USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -0.106 USER MOD Set 1.2: A 29 THR OG1 : rot -135:sc= 1.12 USER MOD Set 1.3: A 31 THR OG1 : rot 180:sc= 1.05 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.316 K(o=0.32,f=-7.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.102) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.127 K(o=-0.13,f=-0.95) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 100:sc= -1.38 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -110:sc= -0.0688 USER MOD Single : A 44 TYR OH : rot 22:sc= 1.18 USER MOD Single : A 45 ASN : amide:sc= -4.52! K(o=-4.5!,f=-0.63) USER MOD Single : A 48 LYS NZ :NH3+ 152:sc= 0.571 (180deg=-0.183) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.449 1.153 2.836 1.00 0.00 N ATOM 61 CA VAL A 4 7.876 0.589 1.601 1.00 0.00 C ATOM 62 C VAL A 4 8.936 -0.154 0.786 1.00 0.00 C ATOM 63 O VAL A 4 10.115 0.199 0.793 1.00 0.00 O ATOM 64 CB VAL A 4 7.195 1.689 0.737 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.758 1.145 -0.608 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.000 2.271 1.471 1.00 0.00 C ATOM 0 HA VAL A 4 7.111 -0.128 1.898 1.00 0.00 H new ATOM 0 HB VAL A 4 7.929 2.475 0.563 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.286 1.940 -1.186 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.627 0.770 -1.149 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.046 0.333 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.533 3.039 0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.278 1.481 1.674 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.330 2.711 2.412 1.00 0.00 H new ATOM 76 N LYS A 5 8.505 -1.202 0.093 1.00 0.00 N ATOM 77 CA LYS A 5 9.401 -2.007 -0.714 1.00 0.00 C ATOM 78 C LYS A 5 9.271 -1.676 -2.200 1.00 0.00 C ATOM 79 O LYS A 5 9.409 -0.524 -2.611 1.00 0.00 O ATOM 80 CB LYS A 5 9.109 -3.496 -0.492 1.00 0.00 C ATOM 81 CG LYS A 5 9.812 -4.125 0.703 1.00 0.00 C ATOM 82 CD LYS A 5 11.328 -4.114 0.555 1.00 0.00 C ATOM 83 CE LYS A 5 12.011 -4.615 1.819 1.00 0.00 C ATOM 84 NZ LYS A 5 13.484 -4.690 1.652 1.00 0.00 N ATOM 0 H LYS A 5 7.533 -1.512 0.077 1.00 0.00 H new ATOM 0 HA LYS A 5 10.421 -1.780 -0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.034 -3.624 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.395 -4.043 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.534 -3.587 1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.469 -5.152 0.824 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.618 -4.739 -0.290 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.666 -3.102 0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.772 -3.951 2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.623 -5.600 2.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.916 -5.035 2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.713 -5.343 0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.857 -3.745 1.431 1.00 0.00 H new ATOM 98 N TYR A 6 9.027 -2.718 -2.992 1.00 0.00 N ATOM 99 CA TYR A 6 8.903 -2.609 -4.445 1.00 0.00 C ATOM 100 C TYR A 6 7.612 -1.907 -4.862 1.00 0.00 C ATOM 101 O TYR A 6 6.672 -1.788 -4.079 1.00 0.00 O ATOM 102 CB TYR A 6 8.982 -4.007 -5.071 1.00 0.00 C ATOM 103 CG TYR A 6 9.935 -4.932 -4.336 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.500 -5.707 -3.264 1.00 0.00 C ATOM 105 CD2 TYR A 6 11.277 -5.007 -4.689 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.368 -6.527 -2.574 1.00 0.00 C ATOM 107 CE2 TYR A 6 12.151 -5.828 -4.005 1.00 0.00 C ATOM 108 CZ TYR A 6 11.692 -6.585 -2.950 1.00 0.00 C ATOM 109 OH TYR A 6 12.565 -7.393 -2.259 1.00 0.00 O ATOM 0 H TYR A 6 8.909 -3.669 -2.642 1.00 0.00 H new ATOM 0 HA TYR A 6 9.728 -1.996 -4.809 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.987 -4.452 -5.080 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.300 -3.917 -6.110 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.462 -5.665 -2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.643 -4.412 -5.513 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.012 -7.120 -1.744 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.190 -5.876 -4.296 1.00 0.00 H new ATOM 0 HH TYR A 6 13.460 -7.320 -2.652 1.00 0.00 H new ATOM 119 N GLY A 7 7.592 -1.439 -6.100 1.00 0.00 N ATOM 120 CA GLY A 7 6.445 -0.733 -6.641 1.00 0.00 C ATOM 121 C GLY A 7 6.875 0.540 -7.331 1.00 0.00 C ATOM 122 O GLY A 7 8.008 0.633 -7.810 1.00 0.00 O ATOM 0 H GLY A 7 8.368 -1.538 -6.755 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.918 -1.374 -7.347 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.745 -0.499 -5.839 1.00 0.00 H new ATOM 126 N ASN A 8 5.990 1.518 -7.400 1.00 0.00 N ATOM 127 CA ASN A 8 6.322 2.779 -8.064 1.00 0.00 C ATOM 128 C ASN A 8 6.537 3.910 -7.056 1.00 0.00 C ATOM 129 O ASN A 8 6.566 5.087 -7.419 1.00 0.00 O ATOM 130 CB ASN A 8 5.240 3.145 -9.088 1.00 0.00 C ATOM 131 CG ASN A 8 3.961 3.668 -8.466 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.544 3.221 -7.396 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.303 4.592 -9.155 1.00 0.00 N ATOM 0 H ASN A 8 5.048 1.472 -7.013 1.00 0.00 H new ATOM 0 HA ASN A 8 7.265 2.641 -8.594 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.637 3.899 -9.768 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.008 2.265 -9.688 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.419 4.958 -8.802 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.682 4.937 -10.037 1.00 0.00 H new ATOM 184 N TYR A 13 7.174 6.330 3.619 1.00 0.00 N ATOM 185 CA TYR A 13 6.587 5.332 4.503 1.00 0.00 C ATOM 186 C TYR A 13 5.095 5.157 4.233 1.00 0.00 C ATOM 187 O TYR A 13 4.430 6.083 3.759 1.00 0.00 O ATOM 188 CB TYR A 13 6.842 5.673 5.965 1.00 0.00 C ATOM 189 CG TYR A 13 6.971 7.145 6.262 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.958 8.033 5.945 1.00 0.00 C ATOM 191 CD2 TYR A 13 8.106 7.632 6.889 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.070 9.376 6.248 1.00 0.00 C ATOM 193 CE2 TYR A 13 8.231 8.976 7.192 1.00 0.00 C ATOM 194 CZ TYR A 13 7.208 9.842 6.871 1.00 0.00 C ATOM 195 OH TYR A 13 7.319 11.176 7.180 1.00 0.00 O ATOM 0 HA TYR A 13 7.075 4.380 4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.028 5.267 6.565 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.755 5.171 6.286 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.067 7.671 5.454 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.905 6.952 7.145 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.270 10.057 5.998 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.123 9.344 7.676 1.00 0.00 H new ATOM 0 HH TYR A 13 8.181 11.340 7.617 1.00 0.00 H new ATOM 205 N CYS A 14 4.577 3.959 4.511 1.00 0.00 N ATOM 206 CA CYS A 14 3.167 3.653 4.274 1.00 0.00 C ATOM 207 C CYS A 14 2.251 4.713 4.876 1.00 0.00 C ATOM 208 O CYS A 14 2.415 5.109 6.033 1.00 0.00 O ATOM 209 CB CYS A 14 2.812 2.285 4.842 1.00 0.00 C ATOM 210 SG CYS A 14 3.696 0.892 4.062 1.00 0.00 S ATOM 0 H CYS A 14 5.115 3.185 4.901 1.00 0.00 H new ATOM 0 HA CYS A 14 3.015 3.646 3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.026 2.282 5.911 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.739 2.126 4.731 1.00 0.00 H new ATOM 215 N LYS A 15 1.294 5.171 4.081 1.00 0.00 N ATOM 216 CA LYS A 15 0.354 6.186 4.522 1.00 0.00 C ATOM 217 C LYS A 15 -0.874 5.524 5.131 1.00 0.00 C ATOM 218 O LYS A 15 -1.657 4.886 4.429 1.00 0.00 O ATOM 219 CB LYS A 15 -0.047 7.072 3.330 1.00 0.00 C ATOM 220 CG LYS A 15 -0.647 8.426 3.703 1.00 0.00 C ATOM 221 CD LYS A 15 -2.086 8.313 4.185 1.00 0.00 C ATOM 222 CE LYS A 15 -2.726 9.682 4.336 1.00 0.00 C ATOM 223 NZ LYS A 15 -1.960 10.560 5.266 1.00 0.00 N ATOM 0 H LYS A 15 1.150 4.852 3.123 1.00 0.00 H new ATOM 0 HA LYS A 15 0.824 6.811 5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.833 7.240 2.710 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.768 6.528 2.719 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.041 8.886 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.608 9.088 2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.663 7.715 3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.112 7.790 5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.792 10.160 3.359 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.745 9.566 4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.500 11.430 5.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.801 10.060 6.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.044 10.803 4.838 1.00 0.00 H new ATOM 237 N PHE A 16 -1.039 5.673 6.437 1.00 0.00 N ATOM 238 CA PHE A 16 -2.181 5.088 7.126 1.00 0.00 C ATOM 239 C PHE A 16 -3.032 6.185 7.751 1.00 0.00 C ATOM 240 O PHE A 16 -2.509 7.068 8.430 1.00 0.00 O ATOM 241 CB PHE A 16 -1.732 4.124 8.228 1.00 0.00 C ATOM 242 CG PHE A 16 -0.882 2.977 7.758 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.309 2.145 6.736 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.337 2.719 8.359 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.535 1.077 6.323 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.118 1.658 7.952 1.00 0.00 C ATOM 247 CZ PHE A 16 0.686 0.827 6.932 1.00 0.00 C ATOM 0 H PHE A 16 -0.400 6.192 7.039 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.763 4.535 6.389 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.175 4.686 8.978 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.617 3.723 8.722 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.258 2.333 6.256 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.682 3.358 9.159 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.881 0.436 5.525 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.069 1.475 8.430 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.294 -0.007 6.614 1.00 0.00 H new ATOM 257 N PRO A 17 -4.354 6.147 7.533 1.00 0.00 N ATOM 258 CA PRO A 17 -5.006 5.118 6.735 1.00 0.00 C ATOM 259 C PRO A 17 -5.101 5.485 5.254 1.00 0.00 C ATOM 260 O PRO A 17 -5.328 6.646 4.908 1.00 0.00 O ATOM 261 CB PRO A 17 -6.406 5.044 7.351 1.00 0.00 C ATOM 262 CG PRO A 17 -6.646 6.382 8.001 1.00 0.00 C ATOM 263 CD PRO A 17 -5.324 7.117 8.059 1.00 0.00 C ATOM 0 HA PRO A 17 -4.453 4.179 6.754 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.157 4.841 6.588 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.468 4.238 8.082 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.377 6.957 7.432 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.054 6.251 9.003 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.346 8.026 7.457 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.078 7.415 9.078 1.00 0.00 H new ATOM 271 N PHE A 18 -4.948 4.499 4.381 1.00 0.00 N ATOM 272 CA PHE A 18 -5.048 4.754 2.949 1.00 0.00 C ATOM 273 C PHE A 18 -6.416 4.316 2.446 1.00 0.00 C ATOM 274 O PHE A 18 -7.036 3.422 3.016 1.00 0.00 O ATOM 275 CB PHE A 18 -3.899 4.089 2.167 1.00 0.00 C ATOM 276 CG PHE A 18 -3.918 2.582 2.122 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.784 1.904 1.280 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.046 1.844 2.910 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.784 0.525 1.221 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.043 0.461 2.861 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.912 -0.203 2.014 1.00 0.00 C ATOM 0 H PHE A 18 -4.757 3.529 4.633 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.947 5.825 2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.917 4.464 1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.954 4.408 2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.470 2.463 0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.361 2.356 3.570 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.464 0.013 0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.362 -0.100 3.484 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.911 -1.282 1.971 1.00 0.00 H new ATOM 291 N LEU A 19 -6.898 4.976 1.409 1.00 0.00 N ATOM 292 CA LEU A 19 -8.217 4.681 0.868 1.00 0.00 C ATOM 293 C LEU A 19 -8.161 3.665 -0.270 1.00 0.00 C ATOM 294 O LEU A 19 -7.456 3.857 -1.264 1.00 0.00 O ATOM 295 CB LEU A 19 -8.871 5.971 0.377 1.00 0.00 C ATOM 296 CG LEU A 19 -10.358 5.856 0.049 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.162 5.560 1.306 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.847 7.128 -0.617 1.00 0.00 C ATOM 0 H LEU A 19 -6.398 5.720 0.923 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.810 4.241 1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.741 6.740 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.343 6.312 -0.514 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.500 5.027 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.219 5.482 1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.823 4.620 1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.021 6.366 2.026 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.908 7.034 -0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.694 7.972 0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.290 7.293 -1.539 1.00 0.00 H new ATOM 310 N PHE A 20 -8.936 2.601 -0.125 1.00 0.00 N ATOM 311 CA PHE A 20 -9.027 1.548 -1.130 1.00 0.00 C ATOM 312 C PHE A 20 -10.477 1.111 -1.252 1.00 0.00 C ATOM 313 O PHE A 20 -11.009 0.494 -0.330 1.00 0.00 O ATOM 314 CB PHE A 20 -8.191 0.337 -0.729 1.00 0.00 C ATOM 315 CG PHE A 20 -7.848 -0.575 -1.860 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.312 -0.102 -3.047 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.055 -1.928 -1.710 1.00 0.00 C ATOM 318 CE1 PHE A 20 -6.992 -0.985 -4.065 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.741 -2.813 -2.715 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.207 -2.343 -3.897 1.00 0.00 C ATOM 0 H PHE A 20 -9.522 2.441 0.695 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.654 1.939 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.268 0.685 -0.266 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.734 -0.230 0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.144 0.957 -3.179 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.472 -2.301 -0.786 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.575 -0.615 -4.990 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.912 -3.871 -2.579 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.957 -3.033 -4.690 1.00 0.00 H new ATOM 330 N ASN A 21 -11.115 1.436 -2.369 1.00 0.00 N ATOM 331 CA ASN A 21 -12.519 1.078 -2.592 1.00 0.00 C ATOM 332 C ASN A 21 -13.419 1.604 -1.472 1.00 0.00 C ATOM 333 O ASN A 21 -14.345 0.919 -1.036 1.00 0.00 O ATOM 334 CB ASN A 21 -12.689 -0.438 -2.723 1.00 0.00 C ATOM 335 CG ASN A 21 -12.232 -0.965 -4.069 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.054 -0.880 -4.420 1.00 0.00 O ATOM 337 ND2 ASN A 21 -13.160 -1.518 -4.834 1.00 0.00 N ATOM 0 H ASN A 21 -10.685 1.948 -3.139 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.822 1.549 -3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.123 -0.932 -1.933 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.737 -0.696 -2.574 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.910 -1.892 -5.749 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.125 -1.570 -4.508 1.00 0.00 H new ATOM 344 N GLY A 22 -13.147 2.822 -1.020 1.00 0.00 N ATOM 345 CA GLY A 22 -13.951 3.425 0.030 1.00 0.00 C ATOM 346 C GLY A 22 -13.594 2.965 1.435 1.00 0.00 C ATOM 347 O GLY A 22 -14.242 3.373 2.395 1.00 0.00 O ATOM 0 H GLY A 22 -12.383 3.405 -1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.843 4.508 -0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.001 3.199 -0.158 1.00 0.00 H new ATOM 351 N LYS A 23 -12.569 2.134 1.566 1.00 0.00 N ATOM 352 CA LYS A 23 -12.151 1.650 2.876 1.00 0.00 C ATOM 353 C LYS A 23 -10.755 2.150 3.224 1.00 0.00 C ATOM 354 O LYS A 23 -9.849 2.110 2.392 1.00 0.00 O ATOM 355 CB LYS A 23 -12.181 0.117 2.933 1.00 0.00 C ATOM 356 CG LYS A 23 -11.803 -0.440 4.298 1.00 0.00 C ATOM 357 CD LYS A 23 -11.756 -1.957 4.307 1.00 0.00 C ATOM 358 CE LYS A 23 -11.275 -2.475 5.653 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.137 -3.955 5.670 1.00 0.00 N ATOM 0 H LYS A 23 -12.014 1.782 0.786 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.857 2.042 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.180 -0.230 2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.497 -0.281 2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.830 -0.047 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.523 -0.096 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.747 -2.357 4.091 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.091 -2.309 3.518 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.314 -2.020 5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.976 -2.168 6.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.807 -4.262 6.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.059 -4.392 5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.449 -4.248 4.947 1.00 0.00 H new ATOM 373 N GLU A 24 -10.590 2.615 4.456 1.00 0.00 N ATOM 374 CA GLU A 24 -9.303 3.114 4.921 1.00 0.00 C ATOM 375 C GLU A 24 -8.553 2.018 5.674 1.00 0.00 C ATOM 376 O GLU A 24 -9.083 1.428 6.619 1.00 0.00 O ATOM 377 CB GLU A 24 -9.505 4.336 5.819 1.00 0.00 C ATOM 378 CG GLU A 24 -10.236 5.482 5.141 1.00 0.00 C ATOM 379 CD GLU A 24 -10.415 6.669 6.057 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.981 6.492 7.153 1.00 0.00 O ATOM 381 OE2 GLU A 24 -9.997 7.781 5.680 1.00 0.00 O ATOM 0 H GLU A 24 -11.334 2.657 5.153 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.708 3.411 4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.063 4.035 6.705 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.532 4.689 6.160 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.681 5.790 4.255 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.213 5.137 4.802 1.00 0.00 H new ATOM 388 N TYR A 25 -7.326 1.735 5.250 1.00 0.00 N ATOM 389 CA TYR A 25 -6.519 0.698 5.885 1.00 0.00 C ATOM 390 C TYR A 25 -5.409 1.293 6.729 1.00 0.00 C ATOM 391 O TYR A 25 -4.671 2.169 6.279 1.00 0.00 O ATOM 392 CB TYR A 25 -5.895 -0.232 4.843 1.00 0.00 C ATOM 393 CG TYR A 25 -6.892 -1.047 4.051 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.699 -0.444 3.103 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.017 -2.416 4.250 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.609 -1.177 2.363 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.928 -3.159 3.514 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.720 -2.533 2.573 1.00 0.00 C ATOM 399 OH TYR A 25 -9.627 -3.263 1.842 1.00 0.00 O ATOM 0 H TYR A 25 -6.869 2.208 4.471 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.192 0.130 6.527 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.302 0.365 4.151 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.208 -0.912 5.347 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.617 0.620 2.937 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.398 -2.907 4.986 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.228 -0.689 1.625 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.017 -4.223 3.677 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.581 -4.205 2.109 1.00 0.00 H new ATOM 409 N ASN A 26 -5.270 0.778 7.940 1.00 0.00 N ATOM 410 CA ASN A 26 -4.221 1.222 8.847 1.00 0.00 C ATOM 411 C ASN A 26 -3.117 0.183 8.889 1.00 0.00 C ATOM 412 O ASN A 26 -2.201 0.255 9.707 1.00 0.00 O ATOM 413 CB ASN A 26 -4.774 1.469 10.248 1.00 0.00 C ATOM 414 CG ASN A 26 -5.632 2.712 10.292 1.00 0.00 C ATOM 415 OD1 ASN A 26 -5.136 3.822 10.119 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.925 2.534 10.507 1.00 0.00 N ATOM 0 H ASN A 26 -5.873 0.048 8.320 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.817 2.165 8.479 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.362 0.608 10.565 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.949 1.569 10.954 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.553 3.337 10.534 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.294 1.593 10.646 1.00 0.00 H new ATOM 423 N SER A 27 -3.214 -0.777 7.984 1.00 0.00 N ATOM 424 CA SER A 27 -2.238 -1.842 7.870 1.00 0.00 C ATOM 425 C SER A 27 -2.106 -2.246 6.409 1.00 0.00 C ATOM 426 O SER A 27 -3.000 -1.974 5.606 1.00 0.00 O ATOM 427 CB SER A 27 -2.659 -3.042 8.724 1.00 0.00 C ATOM 428 OG SER A 27 -4.001 -3.419 8.446 1.00 0.00 O ATOM 0 H SER A 27 -3.975 -0.838 7.307 1.00 0.00 H new ATOM 0 HA SER A 27 -1.272 -1.490 8.233 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.993 -3.883 8.529 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.559 -2.794 9.781 1.00 0.00 H new ATOM 0 HG SER A 27 -4.247 -4.188 9.002 1.00 0.00 H new ATOM 434 N CYS A 28 -1.001 -2.878 6.060 1.00 0.00 N ATOM 435 CA CYS A 28 -0.784 -3.304 4.685 1.00 0.00 C ATOM 436 C CYS A 28 -1.625 -4.541 4.379 1.00 0.00 C ATOM 437 O CYS A 28 -1.629 -5.509 5.145 1.00 0.00 O ATOM 438 CB CYS A 28 0.705 -3.541 4.447 1.00 0.00 C ATOM 439 SG CYS A 28 1.722 -2.099 4.946 1.00 0.00 S ATOM 0 H CYS A 28 -0.243 -3.108 6.703 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.105 -2.520 3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.025 -4.421 5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.873 -3.755 3.392 1.00 0.00 H new ATOM 444 N THR A 29 -2.375 -4.477 3.283 1.00 0.00 N ATOM 445 CA THR A 29 -3.272 -5.558 2.900 1.00 0.00 C ATOM 446 C THR A 29 -2.902 -6.170 1.552 1.00 0.00 C ATOM 447 O THR A 29 -2.164 -5.571 0.779 1.00 0.00 O ATOM 448 CB THR A 29 -4.710 -5.017 2.851 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.629 -6.051 2.568 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.917 -3.937 1.805 1.00 0.00 C ATOM 0 H THR A 29 -2.378 -3.683 2.643 1.00 0.00 H new ATOM 0 HA THR A 29 -3.184 -6.349 3.644 1.00 0.00 H new ATOM 0 HB THR A 29 -4.881 -4.588 3.838 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.264 -5.747 1.886 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.954 -3.603 1.828 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.259 -3.094 2.017 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.686 -4.338 0.818 1.00 0.00 H new ATOM 458 N ASP A 30 -3.448 -7.358 1.271 1.00 0.00 N ATOM 459 CA ASP A 30 -3.201 -8.037 0.004 1.00 0.00 C ATOM 460 C ASP A 30 -4.428 -7.919 -0.888 1.00 0.00 C ATOM 461 O ASP A 30 -4.546 -8.609 -1.903 1.00 0.00 O ATOM 462 CB ASP A 30 -2.862 -9.513 0.196 1.00 0.00 C ATOM 463 CG ASP A 30 -2.604 -9.913 1.631 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.621 -9.438 2.226 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.404 -10.701 2.171 1.00 0.00 O ATOM 0 H ASP A 30 -4.063 -7.866 1.907 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.342 -7.554 -0.461 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.682 -10.115 -0.194 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.980 -9.751 -0.399 1.00 0.00 H new ATOM 470 N THR A 31 -5.352 -7.055 -0.480 1.00 0.00 N ATOM 471 CA THR A 31 -6.596 -6.836 -1.212 1.00 0.00 C ATOM 472 C THR A 31 -6.305 -6.327 -2.618 1.00 0.00 C ATOM 473 O THR A 31 -5.421 -5.491 -2.815 1.00 0.00 O ATOM 474 CB THR A 31 -7.473 -5.831 -0.458 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.657 -6.232 0.889 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.851 -5.638 -1.051 1.00 0.00 C ATOM 0 H THR A 31 -5.261 -6.489 0.364 1.00 0.00 H new ATOM 0 HA THR A 31 -7.127 -7.784 -1.292 1.00 0.00 H new ATOM 0 HB THR A 31 -6.929 -4.889 -0.535 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.218 -5.575 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.404 -4.911 -0.456 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.759 -5.275 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.384 -6.589 -1.050 1.00 0.00 H new ATOM 484 N GLY A 32 -7.043 -6.847 -3.588 1.00 0.00 N ATOM 485 CA GLY A 32 -6.851 -6.454 -4.966 1.00 0.00 C ATOM 486 C GLY A 32 -5.763 -7.270 -5.630 1.00 0.00 C ATOM 487 O GLY A 32 -5.794 -7.503 -6.839 1.00 0.00 O ATOM 0 H GLY A 32 -7.777 -7.540 -3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.785 -6.577 -5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.592 -5.396 -5.011 1.00 0.00 H new ATOM 491 N ARG A 33 -4.803 -7.714 -4.826 1.00 0.00 N ATOM 492 CA ARG A 33 -3.696 -8.518 -5.314 1.00 0.00 C ATOM 493 C ARG A 33 -4.133 -9.971 -5.451 1.00 0.00 C ATOM 494 O ARG A 33 -4.947 -10.457 -4.666 1.00 0.00 O ATOM 495 CB ARG A 33 -2.518 -8.430 -4.345 1.00 0.00 C ATOM 496 CG ARG A 33 -2.145 -7.012 -3.942 1.00 0.00 C ATOM 497 CD ARG A 33 -1.694 -6.168 -5.124 1.00 0.00 C ATOM 498 NE ARG A 33 -0.506 -6.711 -5.773 1.00 0.00 N ATOM 499 CZ ARG A 33 0.235 -6.029 -6.643 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.004 -4.740 -6.860 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.213 -6.639 -7.289 1.00 0.00 N ATOM 0 H ARG A 33 -4.773 -7.526 -3.824 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.388 -8.139 -6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.758 -8.999 -3.447 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.650 -8.906 -4.802 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.002 -6.536 -3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.347 -7.047 -3.200 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.504 -6.103 -5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.488 -5.153 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.228 -7.666 -5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.746 -4.265 -6.358 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.577 -4.225 -7.529 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.397 -7.628 -7.120 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.784 -6.121 -7.957 1.00 0.00 H new ATOM 515 N SER A 34 -3.602 -10.660 -6.445 1.00 0.00 N ATOM 516 CA SER A 34 -3.960 -12.053 -6.666 1.00 0.00 C ATOM 517 C SER A 34 -2.876 -13.001 -6.154 1.00 0.00 C ATOM 518 O SER A 34 -3.083 -14.215 -6.103 1.00 0.00 O ATOM 519 CB SER A 34 -4.203 -12.299 -8.152 1.00 0.00 C ATOM 520 OG SER A 34 -5.150 -11.380 -8.673 1.00 0.00 O ATOM 0 H SER A 34 -2.926 -10.283 -7.109 1.00 0.00 H new ATOM 0 HA SER A 34 -4.874 -12.255 -6.107 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.264 -12.207 -8.698 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.560 -13.318 -8.302 1.00 0.00 H new ATOM 0 HG SER A 34 -5.287 -11.557 -9.627 1.00 0.00 H new ATOM 526 N ASP A 35 -1.714 -12.454 -5.804 1.00 0.00 N ATOM 527 CA ASP A 35 -0.606 -13.269 -5.334 1.00 0.00 C ATOM 528 C ASP A 35 -0.321 -13.098 -3.847 1.00 0.00 C ATOM 529 O ASP A 35 0.769 -13.428 -3.378 1.00 0.00 O ATOM 530 CB ASP A 35 0.632 -12.944 -6.137 1.00 0.00 C ATOM 531 CG ASP A 35 0.585 -13.518 -7.531 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.505 -14.752 -7.662 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.615 -12.736 -8.499 1.00 0.00 O ATOM 0 H ASP A 35 -1.520 -11.453 -5.838 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.892 -14.311 -5.476 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.748 -11.862 -6.197 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.509 -13.330 -5.618 1.00 0.00 H new ATOM 538 N GLY A 36 -1.304 -12.604 -3.109 1.00 0.00 N ATOM 539 CA GLY A 36 -1.143 -12.420 -1.675 1.00 0.00 C ATOM 540 C GLY A 36 0.000 -11.491 -1.304 1.00 0.00 C ATOM 541 O GLY A 36 0.758 -11.769 -0.370 1.00 0.00 O ATOM 0 H GLY A 36 -2.214 -12.325 -3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.071 -12.024 -1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.976 -13.391 -1.209 1.00 0.00 H new ATOM 545 N PHE A 37 0.118 -10.386 -2.019 1.00 0.00 N ATOM 546 CA PHE A 37 1.159 -9.408 -1.745 1.00 0.00 C ATOM 547 C PHE A 37 0.583 -8.253 -0.945 1.00 0.00 C ATOM 548 O PHE A 37 -0.287 -7.526 -1.431 1.00 0.00 O ATOM 549 CB PHE A 37 1.767 -8.892 -3.052 1.00 0.00 C ATOM 550 CG PHE A 37 2.964 -9.667 -3.522 1.00 0.00 C ATOM 551 CD1 PHE A 37 4.134 -9.672 -2.780 1.00 0.00 C ATOM 552 CD2 PHE A 37 2.927 -10.379 -4.710 1.00 0.00 C ATOM 553 CE1 PHE A 37 5.244 -10.372 -3.214 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.033 -11.085 -5.148 1.00 0.00 C ATOM 555 CZ PHE A 37 5.194 -11.079 -4.400 1.00 0.00 C ATOM 0 H PHE A 37 -0.496 -10.142 -2.796 1.00 0.00 H new ATOM 0 HA PHE A 37 1.946 -9.888 -1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.004 -8.917 -3.830 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.053 -7.849 -2.920 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.179 -9.122 -1.851 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.023 -10.383 -5.301 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.150 -10.366 -2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.989 -11.640 -6.073 1.00 0.00 H new ATOM 0 HZ PHE A 37 6.061 -11.626 -4.741 1.00 0.00 H new ATOM 565 N LEU A 38 1.063 -8.080 0.279 1.00 0.00 N ATOM 566 CA LEU A 38 0.589 -7.015 1.128 1.00 0.00 C ATOM 567 C LEU A 38 1.232 -5.709 0.688 1.00 0.00 C ATOM 568 O LEU A 38 2.437 -5.640 0.439 1.00 0.00 O ATOM 569 CB LEU A 38 0.840 -7.328 2.618 1.00 0.00 C ATOM 570 CG LEU A 38 2.144 -8.059 2.994 1.00 0.00 C ATOM 571 CD1 LEU A 38 2.343 -8.007 4.501 1.00 0.00 C ATOM 572 CD2 LEU A 38 2.123 -9.517 2.550 1.00 0.00 C ATOM 0 H LEU A 38 1.782 -8.669 0.700 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.492 -6.917 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.815 -6.386 3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.005 -7.928 2.978 1.00 0.00 H new ATOM 0 HG LEU A 38 2.964 -7.555 2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.266 -8.524 4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.405 -6.968 4.824 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.501 -8.491 4.996 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.060 -9.997 2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.291 -10.032 3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.003 -9.566 1.468 1.00 0.00 H new ATOM 584 N TRP A 39 0.407 -4.685 0.538 1.00 0.00 N ATOM 585 CA TRP A 39 0.873 -3.396 0.059 1.00 0.00 C ATOM 586 C TRP A 39 0.274 -2.247 0.851 1.00 0.00 C ATOM 587 O TRP A 39 -0.622 -2.433 1.672 1.00 0.00 O ATOM 588 CB TRP A 39 0.517 -3.231 -1.434 1.00 0.00 C ATOM 589 CG TRP A 39 -0.959 -3.249 -1.715 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.752 -4.353 -1.845 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.822 -2.117 -1.905 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.047 -3.980 -2.088 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.116 -2.617 -2.133 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.635 -0.730 -1.899 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.204 -1.787 -2.356 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.722 0.093 -2.125 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.990 -0.440 -2.346 1.00 0.00 C ATOM 0 H TRP A 39 -0.592 -4.723 0.742 1.00 0.00 H new ATOM 0 HA TRP A 39 1.955 -3.368 0.191 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.934 -2.291 -1.795 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.994 -4.030 -2.001 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.407 -5.374 -1.767 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.833 -4.617 -2.215 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.656 -0.309 -1.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.189 -2.194 -2.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.587 1.164 -2.130 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.822 0.228 -2.513 1.00 0.00 H new ATOM 608 N CYS A 40 0.778 -1.052 0.575 1.00 0.00 N ATOM 609 CA CYS A 40 0.313 0.167 1.214 1.00 0.00 C ATOM 610 C CYS A 40 0.464 1.321 0.233 1.00 0.00 C ATOM 611 O CYS A 40 1.405 1.340 -0.560 1.00 0.00 O ATOM 612 CB CYS A 40 1.115 0.445 2.486 1.00 0.00 C ATOM 613 SG CYS A 40 2.890 0.751 2.200 1.00 0.00 S ATOM 0 H CYS A 40 1.525 -0.902 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.734 0.055 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.686 1.310 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.009 -0.404 3.162 1.00 0.00 H new ATOM 618 N SER A 41 -0.456 2.270 0.267 1.00 0.00 N ATOM 619 CA SER A 41 -0.394 3.401 -0.647 1.00 0.00 C ATOM 620 C SER A 41 0.516 4.495 -0.092 1.00 0.00 C ATOM 621 O SER A 41 0.625 4.659 1.126 1.00 0.00 O ATOM 622 CB SER A 41 -1.800 3.957 -0.885 1.00 0.00 C ATOM 623 OG SER A 41 -2.712 2.915 -1.192 1.00 0.00 O ATOM 0 H SER A 41 -1.248 2.282 0.910 1.00 0.00 H new ATOM 0 HA SER A 41 0.020 3.058 -1.595 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.139 4.492 0.002 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.777 4.678 -1.702 1.00 0.00 H new ATOM 0 HG SER A 41 -3.232 2.689 -0.393 1.00 0.00 H new ATOM 629 N THR A 42 1.156 5.248 -0.981 1.00 0.00 N ATOM 630 CA THR A 42 2.028 6.333 -0.559 1.00 0.00 C ATOM 631 C THR A 42 1.173 7.557 -0.262 1.00 0.00 C ATOM 632 O THR A 42 1.502 8.384 0.592 1.00 0.00 O ATOM 633 CB THR A 42 3.039 6.659 -1.658 1.00 0.00 C ATOM 634 OG1 THR A 42 3.728 5.492 -2.076 1.00 0.00 O ATOM 635 CG2 THR A 42 4.075 7.678 -1.239 1.00 0.00 C ATOM 0 H THR A 42 1.087 5.126 -1.991 1.00 0.00 H new ATOM 0 HA THR A 42 2.577 6.035 0.335 1.00 0.00 H new ATOM 0 HB THR A 42 2.448 7.079 -2.472 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.368 5.725 -2.781 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.760 7.862 -2.067 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.579 8.609 -0.964 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.634 7.298 -0.383 1.00 0.00 H new ATOM 643 N THR A 43 0.065 7.649 -0.977 1.00 0.00 N ATOM 644 CA THR A 43 -0.871 8.744 -0.819 1.00 0.00 C ATOM 645 C THR A 43 -2.124 8.255 -0.103 1.00 0.00 C ATOM 646 O THR A 43 -2.180 7.112 0.360 1.00 0.00 O ATOM 647 CB THR A 43 -1.233 9.294 -2.197 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.704 8.254 -3.036 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.075 9.956 -2.905 1.00 0.00 C ATOM 0 H THR A 43 -0.209 6.966 -1.683 1.00 0.00 H new ATOM 0 HA THR A 43 -0.415 9.534 -0.222 1.00 0.00 H new ATOM 0 HB THR A 43 -2.002 10.045 -2.015 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.043 8.075 -3.737 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.405 10.323 -3.877 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.288 10.791 -2.306 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.728 9.232 -3.044 1.00 0.00 H new ATOM 657 N TYR A 44 -3.138 9.108 -0.029 1.00 0.00 N ATOM 658 CA TYR A 44 -4.386 8.739 0.611 1.00 0.00 C ATOM 659 C TYR A 44 -5.299 8.051 -0.395 1.00 0.00 C ATOM 660 O TYR A 44 -5.793 6.951 -0.150 1.00 0.00 O ATOM 661 CB TYR A 44 -5.073 9.975 1.207 1.00 0.00 C ATOM 662 CG TYR A 44 -6.463 9.702 1.746 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.686 8.716 2.702 1.00 0.00 C ATOM 664 CD2 TYR A 44 -7.554 10.431 1.296 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.955 8.469 3.187 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.823 10.190 1.776 1.00 0.00 C ATOM 667 CZ TYR A 44 -9.019 9.211 2.720 1.00 0.00 C ATOM 668 OH TYR A 44 -10.286 8.973 3.195 1.00 0.00 O ATOM 0 H TYR A 44 -3.117 10.056 -0.404 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.173 8.046 1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.453 10.371 2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.136 10.749 0.442 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.854 8.135 3.070 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.406 11.203 0.555 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.113 7.699 3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.660 10.768 1.412 1.00 0.00 H new ATOM 0 HH TYR A 44 -10.230 8.534 4.069 1.00 0.00 H new ATOM 678 N ASN A 45 -5.509 8.695 -1.531 1.00 0.00 N ATOM 679 CA ASN A 45 -6.359 8.133 -2.569 1.00 0.00 C ATOM 680 C ASN A 45 -5.514 7.335 -3.560 1.00 0.00 C ATOM 681 O ASN A 45 -4.838 7.901 -4.413 1.00 0.00 O ATOM 682 CB ASN A 45 -7.118 9.257 -3.289 1.00 0.00 C ATOM 683 CG ASN A 45 -8.258 8.804 -4.148 1.00 0.00 C ATOM 684 OD1 ASN A 45 -9.090 9.619 -4.543 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.317 7.543 -4.493 1.00 0.00 N ATOM 0 H ASN A 45 -5.105 9.604 -1.758 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.085 7.460 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.500 9.953 -2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.413 9.811 -3.909 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.066 7.216 -5.103 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.614 6.887 -4.151 1.00 0.00 H new ATOM 692 N PHE A 46 -5.551 6.016 -3.441 1.00 0.00 N ATOM 693 CA PHE A 46 -4.777 5.140 -4.323 1.00 0.00 C ATOM 694 C PHE A 46 -5.374 5.079 -5.730 1.00 0.00 C ATOM 695 O PHE A 46 -4.653 4.898 -6.713 1.00 0.00 O ATOM 696 CB PHE A 46 -4.711 3.728 -3.732 1.00 0.00 C ATOM 697 CG PHE A 46 -4.022 2.732 -4.637 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.664 2.850 -4.918 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.731 1.699 -5.227 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.039 1.957 -5.766 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.108 0.803 -6.070 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.760 0.932 -6.343 1.00 0.00 C ATOM 0 H PHE A 46 -6.108 5.524 -2.743 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.773 5.557 -4.401 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.185 3.765 -2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.723 3.381 -3.525 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.093 3.649 -4.468 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.787 1.594 -5.024 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.985 2.061 -5.978 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.675 -0.000 -6.517 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.272 0.233 -7.006 1.00 0.00 H new ATOM 712 N GLU A 47 -6.693 5.199 -5.812 1.00 0.00 N ATOM 713 CA GLU A 47 -7.413 5.122 -7.081 1.00 0.00 C ATOM 714 C GLU A 47 -6.885 6.105 -8.132 1.00 0.00 C ATOM 715 O GLU A 47 -6.652 5.724 -9.279 1.00 0.00 O ATOM 716 CB GLU A 47 -8.899 5.378 -6.827 1.00 0.00 C ATOM 717 CG GLU A 47 -9.820 4.897 -7.936 1.00 0.00 C ATOM 718 CD GLU A 47 -11.275 4.931 -7.529 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.558 5.190 -6.342 1.00 0.00 O ATOM 720 OE2 GLU A 47 -12.136 4.683 -8.390 1.00 0.00 O ATOM 0 H GLU A 47 -7.295 5.352 -5.003 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.257 4.122 -7.486 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.185 4.888 -5.896 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.051 6.448 -6.684 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.678 5.520 -8.819 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.547 3.880 -8.216 1.00 0.00 H new ATOM 727 N LYS A 48 -6.728 7.370 -7.752 1.00 0.00 N ATOM 728 CA LYS A 48 -6.265 8.387 -8.700 1.00 0.00 C ATOM 729 C LYS A 48 -4.747 8.583 -8.693 1.00 0.00 C ATOM 730 O LYS A 48 -4.157 8.865 -9.736 1.00 0.00 O ATOM 731 CB LYS A 48 -6.954 9.738 -8.444 1.00 0.00 C ATOM 732 CG LYS A 48 -6.617 10.379 -7.104 1.00 0.00 C ATOM 733 CD LYS A 48 -7.106 11.821 -7.040 1.00 0.00 C ATOM 734 CE LYS A 48 -6.758 12.477 -5.713 1.00 0.00 C ATOM 735 NZ LYS A 48 -5.287 12.559 -5.490 1.00 0.00 N ATOM 0 H LYS A 48 -6.911 7.715 -6.810 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.539 8.011 -9.685 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.678 10.428 -9.241 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.033 9.597 -8.503 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.072 9.803 -6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.539 10.351 -6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.662 12.392 -7.855 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.186 11.845 -7.185 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.184 13.480 -5.684 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.215 11.912 -4.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.073 13.374 -4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.956 11.687 -5.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.803 12.674 -6.403 1.00 0.00 H new ATOM 749 N ASP A 49 -4.117 8.478 -7.528 1.00 0.00 N ATOM 750 CA ASP A 49 -2.673 8.696 -7.440 1.00 0.00 C ATOM 751 C ASP A 49 -1.886 7.518 -8.000 1.00 0.00 C ATOM 752 O ASP A 49 -0.974 7.700 -8.806 1.00 0.00 O ATOM 753 CB ASP A 49 -2.260 9.008 -6.001 1.00 0.00 C ATOM 754 CG ASP A 49 -2.778 10.357 -5.558 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.458 11.358 -6.221 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.516 10.418 -4.557 1.00 0.00 O ATOM 0 H ASP A 49 -4.571 8.248 -6.644 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.432 9.561 -8.058 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.642 8.234 -5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.173 8.990 -5.921 1.00 0.00 H new ATOM 761 N GLY A 50 -2.252 6.315 -7.595 1.00 0.00 N ATOM 762 CA GLY A 50 -1.583 5.132 -8.099 1.00 0.00 C ATOM 763 C GLY A 50 -0.252 4.818 -7.431 1.00 0.00 C ATOM 764 O GLY A 50 0.367 3.804 -7.761 1.00 0.00 O ATOM 0 H GLY A 50 -3.000 6.133 -6.926 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.246 4.276 -7.975 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.416 5.254 -9.169 1.00 0.00 H new ATOM 768 N LYS A 51 0.202 5.659 -6.503 1.00 0.00 N ATOM 769 CA LYS A 51 1.469 5.405 -5.821 1.00 0.00 C ATOM 770 C LYS A 51 1.285 4.358 -4.732 1.00 0.00 C ATOM 771 O LYS A 51 0.485 4.537 -3.810 1.00 0.00 O ATOM 772 CB LYS A 51 2.056 6.692 -5.235 1.00 0.00 C ATOM 773 CG LYS A 51 2.811 7.538 -6.246 1.00 0.00 C ATOM 774 CD LYS A 51 1.893 8.319 -7.176 1.00 0.00 C ATOM 775 CE LYS A 51 1.278 9.523 -6.475 1.00 0.00 C ATOM 776 NZ LYS A 51 0.580 10.434 -7.425 1.00 0.00 N ATOM 0 H LYS A 51 -0.280 6.509 -6.210 1.00 0.00 H new ATOM 0 HA LYS A 51 2.175 5.024 -6.559 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.249 7.287 -4.808 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.728 6.434 -4.417 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.459 8.235 -5.715 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.457 6.892 -6.841 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.456 8.653 -8.048 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.101 7.665 -7.540 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.572 9.179 -5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.059 10.075 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.178 11.238 -6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.258 10.784 -8.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.184 9.916 -7.905 1.00 0.00 H new ATOM 790 N TYR A 52 2.017 3.257 -4.861 1.00 0.00 N ATOM 791 CA TYR A 52 1.928 2.163 -3.917 1.00 0.00 C ATOM 792 C TYR A 52 3.272 1.467 -3.779 1.00 0.00 C ATOM 793 O TYR A 52 4.226 1.777 -4.492 1.00 0.00 O ATOM 794 CB TYR A 52 0.886 1.147 -4.405 1.00 0.00 C ATOM 795 CG TYR A 52 1.359 0.330 -5.593 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.350 0.860 -6.877 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.842 -0.961 -5.423 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.803 0.126 -7.956 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.298 -1.701 -6.494 1.00 0.00 C ATOM 800 CZ TYR A 52 2.276 -1.152 -7.760 1.00 0.00 C ATOM 801 OH TYR A 52 2.730 -1.882 -8.834 1.00 0.00 O ATOM 0 H TYR A 52 2.682 3.104 -5.619 1.00 0.00 H new ATOM 0 HA TYR A 52 1.634 2.565 -2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.634 0.473 -3.586 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.028 1.675 -4.676 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.982 1.863 -7.034 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.861 -1.394 -4.434 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.786 0.552 -8.948 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.670 -2.704 -6.343 1.00 0.00 H new ATOM 0 HH TYR A 52 3.031 -2.763 -8.527 1.00 0.00 H new ATOM 811 N GLY A 53 3.313 0.503 -2.887 1.00 0.00 N ATOM 812 CA GLY A 53 4.501 -0.274 -2.671 1.00 0.00 C ATOM 813 C GLY A 53 4.201 -1.467 -1.807 1.00 0.00 C ATOM 814 O GLY A 53 3.166 -1.503 -1.138 1.00 0.00 O ATOM 0 H GLY A 53 2.524 0.240 -2.296 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.906 -0.603 -3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.265 0.343 -2.197 1.00 0.00 H new ATOM 818 N PHE A 54 5.082 -2.450 -1.819 1.00 0.00 N ATOM 819 CA PHE A 54 4.867 -3.647 -1.028 1.00 0.00 C ATOM 820 C PHE A 54 5.309 -3.408 0.395 1.00 0.00 C ATOM 821 O PHE A 54 6.173 -2.573 0.654 1.00 0.00 O ATOM 822 CB PHE A 54 5.558 -4.845 -1.674 1.00 0.00 C ATOM 823 CG PHE A 54 4.959 -5.199 -3.014 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.771 -4.605 -3.431 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.573 -6.111 -3.855 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.214 -4.911 -4.655 1.00 0.00 C ATOM 827 CE2 PHE A 54 5.018 -6.421 -5.086 1.00 0.00 C ATOM 828 CZ PHE A 54 3.840 -5.819 -5.485 1.00 0.00 C ATOM 0 H PHE A 54 5.945 -2.444 -2.362 1.00 0.00 H new ATOM 0 HA PHE A 54 3.803 -3.883 -0.998 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.618 -4.626 -1.799 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.487 -5.705 -1.008 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.278 -3.893 -2.786 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.494 -6.585 -3.549 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.291 -4.442 -4.963 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.506 -7.134 -5.734 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.409 -6.059 -6.446 1.00 0.00 H new ATOM 838 N CYS A 55 4.674 -4.081 1.331 1.00 0.00 N ATOM 839 CA CYS A 55 4.982 -3.859 2.726 1.00 0.00 C ATOM 840 C CYS A 55 4.734 -5.098 3.575 1.00 0.00 C ATOM 841 O CYS A 55 3.609 -5.371 3.979 1.00 0.00 O ATOM 842 CB CYS A 55 4.122 -2.676 3.221 1.00 0.00 C ATOM 843 SG CYS A 55 3.646 -2.739 4.978 1.00 0.00 S ATOM 0 H CYS A 55 3.950 -4.778 1.154 1.00 0.00 H new ATOM 0 HA CYS A 55 6.043 -3.630 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.670 -1.751 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.215 -2.630 2.618 1.00 0.00 H new