USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 352 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 35 CYS SG : rot 140:sc= 1.09 USER MOD Set 1.2: A 38 CYS SG : rot -39:sc= -1.35 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 0.223 K(o=-0.26,f=-0.94) USER MOD Set 1.4: A 55 HIS : no HE2:sc= -0.22 K(o=-0.26,f=-1.9) USER MOD Set 2.1: A 44 SER OG : rot -160:sc= 0.139 USER MOD Set 2.2: A 47 THR OG1 : rot -84:sc= -0.537 USER MOD Set 3.1: A 6 CYS SG : rot -162:sc= 0.416 USER MOD Set 3.2: A 9 CYS SG : rot 132:sc= 0.51 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.197 K(o=2.4,f=1.3) USER MOD Set 3.4: A 25 THR OG1 : rot -67:sc= 1.32 USER MOD Set 3.5: A 26 HIS : no HD1:sc= 0 X(o=2.4,f=2.1) USER MOD Set 4.1: A 5 LYS NZ :NH3+ 148:sc= 0.127 (180deg=0) USER MOD Set 4.2: A 10 SER OG : rot -26:sc= 0.624 USER MOD Single : A 7 ASN : amide:sc= -0.185 X(o=-0.19,f=-0.017) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.672 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 24 GLN : amide:sc= -0.231 K(o=-0.23,f=-3.6!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -166:sc= -0.0772 (180deg=-0.378) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -75:sc= 0.818 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.755 15.868 6.161 1.00 0.00 N ATOM 57 CA LYS A 5 -1.422 15.595 6.732 1.00 0.00 C ATOM 58 C LYS A 5 -1.153 14.084 6.749 1.00 0.00 C ATOM 59 O LYS A 5 -2.093 13.292 6.842 1.00 0.00 O ATOM 60 CB LYS A 5 -1.360 16.195 8.165 1.00 0.00 C ATOM 61 CG LYS A 5 0.044 16.216 8.806 1.00 0.00 C ATOM 62 CD LYS A 5 0.063 16.885 10.201 1.00 0.00 C ATOM 63 CE LYS A 5 -0.669 16.063 11.274 1.00 0.00 C ATOM 64 NZ LYS A 5 -0.583 16.695 12.611 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.649 16.059 6.119 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.743 17.215 8.132 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.028 15.625 8.810 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.412 15.194 8.895 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.731 16.746 8.146 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.097 17.037 10.511 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.397 17.871 10.131 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.716 15.950 10.993 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.241 15.061 11.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.446 16.484 13.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.243 16.321 13.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.485 17.725 12.503 1.00 0.00 H new ATOM 78 N CYS A 6 0.142 13.698 6.673 1.00 0.00 N ATOM 79 CA CYS A 6 0.568 12.286 6.523 1.00 0.00 C ATOM 80 C CYS A 6 0.121 11.393 7.679 1.00 0.00 C ATOM 81 O CYS A 6 -0.229 10.244 7.441 1.00 0.00 O ATOM 82 CB CYS A 6 2.105 12.183 6.361 1.00 0.00 C ATOM 83 SG CYS A 6 2.687 10.466 6.192 1.00 0.00 S ATOM 0 H CYS A 6 0.921 14.356 6.714 1.00 0.00 H new ATOM 0 HA CYS A 6 0.074 11.925 5.621 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.412 12.753 5.484 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.588 12.641 7.224 1.00 0.00 H new ATOM 0 HG CYS A 6 3.963 10.414 6.436 1.00 0.00 H new ATOM 88 N ASN A 7 0.202 11.940 8.921 1.00 0.00 N ATOM 89 CA ASN A 7 -0.133 11.257 10.210 1.00 0.00 C ATOM 90 C ASN A 7 1.003 10.290 10.632 1.00 0.00 C ATOM 91 O ASN A 7 1.466 10.341 11.775 1.00 0.00 O ATOM 92 CB ASN A 7 -1.569 10.582 10.239 1.00 0.00 C ATOM 93 CG ASN A 7 -1.621 9.050 10.037 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.728 8.556 8.914 1.00 0.00 O ATOM 95 ND2 ASN A 7 -1.521 8.294 11.120 1.00 0.00 N ATOM 0 H ASN A 7 0.512 12.901 9.063 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.201 12.041 10.965 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.035 10.815 11.196 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.180 11.048 9.466 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.532 7.278 11.035 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.433 8.728 12.039 1.00 0.00 H new ATOM 102 N VAL A 8 1.444 9.428 9.688 1.00 0.00 N ATOM 103 CA VAL A 8 2.593 8.510 9.881 1.00 0.00 C ATOM 104 C VAL A 8 3.860 9.324 10.185 1.00 0.00 C ATOM 105 O VAL A 8 4.537 9.075 11.180 1.00 0.00 O ATOM 106 CB VAL A 8 2.817 7.605 8.609 1.00 0.00 C ATOM 107 CG1 VAL A 8 3.902 6.530 8.848 1.00 0.00 C ATOM 108 CG2 VAL A 8 1.486 6.957 8.161 1.00 0.00 C ATOM 0 H VAL A 8 1.012 9.348 8.767 1.00 0.00 H new ATOM 0 HA VAL A 8 2.374 7.854 10.724 1.00 0.00 H new ATOM 0 HB VAL A 8 3.176 8.250 7.807 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.024 5.929 7.947 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.847 7.015 9.091 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.601 5.887 9.675 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.661 6.336 7.282 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.092 6.340 8.968 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.766 7.738 7.916 1.00 0.00 H new ATOM 118 N CYS A 9 4.161 10.293 9.300 1.00 0.00 N ATOM 119 CA CYS A 9 5.232 11.282 9.538 1.00 0.00 C ATOM 120 C CYS A 9 4.698 12.387 10.444 1.00 0.00 C ATOM 121 O CYS A 9 5.340 12.762 11.422 1.00 0.00 O ATOM 122 CB CYS A 9 5.729 11.928 8.221 1.00 0.00 C ATOM 123 SG CYS A 9 6.384 10.782 6.983 1.00 0.00 S ATOM 0 H CYS A 9 3.676 10.413 8.411 1.00 0.00 H new ATOM 0 HA CYS A 9 6.069 10.759 10.001 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.903 12.482 7.775 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.505 12.654 8.464 1.00 0.00 H new ATOM 0 HG CYS A 9 5.854 11.044 5.825 1.00 0.00 H new ATOM 128 N SER A 10 3.514 12.922 10.037 1.00 0.00 N ATOM 129 CA SER A 10 2.844 14.078 10.661 1.00 0.00 C ATOM 130 C SER A 10 3.601 15.414 10.399 1.00 0.00 C ATOM 131 O SER A 10 3.158 16.478 10.829 1.00 0.00 O ATOM 132 CB SER A 10 2.608 13.835 12.185 1.00 0.00 C ATOM 133 OG SER A 10 1.902 14.901 12.799 1.00 0.00 O ATOM 0 H SER A 10 2.993 12.545 9.245 1.00 0.00 H new ATOM 0 HA SER A 10 1.869 14.179 10.185 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.051 12.908 12.320 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.569 13.705 12.683 1.00 0.00 H new ATOM 0 HG SER A 10 2.056 15.728 12.296 1.00 0.00 H new ATOM 139 N ARG A 11 4.740 15.354 9.682 1.00 0.00 N ATOM 140 CA ARG A 11 5.637 16.527 9.500 1.00 0.00 C ATOM 141 C ARG A 11 5.755 16.996 8.036 1.00 0.00 C ATOM 142 O ARG A 11 6.527 17.922 7.770 1.00 0.00 O ATOM 143 CB ARG A 11 7.053 16.169 10.021 1.00 0.00 C ATOM 144 CG ARG A 11 7.100 15.582 11.446 1.00 0.00 C ATOM 145 CD ARG A 11 8.528 15.203 11.868 1.00 0.00 C ATOM 146 NE ARG A 11 9.182 14.321 10.868 1.00 0.00 N ATOM 147 CZ ARG A 11 10.422 14.482 10.383 1.00 0.00 C ATOM 148 NH1 ARG A 11 11.203 15.452 10.826 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 10.877 13.662 9.453 1.00 0.00 N ATOM 0 H ARG A 11 5.067 14.507 9.216 1.00 0.00 H new ATOM 0 HA ARG A 11 5.193 17.348 10.064 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.504 15.452 9.335 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.670 17.067 9.995 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.695 16.309 12.150 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.462 14.700 11.496 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.121 16.108 11.998 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.500 14.699 12.834 1.00 0.00 H new ATOM 0 HE ARG A 11 8.644 13.527 10.521 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.865 16.090 11.546 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.144 15.562 10.448 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.286 12.908 9.105 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.820 13.783 9.083 1.00 0.00 H new ATOM 163 N THR A 12 4.989 16.407 7.095 1.00 0.00 N ATOM 164 CA THR A 12 5.218 16.688 5.655 1.00 0.00 C ATOM 165 C THR A 12 3.952 16.566 4.768 1.00 0.00 C ATOM 166 O THR A 12 3.073 15.715 4.990 1.00 0.00 O ATOM 167 CB THR A 12 6.350 15.775 5.070 1.00 0.00 C ATOM 168 OG1 THR A 12 6.717 16.218 3.749 1.00 0.00 O ATOM 169 CG2 THR A 12 5.936 14.299 5.007 1.00 0.00 C ATOM 0 H THR A 12 4.230 15.755 7.291 1.00 0.00 H new ATOM 0 HA THR A 12 5.524 17.734 5.625 1.00 0.00 H new ATOM 0 HB THR A 12 7.202 15.858 5.745 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.426 15.641 3.396 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.754 13.709 4.595 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.702 13.944 6.011 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.057 14.194 4.371 1.00 0.00 H new ATOM 177 N PHE A 13 3.908 17.506 3.811 1.00 0.00 N ATOM 178 CA PHE A 13 3.088 17.520 2.584 1.00 0.00 C ATOM 179 C PHE A 13 3.604 18.670 1.703 1.00 0.00 C ATOM 180 O PHE A 13 3.997 19.718 2.227 1.00 0.00 O ATOM 181 CB PHE A 13 1.540 17.664 2.801 1.00 0.00 C ATOM 182 CG PHE A 13 1.089 18.714 3.820 1.00 0.00 C ATOM 183 CD1 PHE A 13 0.914 20.046 3.448 1.00 0.00 C ATOM 184 CD2 PHE A 13 0.818 18.358 5.139 1.00 0.00 C ATOM 185 CE1 PHE A 13 0.492 20.986 4.364 1.00 0.00 C ATOM 186 CE2 PHE A 13 0.390 19.300 6.054 1.00 0.00 C ATOM 187 CZ PHE A 13 0.229 20.615 5.669 1.00 0.00 C ATOM 0 H PHE A 13 4.489 18.342 3.878 1.00 0.00 H new ATOM 0 HA PHE A 13 3.200 16.542 2.116 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.081 17.901 1.841 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.147 16.696 3.112 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.112 20.345 2.429 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.944 17.332 5.450 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.367 22.015 4.061 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.181 19.007 7.072 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.102 21.352 6.385 1.00 0.00 H new ATOM 197 N PHE A 14 3.591 18.480 0.379 1.00 0.00 N ATOM 198 CA PHE A 14 3.871 19.560 -0.584 1.00 0.00 C ATOM 199 C PHE A 14 2.575 20.381 -0.794 1.00 0.00 C ATOM 200 O PHE A 14 2.608 21.596 -1.004 1.00 0.00 O ATOM 201 CB PHE A 14 4.380 18.944 -1.919 1.00 0.00 C ATOM 202 CG PHE A 14 4.651 19.965 -3.029 1.00 0.00 C ATOM 203 CD1 PHE A 14 5.719 20.855 -2.930 1.00 0.00 C ATOM 204 CD2 PHE A 14 3.839 20.030 -4.166 1.00 0.00 C ATOM 205 CE1 PHE A 14 5.962 21.783 -3.927 1.00 0.00 C ATOM 206 CE2 PHE A 14 4.084 20.958 -5.160 1.00 0.00 C ATOM 207 CZ PHE A 14 5.149 21.834 -5.043 1.00 0.00 C ATOM 0 H PHE A 14 3.388 17.580 -0.057 1.00 0.00 H new ATOM 0 HA PHE A 14 4.648 20.225 -0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.297 18.389 -1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.643 18.225 -2.277 1.00 0.00 H new ATOM 0 HD1 PHE A 14 6.365 20.820 -2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.010 19.346 -4.268 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.790 22.470 -3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.444 21.000 -6.029 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.344 22.556 -5.822 1.00 0.00 H new ATOM 217 N SER A 15 1.450 19.663 -0.694 1.00 0.00 N ATOM 218 CA SER A 15 0.085 20.166 -0.930 1.00 0.00 C ATOM 219 C SER A 15 -0.904 19.059 -0.508 1.00 0.00 C ATOM 220 O SER A 15 -0.474 18.078 0.111 1.00 0.00 O ATOM 221 CB SER A 15 -0.091 20.557 -2.420 1.00 0.00 C ATOM 222 OG SER A 15 0.298 19.501 -3.282 1.00 0.00 O ATOM 0 H SER A 15 1.463 18.676 -0.436 1.00 0.00 H new ATOM 0 HA SER A 15 -0.106 21.064 -0.343 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.132 20.818 -2.609 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.504 21.444 -2.638 1.00 0.00 H new ATOM 0 HG SER A 15 0.174 19.777 -4.214 1.00 0.00 H new ATOM 228 N GLU A 16 -2.216 19.209 -0.798 1.00 0.00 N ATOM 229 CA GLU A 16 -3.178 18.109 -0.582 1.00 0.00 C ATOM 230 C GLU A 16 -2.865 16.969 -1.575 1.00 0.00 C ATOM 231 O GLU A 16 -2.824 15.803 -1.188 1.00 0.00 O ATOM 232 CB GLU A 16 -4.651 18.570 -0.736 1.00 0.00 C ATOM 233 CG GLU A 16 -5.687 17.426 -0.599 1.00 0.00 C ATOM 234 CD GLU A 16 -7.153 17.893 -0.639 1.00 0.00 C ATOM 235 OE1 GLU A 16 -7.619 18.324 -1.709 1.00 0.00 O ATOM 236 OE2 GLU A 16 -7.848 17.802 0.393 1.00 0.00 O1- ATOM 0 H GLU A 16 -2.625 20.064 -1.175 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.068 17.759 0.444 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.863 19.331 0.015 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.773 19.042 -1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.525 16.706 -1.401 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.510 16.902 0.340 1.00 0.00 H new ATOM 243 N ASN A 17 -2.579 17.352 -2.841 1.00 0.00 N ATOM 244 CA ASN A 17 -2.223 16.404 -3.929 1.00 0.00 C ATOM 245 C ASN A 17 -0.824 15.807 -3.655 1.00 0.00 C ATOM 246 O ASN A 17 -0.556 14.634 -3.928 1.00 0.00 O ATOM 247 CB ASN A 17 -2.230 17.154 -5.295 1.00 0.00 C ATOM 248 CG ASN A 17 -1.861 16.281 -6.510 1.00 0.00 C ATOM 249 OD1 ASN A 17 -2.172 15.091 -6.560 1.00 0.00 O ATOM 250 ND2 ASN A 17 -1.181 16.867 -7.489 1.00 0.00 N ATOM 0 H ASN A 17 -2.588 18.327 -3.140 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.953 15.595 -3.965 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.221 17.577 -5.457 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.532 17.989 -5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.903 16.329 -8.310 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.937 17.855 -7.420 1.00 0.00 H new ATOM 257 N GLY A 18 0.040 16.674 -3.112 1.00 0.00 N ATOM 258 CA GLY A 18 1.377 16.302 -2.656 1.00 0.00 C ATOM 259 C GLY A 18 1.340 15.209 -1.592 1.00 0.00 C ATOM 260 O GLY A 18 2.085 14.238 -1.677 1.00 0.00 O ATOM 0 H GLY A 18 -0.176 17.662 -2.977 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.967 15.959 -3.506 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.880 17.182 -2.254 1.00 0.00 H new ATOM 264 N LEU A 19 0.447 15.378 -0.600 1.00 0.00 N ATOM 265 CA LEU A 19 0.213 14.396 0.462 1.00 0.00 C ATOM 266 C LEU A 19 -0.386 13.086 -0.075 1.00 0.00 C ATOM 267 O LEU A 19 -0.033 12.021 0.407 1.00 0.00 O ATOM 268 CB LEU A 19 -0.705 15.028 1.541 1.00 0.00 C ATOM 269 CG LEU A 19 -0.652 14.395 2.980 1.00 0.00 C ATOM 270 CD1 LEU A 19 -1.596 13.185 3.147 1.00 0.00 C ATOM 271 CD2 LEU A 19 0.801 14.025 3.370 1.00 0.00 C ATOM 0 H LEU A 19 -0.136 16.211 -0.517 1.00 0.00 H new ATOM 0 HA LEU A 19 1.174 14.132 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.451 16.085 1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.734 14.975 1.185 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.014 15.161 3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.512 12.795 4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.624 13.497 2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.320 12.407 2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.810 13.589 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.197 13.303 2.656 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.420 14.922 3.360 1.00 0.00 H new ATOM 283 N ARG A 20 -1.313 13.197 -1.034 1.00 0.00 N ATOM 284 CA ARG A 20 -1.948 12.026 -1.701 1.00 0.00 C ATOM 285 C ARG A 20 -0.878 11.107 -2.333 1.00 0.00 C ATOM 286 O ARG A 20 -0.865 9.888 -2.099 1.00 0.00 O ATOM 287 CB ARG A 20 -2.944 12.510 -2.791 1.00 0.00 C ATOM 288 CG ARG A 20 -4.214 13.253 -2.272 1.00 0.00 C ATOM 289 CD ARG A 20 -5.422 12.327 -2.035 1.00 0.00 C ATOM 290 NE ARG A 20 -5.158 11.263 -1.049 1.00 0.00 N ATOM 291 CZ ARG A 20 -5.339 9.945 -1.249 1.00 0.00 C ATOM 292 NH1 ARG A 20 -5.675 9.476 -2.446 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -5.168 9.102 -0.240 1.00 0.00 N ATOM 0 H ARG A 20 -1.652 14.095 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.491 11.454 -0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.412 13.173 -3.473 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.265 11.646 -3.372 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.970 13.762 -1.340 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.493 14.022 -2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.268 12.925 -1.696 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.713 11.871 -2.982 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.808 11.551 -0.136 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.799 10.118 -3.229 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.809 8.474 -2.582 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.901 9.454 0.679 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.303 8.101 -0.383 1.00 0.00 H new ATOM 307 N GLU A 21 0.023 11.721 -3.120 1.00 0.00 N ATOM 308 CA GLU A 21 1.187 11.034 -3.707 1.00 0.00 C ATOM 309 C GLU A 21 2.105 10.467 -2.598 1.00 0.00 C ATOM 310 O GLU A 21 2.563 9.317 -2.675 1.00 0.00 O ATOM 311 CB GLU A 21 1.990 12.012 -4.608 1.00 0.00 C ATOM 312 CG GLU A 21 3.212 11.383 -5.333 1.00 0.00 C ATOM 313 CD GLU A 21 4.098 12.420 -6.042 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.812 12.779 -7.203 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.080 12.898 -5.433 1.00 0.00 O1- ATOM 0 H GLU A 21 -0.036 12.709 -3.367 1.00 0.00 H new ATOM 0 HA GLU A 21 0.823 10.206 -4.315 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.317 12.428 -5.357 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.338 12.844 -3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.814 10.836 -4.607 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.857 10.657 -6.065 1.00 0.00 H new ATOM 322 N HIS A 22 2.341 11.294 -1.562 1.00 0.00 N ATOM 323 CA HIS A 22 3.230 10.954 -0.440 1.00 0.00 C ATOM 324 C HIS A 22 2.648 9.830 0.441 1.00 0.00 C ATOM 325 O HIS A 22 3.401 9.108 1.098 1.00 0.00 O ATOM 326 CB HIS A 22 3.556 12.213 0.417 1.00 0.00 C ATOM 327 CG HIS A 22 4.385 11.911 1.632 1.00 0.00 C ATOM 328 ND1 HIS A 22 5.699 11.543 1.573 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.011 11.773 2.927 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.073 11.177 2.801 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.079 11.293 3.670 1.00 0.00 N ATOM 0 H HIS A 22 1.918 12.219 -1.481 1.00 0.00 H new ATOM 0 HA HIS A 22 4.159 10.581 -0.872 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.084 12.938 -0.203 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.623 12.681 0.730 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.288 11.547 0.741 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.031 12.002 3.320 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.063 10.829 3.055 1.00 0.00 H new ATOM 339 N LEU A 23 1.320 9.690 0.477 1.00 0.00 N ATOM 340 CA LEU A 23 0.659 8.722 1.362 1.00 0.00 C ATOM 341 C LEU A 23 1.074 7.277 1.012 1.00 0.00 C ATOM 342 O LEU A 23 1.274 6.445 1.902 1.00 0.00 O ATOM 343 CB LEU A 23 -0.879 8.874 1.314 1.00 0.00 C ATOM 344 CG LEU A 23 -1.615 8.197 2.508 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.316 8.940 3.835 1.00 0.00 C ATOM 346 CD2 LEU A 23 -3.128 8.080 2.255 1.00 0.00 C ATOM 0 H LEU A 23 0.678 10.236 -0.098 1.00 0.00 H new ATOM 0 HA LEU A 23 0.985 8.934 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.130 9.935 1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.248 8.446 0.382 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.230 7.181 2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.841 8.448 4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.244 8.921 4.029 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.653 9.974 3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.604 7.602 3.111 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.551 9.074 2.112 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.302 7.480 1.362 1.00 0.00 H new ATOM 358 N GLN A 24 1.294 7.032 -0.288 1.00 0.00 N ATOM 359 CA GLN A 24 1.609 5.704 -0.830 1.00 0.00 C ATOM 360 C GLN A 24 3.063 5.271 -0.543 1.00 0.00 C ATOM 361 O GLN A 24 3.384 4.088 -0.662 1.00 0.00 O ATOM 362 CB GLN A 24 1.328 5.700 -2.345 1.00 0.00 C ATOM 363 CG GLN A 24 -0.131 6.021 -2.720 1.00 0.00 C ATOM 364 CD GLN A 24 -1.167 4.926 -2.373 1.00 0.00 C ATOM 365 OE1 GLN A 24 -1.012 4.152 -1.431 1.00 0.00 O ATOM 366 NE2 GLN A 24 -2.240 4.861 -3.141 1.00 0.00 N ATOM 0 H GLN A 24 1.257 7.761 -1.001 1.00 0.00 H new ATOM 0 HA GLN A 24 0.971 4.976 -0.328 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.983 6.427 -2.826 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.588 4.721 -2.748 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.422 6.943 -2.217 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.178 6.214 -3.792 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.351 5.512 -3.918 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.957 4.160 -2.957 1.00 0.00 H new ATOM 375 N THR A 25 3.935 6.228 -0.138 1.00 0.00 N ATOM 376 CA THR A 25 5.370 5.959 0.132 1.00 0.00 C ATOM 377 C THR A 25 5.561 4.991 1.319 1.00 0.00 C ATOM 378 O THR A 25 6.636 4.412 1.485 1.00 0.00 O ATOM 379 CB THR A 25 6.166 7.278 0.406 1.00 0.00 C ATOM 380 OG1 THR A 25 5.726 7.895 1.623 1.00 0.00 O ATOM 381 CG2 THR A 25 6.019 8.284 -0.748 1.00 0.00 C ATOM 0 H THR A 25 3.666 7.201 0.010 1.00 0.00 H new ATOM 0 HA THR A 25 5.765 5.490 -0.769 1.00 0.00 H new ATOM 0 HB THR A 25 7.216 7.000 0.494 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.806 8.213 1.514 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.586 9.186 -0.519 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.399 7.840 -1.668 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.967 8.540 -0.876 1.00 0.00 H new ATOM 389 N HIS A 26 4.495 4.800 2.124 1.00 0.00 N ATOM 390 CA HIS A 26 4.539 3.960 3.337 1.00 0.00 C ATOM 391 C HIS A 26 3.976 2.554 3.061 1.00 0.00 C ATOM 392 O HIS A 26 4.116 1.659 3.905 1.00 0.00 O ATOM 393 CB HIS A 26 3.805 4.660 4.504 1.00 0.00 C ATOM 394 CG HIS A 26 4.451 5.962 4.895 1.00 0.00 C ATOM 395 ND1 HIS A 26 5.567 6.048 5.695 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.163 7.239 4.523 1.00 0.00 C ATOM 397 CE1 HIS A 26 5.914 7.330 5.783 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.095 8.100 5.094 1.00 0.00 N ATOM 0 H HIS A 26 3.583 5.223 1.951 1.00 0.00 H new ATOM 0 HA HIS A 26 5.580 3.830 3.632 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.769 4.844 4.219 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.785 3.995 5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.343 7.536 3.887 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.760 7.694 6.348 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.136 9.115 4.999 1.00 0.00 H new ATOM 501 N TYR A 33 3.873 -9.297 -4.129 1.00 0.00 N ATOM 502 CA TYR A 33 2.435 -9.395 -4.420 1.00 0.00 C ATOM 503 C TYR A 33 1.704 -10.025 -3.225 1.00 0.00 C ATOM 504 O TYR A 33 2.272 -10.863 -2.520 1.00 0.00 O ATOM 505 CB TYR A 33 2.174 -10.202 -5.728 1.00 0.00 C ATOM 506 CG TYR A 33 0.829 -9.849 -6.400 1.00 0.00 C ATOM 507 CD1 TYR A 33 0.682 -8.678 -7.152 1.00 0.00 C ATOM 508 CD2 TYR A 33 -0.290 -10.669 -6.271 1.00 0.00 C ATOM 509 CE1 TYR A 33 -0.528 -8.352 -7.741 1.00 0.00 C ATOM 510 CE2 TYR A 33 -1.496 -10.348 -6.859 1.00 0.00 C ATOM 511 CZ TYR A 33 -1.613 -9.194 -7.592 1.00 0.00 C ATOM 512 OH TYR A 33 -2.822 -8.873 -8.174 1.00 0.00 O ATOM 0 HA TYR A 33 2.044 -8.390 -4.580 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.985 -10.014 -6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.190 -11.268 -5.500 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.527 -8.017 -7.275 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.211 -11.580 -5.696 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.623 -7.442 -8.315 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.346 -11.004 -6.743 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.478 -9.572 -7.972 1.00 0.00 H new ATOM 522 N MET A 34 0.445 -9.609 -3.020 1.00 0.00 N ATOM 523 CA MET A 34 -0.439 -10.133 -1.966 1.00 0.00 C ATOM 524 C MET A 34 -1.454 -11.082 -2.622 1.00 0.00 C ATOM 525 O MET A 34 -2.009 -10.761 -3.675 1.00 0.00 O ATOM 526 CB MET A 34 -1.159 -8.952 -1.267 1.00 0.00 C ATOM 527 CG MET A 34 -2.106 -9.339 -0.121 1.00 0.00 C ATOM 528 SD MET A 34 -3.050 -7.939 0.527 1.00 0.00 S ATOM 529 CE MET A 34 -1.743 -6.814 1.027 1.00 0.00 C ATOM 0 H MET A 34 0.005 -8.887 -3.591 1.00 0.00 H new ATOM 0 HA MET A 34 0.132 -10.677 -1.213 1.00 0.00 H new ATOM 0 HB2 MET A 34 -0.404 -8.269 -0.876 1.00 0.00 H new ATOM 0 HB3 MET A 34 -1.729 -8.402 -2.016 1.00 0.00 H new ATOM 0 HG2 MET A 34 -2.798 -10.104 -0.473 1.00 0.00 H new ATOM 0 HG3 MET A 34 -1.525 -9.783 0.688 1.00 0.00 H new ATOM 0 HE1 MET A 34 -2.159 -6.032 1.661 1.00 0.00 H new ATOM 0 HE2 MET A 34 -0.982 -7.364 1.581 1.00 0.00 H new ATOM 0 HE3 MET A 34 -1.293 -6.363 0.143 1.00 0.00 H new ATOM 539 N CYS A 35 -1.714 -12.219 -1.978 1.00 0.00 N ATOM 540 CA CYS A 35 -2.518 -13.305 -2.553 1.00 0.00 C ATOM 541 C CYS A 35 -3.988 -12.902 -2.766 1.00 0.00 C ATOM 542 O CYS A 35 -4.570 -12.247 -1.890 1.00 0.00 O ATOM 543 CB CYS A 35 -2.450 -14.507 -1.617 1.00 0.00 C ATOM 544 SG CYS A 35 -3.292 -15.995 -2.202 1.00 0.00 S ATOM 0 H CYS A 35 -1.373 -12.417 -1.037 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.107 -13.546 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.402 -14.749 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.878 -14.222 -0.656 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.573 -17.040 -1.918 1.00 0.00 H new ATOM 549 N PRO A 36 -4.609 -13.287 -3.927 1.00 0.00 N ATOM 550 CA PRO A 36 -6.058 -13.087 -4.159 1.00 0.00 C ATOM 551 C PRO A 36 -6.922 -13.879 -3.152 1.00 0.00 C ATOM 552 O PRO A 36 -7.877 -13.338 -2.587 1.00 0.00 O ATOM 553 CB PRO A 36 -6.276 -13.609 -5.615 1.00 0.00 C ATOM 554 CG PRO A 36 -4.917 -13.577 -6.240 1.00 0.00 C ATOM 555 CD PRO A 36 -3.956 -13.894 -5.124 1.00 0.00 C ATOM 0 HA PRO A 36 -6.354 -12.046 -4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -6.688 -14.618 -5.616 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -6.977 -12.978 -6.161 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -4.838 -14.307 -7.046 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -4.707 -12.599 -6.674 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.818 -14.969 -5.005 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -2.971 -13.464 -5.307 1.00 0.00 H new ATOM 563 N ILE A 37 -6.562 -15.160 -2.932 1.00 0.00 N ATOM 564 CA ILE A 37 -7.394 -16.092 -2.168 1.00 0.00 C ATOM 565 C ILE A 37 -7.221 -15.939 -0.629 1.00 0.00 C ATOM 566 O ILE A 37 -8.207 -15.756 0.087 1.00 0.00 O ATOM 567 CB ILE A 37 -7.037 -17.566 -2.592 1.00 0.00 C ATOM 568 CG1 ILE A 37 -7.042 -17.734 -4.157 1.00 0.00 C ATOM 569 CG2 ILE A 37 -7.996 -18.582 -1.934 1.00 0.00 C ATOM 570 CD1 ILE A 37 -6.549 -19.089 -4.667 1.00 0.00 C ATOM 0 H ILE A 37 -5.694 -15.568 -3.278 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.435 -15.861 -2.395 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.027 -17.769 -2.237 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.057 -17.574 -4.520 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.421 -16.952 -4.593 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.726 -19.591 -2.245 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.921 -18.504 -0.849 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.019 -18.369 -2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -6.591 -19.105 -5.756 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -5.521 -19.248 -4.341 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.183 -19.881 -4.268 1.00 0.00 H new ATOM 582 N CYS A 38 -5.965 -16.021 -0.121 1.00 0.00 N ATOM 583 CA CYS A 38 -5.709 -15.990 1.347 1.00 0.00 C ATOM 584 C CYS A 38 -4.844 -14.796 1.813 1.00 0.00 C ATOM 585 O CYS A 38 -4.555 -14.675 3.005 1.00 0.00 O ATOM 586 CB CYS A 38 -5.061 -17.320 1.783 1.00 0.00 C ATOM 587 SG CYS A 38 -3.308 -17.515 1.328 1.00 0.00 S ATOM 0 H CYS A 38 -5.125 -16.108 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.678 -15.857 1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.151 -17.412 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.627 -18.142 1.345 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.111 -17.024 0.141 1.00 0.00 H new ATOM 592 N GLY A 39 -4.421 -13.929 0.879 1.00 0.00 N ATOM 593 CA GLY A 39 -3.686 -12.687 1.193 1.00 0.00 C ATOM 594 C GLY A 39 -2.264 -12.841 1.752 1.00 0.00 C ATOM 595 O GLY A 39 -1.712 -11.883 2.301 1.00 0.00 O ATOM 0 H GLY A 39 -4.578 -14.068 -0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.630 -12.088 0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.274 -12.119 1.914 1.00 0.00 H new ATOM 599 N GLU A 40 -1.669 -14.040 1.607 1.00 0.00 N ATOM 600 CA GLU A 40 -0.239 -14.263 1.879 1.00 0.00 C ATOM 601 C GLU A 40 0.630 -13.473 0.891 1.00 0.00 C ATOM 602 O GLU A 40 0.292 -13.354 -0.289 1.00 0.00 O ATOM 603 CB GLU A 40 0.079 -15.774 1.827 1.00 0.00 C ATOM 604 CG GLU A 40 -0.553 -16.574 2.981 1.00 0.00 C ATOM 605 CD GLU A 40 -0.015 -16.164 4.374 1.00 0.00 C ATOM 606 OE1 GLU A 40 1.048 -16.675 4.795 1.00 0.00 O ATOM 607 OE2 GLU A 40 -0.642 -15.317 5.047 1.00 0.00 O1- ATOM 0 H GLU A 40 -2.164 -14.877 1.299 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.008 -13.901 2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.274 -16.179 0.879 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.160 -15.911 1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.634 -16.436 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.365 -17.636 2.824 1.00 0.00 H new ATOM 614 N ARG A 41 1.762 -12.962 1.384 1.00 0.00 N ATOM 615 CA ARG A 41 2.619 -12.010 0.647 1.00 0.00 C ATOM 616 C ARG A 41 3.943 -12.684 0.275 1.00 0.00 C ATOM 617 O ARG A 41 4.584 -13.326 1.114 1.00 0.00 O ATOM 618 CB ARG A 41 2.870 -10.697 1.461 1.00 0.00 C ATOM 619 CG ARG A 41 3.509 -10.860 2.869 1.00 0.00 C ATOM 620 CD ARG A 41 2.507 -11.336 3.941 1.00 0.00 C ATOM 621 NE ARG A 41 3.171 -11.651 5.219 1.00 0.00 N ATOM 622 CZ ARG A 41 2.787 -12.598 6.091 1.00 0.00 C ATOM 623 NH1 ARG A 41 1.708 -13.345 5.854 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 3.498 -12.809 7.192 1.00 0.00 N ATOM 0 H ARG A 41 2.118 -13.195 2.311 1.00 0.00 H new ATOM 0 HA ARG A 41 2.096 -11.722 -0.265 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.514 -10.047 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.917 -10.181 1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.331 -11.573 2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.937 -9.907 3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.756 -10.563 4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.981 -12.219 3.579 1.00 0.00 H new ATOM 0 HE ARG A 41 3.995 -11.101 5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.164 -13.200 5.003 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.426 -14.061 6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.333 -12.253 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.209 -13.527 7.856 1.00 0.00 H new ATOM 638 N PHE A 42 4.337 -12.543 -0.999 1.00 0.00 N ATOM 639 CA PHE A 42 5.538 -13.183 -1.564 1.00 0.00 C ATOM 640 C PHE A 42 6.385 -12.131 -2.305 1.00 0.00 C ATOM 641 O PHE A 42 5.828 -11.162 -2.806 1.00 0.00 O ATOM 642 CB PHE A 42 5.117 -14.358 -2.495 1.00 0.00 C ATOM 643 CG PHE A 42 4.704 -15.618 -1.726 1.00 0.00 C ATOM 644 CD1 PHE A 42 3.436 -15.738 -1.160 1.00 0.00 C ATOM 645 CD2 PHE A 42 5.608 -16.662 -1.536 1.00 0.00 C ATOM 646 CE1 PHE A 42 3.088 -16.853 -0.436 1.00 0.00 C ATOM 647 CE2 PHE A 42 5.252 -17.787 -0.812 1.00 0.00 C ATOM 648 CZ PHE A 42 3.994 -17.880 -0.262 1.00 0.00 C ATOM 0 H PHE A 42 3.826 -11.975 -1.675 1.00 0.00 H new ATOM 0 HA PHE A 42 6.153 -13.599 -0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 42 4.287 -14.036 -3.124 1.00 0.00 H new ATOM 0 HB3 PHE A 42 5.946 -14.601 -3.160 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.717 -14.943 -1.292 1.00 0.00 H new ATOM 0 HD2 PHE A 42 6.599 -16.592 -1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 42 2.102 -16.926 -0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.961 -18.591 -0.679 1.00 0.00 H new ATOM 0 HZ PHE A 42 3.716 -18.756 0.305 1.00 0.00 H new ATOM 658 N PRO A 43 7.747 -12.325 -2.410 1.00 0.00 N ATOM 659 CA PRO A 43 8.688 -11.285 -2.925 1.00 0.00 C ATOM 660 C PRO A 43 8.563 -10.958 -4.429 1.00 0.00 C ATOM 661 O PRO A 43 9.374 -10.178 -4.949 1.00 0.00 O ATOM 662 CB PRO A 43 10.077 -11.890 -2.614 1.00 0.00 C ATOM 663 CG PRO A 43 9.853 -13.368 -2.628 1.00 0.00 C ATOM 664 CD PRO A 43 8.482 -13.569 -2.036 1.00 0.00 C ATOM 0 HA PRO A 43 8.482 -10.323 -2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.815 -11.593 -3.359 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.449 -11.554 -1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.905 -13.764 -3.642 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.613 -13.886 -2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.997 -14.457 -2.442 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.528 -13.697 -0.954 1.00 0.00 H new ATOM 672 N SER A 44 7.586 -11.558 -5.130 1.00 0.00 N ATOM 673 CA SER A 44 7.281 -11.207 -6.532 1.00 0.00 C ATOM 674 C SER A 44 5.887 -11.685 -6.945 1.00 0.00 C ATOM 675 O SER A 44 5.239 -12.477 -6.245 1.00 0.00 O ATOM 676 CB SER A 44 8.341 -11.806 -7.495 1.00 0.00 C ATOM 677 OG SER A 44 8.485 -13.208 -7.299 1.00 0.00 O ATOM 0 H SER A 44 6.990 -12.292 -4.748 1.00 0.00 H new ATOM 0 HA SER A 44 7.306 -10.119 -6.601 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.050 -11.609 -8.527 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.300 -11.314 -7.335 1.00 0.00 H new ATOM 0 HG SER A 44 9.345 -13.503 -7.665 1.00 0.00 H new ATOM 683 N LEU A 45 5.465 -11.204 -8.125 1.00 0.00 N ATOM 684 CA LEU A 45 4.291 -11.712 -8.857 1.00 0.00 C ATOM 685 C LEU A 45 4.812 -12.870 -9.751 1.00 0.00 C ATOM 686 O LEU A 45 4.834 -12.790 -10.985 1.00 0.00 O ATOM 687 CB LEU A 45 3.627 -10.551 -9.685 1.00 0.00 C ATOM 688 CG LEU A 45 2.103 -10.681 -10.042 1.00 0.00 C ATOM 689 CD1 LEU A 45 1.594 -9.408 -10.764 1.00 0.00 C ATOM 690 CD2 LEU A 45 1.792 -11.929 -10.890 1.00 0.00 C ATOM 0 H LEU A 45 5.937 -10.438 -8.606 1.00 0.00 H new ATOM 0 HA LEU A 45 3.511 -12.082 -8.192 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.762 -9.624 -9.128 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.181 -10.446 -10.618 1.00 0.00 H new ATOM 0 HG LEU A 45 1.575 -10.794 -9.095 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.536 -9.522 -11.001 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.729 -8.543 -10.115 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.158 -9.262 -11.685 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.724 -11.966 -11.106 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.350 -11.881 -11.825 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.082 -12.824 -10.340 1.00 0.00 H new ATOM 702 N LEU A 46 5.314 -13.902 -9.071 1.00 0.00 N ATOM 703 CA LEU A 46 5.940 -15.085 -9.677 1.00 0.00 C ATOM 704 C LEU A 46 5.955 -16.171 -8.612 1.00 0.00 C ATOM 705 O LEU A 46 5.414 -17.259 -8.802 1.00 0.00 O ATOM 706 CB LEU A 46 7.393 -14.751 -10.144 1.00 0.00 C ATOM 707 CG LEU A 46 8.262 -15.943 -10.672 1.00 0.00 C ATOM 708 CD1 LEU A 46 7.613 -16.623 -11.901 1.00 0.00 C ATOM 709 CD2 LEU A 46 9.701 -15.473 -10.996 1.00 0.00 C ATOM 0 H LEU A 46 5.297 -13.942 -8.052 1.00 0.00 H new ATOM 0 HA LEU A 46 5.385 -15.414 -10.556 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.331 -14.001 -10.933 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.920 -14.292 -9.308 1.00 0.00 H new ATOM 0 HG LEU A 46 8.315 -16.688 -9.878 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.245 -17.445 -12.238 1.00 0.00 H new ATOM 0 HD12 LEU A 46 6.631 -17.009 -11.627 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.505 -15.895 -12.705 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.286 -16.317 -11.361 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.667 -14.697 -11.761 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.165 -15.073 -10.094 1.00 0.00 H new ATOM 721 N THR A 47 6.551 -15.818 -7.464 1.00 0.00 N ATOM 722 CA THR A 47 6.475 -16.610 -6.235 1.00 0.00 C ATOM 723 C THR A 47 5.020 -16.708 -5.744 1.00 0.00 C ATOM 724 O THR A 47 4.578 -17.770 -5.297 1.00 0.00 O ATOM 725 CB THR A 47 7.388 -15.983 -5.138 1.00 0.00 C ATOM 726 OG1 THR A 47 7.115 -14.571 -5.043 1.00 0.00 O ATOM 727 CG2 THR A 47 8.881 -16.184 -5.433 1.00 0.00 C ATOM 0 H THR A 47 7.104 -14.966 -7.365 1.00 0.00 H new ATOM 0 HA THR A 47 6.828 -17.619 -6.445 1.00 0.00 H new ATOM 0 HB THR A 47 7.164 -16.488 -4.199 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.636 -14.091 -5.720 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.473 -15.729 -4.639 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.101 -17.250 -5.484 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.130 -15.716 -6.385 1.00 0.00 H new ATOM 735 N LEU A 48 4.278 -15.585 -5.844 1.00 0.00 N ATOM 736 CA LEU A 48 2.841 -15.552 -5.520 1.00 0.00 C ATOM 737 C LEU A 48 2.046 -16.469 -6.479 1.00 0.00 C ATOM 738 O LEU A 48 1.127 -17.168 -6.046 1.00 0.00 O ATOM 739 CB LEU A 48 2.321 -14.075 -5.553 1.00 0.00 C ATOM 740 CG LEU A 48 0.980 -13.761 -4.792 1.00 0.00 C ATOM 741 CD1 LEU A 48 -0.275 -14.269 -5.539 1.00 0.00 C ATOM 742 CD2 LEU A 48 1.023 -14.302 -3.351 1.00 0.00 C ATOM 0 H LEU A 48 4.655 -14.687 -6.148 1.00 0.00 H new ATOM 0 HA LEU A 48 2.690 -15.936 -4.511 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.100 -13.435 -5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.191 -13.787 -6.596 1.00 0.00 H new ATOM 0 HG LEU A 48 0.895 -12.675 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -1.166 -14.022 -4.963 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.333 -13.794 -6.518 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.212 -15.350 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.084 -14.071 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.168 -15.382 -3.372 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.848 -13.836 -2.812 1.00 0.00 H new ATOM 754 N THR A 49 2.435 -16.474 -7.762 1.00 0.00 N ATOM 755 CA THR A 49 1.763 -17.262 -8.811 1.00 0.00 C ATOM 756 C THR A 49 1.946 -18.783 -8.578 1.00 0.00 C ATOM 757 O THR A 49 1.003 -19.571 -8.749 1.00 0.00 O ATOM 758 CB THR A 49 2.319 -16.858 -10.210 1.00 0.00 C ATOM 759 OG1 THR A 49 2.222 -15.431 -10.350 1.00 0.00 O ATOM 760 CG2 THR A 49 1.572 -17.546 -11.367 1.00 0.00 C ATOM 0 H THR A 49 3.227 -15.930 -8.105 1.00 0.00 H new ATOM 0 HA THR A 49 0.695 -17.047 -8.770 1.00 0.00 H new ATOM 0 HB THR A 49 3.357 -17.185 -10.265 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.571 -15.164 -11.226 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.001 -17.228 -12.317 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.667 -18.627 -11.270 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.518 -17.270 -11.335 1.00 0.00 H new ATOM 768 N GLU A 50 3.164 -19.167 -8.166 1.00 0.00 N ATOM 769 CA GLU A 50 3.500 -20.554 -7.793 1.00 0.00 C ATOM 770 C GLU A 50 2.689 -21.001 -6.563 1.00 0.00 C ATOM 771 O GLU A 50 2.135 -22.106 -6.541 1.00 0.00 O ATOM 772 CB GLU A 50 5.021 -20.668 -7.529 1.00 0.00 C ATOM 773 CG GLU A 50 5.892 -20.386 -8.769 1.00 0.00 C ATOM 774 CD GLU A 50 7.390 -20.299 -8.446 1.00 0.00 C ATOM 775 OE1 GLU A 50 7.814 -19.281 -7.868 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 8.149 -21.237 -8.766 1.00 0.00 O ATOM 0 H GLU A 50 3.949 -18.522 -8.081 1.00 0.00 H new ATOM 0 HA GLU A 50 3.238 -21.217 -8.617 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.296 -19.971 -6.738 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.242 -21.670 -7.162 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.730 -21.173 -9.506 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.570 -19.450 -9.226 1.00 0.00 H new ATOM 783 N HIS A 51 2.617 -20.113 -5.567 1.00 0.00 N ATOM 784 CA HIS A 51 1.800 -20.306 -4.353 1.00 0.00 C ATOM 785 C HIS A 51 0.299 -20.471 -4.706 1.00 0.00 C ATOM 786 O HIS A 51 -0.409 -21.282 -4.094 1.00 0.00 O ATOM 787 CB HIS A 51 2.036 -19.088 -3.406 1.00 0.00 C ATOM 788 CG HIS A 51 1.000 -18.879 -2.336 1.00 0.00 C ATOM 789 ND1 HIS A 51 1.000 -19.514 -1.119 1.00 0.00 N ATOM 790 CD2 HIS A 51 -0.084 -18.067 -2.332 1.00 0.00 C ATOM 791 CE1 HIS A 51 -0.066 -19.082 -0.436 1.00 0.00 C ATOM 792 NE2 HIS A 51 -0.766 -18.201 -1.131 1.00 0.00 N ATOM 0 H HIS A 51 3.127 -19.230 -5.576 1.00 0.00 H new ATOM 0 HA HIS A 51 2.100 -21.224 -3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 51 3.007 -19.208 -2.926 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.090 -18.185 -4.014 1.00 0.00 H new ATOM 0 HD1 HIS A 51 1.689 -20.193 -0.794 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -0.374 -17.414 -3.142 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.323 -19.412 0.560 1.00 0.00 H new ATOM 800 N LYS A 52 -0.157 -19.675 -5.691 1.00 0.00 N ATOM 801 CA LYS A 52 -1.569 -19.596 -6.105 1.00 0.00 C ATOM 802 C LYS A 52 -2.050 -20.957 -6.646 1.00 0.00 C ATOM 803 O LYS A 52 -3.101 -21.449 -6.234 1.00 0.00 O ATOM 804 CB LYS A 52 -1.749 -18.451 -7.171 1.00 0.00 C ATOM 805 CG LYS A 52 -3.185 -17.856 -7.344 1.00 0.00 C ATOM 806 CD LYS A 52 -4.249 -18.838 -7.930 1.00 0.00 C ATOM 807 CE LYS A 52 -3.877 -19.412 -9.313 1.00 0.00 C ATOM 808 NZ LYS A 52 -3.775 -18.371 -10.350 1.00 0.00 N1+ ATOM 0 H LYS A 52 0.454 -19.060 -6.229 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.185 -19.353 -5.239 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -1.075 -17.636 -6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.424 -18.835 -8.138 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.534 -17.505 -6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.123 -16.984 -7.994 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.391 -19.663 -7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -5.204 -18.319 -8.008 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.926 -19.940 -9.239 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.627 -20.145 -9.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.523 -18.810 -11.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.689 -17.883 -10.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.041 -17.685 -10.082 1.00 0.00 H new ATOM 822 N VAL A 53 -1.294 -21.552 -7.587 1.00 0.00 N ATOM 823 CA VAL A 53 -1.734 -22.762 -8.293 1.00 0.00 C ATOM 824 C VAL A 53 -1.715 -24.011 -7.380 1.00 0.00 C ATOM 825 O VAL A 53 -2.647 -24.822 -7.413 1.00 0.00 O ATOM 826 CB VAL A 53 -0.883 -23.007 -9.596 1.00 0.00 C ATOM 827 CG1 VAL A 53 -1.127 -21.889 -10.638 1.00 0.00 C ATOM 828 CG2 VAL A 53 0.629 -23.138 -9.288 1.00 0.00 C ATOM 0 H VAL A 53 -0.376 -21.212 -7.874 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.769 -22.593 -8.589 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.216 -23.955 -10.018 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.527 -22.083 -11.527 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.182 -21.869 -10.910 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.843 -20.927 -10.212 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.176 -23.306 -10.216 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.985 -22.222 -8.817 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.791 -23.979 -8.614 1.00 0.00 H new ATOM 838 N THR A 54 -0.678 -24.133 -6.541 1.00 0.00 N ATOM 839 CA THR A 54 -0.500 -25.291 -5.638 1.00 0.00 C ATOM 840 C THR A 54 -1.165 -25.047 -4.258 1.00 0.00 C ATOM 841 O THR A 54 -0.877 -25.777 -3.302 1.00 0.00 O ATOM 842 CB THR A 54 1.027 -25.620 -5.469 1.00 0.00 C ATOM 843 OG1 THR A 54 1.740 -24.432 -5.077 1.00 0.00 O ATOM 844 CG2 THR A 54 1.634 -26.187 -6.768 1.00 0.00 C ATOM 0 H THR A 54 0.063 -23.436 -6.465 1.00 0.00 H new ATOM 0 HA THR A 54 -0.996 -26.149 -6.092 1.00 0.00 H new ATOM 0 HB THR A 54 1.122 -26.381 -4.695 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.835 -23.837 -5.850 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.691 -26.402 -6.612 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.114 -27.104 -7.043 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.527 -25.456 -7.569 1.00 0.00 H new ATOM 852 N HIS A 55 -2.019 -24.000 -4.193 1.00 0.00 N ATOM 853 CA HIS A 55 -2.808 -23.592 -3.003 1.00 0.00 C ATOM 854 C HIS A 55 -3.333 -24.792 -2.149 1.00 0.00 C ATOM 855 O HIS A 55 -4.258 -25.501 -2.598 1.00 0.00 O ATOM 856 CB HIS A 55 -3.985 -22.671 -3.445 1.00 0.00 C ATOM 857 CG HIS A 55 -4.142 -21.445 -2.601 1.00 0.00 C ATOM 858 ND1 HIS A 55 -4.993 -21.338 -1.536 1.00 0.00 N ATOM 859 CD2 HIS A 55 -3.493 -20.264 -2.684 1.00 0.00 C ATOM 860 CE1 HIS A 55 -4.834 -20.121 -1.011 1.00 0.00 C ATOM 861 NE2 HIS A 55 -3.929 -19.427 -1.677 1.00 0.00 N ATOM 862 OXT HIS A 55 -2.809 -25.019 -1.040 1.00 0.00 O ATOM 0 H HIS A 55 -2.185 -23.393 -4.996 1.00 0.00 H new ATOM 0 HA HIS A 55 -2.129 -23.045 -2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -3.829 -22.370 -4.481 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -4.913 -23.243 -3.415 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.634 -22.058 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -2.748 -20.013 -3.424 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.375 -19.752 -0.153 1.00 0.00 H new