USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=10 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= -0.23 X(o=1.2,f=0.95) USER MOD Set 1.2: A 48 CYS SG : rot 149:sc= 0.514 USER MOD Set 1.3: A 51 CYS SG : rot -55:sc= 0.872 USER MOD Set 2.1: A 31 CYS SG : rot 142:sc= -0.585 USER MOD Set 2.2: A 34 CYS SG : rot -46:sc= -0.626 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -0.273 K(o=-2.4,f=-5.8) USER MOD Set 2.4: A 59 CYS SG : rot 132:sc= -0.937 USER MOD Set 3.1: A 13 HIS :FLIP no HD1:sc= -0.972 F(o=-3.4!,f=-1.4) USER MOD Set 3.2: A 46 TYR OH : rot 60:sc= -0.423 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=-0.11) 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= -0.424! C(o=-0.42!,f=-1.8!) USER MOD Single : A 52 ASN : amide:sc= -0.699 X(o=-0.7,f=-0.74) 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 5.095 -7.751 -7.742 1.00 0.00 N ATOM 138 CA ILE A 12 4.533 -8.071 -6.436 1.00 0.00 C ATOM 139 C ILE A 12 5.612 -8.064 -5.358 1.00 0.00 C ATOM 140 O ILE A 12 6.713 -8.575 -5.563 1.00 0.00 O ATOM 141 CB ILE A 12 3.839 -9.445 -6.443 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.842 -9.531 -7.600 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.138 -9.692 -5.114 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.306 -10.926 -7.834 1.00 0.00 C ATOM 0 HA ILE A 12 3.794 -7.302 -6.213 1.00 0.00 H new ATOM 0 HB ILE A 12 4.596 -10.217 -6.582 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.008 -8.859 -7.400 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.324 -9.178 -8.512 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.652 -10.667 -5.135 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.870 -9.668 -4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.389 -8.917 -4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.605 -10.911 -8.669 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.132 -11.599 -8.065 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.794 -11.274 -6.937 1.00 0.00 H new ATOM 156 N HIS A 13 5.287 -7.484 -4.207 1.00 0.00 N ATOM 157 CA HIS A 13 6.227 -7.413 -3.093 1.00 0.00 C ATOM 158 C HIS A 13 5.970 -8.535 -2.092 1.00 0.00 C ATOM 159 O HIS A 13 5.018 -8.480 -1.314 1.00 0.00 O ATOM 160 CB HIS A 13 6.123 -6.056 -2.395 1.00 0.00 C ATOM 161 CG HIS A 13 6.078 -4.897 -3.342 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.401 -4.727 -4.502 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.791 -3.734 -3.142 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.714 -3.477 -4.977 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.553 -2.898 -4.138 1.00 0.00 N flip ATOM 0 H HIS A 13 4.380 -7.056 -4.021 1.00 0.00 H new ATOM 0 HA HIS A 13 7.234 -7.531 -3.492 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.226 -6.043 -1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.975 -5.935 -1.726 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.442 -3.537 -2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.335 -3.039 -5.889 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.950 -1.964 -4.241 1.00 0.00 H new ATOM 173 N TYR A 14 6.823 -9.553 -2.119 1.00 0.00 N ATOM 174 CA TYR A 14 6.686 -10.690 -1.216 1.00 0.00 C ATOM 175 C TYR A 14 7.173 -10.334 0.185 1.00 0.00 C ATOM 176 O TYR A 14 7.991 -11.045 0.768 1.00 0.00 O ATOM 177 CB TYR A 14 7.468 -11.890 -1.752 1.00 0.00 C ATOM 178 CG TYR A 14 7.088 -12.281 -3.161 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.755 -12.398 -3.536 1.00 0.00 C ATOM 180 CD2 TYR A 14 8.063 -12.531 -4.120 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.404 -12.756 -4.823 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.720 -12.888 -5.409 1.00 0.00 C ATOM 183 CZ TYR A 14 6.390 -13.000 -5.757 1.00 0.00 C ATOM 184 OH TYR A 14 6.044 -13.354 -7.041 1.00 0.00 O ATOM 0 H TYR A 14 7.617 -9.614 -2.757 1.00 0.00 H new ATOM 0 HA TYR A 14 5.629 -10.951 -1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.533 -11.661 -1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.307 -12.742 -1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.980 -12.206 -2.809 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.106 -12.445 -3.852 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.363 -12.845 -5.097 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.490 -13.079 -6.142 1.00 0.00 H new ATOM 0 HH TYR A 14 6.856 -13.489 -7.573 1.00 0.00 H new ATOM 194 N ILE A 15 6.663 -9.229 0.719 1.00 0.00 N ATOM 195 CA ILE A 15 7.044 -8.780 2.052 1.00 0.00 C ATOM 196 C ILE A 15 6.178 -9.437 3.122 1.00 0.00 C ATOM 197 O ILE A 15 4.968 -9.582 2.955 1.00 0.00 O ATOM 198 CB ILE A 15 6.929 -7.250 2.184 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.236 -6.580 1.752 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.579 -6.866 3.614 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.253 -6.174 0.295 1.00 0.00 C ATOM 0 H ILE A 15 5.985 -8.629 0.249 1.00 0.00 H new ATOM 0 HA ILE A 15 8.084 -9.073 2.199 1.00 0.00 H new ATOM 0 HB ILE A 15 6.130 -6.903 1.529 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.404 -5.697 2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.065 -7.263 1.940 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.501 -5.781 3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.626 -7.318 3.889 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.358 -7.223 4.288 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.209 -5.706 0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.117 -7.056 -0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.446 -5.467 0.105 1.00 0.00 H new ATOM 213 N LYS A 16 6.808 -9.832 4.223 1.00 0.00 N ATOM 214 CA LYS A 16 6.097 -10.472 5.324 1.00 0.00 C ATOM 215 C LYS A 16 5.163 -11.561 4.808 1.00 0.00 C ATOM 216 O LYS A 16 4.172 -11.899 5.455 1.00 0.00 O ATOM 217 CB LYS A 16 5.299 -9.433 6.115 1.00 0.00 C ATOM 218 CG LYS A 16 6.163 -8.361 6.756 1.00 0.00 C ATOM 219 CD LYS A 16 6.776 -8.844 8.060 1.00 0.00 C ATOM 220 CE LYS A 16 7.999 -8.023 8.438 1.00 0.00 C ATOM 221 NZ LYS A 16 8.895 -8.761 9.370 1.00 0.00 N ATOM 0 H LYS A 16 7.810 -9.720 4.377 1.00 0.00 H new ATOM 0 HA LYS A 16 6.835 -10.932 5.982 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.578 -8.957 5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.728 -9.941 6.893 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.955 -8.071 6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.561 -7.472 6.943 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.035 -8.782 8.857 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.056 -9.893 7.965 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.551 -7.758 7.537 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.681 -7.090 8.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.717 -8.168 9.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.376 -8.992 10.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.219 -9.639 8.917 1.00 0.00 H new ATOM 235 N ASN A 17 5.486 -12.108 3.640 1.00 0.00 N ATOM 236 CA ASN A 17 4.675 -13.160 3.038 1.00 0.00 C ATOM 237 C ASN A 17 3.380 -12.590 2.467 1.00 0.00 C ATOM 238 O ASN A 17 2.335 -13.239 2.503 1.00 0.00 O ATOM 239 CB ASN A 17 4.357 -14.242 4.072 1.00 0.00 C ATOM 240 CG ASN A 17 4.201 -15.613 3.444 1.00 0.00 C ATOM 241 OD1 ASN A 17 5.106 -16.107 2.773 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.047 -16.236 3.661 1.00 0.00 N ATOM 0 H ASN A 17 6.303 -11.840 3.092 1.00 0.00 H new ATOM 0 HA ASN A 17 5.247 -13.603 2.222 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.153 -14.275 4.816 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.439 -13.980 4.598 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.885 -17.162 3.264 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.324 -15.788 4.224 1.00 0.00 H new ATOM 249 N HIS A 18 3.458 -11.372 1.940 1.00 0.00 N ATOM 250 CA HIS A 18 2.293 -10.714 1.360 1.00 0.00 C ATOM 251 C HIS A 18 2.432 -10.598 -0.154 1.00 0.00 C ATOM 252 O HIS A 18 3.432 -11.030 -0.729 1.00 0.00 O ATOM 253 CB HIS A 18 2.107 -9.327 1.974 1.00 0.00 C ATOM 254 CG HIS A 18 1.374 -9.342 3.280 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.016 -9.132 3.384 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.819 -9.548 4.541 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.343 -9.205 4.654 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.733 -9.456 5.377 1.00 0.00 N ATOM 0 H HIS A 18 4.316 -10.821 1.903 1.00 0.00 H new ATOM 0 HA HIS A 18 1.416 -11.322 1.581 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.086 -8.870 2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.564 -8.697 1.270 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.839 -9.748 4.836 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.346 -9.081 5.035 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.754 -9.564 6.391 1.00 0.00 H new ATOM 266 N GLU A 19 1.423 -10.016 -0.794 1.00 0.00 N ATOM 267 CA GLU A 19 1.434 -9.846 -2.243 1.00 0.00 C ATOM 268 C GLU A 19 1.168 -8.392 -2.623 1.00 0.00 C ATOM 269 O GLU A 19 0.632 -8.106 -3.693 1.00 0.00 O ATOM 270 CB GLU A 19 0.387 -10.753 -2.892 1.00 0.00 C ATOM 271 CG GLU A 19 0.845 -12.193 -3.051 1.00 0.00 C ATOM 272 CD GLU A 19 0.684 -13.001 -1.776 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.634 -12.389 -0.689 1.00 0.00 O ATOM 274 OE2 GLU A 19 0.608 -14.243 -1.868 1.00 0.00 O ATOM 0 H GLU A 19 0.588 -9.654 -0.333 1.00 0.00 H new ATOM 0 HA GLU A 19 2.423 -10.124 -2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.522 -10.734 -2.290 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.129 -10.352 -3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.275 -12.666 -3.851 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.892 -12.206 -3.355 1.00 0.00 H new ATOM 281 N PHE A 20 1.546 -7.477 -1.736 1.00 0.00 N ATOM 282 CA PHE A 20 1.348 -6.052 -1.977 1.00 0.00 C ATOM 283 C PHE A 20 1.701 -5.689 -3.416 1.00 0.00 C ATOM 284 O PHE A 20 2.850 -5.824 -3.837 1.00 0.00 O ATOM 285 CB PHE A 20 2.197 -5.227 -1.008 1.00 0.00 C ATOM 286 CG PHE A 20 1.875 -5.482 0.437 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.583 -5.321 0.912 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.864 -5.882 1.321 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.284 -5.554 2.241 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.572 -6.116 2.651 1.00 0.00 C ATOM 291 CZ PHE A 20 1.280 -5.953 3.112 1.00 0.00 C ATOM 0 H PHE A 20 1.991 -7.697 -0.845 1.00 0.00 H new ATOM 0 HA PHE A 20 0.295 -5.824 -1.812 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.250 -5.448 -1.182 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.054 -4.168 -1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.199 -5.010 0.236 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.876 -6.012 0.966 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.727 -5.424 2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.353 -6.426 3.329 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.049 -6.137 4.151 1.00 0.00 H new ATOM 301 N ILE A 21 0.705 -5.228 -4.164 1.00 0.00 N ATOM 302 CA ILE A 21 0.910 -4.845 -5.556 1.00 0.00 C ATOM 303 C ILE A 21 0.688 -3.349 -5.753 1.00 0.00 C ATOM 304 O ILE A 21 -0.350 -2.810 -5.370 1.00 0.00 O ATOM 305 CB ILE A 21 -0.031 -5.621 -6.498 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.509 -7.031 -6.743 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.195 -4.874 -7.813 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.291 -7.815 -7.761 1.00 0.00 C ATOM 0 H ILE A 21 -0.252 -5.110 -3.830 1.00 0.00 H new ATOM 0 HA ILE A 21 1.943 -5.092 -5.803 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.010 -5.704 -6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.543 -6.962 -7.080 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.517 -7.577 -5.800 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.862 -5.434 -8.469 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.618 -3.888 -7.621 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.777 -4.764 -8.293 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.148 -8.805 -7.885 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.320 -7.915 -7.416 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.278 -7.290 -8.716 1.00 0.00 H new ATOM 320 N ALA A 22 1.669 -2.685 -6.354 1.00 0.00 N ATOM 321 CA ALA A 22 1.579 -1.253 -6.606 1.00 0.00 C ATOM 322 C ALA A 22 0.225 -0.883 -7.203 1.00 0.00 C ATOM 323 O ALA A 22 -0.167 -1.403 -8.248 1.00 0.00 O ATOM 324 CB ALA A 22 2.703 -0.807 -7.529 1.00 0.00 C ATOM 0 H ALA A 22 2.536 -3.116 -6.676 1.00 0.00 H new ATOM 0 HA ALA A 22 1.680 -0.736 -5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.623 0.265 -7.708 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.664 -1.026 -7.064 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.628 -1.340 -8.477 1.00 0.00 H new ATOM 330 N THR A 23 -0.488 0.016 -6.531 1.00 0.00 N ATOM 331 CA THR A 23 -1.799 0.453 -6.993 1.00 0.00 C ATOM 332 C THR A 23 -2.042 1.918 -6.650 1.00 0.00 C ATOM 333 O THR A 23 -1.562 2.416 -5.632 1.00 0.00 O ATOM 334 CB THR A 23 -2.924 -0.401 -6.378 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.159 -0.145 -7.058 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.083 -0.099 -4.896 1.00 0.00 C ATOM 0 H THR A 23 -0.179 0.456 -5.664 1.00 0.00 H new ATOM 0 HA THR A 23 -1.811 0.330 -8.076 1.00 0.00 H new ATOM 0 HB THR A 23 -2.658 -1.452 -6.492 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.869 -0.692 -6.663 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.883 -0.714 -4.483 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.150 -0.321 -4.377 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.330 0.954 -4.764 1.00 0.00 H new ATOM 344 N PHE A 24 -2.793 2.604 -7.507 1.00 0.00 N ATOM 345 CA PHE A 24 -3.100 4.014 -7.293 1.00 0.00 C ATOM 346 C PHE A 24 -4.458 4.178 -6.618 1.00 0.00 C ATOM 347 O PHE A 24 -5.500 3.909 -7.217 1.00 0.00 O ATOM 348 CB PHE A 24 -3.087 4.767 -8.626 1.00 0.00 C ATOM 349 CG PHE A 24 -3.076 6.261 -8.469 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.945 6.914 -8.007 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.197 7.011 -8.785 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.932 8.289 -7.862 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.190 8.386 -8.642 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.057 9.025 -8.179 1.00 0.00 C ATOM 0 H PHE A 24 -3.199 2.207 -8.354 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.335 4.432 -6.638 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.210 4.463 -9.198 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.962 4.477 -9.207 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.063 6.343 -7.757 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.086 6.516 -9.147 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.044 8.787 -7.502 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.070 8.960 -8.892 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.050 10.099 -8.065 1.00 0.00 H new ATOM 436 N PHE A 30 -8.047 3.962 4.029 1.00 0.00 N ATOM 437 CA PHE A 30 -7.674 3.888 5.437 1.00 0.00 C ATOM 438 C PHE A 30 -6.548 2.880 5.650 1.00 0.00 C ATOM 439 O PHE A 30 -6.782 1.673 5.706 1.00 0.00 O ATOM 440 CB PHE A 30 -8.887 3.502 6.287 1.00 0.00 C ATOM 441 CG PHE A 30 -8.632 3.581 7.765 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.347 4.796 8.369 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.678 2.442 8.551 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.112 4.871 9.728 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.444 2.510 9.912 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.161 3.727 10.501 1.00 0.00 C ATOM 0 HA PHE A 30 -7.320 4.872 5.746 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.721 4.157 6.035 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.191 2.487 6.032 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.308 5.694 7.770 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.899 1.488 8.095 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.890 5.823 10.186 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.482 1.614 10.513 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.978 3.784 11.564 1.00 0.00 H new ATOM 456 N CYS A 31 -5.324 3.386 5.767 1.00 0.00 N ATOM 457 CA CYS A 31 -4.161 2.532 5.972 1.00 0.00 C ATOM 458 C CYS A 31 -4.394 1.565 7.129 1.00 0.00 C ATOM 459 O CYS A 31 -5.312 1.745 7.928 1.00 0.00 O ATOM 460 CB CYS A 31 -2.920 3.384 6.247 1.00 0.00 C ATOM 461 SG CYS A 31 -1.362 2.441 6.273 1.00 0.00 S ATOM 0 H CYS A 31 -5.113 4.383 5.723 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.002 1.952 5.063 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.850 4.161 5.485 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.043 3.888 7.206 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.417 3.149 5.728 1.00 0.00 H new ATOM 466 N SER A 32 -3.554 0.537 7.212 1.00 0.00 N ATOM 467 CA SER A 32 -3.669 -0.461 8.268 1.00 0.00 C ATOM 468 C SER A 32 -2.536 -0.316 9.280 1.00 0.00 C ATOM 469 O SER A 32 -2.694 -0.637 10.457 1.00 0.00 O ATOM 470 CB SER A 32 -3.658 -1.870 7.671 1.00 0.00 C ATOM 471 OG SER A 32 -3.489 -2.850 8.680 1.00 0.00 O ATOM 0 H SER A 32 -2.787 0.374 6.560 1.00 0.00 H new ATOM 0 HA SER A 32 -4.616 -0.300 8.784 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.592 -2.050 7.138 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.853 -1.953 6.941 1.00 0.00 H new ATOM 0 HG SER A 32 -3.487 -3.742 8.273 1.00 0.00 H new ATOM 477 N VAL A 33 -1.392 0.172 8.810 1.00 0.00 N ATOM 478 CA VAL A 33 -0.231 0.360 9.672 1.00 0.00 C ATOM 479 C VAL A 33 -0.350 1.648 10.478 1.00 0.00 C ATOM 480 O VAL A 33 -0.549 1.617 11.694 1.00 0.00 O ATOM 481 CB VAL A 33 1.075 0.399 8.855 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.244 0.809 9.736 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.335 -0.952 8.205 1.00 0.00 C ATOM 0 H VAL A 33 -1.245 0.444 7.838 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.200 -0.491 10.352 1.00 0.00 H new ATOM 0 HB VAL A 33 0.968 1.143 8.066 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.157 0.831 9.142 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.057 1.800 10.151 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.357 0.091 10.548 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.261 -0.908 7.632 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.422 -1.716 8.977 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.508 -1.201 7.540 1.00 0.00 H new ATOM 493 N CYS A 34 -0.227 2.781 9.796 1.00 0.00 N ATOM 494 CA CYS A 34 -0.320 4.082 10.448 1.00 0.00 C ATOM 495 C CYS A 34 -1.775 4.531 10.561 1.00 0.00 C ATOM 496 O CYS A 34 -2.143 5.254 11.486 1.00 0.00 O ATOM 497 CB CYS A 34 0.488 5.124 9.672 1.00 0.00 C ATOM 498 SG CYS A 34 -0.264 5.619 8.088 1.00 0.00 S ATOM 0 H CYS A 34 -0.062 2.825 8.790 1.00 0.00 H new ATOM 0 HA CYS A 34 0.092 3.987 11.453 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.613 6.009 10.295 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.485 4.726 9.480 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.649 4.560 7.441 1.00 0.00 H new ATOM 503 N LYS A 35 -2.597 4.095 9.613 1.00 0.00 N ATOM 504 CA LYS A 35 -4.011 4.449 9.605 1.00 0.00 C ATOM 505 C LYS A 35 -4.203 5.920 9.249 1.00 0.00 C ATOM 506 O LYS A 35 -4.899 6.653 9.951 1.00 0.00 O ATOM 507 CB LYS A 35 -4.639 4.159 10.971 1.00 0.00 C ATOM 508 CG LYS A 35 -4.280 2.791 11.525 1.00 0.00 C ATOM 509 CD LYS A 35 -5.293 1.737 11.110 1.00 0.00 C ATOM 510 CE LYS A 35 -5.227 0.515 12.013 1.00 0.00 C ATOM 511 NZ LYS A 35 -6.373 -0.408 11.781 1.00 0.00 N ATOM 0 H LYS A 35 -2.308 3.496 8.840 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.506 3.842 8.847 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.319 4.924 11.679 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.723 4.235 10.887 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.289 2.503 11.173 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.230 2.840 12.613 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.296 2.162 11.144 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.107 1.439 10.078 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.291 -0.016 11.838 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.222 0.833 13.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.292 -1.228 12.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.265 0.091 11.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.363 -0.732 10.793 1.00 0.00 H new ATOM 676 N GLY A 45 0.562 4.250 -2.914 1.00 0.00 N ATOM 677 CA GLY A 45 0.848 3.314 -1.843 1.00 0.00 C ATOM 678 C GLY A 45 0.857 1.874 -2.315 1.00 0.00 C ATOM 679 O GLY A 45 1.185 1.595 -3.469 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.816 3.555 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.103 3.430 -1.056 1.00 0.00 H new ATOM 683 N TYR A 46 0.498 0.958 -1.423 1.00 0.00 N ATOM 684 CA TYR A 46 0.470 -0.462 -1.755 1.00 0.00 C ATOM 685 C TYR A 46 -0.826 -1.107 -1.276 1.00 0.00 C ATOM 686 O TYR A 46 -1.415 -0.682 -0.282 1.00 0.00 O ATOM 687 CB TYR A 46 1.670 -1.176 -1.131 1.00 0.00 C ATOM 688 CG TYR A 46 2.997 -0.758 -1.722 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.200 -0.758 -3.097 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.050 -0.363 -0.906 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.411 -0.379 -3.641 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.264 0.020 -1.441 1.00 0.00 C ATOM 693 CZ TYR A 46 5.440 0.010 -2.809 1.00 0.00 C ATOM 694 OH TYR A 46 6.648 0.390 -3.347 1.00 0.00 O ATOM 0 H TYR A 46 0.222 1.173 -0.465 1.00 0.00 H new ATOM 0 HA TYR A 46 0.523 -0.558 -2.840 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.681 -0.980 -0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.548 -2.252 -1.257 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.396 -1.060 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.917 -0.355 0.166 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.552 -0.387 -4.712 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.071 0.326 -0.792 1.00 0.00 H new ATOM 0 HH TYR A 46 6.515 1.160 -3.938 1.00 0.00 H new ATOM 704 N LYS A 47 -1.266 -2.138 -1.990 1.00 0.00 N ATOM 705 CA LYS A 47 -2.491 -2.846 -1.639 1.00 0.00 C ATOM 706 C LYS A 47 -2.377 -4.330 -1.975 1.00 0.00 C ATOM 707 O LYS A 47 -2.216 -4.703 -3.137 1.00 0.00 O ATOM 708 CB LYS A 47 -3.686 -2.236 -2.374 1.00 0.00 C ATOM 709 CG LYS A 47 -4.922 -3.119 -2.366 1.00 0.00 C ATOM 710 CD LYS A 47 -6.151 -2.362 -2.838 1.00 0.00 C ATOM 711 CE LYS A 47 -7.418 -2.893 -2.184 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.520 -1.892 -2.215 1.00 0.00 N ATOM 0 H LYS A 47 -0.791 -2.502 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.644 -2.745 -0.564 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.932 -1.277 -1.917 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.402 -2.033 -3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.757 -3.983 -3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.092 -3.499 -1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.038 -1.303 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.237 -2.445 -3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.738 -3.801 -2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.206 -3.167 -1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.365 -2.292 -1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.225 -1.035 -1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.740 -1.649 -3.202 1.00 0.00 H new ATOM 726 N CYS A 48 -2.463 -5.172 -0.951 1.00 0.00 N ATOM 727 CA CYS A 48 -2.371 -6.615 -1.137 1.00 0.00 C ATOM 728 C CYS A 48 -3.595 -7.147 -1.876 1.00 0.00 C ATOM 729 O CYS A 48 -4.722 -7.029 -1.396 1.00 0.00 O ATOM 730 CB CYS A 48 -2.233 -7.317 0.215 1.00 0.00 C ATOM 731 SG CYS A 48 -1.731 -9.065 0.099 1.00 0.00 S ATOM 0 H CYS A 48 -2.596 -4.880 0.017 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.486 -6.823 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.501 -6.779 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.185 -7.258 0.742 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.027 -9.384 1.144 1.00 0.00 H new ATOM 736 N ARG A 49 -3.364 -7.733 -3.047 1.00 0.00 N ATOM 737 CA ARG A 49 -4.446 -8.283 -3.853 1.00 0.00 C ATOM 738 C ARG A 49 -4.913 -9.625 -3.296 1.00 0.00 C ATOM 739 O ARG A 49 -5.689 -10.336 -3.933 1.00 0.00 O ATOM 740 CB ARG A 49 -3.996 -8.450 -5.305 1.00 0.00 C ATOM 741 CG ARG A 49 -2.664 -9.169 -5.450 1.00 0.00 C ATOM 742 CD ARG A 49 -2.577 -9.918 -6.770 1.00 0.00 C ATOM 743 NE ARG A 49 -3.576 -10.979 -6.864 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.452 -12.038 -7.656 1.00 0.00 C ATOM 745 NH1 ARG A 49 -2.375 -12.178 -8.417 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.404 -12.962 -7.687 1.00 0.00 N ATOM 0 H ARG A 49 -2.436 -7.839 -3.458 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.282 -7.584 -3.817 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.760 -9.003 -5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.921 -7.467 -5.769 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.850 -8.447 -5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.535 -9.869 -4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.714 -9.218 -7.594 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.581 -10.347 -6.878 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.415 -10.903 -6.290 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.640 -11.472 -8.395 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.282 -12.992 -9.024 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.233 -12.860 -7.102 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.307 -13.774 -8.296 1.00 0.00 H new ATOM 760 N GLN A 50 -4.433 -9.963 -2.104 1.00 0.00 N ATOM 761 CA GLN A 50 -4.800 -11.220 -1.462 1.00 0.00 C ATOM 762 C GLN A 50 -5.715 -10.975 -0.268 1.00 0.00 C ATOM 763 O GLN A 50 -6.844 -11.465 -0.227 1.00 0.00 O ATOM 764 CB GLN A 50 -3.545 -11.972 -1.011 1.00 0.00 C ATOM 765 CG GLN A 50 -2.591 -12.299 -2.148 1.00 0.00 C ATOM 766 CD GLN A 50 -2.913 -13.620 -2.818 1.00 0.00 C ATOM 767 OE1 GLN A 50 -4.078 -13.941 -3.058 1.00 0.00 O ATOM 768 NE2 GLN A 50 -1.880 -14.396 -3.124 1.00 0.00 N ATOM 0 H GLN A 50 -3.790 -9.385 -1.563 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.338 -11.827 -2.190 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.019 -11.372 -0.268 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.843 -12.898 -0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.629 -11.501 -2.890 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.571 -12.330 -1.764 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.931 -14.091 -2.907 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.035 -15.297 -3.576 1.00 0.00 H new ATOM 777 N CYS A 51 -5.224 -10.213 0.703 1.00 0.00 N ATOM 778 CA CYS A 51 -5.997 -9.903 1.900 1.00 0.00 C ATOM 779 C CYS A 51 -6.653 -8.530 1.782 1.00 0.00 C ATOM 780 O CYS A 51 -7.512 -8.171 2.585 1.00 0.00 O ATOM 781 CB CYS A 51 -5.100 -9.947 3.138 1.00 0.00 C ATOM 782 SG CYS A 51 -3.678 -8.810 3.067 1.00 0.00 S ATOM 0 H CYS A 51 -4.292 -9.798 0.684 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.781 -10.654 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.699 -9.708 4.016 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.732 -10.964 3.271 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.989 -9.043 1.989 1.00 0.00 H new ATOM 787 N ASN A 52 -6.242 -7.768 0.773 1.00 0.00 N ATOM 788 CA ASN A 52 -6.789 -6.435 0.549 1.00 0.00 C ATOM 789 C ASN A 52 -6.343 -5.472 1.647 1.00 0.00 C ATOM 790 O ASN A 52 -7.167 -4.827 2.292 1.00 0.00 O ATOM 791 CB ASN A 52 -8.317 -6.491 0.496 1.00 0.00 C ATOM 792 CG ASN A 52 -8.828 -7.783 -0.112 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.547 -8.544 0.535 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.455 -8.037 -1.361 1.00 0.00 N ATOM 0 H ASN A 52 -5.532 -8.051 0.098 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.411 -6.070 -0.406 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.717 -6.384 1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.689 -5.647 -0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.766 -8.892 -1.822 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.858 -7.377 -1.859 1.00 0.00 H new ATOM 801 N ALA A 53 -5.033 -5.383 1.851 1.00 0.00 N ATOM 802 CA ALA A 53 -4.476 -4.498 2.867 1.00 0.00 C ATOM 803 C ALA A 53 -3.762 -3.311 2.230 1.00 0.00 C ATOM 804 O ALA A 53 -2.663 -3.451 1.692 1.00 0.00 O ATOM 805 CB ALA A 53 -3.525 -5.267 3.772 1.00 0.00 C ATOM 0 H ALA A 53 -4.337 -5.913 1.326 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.299 -4.112 3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.116 -4.594 4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.065 -6.077 4.263 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.712 -5.682 3.177 1.00 0.00 H new ATOM 811 N ALA A 54 -4.393 -2.144 2.294 1.00 0.00 N ATOM 812 CA ALA A 54 -3.816 -0.932 1.724 1.00 0.00 C ATOM 813 C ALA A 54 -2.925 -0.220 2.736 1.00 0.00 C ATOM 814 O ALA A 54 -3.366 0.120 3.834 1.00 0.00 O ATOM 815 CB ALA A 54 -4.917 0.000 1.240 1.00 0.00 C ATOM 0 H ALA A 54 -5.303 -2.011 2.734 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.198 -1.219 0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.472 0.900 0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.511 -0.504 0.477 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.558 0.272 2.078 1.00 0.00 H new ATOM 821 N ILE A 55 -1.670 0.001 2.359 1.00 0.00 N ATOM 822 CA ILE A 55 -0.718 0.674 3.234 1.00 0.00 C ATOM 823 C ILE A 55 0.175 1.628 2.447 1.00 0.00 C ATOM 824 O ILE A 55 0.105 1.689 1.218 1.00 0.00 O ATOM 825 CB ILE A 55 0.169 -0.339 3.984 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.161 -0.993 3.021 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.692 -1.393 4.664 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.289 -1.721 3.719 1.00 0.00 C ATOM 0 H ILE A 55 -1.289 -0.276 1.454 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.302 1.242 3.958 1.00 0.00 H new ATOM 0 HB ILE A 55 0.734 0.192 4.751 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.626 -1.696 2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.582 -0.227 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.052 -2.102 5.190 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.362 -0.911 5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.280 -1.922 3.914 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.954 -2.160 2.975 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.849 -1.018 4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.878 -2.510 4.349 1.00 0.00 H new ATOM 840 N HIS A 56 1.014 2.370 3.162 1.00 0.00 N ATOM 841 CA HIS A 56 1.923 3.319 2.530 1.00 0.00 C ATOM 842 C HIS A 56 3.221 2.634 2.110 1.00 0.00 C ATOM 843 O HIS A 56 3.612 1.618 2.685 1.00 0.00 O ATOM 844 CB HIS A 56 2.228 4.476 3.481 1.00 0.00 C ATOM 845 CG HIS A 56 1.031 5.313 3.809 1.00 0.00 C ATOM 846 ND1 HIS A 56 0.164 5.015 4.840 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.558 6.446 3.239 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.791 5.927 4.887 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.574 6.808 3.927 1.00 0.00 N ATOM 0 H HIS A 56 1.083 2.333 4.179 1.00 0.00 H new ATOM 0 HA HIS A 56 1.435 3.711 1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.645 4.076 4.405 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.993 5.111 3.034 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.991 6.969 2.399 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.610 5.948 5.591 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.153 7.624 3.729 1.00 0.00 H new ATOM 857 N LYS A 57 3.883 3.196 1.105 1.00 0.00 N ATOM 858 CA LYS A 57 5.136 2.641 0.609 1.00 0.00 C ATOM 859 C LYS A 57 6.154 2.502 1.736 1.00 0.00 C ATOM 860 O LYS A 57 6.997 1.604 1.719 1.00 0.00 O ATOM 861 CB LYS A 57 5.706 3.526 -0.501 1.00 0.00 C ATOM 862 CG LYS A 57 6.631 2.789 -1.454 1.00 0.00 C ATOM 863 CD LYS A 57 7.555 3.746 -2.188 1.00 0.00 C ATOM 864 CE LYS A 57 8.857 3.068 -2.588 1.00 0.00 C ATOM 865 NZ LYS A 57 9.810 2.980 -1.446 1.00 0.00 N ATOM 0 H LYS A 57 3.572 4.036 0.618 1.00 0.00 H new ATOM 0 HA LYS A 57 4.930 1.650 0.205 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.882 3.957 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.250 4.355 -0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.225 2.064 -0.898 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.038 2.228 -2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.054 4.127 -3.078 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.771 4.604 -1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.645 2.066 -2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.319 3.622 -3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.684 2.512 -1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.032 3.937 -1.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.379 2.429 -0.676 1.00 0.00 H new ATOM 879 N LYS A 58 6.070 3.396 2.715 1.00 0.00 N ATOM 880 CA LYS A 58 6.982 3.372 3.853 1.00 0.00 C ATOM 881 C LYS A 58 6.455 2.457 4.954 1.00 0.00 C ATOM 882 O LYS A 58 7.230 1.880 5.719 1.00 0.00 O ATOM 883 CB LYS A 58 7.181 4.787 4.404 1.00 0.00 C ATOM 884 CG LYS A 58 5.957 5.341 5.111 1.00 0.00 C ATOM 885 CD LYS A 58 6.218 6.730 5.671 1.00 0.00 C ATOM 886 CE LYS A 58 4.995 7.282 6.386 1.00 0.00 C ATOM 887 NZ LYS A 58 4.962 6.880 7.820 1.00 0.00 N ATOM 0 H LYS A 58 5.380 4.146 2.744 1.00 0.00 H new ATOM 0 HA LYS A 58 7.941 2.984 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.021 4.783 5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.449 5.453 3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.120 5.380 4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.668 4.670 5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.059 6.692 6.363 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.502 7.402 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.992 8.370 6.314 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.092 6.927 5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.113 7.276 8.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.939 5.843 7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.811 7.240 8.301 1.00 0.00 H new ATOM 901 N CYS A 59 5.136 2.326 5.027 1.00 0.00 N ATOM 902 CA CYS A 59 4.504 1.480 6.033 1.00 0.00 C ATOM 903 C CYS A 59 4.808 0.008 5.773 1.00 0.00 C ATOM 904 O CYS A 59 4.679 -0.830 6.666 1.00 0.00 O ATOM 905 CB CYS A 59 2.992 1.707 6.045 1.00 0.00 C ATOM 906 SG CYS A 59 2.462 3.139 7.038 1.00 0.00 S ATOM 0 H CYS A 59 4.482 2.795 4.401 1.00 0.00 H new ATOM 0 HA CYS A 59 4.911 1.750 7.007 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.648 1.842 5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.504 0.811 6.430 1.00 0.00 H new ATOM 0 HG CYS A 59 1.626 3.859 6.350 1.00 0.00 H new ATOM 911 N ILE A 60 5.212 -0.300 4.545 1.00 0.00 N ATOM 912 CA ILE A 60 5.534 -1.669 4.168 1.00 0.00 C ATOM 913 C ILE A 60 6.670 -2.222 5.022 1.00 0.00 C ATOM 914 O ILE A 60 6.673 -3.399 5.383 1.00 0.00 O ATOM 915 CB ILE A 60 5.930 -1.766 2.683 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.564 -3.142 2.122 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.418 -1.499 2.513 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.670 -3.230 0.617 1.00 0.00 C ATOM 0 H ILE A 60 5.324 0.381 3.794 1.00 0.00 H new ATOM 0 HA ILE A 60 4.635 -2.262 4.335 1.00 0.00 H new ATOM 0 HB ILE A 60 5.378 -1.009 2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.217 -3.892 2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.545 -3.388 2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.682 -1.571 1.458 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.652 -0.499 2.878 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.987 -2.235 3.081 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.396 -4.233 0.291 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.997 -2.504 0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.694 -3.016 0.311 1.00 0.00 H new ATOM 930 N ASP A 61 7.632 -1.365 5.344 1.00 0.00 N ATOM 931 CA ASP A 61 8.772 -1.765 6.160 1.00 0.00 C ATOM 932 C ASP A 61 8.425 -1.711 7.643 1.00 0.00 C ATOM 933 O ASP A 61 9.259 -2.009 8.499 1.00 0.00 O ATOM 934 CB ASP A 61 9.975 -0.866 5.871 1.00 0.00 C ATOM 935 CG ASP A 61 11.261 -1.413 6.457 1.00 0.00 C ATOM 936 OD1 ASP A 61 11.670 -2.522 6.058 1.00 0.00 O ATOM 937 OD2 ASP A 61 11.859 -0.730 7.316 1.00 0.00 O ATOM 0 H ASP A 61 7.645 -0.388 5.052 1.00 0.00 H new ATOM 0 HA ASP A 61 9.027 -2.793 5.903 1.00 0.00 H new ATOM 0 HB2 ASP A 61 10.090 -0.753 4.793 1.00 0.00 H new ATOM 0 HB3 ASP A 61 9.788 0.128 6.277 1.00 0.00 H new ATOM 942 N LYS A 62 7.189 -1.327 7.943 1.00 0.00 N ATOM 943 CA LYS A 62 6.730 -1.233 9.324 1.00 0.00 C ATOM 944 C LYS A 62 5.881 -2.445 9.699 1.00 0.00 C ATOM 945 O LYS A 62 5.978 -2.960 10.813 1.00 0.00 O ATOM 946 CB LYS A 62 5.923 0.051 9.528 1.00 0.00 C ATOM 947 CG LYS A 62 6.695 1.315 9.191 1.00 0.00 C ATOM 948 CD LYS A 62 7.544 1.778 10.363 1.00 0.00 C ATOM 949 CE LYS A 62 7.910 3.250 10.238 1.00 0.00 C ATOM 950 NZ LYS A 62 8.090 3.892 11.570 1.00 0.00 N ATOM 0 H LYS A 62 6.486 -1.076 7.248 1.00 0.00 H new ATOM 0 HA LYS A 62 7.606 -1.211 9.972 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.026 0.008 8.911 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.594 0.102 10.566 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.334 1.133 8.327 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.998 2.105 8.911 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.001 1.615 11.294 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.453 1.179 10.415 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.829 3.348 9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.129 3.773 9.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.338 4.894 11.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.205 3.821 12.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.852 3.410 12.088 1.00 0.00 H new ATOM 964 N ILE A 63 5.053 -2.894 8.763 1.00 0.00 N ATOM 965 CA ILE A 63 4.190 -4.045 8.996 1.00 0.00 C ATOM 966 C ILE A 63 4.864 -5.060 9.912 1.00 0.00 C ATOM 967 O ILE A 63 6.042 -5.375 9.746 1.00 0.00 O ATOM 968 CB ILE A 63 3.808 -4.738 7.674 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.002 -3.786 6.788 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.018 -6.008 7.951 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.580 -4.398 5.470 1.00 0.00 C ATOM 0 H ILE A 63 4.961 -2.478 7.836 1.00 0.00 H new ATOM 0 HA ILE A 63 3.286 -3.670 9.476 1.00 0.00 H new ATOM 0 HB ILE A 63 4.722 -5.009 7.146 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.113 -3.463 7.330 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.597 -2.894 6.591 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.755 -6.486 7.007 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.624 -6.690 8.547 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.108 -5.759 8.497 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.013 -3.667 4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.465 -4.696 4.907 1.00 0.00 H new ATOM 0 HD13 ILE A 63 1.958 -5.273 5.658 1.00 0.00 H new