H new ATOM 0 HE ARG A 61 9.484 -8.886 0.366 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.725 -6.660 -1.207 1.00 0.00 H new ATOM 0 HH12 ARG A 61 12.711 -7.954 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.753 -10.544 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 61 12.162 -10.145 -1.510 1.00 0.00 H new ATOM 955 N LEU A 62 6.799 -6.867 3.972 1.00 0.00 N ATOM 956 CA LEU A 62 6.717 -7.931 4.966 1.00 0.00 C ATOM 957 C LEU A 62 7.151 -9.267 4.371 1.00 0.00 C ATOM 958 O LEU A 62 6.497 -9.800 3.474 1.00 0.00 O ATOM 959 CB LEU A 62 5.291 -8.041 5.508 1.00 0.00 C ATOM 960 CG LEU A 62 4.971 -7.184 6.733 1.00 0.00 C ATOM 961 CD1 LEU A 62 3.476 -7.193 7.015 1.00 0.00 C ATOM 962 CD2 LEU A 62 5.747 -7.676 7.946 1.00 0.00 C ATOM 0 H LEU A 62 6.077 -6.906 3.253 1.00 0.00 H new ATOM 0 HA LEU A 62 7.392 -7.682 5.785 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.599 -7.772 4.710 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.098 -9.084 5.759 1.00 0.00 H new ATOM 0 HG LEU A 62 5.275 -6.158 6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.267 -6.578 7.890 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.941 -6.793 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.147 -8.215 7.203 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.507 -7.054 8.808 1.00 0.00 H new ATOM 0 HD22 LEU A 62 5.475 -8.710 8.157 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.816 -7.617 7.743 1.00 0.00 H new