USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 18 HIS : no HD1:sc= 0.025 K(o=1.5,f=0.35) USER MOD Set 1.2: A 48 CYS SG : rot 151:sc= 0.601 USER MOD Set 1.3: A 51 CYS SG : rot -48:sc= 0.886 USER MOD Set 2.1: A 31 CYS SG : rot 146:sc= 0.0828 USER MOD Set 2.2: A 34 CYS SG : rot -46:sc= -1.2 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -1.67 K(o=-4.8,f=-6.9) USER MOD Set 2.4: A 59 CYS SG : rot 135:sc= -2.05 USER MOD Set 3.1: A 13 HIS : no HD1:sc= -3.35! K(o=-3.5!,f=-1.4) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.166 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -4.8! C(o=-4.8!,f=-4.6!) USER MOD Single : A 52 ASN : amide:sc= -1.98! C(o=-2!,f=-1.6!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.145 -7.742 -7.815 1.00 0.00 N ATOM 138 CA ILE A 12 4.577 -8.168 -6.542 1.00 0.00 C ATOM 139 C ILE A 12 5.630 -8.154 -5.438 1.00 0.00 C ATOM 140 O ILE A 12 6.738 -8.660 -5.614 1.00 0.00 O ATOM 141 CB ILE A 12 3.974 -9.583 -6.641 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.940 -9.641 -7.767 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.345 -9.984 -5.315 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.229 -10.973 -7.865 1.00 0.00 C ATOM 0 HA ILE A 12 3.786 -7.460 -6.296 1.00 0.00 H new ATOM 0 HB ILE A 12 4.773 -10.289 -6.870 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.201 -8.854 -7.612 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.435 -9.432 -8.715 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.923 -10.986 -5.400 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.106 -9.976 -4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.555 -9.278 -5.059 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.511 -10.943 -8.684 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.958 -11.762 -8.051 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.705 -11.176 -6.931 1.00 0.00 H new ATOM 156 N HIS A 13 5.274 -7.571 -4.297 1.00 0.00 N ATOM 157 CA HIS A 13 6.187 -7.491 -3.163 1.00 0.00 C ATOM 158 C HIS A 13 5.919 -8.619 -2.171 1.00 0.00 C ATOM 159 O HIS A 13 4.912 -8.609 -1.462 1.00 0.00 O ATOM 160 CB HIS A 13 6.049 -6.138 -2.465 1.00 0.00 C ATOM 161 CG HIS A 13 6.059 -4.974 -3.408 1.00 0.00 C ATOM 162 ND1 HIS A 13 6.794 -3.829 -3.183 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.418 -4.783 -4.583 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.604 -2.983 -4.180 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.772 -3.538 -5.043 1.00 0.00 N ATOM 0 H HIS A 13 4.360 -7.148 -4.134 1.00 0.00 H new ATOM 0 HA HIS A 13 7.205 -7.595 -3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.120 -6.125 -1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.863 -6.023 -1.750 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.752 -5.480 -5.070 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.052 -2.005 -4.273 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.445 -3.111 -5.910 1.00 0.00 H new ATOM 173 N TYR A 14 6.826 -9.587 -2.124 1.00 0.00 N ATOM 174 CA TYR A 14 6.685 -10.724 -1.221 1.00 0.00 C ATOM 175 C TYR A 14 7.150 -10.361 0.186 1.00 0.00 C ATOM 176 O TYR A 14 7.974 -11.059 0.778 1.00 0.00 O ATOM 177 CB TYR A 14 7.487 -11.918 -1.742 1.00 0.00 C ATOM 178 CG TYR A 14 7.096 -12.345 -3.139 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.764 -12.541 -3.481 1.00 0.00 C ATOM 180 CD2 TYR A 14 8.060 -12.553 -4.118 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.403 -12.932 -4.755 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.708 -12.942 -5.397 1.00 0.00 C ATOM 183 CZ TYR A 14 6.378 -13.131 -5.710 1.00 0.00 C ATOM 184 OH TYR A 14 6.022 -13.519 -6.981 1.00 0.00 O ATOM 0 H TYR A 14 7.667 -9.608 -2.700 1.00 0.00 H new ATOM 0 HA TYR A 14 5.630 -10.994 -1.178 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.547 -11.666 -1.731 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.353 -12.760 -1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.997 -12.385 -2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.102 -12.408 -3.875 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.362 -13.081 -5.002 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.470 -13.097 -6.147 1.00 0.00 H new ATOM 0 HH TYR A 14 6.827 -13.614 -7.531 1.00 0.00 H new ATOM 194 N ILE A 15 6.616 -9.266 0.715 1.00 0.00 N ATOM 195 CA ILE A 15 6.973 -8.810 2.053 1.00 0.00 C ATOM 196 C ILE A 15 6.114 -9.490 3.113 1.00 0.00 C ATOM 197 O ILE A 15 4.905 -9.653 2.937 1.00 0.00 O ATOM 198 CB ILE A 15 6.822 -7.284 2.187 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.107 -6.582 1.741 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.479 -6.910 3.620 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.087 -6.150 0.291 1.00 0.00 C ATOM 0 H ILE A 15 5.934 -8.677 0.237 1.00 0.00 H new ATOM 0 HA ILE A 15 8.018 -9.078 2.209 1.00 0.00 H new ATOM 0 HB ILE A 15 6.007 -6.956 1.541 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.271 -5.707 2.370 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.952 -7.252 1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.375 -5.828 3.699 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.541 -7.386 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.274 -7.248 4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.029 -5.660 0.044 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.955 -7.024 -0.347 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.263 -5.455 0.130 1.00 0.00 H new ATOM 213 N LYS A 16 6.743 -9.884 4.213 1.00 0.00 N ATOM 214 CA LYS A 16 6.037 -10.544 5.306 1.00 0.00 C ATOM 215 C LYS A 16 5.108 -11.632 4.774 1.00 0.00 C ATOM 216 O LYS A 16 4.111 -11.975 5.409 1.00 0.00 O ATOM 217 CB LYS A 16 5.232 -9.521 6.111 1.00 0.00 C ATOM 218 CG LYS A 16 6.094 -8.476 6.798 1.00 0.00 C ATOM 219 CD LYS A 16 6.899 -9.077 7.937 1.00 0.00 C ATOM 220 CE LYS A 16 8.215 -8.341 8.140 1.00 0.00 C ATOM 221 NZ LYS A 16 9.184 -9.144 8.936 1.00 0.00 N ATOM 0 H LYS A 16 7.742 -9.758 4.373 1.00 0.00 H new ATOM 0 HA LYS A 16 6.778 -11.008 5.957 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.528 -9.020 5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.642 -10.045 6.863 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.770 -8.026 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.461 -7.676 7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.315 -9.039 8.856 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.097 -10.128 7.728 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.651 -8.103 7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.027 -7.394 8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.067 -8.607 9.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.779 -9.350 9.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.384 -10.037 8.442 1.00 0.00 H new ATOM 235 N ASN A 17 5.443 -12.171 3.606 1.00 0.00 N ATOM 236 CA ASN A 17 4.639 -13.220 2.990 1.00 0.00 C ATOM 237 C ASN A 17 3.344 -12.650 2.420 1.00 0.00 C ATOM 238 O ASN A 17 2.298 -13.297 2.458 1.00 0.00 O ATOM 239 CB ASN A 17 4.321 -14.314 4.013 1.00 0.00 C ATOM 240 CG ASN A 17 4.170 -15.679 3.369 1.00 0.00 C ATOM 241 OD1 ASN A 17 5.136 -16.247 2.859 1.00 0.00 O ATOM 242 ND2 ASN A 17 2.954 -16.212 3.392 1.00 0.00 N ATOM 0 H ASN A 17 6.265 -11.899 3.068 1.00 0.00 H new ATOM 0 HA ASN A 17 5.216 -13.652 2.172 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.115 -14.353 4.759 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.401 -14.060 4.540 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.791 -17.129 2.976 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.183 -15.705 3.826 1.00 0.00 H new ATOM 249 N HIS A 18 3.423 -11.432 1.891 1.00 0.00 N ATOM 250 CA HIS A 18 2.257 -10.774 1.310 1.00 0.00 C ATOM 251 C HIS A 18 2.419 -10.615 -0.199 1.00 0.00 C ATOM 252 O HIS A 18 3.398 -11.080 -0.780 1.00 0.00 O ATOM 253 CB HIS A 18 2.042 -9.407 1.960 1.00 0.00 C ATOM 254 CG HIS A 18 1.306 -9.472 3.263 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.057 -9.292 3.367 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.751 -9.701 4.521 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.418 -9.406 4.633 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.661 -9.654 5.354 1.00 0.00 N ATOM 0 H HIS A 18 4.281 -10.882 1.853 1.00 0.00 H new ATOM 0 HA HIS A 18 1.384 -11.399 1.499 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.011 -8.935 2.123 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.488 -8.769 1.271 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.774 -9.886 4.815 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.424 -9.312 5.014 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.681 -9.789 6.365 1.00 0.00 H new ATOM 266 N GLU A 19 1.451 -9.953 -0.825 1.00 0.00 N ATOM 267 CA GLU A 19 1.487 -9.734 -2.267 1.00 0.00 C ATOM 268 C GLU A 19 1.231 -8.267 -2.601 1.00 0.00 C ATOM 269 O GLU A 19 0.690 -7.945 -3.658 1.00 0.00 O ATOM 270 CB GLU A 19 0.448 -10.616 -2.965 1.00 0.00 C ATOM 271 CG GLU A 19 0.766 -12.100 -2.898 1.00 0.00 C ATOM 272 CD GLU A 19 -0.133 -12.930 -3.793 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.689 -12.370 -4.760 1.00 0.00 O ATOM 274 OE2 GLU A 19 -0.280 -14.142 -3.525 1.00 0.00 O ATOM 0 H GLU A 19 0.634 -9.560 -0.358 1.00 0.00 H new ATOM 0 HA GLU A 19 2.481 -10.002 -2.625 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.528 -10.441 -2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.372 -10.316 -4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.805 -12.258 -3.186 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.665 -12.443 -1.868 1.00 0.00 H new ATOM 281 N PHE A 20 1.624 -7.382 -1.690 1.00 0.00 N ATOM 282 CA PHE A 20 1.436 -5.950 -1.886 1.00 0.00 C ATOM 283 C PHE A 20 1.777 -5.547 -3.318 1.00 0.00 C ATOM 284 O PHE A 20 2.946 -5.505 -3.700 1.00 0.00 O ATOM 285 CB PHE A 20 2.304 -5.161 -0.903 1.00 0.00 C ATOM 286 CG PHE A 20 1.982 -5.439 0.538 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.708 -5.211 1.032 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.953 -5.927 1.397 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.408 -5.465 2.358 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.659 -6.184 2.723 1.00 0.00 C ATOM 291 CZ PHE A 20 1.385 -5.953 3.203 1.00 0.00 C ATOM 0 H PHE A 20 2.074 -7.632 -0.810 1.00 0.00 H new ATOM 0 HA PHE A 20 0.387 -5.719 -1.702 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.352 -5.398 -1.085 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.180 -4.095 -1.096 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.060 -4.831 0.374 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.951 -6.109 1.027 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.589 -5.282 2.732 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.425 -6.565 3.383 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.153 -6.154 4.238 1.00 0.00 H new ATOM 301 N ILE A 21 0.746 -5.254 -4.104 1.00 0.00 N ATOM 302 CA ILE A 21 0.935 -4.855 -5.494 1.00 0.00 C ATOM 303 C ILE A 21 0.704 -3.358 -5.672 1.00 0.00 C ATOM 304 O ILE A 21 -0.343 -2.832 -5.297 1.00 0.00 O ATOM 305 CB ILE A 21 -0.010 -5.624 -6.434 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.532 -7.030 -6.700 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.192 -4.865 -7.740 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.158 -7.738 -7.845 1.00 0.00 C ATOM 0 H ILE A 21 -0.228 -5.285 -3.802 1.00 0.00 H new ATOM 0 HA ILE A 21 1.966 -5.095 -5.754 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.983 -5.715 -5.951 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.599 -6.965 -6.914 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.424 -7.629 -5.796 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.863 -5.422 -8.394 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.618 -3.883 -7.534 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.775 -4.745 -8.229 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.278 -8.729 -7.976 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.221 -7.835 -7.625 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.029 -7.161 -8.761 1.00 0.00 H new ATOM 320 N ALA A 22 1.689 -2.677 -6.248 1.00 0.00 N ATOM 321 CA ALA A 22 1.592 -1.242 -6.481 1.00 0.00 C ATOM 322 C ALA A 22 0.260 -0.880 -7.128 1.00 0.00 C ATOM 323 O ALA A 22 -0.116 -1.442 -8.156 1.00 0.00 O ATOM 324 CB ALA A 22 2.749 -0.768 -7.348 1.00 0.00 C ATOM 0 H ALA A 22 2.564 -3.097 -6.562 1.00 0.00 H new ATOM 0 HA ALA A 22 1.646 -0.738 -5.516 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.663 0.306 -7.514 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.692 -0.984 -6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.722 -1.286 -8.306 1.00 0.00 H new ATOM 330 N THR A 23 -0.451 0.065 -6.518 1.00 0.00 N ATOM 331 CA THR A 23 -1.743 0.501 -7.034 1.00 0.00 C ATOM 332 C THR A 23 -1.954 1.992 -6.798 1.00 0.00 C ATOM 333 O THR A 23 -1.376 2.572 -5.879 1.00 0.00 O ATOM 334 CB THR A 23 -2.900 -0.280 -6.383 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.033 -0.294 -7.258 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.290 0.341 -5.050 1.00 0.00 C ATOM 0 H THR A 23 -0.154 0.542 -5.667 1.00 0.00 H new ATOM 0 HA THR A 23 -1.739 0.303 -8.106 1.00 0.00 H new ATOM 0 HB THR A 23 -2.565 -1.302 -6.205 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.764 -0.794 -6.838 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.109 -0.228 -4.609 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.433 0.325 -4.376 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.608 1.372 -5.208 1.00 0.00 H new ATOM 344 N PHE A 24 -2.787 2.607 -7.631 1.00 0.00 N ATOM 345 CA PHE A 24 -3.075 4.032 -7.512 1.00 0.00 C ATOM 346 C PHE A 24 -4.482 4.258 -6.967 1.00 0.00 C ATOM 347 O PHE A 24 -5.442 4.377 -7.728 1.00 0.00 O ATOM 348 CB PHE A 24 -2.924 4.719 -8.870 1.00 0.00 C ATOM 349 CG PHE A 24 -2.780 6.211 -8.775 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.900 7.026 -8.740 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.527 6.797 -8.718 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.770 8.400 -8.653 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.391 8.170 -8.630 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.514 8.972 -8.596 1.00 0.00 C ATOM 0 H PHE A 24 -3.275 2.141 -8.396 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.360 4.465 -6.813 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.052 4.310 -9.380 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.793 4.484 -9.485 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.884 6.584 -8.781 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.645 6.174 -8.743 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.650 9.026 -8.630 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.408 8.614 -8.588 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.411 10.045 -8.525 1.00 0.00 H new ATOM 436 N PHE A 30 -8.036 3.954 4.059 1.00 0.00 N ATOM 437 CA PHE A 30 -7.561 3.645 5.403 1.00 0.00 C ATOM 438 C PHE A 30 -6.332 2.742 5.350 1.00 0.00 C ATOM 439 O PHE A 30 -6.197 1.909 4.454 1.00 0.00 O ATOM 440 CB PHE A 30 -8.668 2.972 6.217 1.00 0.00 C ATOM 441 CG PHE A 30 -8.370 2.894 7.686 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.173 4.048 8.428 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.285 1.669 8.326 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.898 3.980 9.781 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.011 1.594 9.679 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.817 2.752 10.407 1.00 0.00 C ATOM 0 HA PHE A 30 -7.283 4.581 5.887 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.599 3.520 6.072 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -8.829 1.965 5.833 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.235 5.011 7.944 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.435 0.761 7.761 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.747 4.887 10.348 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.949 0.632 10.166 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.602 2.697 11.464 1.00 0.00 H new ATOM 456 N CYS A 31 -5.437 2.915 6.318 1.00 0.00 N ATOM 457 CA CYS A 31 -4.218 2.117 6.383 1.00 0.00 C ATOM 458 C CYS A 31 -4.273 1.134 7.549 1.00 0.00 C ATOM 459 O CYS A 31 -5.054 1.307 8.485 1.00 0.00 O ATOM 460 CB CYS A 31 -2.996 3.027 6.527 1.00 0.00 C ATOM 461 SG CYS A 31 -1.417 2.133 6.678 1.00 0.00 S ATOM 0 H CYS A 31 -5.533 3.600 7.067 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.134 1.550 5.456 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.945 3.689 5.662 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.129 3.659 7.405 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.475 2.814 6.095 1.00 0.00 H new ATOM 466 N SER A 32 -3.439 0.101 7.484 1.00 0.00 N ATOM 467 CA SER A 32 -3.395 -0.913 8.531 1.00 0.00 C ATOM 468 C SER A 32 -2.186 -0.705 9.437 1.00 0.00 C ATOM 469 O SER A 32 -2.283 -0.823 10.659 1.00 0.00 O ATOM 470 CB SER A 32 -3.351 -2.312 7.914 1.00 0.00 C ATOM 471 OG SER A 32 -3.196 -3.306 8.913 1.00 0.00 O ATOM 0 H SER A 32 -2.785 -0.056 6.717 1.00 0.00 H new ATOM 0 HA SER A 32 -4.299 -0.818 9.133 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.268 -2.495 7.354 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.526 -2.374 7.204 1.00 0.00 H new ATOM 0 HG SER A 32 -3.172 -4.191 8.493 1.00 0.00 H new ATOM 477 N VAL A 33 -1.045 -0.398 8.829 1.00 0.00 N ATOM 478 CA VAL A 33 0.186 -0.173 9.579 1.00 0.00 C ATOM 479 C VAL A 33 0.080 1.076 10.447 1.00 0.00 C ATOM 480 O VAL A 33 0.066 0.993 11.675 1.00 0.00 O ATOM 481 CB VAL A 33 1.398 -0.031 8.641 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.651 0.311 9.432 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.599 -1.305 7.834 1.00 0.00 C ATOM 0 H VAL A 33 -0.947 -0.299 7.819 1.00 0.00 H new ATOM 0 HA VAL A 33 0.331 -1.045 10.217 1.00 0.00 H new ATOM 0 HB VAL A 33 1.203 0.786 7.946 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.496 0.407 8.751 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.502 1.253 9.960 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.854 -0.481 10.153 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.460 -1.187 7.176 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.772 -2.141 8.511 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.709 -1.501 7.235 1.00 0.00 H new ATOM 493 N CYS A 34 0.005 2.235 9.799 1.00 0.00 N ATOM 494 CA CYS A 34 -0.100 3.503 10.511 1.00 0.00 C ATOM 495 C CYS A 34 -1.562 3.906 10.692 1.00 0.00 C ATOM 496 O CYS A 34 -1.914 4.585 11.655 1.00 0.00 O ATOM 497 CB CYS A 34 0.651 4.600 9.754 1.00 0.00 C ATOM 498 SG CYS A 34 -0.251 5.264 8.317 1.00 0.00 S ATOM 0 H CYS A 34 0.015 2.321 8.783 1.00 0.00 H new ATOM 0 HA CYS A 34 0.349 3.376 11.496 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.869 5.417 10.442 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.609 4.203 9.417 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.735 4.282 7.617 1.00 0.00 H new ATOM 503 N LYS A 35 -2.407 3.480 9.759 1.00 0.00 N ATOM 504 CA LYS A 35 -3.830 3.794 9.815 1.00 0.00 C ATOM 505 C LYS A 35 -4.059 5.299 9.722 1.00 0.00 C ATOM 506 O LYS A 35 -4.765 5.881 10.545 1.00 0.00 O ATOM 507 CB LYS A 35 -4.442 3.253 11.109 1.00 0.00 C ATOM 508 CG LYS A 35 -4.489 1.736 11.173 1.00 0.00 C ATOM 509 CD LYS A 35 -4.481 1.237 12.609 1.00 0.00 C ATOM 510 CE LYS A 35 -5.889 1.162 13.180 1.00 0.00 C ATOM 511 NZ LYS A 35 -5.940 0.341 14.421 1.00 0.00 N ATOM 0 H LYS A 35 -2.131 2.916 8.955 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.316 3.317 8.964 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.867 3.626 11.957 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.454 3.644 11.213 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.386 1.377 10.667 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.634 1.322 10.638 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.017 0.251 12.650 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.873 1.901 13.223 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.248 2.168 13.395 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.561 0.736 12.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.916 0.314 14.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.622 -0.626 14.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.318 0.761 15.141 1.00 0.00 H new ATOM 676 N GLY A 45 0.640 4.177 -2.948 1.00 0.00 N ATOM 677 CA GLY A 45 0.956 3.317 -1.822 1.00 0.00 C ATOM 678 C GLY A 45 1.056 1.856 -2.217 1.00 0.00 C ATOM 679 O GLY A 45 1.607 1.527 -3.267 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.900 3.636 -1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.190 3.431 -1.055 1.00 0.00 H new ATOM 683 N TYR A 46 0.522 0.980 -1.374 1.00 0.00 N ATOM 684 CA TYR A 46 0.557 -0.454 -1.639 1.00 0.00 C ATOM 685 C TYR A 46 -0.740 -1.122 -1.190 1.00 0.00 C ATOM 686 O TYR A 46 -1.361 -0.706 -0.213 1.00 0.00 O ATOM 687 CB TYR A 46 1.748 -1.096 -0.925 1.00 0.00 C ATOM 688 CG TYR A 46 3.087 -0.687 -1.496 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.316 -0.703 -2.865 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.124 -0.283 -0.662 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.539 -0.330 -3.389 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.349 0.093 -1.178 1.00 0.00 C ATOM 693 CZ TYR A 46 5.552 0.068 -2.542 1.00 0.00 C ATOM 694 OH TYR A 46 6.771 0.441 -3.061 1.00 0.00 O ATOM 0 H TYR A 46 0.060 1.237 -0.502 1.00 0.00 H new ATOM 0 HA TYR A 46 0.666 -0.597 -2.714 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.715 -0.828 0.131 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.654 -2.180 -0.982 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.525 -1.012 -3.532 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.969 -0.263 0.407 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.701 -0.350 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.144 0.405 -0.517 1.00 0.00 H new ATOM 0 HH TYR A 46 7.374 0.694 -2.331 1.00 0.00 H new ATOM 704 N LYS A 47 -1.142 -2.162 -1.914 1.00 0.00 N ATOM 705 CA LYS A 47 -2.363 -2.891 -1.592 1.00 0.00 C ATOM 706 C LYS A 47 -2.211 -4.374 -1.917 1.00 0.00 C ATOM 707 O LYS A 47 -1.919 -4.745 -3.054 1.00 0.00 O ATOM 708 CB LYS A 47 -3.548 -2.308 -2.363 1.00 0.00 C ATOM 709 CG LYS A 47 -4.791 -3.180 -2.319 1.00 0.00 C ATOM 710 CD LYS A 47 -6.016 -2.430 -2.816 1.00 0.00 C ATOM 711 CE LYS A 47 -7.287 -3.235 -2.601 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.510 -2.416 -2.834 1.00 0.00 N ATOM 0 H LYS A 47 -0.640 -2.518 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.548 -2.788 -0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.789 -1.326 -1.955 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.256 -2.158 -3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.635 -4.069 -2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.961 -3.521 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.096 -1.476 -2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.901 -2.206 -3.876 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.291 -4.093 -3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.301 -3.627 -1.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.355 -3.002 -2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.519 -1.611 -2.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.510 -2.063 -3.812 1.00 0.00 H new ATOM 726 N CYS A 48 -2.414 -5.219 -0.910 1.00 0.00 N ATOM 727 CA CYS A 48 -2.301 -6.661 -1.090 1.00 0.00 C ATOM 728 C CYS A 48 -3.502 -7.210 -1.855 1.00 0.00 C ATOM 729 O CYS A 48 -4.647 -7.047 -1.433 1.00 0.00 O ATOM 730 CB CYS A 48 -2.188 -7.357 0.269 1.00 0.00 C ATOM 731 SG CYS A 48 -1.707 -9.112 0.168 1.00 0.00 S ATOM 0 H CYS A 48 -2.657 -4.929 0.037 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.400 -6.860 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.457 -6.825 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.146 -7.283 0.784 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.064 -9.449 1.247 1.00 0.00 H new ATOM 736 N ARG A 49 -3.232 -7.862 -2.981 1.00 0.00 N ATOM 737 CA ARG A 49 -4.289 -8.433 -3.806 1.00 0.00 C ATOM 738 C ARG A 49 -4.728 -9.790 -3.263 1.00 0.00 C ATOM 739 O ARG A 49 -5.373 -10.569 -3.963 1.00 0.00 O ATOM 740 CB ARG A 49 -3.813 -8.581 -5.253 1.00 0.00 C ATOM 741 CG ARG A 49 -2.446 -9.232 -5.381 1.00 0.00 C ATOM 742 CD ARG A 49 -2.291 -9.945 -6.715 1.00 0.00 C ATOM 743 NE ARG A 49 -3.219 -11.065 -6.848 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.404 -11.736 -7.979 1.00 0.00 C ATOM 745 NH1 ARG A 49 -2.729 -11.402 -9.070 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.266 -12.745 -8.020 1.00 0.00 N ATOM 0 H ARG A 49 -2.290 -8.008 -3.343 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.143 -7.756 -3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.541 -9.173 -5.807 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.782 -7.596 -5.719 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.670 -8.473 -5.280 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.303 -9.944 -4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.459 -9.237 -7.526 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.268 -10.308 -6.815 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.754 -11.347 -6.027 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.065 -10.628 -9.042 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.873 -11.919 -9.937 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.787 -13.005 -7.182 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.408 -13.260 -8.889 1.00 0.00 H new ATOM 760 N GLN A 50 -4.373 -10.064 -2.012 1.00 0.00 N ATOM 761 CA GLN A 50 -4.729 -11.327 -1.376 1.00 0.00 C ATOM 762 C GLN A 50 -5.679 -11.097 -0.205 1.00 0.00 C ATOM 763 O GLN A 50 -6.765 -11.673 -0.151 1.00 0.00 O ATOM 764 CB GLN A 50 -3.472 -12.053 -0.895 1.00 0.00 C ATOM 765 CG GLN A 50 -2.464 -12.323 -2.001 1.00 0.00 C ATOM 766 CD GLN A 50 -2.690 -13.659 -2.682 1.00 0.00 C ATOM 767 OE1 GLN A 50 -2.543 -14.715 -2.064 1.00 0.00 O ATOM 768 NE2 GLN A 50 -3.047 -13.620 -3.960 1.00 0.00 N ATOM 0 H GLN A 50 -3.839 -9.429 -1.419 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.236 -11.947 -2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.994 -11.458 -0.117 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.761 -13.000 -0.440 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.522 -11.527 -2.743 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.457 -12.297 -1.584 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.157 -12.722 -4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.211 -14.488 -4.470 1.00 0.00 H new ATOM 777 N CYS A 51 -5.261 -10.254 0.732 1.00 0.00 N ATOM 778 CA CYS A 51 -6.071 -9.948 1.905 1.00 0.00 C ATOM 779 C CYS A 51 -6.706 -8.566 1.782 1.00 0.00 C ATOM 780 O CYS A 51 -7.612 -8.218 2.538 1.00 0.00 O ATOM 781 CB CYS A 51 -5.219 -10.019 3.174 1.00 0.00 C ATOM 782 SG CYS A 51 -3.733 -8.967 3.131 1.00 0.00 S ATOM 0 H CYS A 51 -4.364 -9.769 0.702 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.867 -10.690 1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.832 -9.729 4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.915 -11.053 3.337 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.103 -9.152 2.009 1.00 0.00 H new ATOM 787 N ASN A 52 -6.223 -7.782 0.823 1.00 0.00 N ATOM 788 CA ASN A 52 -6.743 -6.437 0.601 1.00 0.00 C ATOM 789 C ASN A 52 -6.281 -5.487 1.701 1.00 0.00 C ATOM 790 O ASN A 52 -7.092 -4.811 2.332 1.00 0.00 O ATOM 791 CB ASN A 52 -8.271 -6.463 0.540 1.00 0.00 C ATOM 792 CG ASN A 52 -8.804 -7.725 -0.108 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.189 -8.674 0.577 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.829 -7.744 -1.436 1.00 0.00 N ATOM 0 H ASN A 52 -5.473 -8.055 0.188 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.355 -6.076 -0.351 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.673 -6.379 1.550 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.624 -5.595 -0.017 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.177 -8.567 -1.928 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.500 -6.935 -1.964 1.00 0.00 H new ATOM 801 N ALA A 53 -4.971 -5.441 1.925 1.00 0.00 N ATOM 802 CA ALA A 53 -4.401 -4.572 2.946 1.00 0.00 C ATOM 803 C ALA A 53 -3.737 -3.351 2.320 1.00 0.00 C ATOM 804 O ALA A 53 -2.618 -3.432 1.815 1.00 0.00 O ATOM 805 CB ALA A 53 -3.402 -5.342 3.796 1.00 0.00 C ATOM 0 H ALA A 53 -4.285 -5.996 1.413 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.212 -4.223 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -2.984 -4.681 4.555 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -3.905 -6.178 4.281 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.600 -5.720 3.162 1.00 0.00 H new ATOM 811 N ALA A 54 -4.434 -2.220 2.357 1.00 0.00 N ATOM 812 CA ALA A 54 -3.911 -0.982 1.794 1.00 0.00 C ATOM 813 C ALA A 54 -3.064 -0.229 2.816 1.00 0.00 C ATOM 814 O ALA A 54 -3.534 0.096 3.906 1.00 0.00 O ATOM 815 CB ALA A 54 -5.051 -0.102 1.300 1.00 0.00 C ATOM 0 H ALA A 54 -5.362 -2.136 2.771 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.272 -1.238 0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.645 0.819 0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.613 -0.632 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.712 0.138 2.132 1.00 0.00 H new ATOM 821 N ILE A 55 -1.815 0.043 2.455 1.00 0.00 N ATOM 822 CA ILE A 55 -0.904 0.758 3.341 1.00 0.00 C ATOM 823 C ILE A 55 -0.026 1.729 2.559 1.00 0.00 C ATOM 824 O ILE A 55 -0.101 1.802 1.332 1.00 0.00 O ATOM 825 CB ILE A 55 -0.001 -0.214 4.124 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.088 -0.781 3.211 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.831 -1.337 4.728 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.138 -1.583 3.948 1.00 0.00 C ATOM 0 H ILE A 55 -1.411 -0.220 1.556 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.522 1.315 4.045 1.00 0.00 H new ATOM 0 HB ILE A 55 0.480 0.333 4.935 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.624 -1.414 2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.573 0.041 2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.179 -2.016 5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.573 -0.916 5.407 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.336 -1.884 3.932 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.877 -1.954 3.238 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.629 -0.948 4.685 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.665 -2.426 4.452 1.00 0.00 H new ATOM 840 N HIS A 56 0.807 2.475 3.278 1.00 0.00 N ATOM 841 CA HIS A 56 1.702 3.443 2.651 1.00 0.00 C ATOM 842 C HIS A 56 2.978 2.765 2.162 1.00 0.00 C ATOM 843 O HIS A 56 3.373 1.718 2.674 1.00 0.00 O ATOM 844 CB HIS A 56 2.049 4.560 3.635 1.00 0.00 C ATOM 845 CG HIS A 56 0.851 5.289 4.160 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.094 4.697 4.973 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.446 6.569 3.988 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.028 5.581 5.275 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.723 6.725 4.690 1.00 0.00 N ATOM 0 H HIS A 56 0.881 2.428 4.294 1.00 0.00 H new ATOM 0 HA HIS A 56 1.188 3.873 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.602 4.136 4.473 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.711 5.273 3.144 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.949 7.327 3.406 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.894 5.399 5.895 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.268 7.585 4.750 1.00 0.00 H new ATOM 857 N LYS A 57 3.619 3.369 1.167 1.00 0.00 N ATOM 858 CA LYS A 57 4.851 2.825 0.608 1.00 0.00 C ATOM 859 C LYS A 57 5.923 2.688 1.685 1.00 0.00 C ATOM 860 O LYS A 57 6.797 1.826 1.598 1.00 0.00 O ATOM 861 CB LYS A 57 5.361 3.720 -0.524 1.00 0.00 C ATOM 862 CG LYS A 57 6.435 3.069 -1.377 1.00 0.00 C ATOM 863 CD LYS A 57 7.395 4.100 -1.947 1.00 0.00 C ATOM 864 CE LYS A 57 8.228 3.519 -3.080 1.00 0.00 C ATOM 865 NZ LYS A 57 8.822 4.586 -3.934 1.00 0.00 N ATOM 0 H LYS A 57 3.305 4.236 0.731 1.00 0.00 H new ATOM 0 HA LYS A 57 4.633 1.834 0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.522 3.999 -1.161 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.757 4.641 -0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.989 2.347 -0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.968 2.516 -2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.833 4.960 -2.311 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.054 4.461 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.024 2.900 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.604 2.868 -3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.382 4.150 -4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.062 5.161 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.437 5.192 -3.355 1.00 0.00 H new ATOM 879 N LYS A 58 5.849 3.544 2.698 1.00 0.00 N ATOM 880 CA LYS A 58 6.811 3.518 3.794 1.00 0.00 C ATOM 881 C LYS A 58 6.331 2.604 4.918 1.00 0.00 C ATOM 882 O LYS A 58 7.131 2.105 5.710 1.00 0.00 O ATOM 883 CB LYS A 58 7.039 4.931 4.334 1.00 0.00 C ATOM 884 CG LYS A 58 5.799 5.555 4.947 1.00 0.00 C ATOM 885 CD LYS A 58 6.158 6.609 5.983 1.00 0.00 C ATOM 886 CE LYS A 58 5.049 7.637 6.140 1.00 0.00 C ATOM 887 NZ LYS A 58 5.548 8.901 6.749 1.00 0.00 N ATOM 0 H LYS A 58 5.133 4.265 2.783 1.00 0.00 H new ATOM 0 HA LYS A 58 7.752 3.127 3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.829 4.901 5.084 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.393 5.568 3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.192 6.007 4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.192 4.778 5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.348 6.128 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.081 7.110 5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.612 7.851 5.165 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.255 7.223 6.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.762 9.577 6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.943 8.701 7.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.288 9.310 6.143 1.00 0.00 H new ATOM 901 N CYS A 59 5.021 2.390 4.980 1.00 0.00 N ATOM 902 CA CYS A 59 4.434 1.536 6.007 1.00 0.00 C ATOM 903 C CYS A 59 4.744 0.067 5.735 1.00 0.00 C ATOM 904 O CYS A 59 4.661 -0.772 6.632 1.00 0.00 O ATOM 905 CB CYS A 59 2.919 1.746 6.069 1.00 0.00 C ATOM 906 SG CYS A 59 2.399 3.070 7.206 1.00 0.00 S ATOM 0 H CYS A 59 4.346 2.796 4.332 1.00 0.00 H new ATOM 0 HA CYS A 59 4.872 1.810 6.967 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.554 1.977 5.068 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.446 0.813 6.374 1.00 0.00 H new ATOM 0 HG CYS A 59 1.496 3.807 6.630 1.00 0.00 H new ATOM 911 N ILE A 60 5.102 -0.236 4.491 1.00 0.00 N ATOM 912 CA ILE A 60 5.426 -1.603 4.103 1.00 0.00 C ATOM 913 C ILE A 60 6.611 -2.136 4.900 1.00 0.00 C ATOM 914 O ILE A 60 6.642 -3.307 5.278 1.00 0.00 O ATOM 915 CB ILE A 60 5.749 -1.699 2.599 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.339 -3.068 2.053 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.231 -1.449 2.359 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.467 -3.182 0.550 1.00 0.00 C ATOM 0 H ILE A 60 5.175 0.446 3.736 1.00 0.00 H new ATOM 0 HA ILE A 60 4.546 -2.209 4.318 1.00 0.00 H new ATOM 0 HB ILE A 60 5.181 -0.933 2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 60 5.955 -3.836 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.306 -3.269 2.338 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.444 -1.520 1.292 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.495 -0.453 2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.817 -2.194 2.896 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.160 -4.179 0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.830 -2.437 0.073 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.504 -3.013 0.259 1.00 0.00 H new ATOM 930 N ASP A 61 7.584 -1.268 5.154 1.00 0.00 N ATOM 931 CA ASP A 61 8.771 -1.650 5.911 1.00 0.00 C ATOM 932 C ASP A 61 8.489 -1.631 7.410 1.00 0.00 C ATOM 933 O ASP A 61 9.357 -1.957 8.220 1.00 0.00 O ATOM 934 CB ASP A 61 9.933 -0.709 5.586 1.00 0.00 C ATOM 935 CG ASP A 61 9.468 0.699 5.274 1.00 0.00 C ATOM 936 OD1 ASP A 61 8.934 0.916 4.165 1.00 0.00 O ATOM 937 OD2 ASP A 61 9.638 1.585 6.137 1.00 0.00 O ATOM 0 H ASP A 61 7.574 -0.295 4.847 1.00 0.00 H new ATOM 0 HA ASP A 61 9.044 -2.665 5.624 1.00 0.00 H new ATOM 0 HB2 ASP A 61 10.622 -0.682 6.430 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.488 -1.102 4.734 1.00 0.00 H new ATOM 942 N LYS A 62 7.270 -1.246 7.773 1.00 0.00 N ATOM 943 CA LYS A 62 6.873 -1.186 9.175 1.00 0.00 C ATOM 944 C LYS A 62 5.794 -2.220 9.480 1.00 0.00 C ATOM 945 O LYS A 62 5.170 -2.185 10.541 1.00 0.00 O ATOM 946 CB LYS A 62 6.363 0.215 9.520 1.00 0.00 C ATOM 947 CG LYS A 62 7.384 1.312 9.275 1.00 0.00 C ATOM 948 CD LYS A 62 8.282 1.519 10.483 1.00 0.00 C ATOM 949 CE LYS A 62 8.766 2.958 10.578 1.00 0.00 C ATOM 950 NZ LYS A 62 9.218 3.300 11.955 1.00 0.00 N ATOM 0 H LYS A 62 6.540 -0.971 7.116 1.00 0.00 H new ATOM 0 HA LYS A 62 7.748 -1.410 9.785 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.470 0.423 8.930 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.064 0.236 10.568 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.993 1.056 8.408 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.869 2.243 9.040 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.739 1.256 11.391 1.00 0.00 H new ATOM 0 HD3 LYS A 62 9.139 0.849 10.419 1.00 0.00 H new ATOM 0 HE2 LYS A 62 9.587 3.112 9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.962 3.632 10.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.540 4.289 11.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.428 3.177 12.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.002 2.674 12.229 1.00 0.00 H new ATOM 964 N ILE A 63 5.581 -3.140 8.545 1.00 0.00 N ATOM 965 CA ILE A 63 4.580 -4.185 8.716 1.00 0.00 C ATOM 966 C ILE A 63 5.045 -5.231 9.725 1.00 0.00 C ATOM 967 O ILE A 63 6.231 -5.551 9.801 1.00 0.00 O ATOM 968 CB ILE A 63 4.261 -4.883 7.381 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.598 -3.901 6.413 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.365 -6.090 7.615 1.00 0.00 C ATOM 971 CD1 ILE A 63 3.257 -4.512 5.072 1.00 0.00 C ATOM 0 H ILE A 63 6.089 -3.183 7.661 1.00 0.00 H new ATOM 0 HA ILE A 63 3.677 -3.700 9.088 1.00 0.00 H new ATOM 0 HB ILE A 63 5.194 -5.229 6.937 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.687 -3.513 6.869 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.263 -3.052 6.258 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.148 -6.573 6.662 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.871 -6.797 8.273 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.433 -5.767 8.078 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.790 -3.759 4.437 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.168 -4.875 4.595 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.567 -5.343 5.216 1.00 0.00 H new