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= -0.5 X(o=1.2,f=1.3) USER MOD Set 1.2: A 48 CYS SG : rot 150:sc= 0.943 USER MOD Set 1.3: A 51 CYS SG : rot -52:sc= 0.774 USER MOD Set 2.1: A 31 CYS SG : rot 146:sc= -1.01 USER MOD Set 2.2: A 34 CYS SG : rot -44:sc= -0.263 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -0.297 K(o=-2.5,f=-5.3) USER MOD Set 2.4: A 58 LYS NZ :NH3+ -141:sc= -0.015 (180deg=-0.47) USER MOD Set 2.5: A 59 CYS SG : rot 133:sc= -0.932 USER MOD Set 3.1: A 13 HIS : no HD1:sc= -2.92! K(o=-2.9!,f=-0.97) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.0261 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) 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= -0.195 X(o=-0.19,f=-0.14) USER MOD Single : A 52 ASN : amide:sc= -0.519 X(o=-0.52,f=-0.96) USER MOD Single : A 57 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 5.118 -7.699 -7.780 1.00 0.00 N ATOM 138 CA ILE A 12 4.583 -8.113 -6.489 1.00 0.00 C ATOM 139 C ILE A 12 5.672 -8.129 -5.422 1.00 0.00 C ATOM 140 O ILE A 12 6.769 -8.643 -5.648 1.00 0.00 O ATOM 141 CB ILE A 12 3.938 -9.509 -6.569 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.897 -9.550 -7.691 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.302 -9.875 -5.236 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.171 -10.874 -7.792 1.00 0.00 C ATOM 0 HA ILE A 12 3.820 -7.384 -6.215 1.00 0.00 H new ATOM 0 HB ILE A 12 4.715 -10.240 -6.792 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.168 -8.756 -7.529 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.389 -9.341 -8.641 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.850 -10.864 -5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.065 -9.880 -4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.534 -9.143 -4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.449 -10.832 -8.607 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.890 -11.670 -7.985 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.650 -11.076 -6.856 1.00 0.00 H new ATOM 156 N HIS A 13 5.363 -7.564 -4.260 1.00 0.00 N ATOM 157 CA HIS A 13 6.315 -7.517 -3.155 1.00 0.00 C ATOM 158 C HIS A 13 6.045 -8.636 -2.156 1.00 0.00 C ATOM 159 O HIS A 13 5.089 -8.574 -1.382 1.00 0.00 O ATOM 160 CB HIS A 13 6.244 -6.160 -2.452 1.00 0.00 C ATOM 161 CG HIS A 13 6.247 -4.996 -3.394 1.00 0.00 C ATOM 162 ND1 HIS A 13 7.040 -3.882 -3.211 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.549 -4.777 -4.532 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.827 -3.028 -4.196 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.927 -3.547 -5.012 1.00 0.00 N ATOM 0 H HIS A 13 4.461 -7.132 -4.058 1.00 0.00 H new ATOM 0 HA HIS A 13 7.316 -7.655 -3.564 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.340 -6.122 -1.844 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.090 -6.068 -1.771 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.828 -5.445 -4.980 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.307 -2.068 -4.314 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.571 -3.106 -5.860 1.00 0.00 H new ATOM 173 N TYR A 14 6.892 -9.659 -2.177 1.00 0.00 N ATOM 174 CA TYR A 14 6.743 -10.795 -1.275 1.00 0.00 C ATOM 175 C TYR A 14 7.222 -10.441 0.130 1.00 0.00 C ATOM 176 O TYR A 14 8.044 -11.148 0.713 1.00 0.00 O ATOM 177 CB TYR A 14 7.524 -12.000 -1.804 1.00 0.00 C ATOM 178 CG TYR A 14 6.740 -12.846 -2.781 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.860 -12.264 -3.685 1.00 0.00 C ATOM 180 CD2 TYR A 14 6.881 -14.229 -2.802 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.142 -13.034 -4.579 1.00 0.00 C ATOM 182 CE2 TYR A 14 6.168 -15.006 -3.694 1.00 0.00 C ATOM 183 CZ TYR A 14 5.300 -14.404 -4.581 1.00 0.00 C ATOM 184 OH TYR A 14 4.587 -15.175 -5.470 1.00 0.00 O ATOM 0 H TYR A 14 7.690 -9.725 -2.809 1.00 0.00 H new ATOM 0 HA TYR A 14 5.685 -11.050 -1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.434 -11.648 -2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.831 -12.621 -0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.735 -11.191 -3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.560 -14.704 -2.109 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.460 -12.565 -5.273 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.289 -16.079 -3.697 1.00 0.00 H new ATOM 0 HH TYR A 14 4.815 -16.119 -5.341 1.00 0.00 H new ATOM 194 N ILE A 15 6.700 -9.343 0.666 1.00 0.00 N ATOM 195 CA ILE A 15 7.072 -8.896 2.002 1.00 0.00 C ATOM 196 C ILE A 15 6.179 -9.529 3.063 1.00 0.00 C ATOM 197 O ILE A 15 4.985 -9.737 2.842 1.00 0.00 O ATOM 198 CB ILE A 15 6.990 -7.363 2.126 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.320 -6.724 1.718 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.620 -6.965 3.547 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.377 -6.328 0.259 1.00 0.00 C ATOM 0 H ILE A 15 6.019 -8.747 0.196 1.00 0.00 H new ATOM 0 HA ILE A 15 8.103 -9.211 2.164 1.00 0.00 H new ATOM 0 HB ILE A 15 6.212 -7.001 1.454 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.493 -5.841 2.333 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.129 -7.423 1.928 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.566 -5.879 3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.652 -7.394 3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.377 -7.337 4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.347 -5.882 0.041 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.235 -7.211 -0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.589 -5.605 0.047 1.00 0.00 H new ATOM 213 N LYS A 16 6.763 -9.833 4.217 1.00 0.00 N ATOM 214 CA LYS A 16 6.020 -10.440 5.315 1.00 0.00 C ATOM 215 C LYS A 16 5.048 -11.496 4.797 1.00 0.00 C ATOM 216 O LYS A 16 3.961 -11.675 5.345 1.00 0.00 O ATOM 217 CB LYS A 16 5.256 -9.368 6.096 1.00 0.00 C ATOM 218 CG LYS A 16 6.156 -8.333 6.748 1.00 0.00 C ATOM 219 CD LYS A 16 6.820 -8.883 8.000 1.00 0.00 C ATOM 220 CE LYS A 16 8.188 -8.256 8.226 1.00 0.00 C ATOM 221 NZ LYS A 16 9.271 -9.041 7.573 1.00 0.00 N ATOM 0 H LYS A 16 7.750 -9.669 4.416 1.00 0.00 H new ATOM 0 HA LYS A 16 6.735 -10.925 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.565 -8.863 5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.655 -9.851 6.866 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.920 -8.015 6.039 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.571 -7.449 7.003 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.184 -8.692 8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.924 -9.965 7.913 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.190 -7.238 7.835 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.384 -8.187 9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.187 -8.582 7.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.285 -10.005 7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.098 -9.086 6.548 1.00 0.00 H new ATOM 235 N ASN A 17 5.447 -12.192 3.738 1.00 0.00 N ATOM 236 CA ASN A 17 4.612 -13.230 3.146 1.00 0.00 C ATOM 237 C ASN A 17 3.336 -12.634 2.560 1.00 0.00 C ATOM 238 O ASN A 17 2.253 -13.206 2.691 1.00 0.00 O ATOM 239 CB ASN A 17 4.260 -14.288 4.193 1.00 0.00 C ATOM 240 CG ASN A 17 5.253 -15.434 4.216 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.444 -15.233 4.453 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.766 -16.644 3.965 1.00 0.00 N ATOM 0 H ASN A 17 6.344 -12.056 3.272 1.00 0.00 H new ATOM 0 HA ASN A 17 5.176 -13.699 2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.224 -13.822 5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.263 -14.679 3.989 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.387 -17.453 3.964 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.771 -16.764 3.774 1.00 0.00 H new ATOM 249 N HIS A 18 3.470 -11.480 1.914 1.00 0.00 N ATOM 250 CA HIS A 18 2.328 -10.806 1.306 1.00 0.00 C ATOM 251 C HIS A 18 2.533 -10.639 -0.196 1.00 0.00 C ATOM 252 O HIS A 18 3.535 -11.088 -0.749 1.00 0.00 O ATOM 253 CB HIS A 18 2.110 -9.439 1.959 1.00 0.00 C ATOM 254 CG HIS A 18 1.388 -9.510 3.268 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.019 -9.383 3.381 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.852 -9.696 4.526 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.328 -9.488 4.651 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.766 -9.678 5.367 1.00 0.00 N ATOM 0 H HIS A 18 4.358 -10.992 1.798 1.00 0.00 H new ATOM 0 HA HIS A 18 1.444 -11.423 1.467 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.077 -8.960 2.112 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.545 -8.805 1.276 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.884 -9.833 4.815 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.334 -9.429 5.038 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.799 -9.793 6.380 1.00 0.00 H new ATOM 266 N GLU A 19 1.574 -9.990 -0.850 1.00 0.00 N ATOM 267 CA GLU A 19 1.649 -9.766 -2.289 1.00 0.00 C ATOM 268 C GLU A 19 1.355 -8.308 -2.629 1.00 0.00 C ATOM 269 O GLU A 19 0.798 -8.004 -3.684 1.00 0.00 O ATOM 270 CB GLU A 19 0.663 -10.679 -3.022 1.00 0.00 C ATOM 271 CG GLU A 19 1.259 -12.019 -3.423 1.00 0.00 C ATOM 272 CD GLU A 19 0.600 -12.605 -4.655 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.636 -12.474 -4.788 1.00 0.00 O ATOM 274 OE2 GLU A 19 1.318 -13.195 -5.489 1.00 0.00 O ATOM 0 H GLU A 19 0.737 -9.611 -0.407 1.00 0.00 H new ATOM 0 HA GLU A 19 2.663 -10.001 -2.614 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.203 -10.852 -2.383 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.303 -10.169 -3.915 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.326 -11.897 -3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.159 -12.720 -2.594 1.00 0.00 H new ATOM 281 N PHE A 20 1.735 -7.409 -1.726 1.00 0.00 N ATOM 282 CA PHE A 20 1.511 -5.981 -1.928 1.00 0.00 C ATOM 283 C PHE A 20 1.833 -5.578 -3.365 1.00 0.00 C ATOM 284 O PHE A 20 2.993 -5.583 -3.777 1.00 0.00 O ATOM 285 CB PHE A 20 2.367 -5.167 -0.955 1.00 0.00 C ATOM 286 CG PHE A 20 2.011 -5.391 0.487 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.745 -5.084 0.958 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.944 -5.910 1.371 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.415 -5.288 2.284 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.620 -6.116 2.699 1.00 0.00 C ATOM 291 CZ PHE A 20 1.354 -5.807 3.155 1.00 0.00 C ATOM 0 H PHE A 20 2.199 -7.643 -0.848 1.00 0.00 H new ATOM 0 HA PHE A 20 0.458 -5.773 -1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.416 -5.421 -1.106 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.259 -4.108 -1.187 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.007 -4.680 0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.935 -6.156 1.018 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.575 -5.042 2.639 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.356 -6.518 3.379 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.098 -5.971 4.191 1.00 0.00 H new ATOM 301 N ILE A 21 0.797 -5.232 -4.122 1.00 0.00 N ATOM 302 CA ILE A 21 0.968 -4.827 -5.511 1.00 0.00 C ATOM 303 C ILE A 21 0.753 -3.325 -5.675 1.00 0.00 C ATOM 304 O ILE A 21 -0.273 -2.787 -5.264 1.00 0.00 O ATOM 305 CB ILE A 21 -0.003 -5.578 -6.440 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.503 -6.999 -6.700 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.172 -4.824 -7.750 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.250 -7.717 -7.799 1.00 0.00 C ATOM 0 H ILE A 21 -0.170 -5.224 -3.796 1.00 0.00 H new ATOM 0 HA ILE A 21 1.991 -5.078 -5.790 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.975 -5.641 -5.951 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.560 -6.957 -6.962 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.426 -7.578 -5.780 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.861 -5.367 -8.396 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.571 -3.830 -7.549 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.795 -4.734 -8.245 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.162 -8.718 -7.929 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.304 -7.791 -7.530 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.151 -7.161 -8.731 1.00 0.00 H new ATOM 320 N ALA A 22 1.728 -2.657 -6.284 1.00 0.00 N ATOM 321 CA ALA A 22 1.643 -1.219 -6.507 1.00 0.00 C ATOM 322 C ALA A 22 0.306 -0.839 -7.132 1.00 0.00 C ATOM 323 O ALA A 22 -0.074 -1.362 -8.179 1.00 0.00 O ATOM 324 CB ALA A 22 2.792 -0.754 -7.389 1.00 0.00 C ATOM 0 H ALA A 22 2.585 -3.088 -6.631 1.00 0.00 H new ATOM 0 HA ALA A 22 1.717 -0.721 -5.540 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.717 0.322 -7.548 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.740 -0.983 -6.903 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.744 -1.267 -8.350 1.00 0.00 H new ATOM 330 N THR A 23 -0.406 0.077 -6.483 1.00 0.00 N ATOM 331 CA THR A 23 -1.703 0.527 -6.973 1.00 0.00 C ATOM 332 C THR A 23 -1.901 2.017 -6.719 1.00 0.00 C ATOM 333 O THR A 23 -1.348 2.574 -5.769 1.00 0.00 O ATOM 334 CB THR A 23 -2.855 -0.253 -6.312 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.089 0.038 -6.978 1.00 0.00 O ATOM 336 CG2 THR A 23 -2.973 0.104 -4.838 1.00 0.00 C ATOM 0 H THR A 23 -0.106 0.522 -5.616 1.00 0.00 H new ATOM 0 HA THR A 23 -1.717 0.340 -8.047 1.00 0.00 H new ATOM 0 HB THR A 23 -2.639 -1.318 -6.396 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.816 -0.463 -6.553 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.793 -0.459 -4.392 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.042 -0.145 -4.328 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.168 1.172 -4.737 1.00 0.00 H new ATOM 344 N PHE A 24 -2.692 2.658 -7.573 1.00 0.00 N ATOM 345 CA PHE A 24 -2.963 4.085 -7.440 1.00 0.00 C ATOM 346 C PHE A 24 -4.310 4.323 -6.765 1.00 0.00 C ATOM 347 O PHE A 24 -5.364 4.100 -7.363 1.00 0.00 O ATOM 348 CB PHE A 24 -2.940 4.760 -8.814 1.00 0.00 C ATOM 349 CG PHE A 24 -2.777 6.252 -8.746 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.587 6.813 -8.311 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.814 7.092 -9.118 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.435 8.185 -8.248 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.667 8.465 -9.057 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.475 9.012 -8.621 1.00 0.00 C ATOM 0 H PHE A 24 -3.156 2.212 -8.364 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.183 4.521 -6.816 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.125 4.340 -9.403 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.866 4.527 -9.340 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.769 6.171 -8.018 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.747 6.669 -9.459 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.503 8.610 -7.907 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.483 9.110 -9.350 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.358 10.084 -8.572 1.00 0.00 H new ATOM 436 N PHE A 30 -7.977 4.032 4.315 1.00 0.00 N ATOM 437 CA PHE A 30 -7.528 3.662 5.652 1.00 0.00 C ATOM 438 C PHE A 30 -6.349 2.697 5.581 1.00 0.00 C ATOM 439 O PHE A 30 -6.359 1.740 4.806 1.00 0.00 O ATOM 440 CB PHE A 30 -8.676 3.026 6.440 1.00 0.00 C ATOM 441 CG PHE A 30 -8.327 2.732 7.871 1.00 0.00 C ATOM 442 CD1 PHE A 30 -7.941 3.751 8.727 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.388 1.438 8.361 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.620 3.483 10.045 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.068 1.163 9.678 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.685 2.188 10.521 1.00 0.00 C ATOM 0 HA PHE A 30 -7.203 4.568 6.164 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.538 3.693 6.414 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -8.974 2.100 5.949 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.890 4.766 8.361 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.689 0.634 7.706 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.319 4.286 10.702 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.117 0.149 10.047 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.437 1.977 11.551 1.00 0.00 H new ATOM 456 N CYS A 31 -5.330 2.957 6.395 1.00 0.00 N ATOM 457 CA CYS A 31 -4.142 2.114 6.427 1.00 0.00 C ATOM 458 C CYS A 31 -4.228 1.093 7.557 1.00 0.00 C ATOM 459 O CYS A 31 -5.002 1.258 8.500 1.00 0.00 O ATOM 460 CB CYS A 31 -2.887 2.972 6.594 1.00 0.00 C ATOM 461 SG CYS A 31 -1.330 2.025 6.584 1.00 0.00 S ATOM 0 H CYS A 31 -5.304 3.746 7.041 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.084 1.577 5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.856 3.710 5.793 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.959 3.523 7.532 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.396 2.731 6.019 1.00 0.00 H new ATOM 466 N SER A 32 -3.427 0.036 7.457 1.00 0.00 N ATOM 467 CA SER A 32 -3.414 -1.013 8.468 1.00 0.00 C ATOM 468 C SER A 32 -2.223 -0.848 9.408 1.00 0.00 C ATOM 469 O SER A 32 -2.322 -1.112 10.606 1.00 0.00 O ATOM 470 CB SER A 32 -3.367 -2.390 7.804 1.00 0.00 C ATOM 471 OG SER A 32 -3.270 -3.420 8.772 1.00 0.00 O ATOM 0 H SER A 32 -2.778 -0.116 6.685 1.00 0.00 H new ATOM 0 HA SER A 32 -4.330 -0.931 9.053 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.263 -2.537 7.201 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.514 -2.442 7.127 1.00 0.00 H new ATOM 0 HG SER A 32 -3.243 -4.290 8.322 1.00 0.00 H new ATOM 477 N VAL A 33 -1.098 -0.408 8.854 1.00 0.00 N ATOM 478 CA VAL A 33 0.112 -0.206 9.642 1.00 0.00 C ATOM 479 C VAL A 33 -0.005 1.033 10.522 1.00 0.00 C ATOM 480 O VAL A 33 -0.104 0.934 11.745 1.00 0.00 O ATOM 481 CB VAL A 33 1.352 -0.066 8.739 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.575 0.304 9.565 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.593 -1.352 7.962 1.00 0.00 C ATOM 0 H VAL A 33 -0.999 -0.185 7.864 1.00 0.00 H new ATOM 0 HA VAL A 33 0.229 -1.086 10.274 1.00 0.00 H new ATOM 0 HB VAL A 33 1.170 0.736 8.023 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.441 0.399 8.910 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.398 1.253 10.072 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.763 -0.474 10.305 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.473 -1.235 7.329 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.754 -2.174 8.660 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.725 -1.569 7.340 1.00 0.00 H new ATOM 493 N CYS A 34 0.008 2.203 9.891 1.00 0.00 N ATOM 494 CA CYS A 34 -0.098 3.465 10.614 1.00 0.00 C ATOM 495 C CYS A 34 -1.558 3.869 10.794 1.00 0.00 C ATOM 496 O CYS A 34 -1.913 4.543 11.761 1.00 0.00 O ATOM 497 CB CYS A 34 0.660 4.567 9.872 1.00 0.00 C ATOM 498 SG CYS A 34 -0.173 5.156 8.363 1.00 0.00 S ATOM 0 H CYS A 34 0.091 2.303 8.879 1.00 0.00 H new ATOM 0 HA CYS A 34 0.346 3.328 11.600 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.805 5.411 10.547 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.650 4.197 9.607 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.625 4.139 7.692 1.00 0.00 H new ATOM 503 N LYS A 35 -2.402 3.451 9.856 1.00 0.00 N ATOM 504 CA LYS A 35 -3.824 3.767 9.910 1.00 0.00 C ATOM 505 C LYS A 35 -4.054 5.268 9.767 1.00 0.00 C ATOM 506 O LYS A 35 -4.743 5.880 10.583 1.00 0.00 O ATOM 507 CB LYS A 35 -4.428 3.271 11.225 1.00 0.00 C ATOM 508 CG LYS A 35 -4.154 1.803 11.506 1.00 0.00 C ATOM 509 CD LYS A 35 -4.535 1.426 12.928 1.00 0.00 C ATOM 510 CE LYS A 35 -4.140 -0.007 13.249 1.00 0.00 C ATOM 511 NZ LYS A 35 -5.192 -0.978 12.834 1.00 0.00 N ATOM 0 H LYS A 35 -2.125 2.892 9.049 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.315 3.261 9.078 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.032 3.869 12.045 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.506 3.433 11.204 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.714 1.186 10.803 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.097 1.592 11.344 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.048 2.104 13.628 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.610 1.547 13.062 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.204 -0.248 12.745 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.959 -0.103 14.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.886 -1.944 13.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.078 -0.764 13.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.347 -0.905 11.808 1.00 0.00 H new ATOM 676 N GLY A 45 0.604 4.206 -2.956 1.00 0.00 N ATOM 677 CA GLY A 45 0.828 3.301 -1.844 1.00 0.00 C ATOM 678 C GLY A 45 0.854 1.848 -2.276 1.00 0.00 C ATOM 679 O GLY A 45 1.192 1.539 -3.419 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.773 3.550 -1.361 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.043 3.442 -1.101 1.00 0.00 H new ATOM 683 N TYR A 46 0.498 0.954 -1.361 1.00 0.00 N ATOM 684 CA TYR A 46 0.486 -0.474 -1.651 1.00 0.00 C ATOM 685 C TYR A 46 -0.808 -1.118 -1.163 1.00 0.00 C ATOM 686 O TYR A 46 -1.378 -0.706 -0.152 1.00 0.00 O ATOM 687 CB TYR A 46 1.688 -1.159 -1.000 1.00 0.00 C ATOM 688 CG TYR A 46 3.017 -0.735 -1.584 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.239 -0.771 -2.955 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.049 -0.295 -0.764 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.451 -0.386 -3.493 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.265 0.094 -1.293 1.00 0.00 C ATOM 693 CZ TYR A 46 5.461 0.046 -2.658 1.00 0.00 C ATOM 694 OH TYR A 46 6.670 0.433 -3.189 1.00 0.00 O ATOM 0 H TYR A 46 0.214 1.194 -0.411 1.00 0.00 H new ATOM 0 HA TYR A 46 0.548 -0.600 -2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.684 -0.942 0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.582 -2.239 -1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.450 -1.106 -3.612 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.898 -0.256 0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.608 -0.423 -4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.057 0.433 -0.642 1.00 0.00 H new ATOM 0 HH TYR A 46 7.271 0.710 -2.466 1.00 0.00 H new ATOM 704 N LYS A 47 -1.266 -2.135 -1.887 1.00 0.00 N ATOM 705 CA LYS A 47 -2.490 -2.840 -1.527 1.00 0.00 C ATOM 706 C LYS A 47 -2.393 -4.318 -1.891 1.00 0.00 C ATOM 707 O LYS A 47 -2.262 -4.672 -3.064 1.00 0.00 O ATOM 708 CB LYS A 47 -3.693 -2.207 -2.233 1.00 0.00 C ATOM 709 CG LYS A 47 -4.939 -3.076 -2.206 1.00 0.00 C ATOM 710 CD LYS A 47 -6.169 -2.297 -2.639 1.00 0.00 C ATOM 711 CE LYS A 47 -7.447 -2.943 -2.125 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.653 -2.147 -2.483 1.00 0.00 N ATOM 0 H LYS A 47 -0.807 -2.489 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.624 -2.758 -0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.917 -1.250 -1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.428 -1.999 -3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.800 -3.934 -2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.090 -3.467 -1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.102 -1.274 -2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.201 -2.240 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.538 -3.947 -2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.390 -3.049 -1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.503 -2.620 -2.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.578 -1.197 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.722 -2.067 -3.518 1.00 0.00 H new ATOM 726 N CYS A 48 -2.461 -5.177 -0.880 1.00 0.00 N ATOM 727 CA CYS A 48 -2.382 -6.617 -1.094 1.00 0.00 C ATOM 728 C CYS A 48 -3.601 -7.121 -1.860 1.00 0.00 C ATOM 729 O CYS A 48 -4.740 -6.928 -1.433 1.00 0.00 O ATOM 730 CB CYS A 48 -2.272 -7.347 0.246 1.00 0.00 C ATOM 731 SG CYS A 48 -1.710 -9.075 0.108 1.00 0.00 S ATOM 0 H CYS A 48 -2.571 -4.901 0.096 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.491 -6.822 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.581 -6.802 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.245 -7.331 0.737 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.056 -9.406 1.182 1.00 0.00 H new ATOM 736 N ARG A 49 -3.355 -7.769 -2.995 1.00 0.00 N ATOM 737 CA ARG A 49 -4.432 -8.300 -3.821 1.00 0.00 C ATOM 738 C ARG A 49 -4.945 -9.622 -3.261 1.00 0.00 C ATOM 739 O ARG A 49 -5.681 -10.347 -3.931 1.00 0.00 O ATOM 740 CB ARG A 49 -3.950 -8.495 -5.260 1.00 0.00 C ATOM 741 CG ARG A 49 -2.568 -9.120 -5.360 1.00 0.00 C ATOM 742 CD ARG A 49 -2.388 -9.869 -6.671 1.00 0.00 C ATOM 743 NE ARG A 49 -3.370 -10.939 -6.830 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.394 -11.766 -7.869 1.00 0.00 C ATOM 745 NH1 ARG A 49 -2.496 -11.646 -8.837 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.319 -12.714 -7.942 1.00 0.00 N ATOM 0 H ARG A 49 -2.419 -7.938 -3.363 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.251 -7.581 -3.814 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.664 -9.125 -5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.940 -7.529 -5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.809 -8.342 -5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.416 -9.804 -4.525 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.476 -9.170 -7.503 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.383 -10.290 -6.713 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.076 -11.057 -6.103 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.784 -10.917 -8.785 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.517 -12.283 -9.634 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.012 -12.808 -7.200 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.337 -13.349 -8.740 1.00 0.00 H new ATOM 760 N GLN A 50 -4.552 -9.930 -2.030 1.00 0.00 N ATOM 761 CA GLN A 50 -4.971 -11.166 -1.380 1.00 0.00 C ATOM 762 C GLN A 50 -5.870 -10.875 -0.183 1.00 0.00 C ATOM 763 O GLN A 50 -7.038 -11.263 -0.161 1.00 0.00 O ATOM 764 CB GLN A 50 -3.751 -11.972 -0.932 1.00 0.00 C ATOM 765 CG GLN A 50 -2.634 -12.008 -1.964 1.00 0.00 C ATOM 766 CD GLN A 50 -1.621 -13.103 -1.689 1.00 0.00 C ATOM 767 OE1 GLN A 50 -0.912 -13.070 -0.684 1.00 0.00 O ATOM 768 NE2 GLN A 50 -1.551 -14.082 -2.583 1.00 0.00 N ATOM 0 H GLN A 50 -3.944 -9.340 -1.462 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.538 -11.752 -2.103 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.365 -11.547 -0.005 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.062 -12.993 -0.709 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.064 -12.156 -2.954 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.126 -11.044 -1.978 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.158 -14.069 -3.402 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.890 -14.847 -2.451 1.00 0.00 H new ATOM 777 N CYS A 51 -5.318 -10.189 0.812 1.00 0.00 N ATOM 778 CA CYS A 51 -6.069 -9.845 2.014 1.00 0.00 C ATOM 779 C CYS A 51 -6.682 -8.453 1.892 1.00 0.00 C ATOM 780 O CYS A 51 -7.498 -8.049 2.720 1.00 0.00 O ATOM 781 CB CYS A 51 -5.160 -9.909 3.243 1.00 0.00 C ATOM 782 SG CYS A 51 -3.657 -8.888 3.110 1.00 0.00 S ATOM 0 H CYS A 51 -4.353 -9.860 0.810 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.876 -10.569 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.727 -9.590 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.868 -10.946 3.412 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.036 -9.172 2.004 1.00 0.00 H new ATOM 787 N ASN A 52 -6.284 -7.725 0.854 1.00 0.00 N ATOM 788 CA ASN A 52 -6.793 -6.378 0.623 1.00 0.00 C ATOM 789 C ASN A 52 -6.332 -5.427 1.724 1.00 0.00 C ATOM 790 O ASN A 52 -7.144 -4.747 2.350 1.00 0.00 O ATOM 791 CB ASN A 52 -8.322 -6.395 0.556 1.00 0.00 C ATOM 792 CG ASN A 52 -8.859 -7.649 -0.106 1.00 0.00 C ATOM 793 OD1 ASN A 52 -8.290 -8.141 -1.082 1.00 0.00 O ATOM 794 ND2 ASN A 52 -9.957 -8.173 0.424 1.00 0.00 N ATOM 0 H ASN A 52 -5.610 -8.046 0.159 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.397 -6.023 -0.329 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.728 -6.318 1.565 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.668 -5.520 0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.364 -9.018 0.023 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.394 -7.731 1.233 1.00 0.00 H new ATOM 801 N ALA A 53 -5.024 -5.385 1.952 1.00 0.00 N ATOM 802 CA ALA A 53 -4.454 -4.515 2.973 1.00 0.00 C ATOM 803 C ALA A 53 -3.775 -3.302 2.346 1.00 0.00 C ATOM 804 O ALA A 53 -2.642 -3.389 1.872 1.00 0.00 O ATOM 805 CB ALA A 53 -3.467 -5.289 3.834 1.00 0.00 C ATOM 0 H ALA A 53 -4.339 -5.944 1.443 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.267 -4.156 3.604 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.049 -4.627 4.592 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -3.981 -6.119 4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.664 -5.676 3.208 1.00 0.00 H new ATOM 811 N ALA A 54 -4.474 -2.172 2.344 1.00 0.00 N ATOM 812 CA ALA A 54 -3.937 -0.943 1.776 1.00 0.00 C ATOM 813 C ALA A 54 -3.082 -0.195 2.793 1.00 0.00 C ATOM 814 O ALA A 54 -3.567 0.206 3.851 1.00 0.00 O ATOM 815 CB ALA A 54 -5.067 -0.053 1.279 1.00 0.00 C ATOM 0 H ALA A 54 -5.414 -2.083 2.730 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.301 -1.211 0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.651 0.862 0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.635 -0.580 0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.725 0.198 2.111 1.00 0.00 H new ATOM 821 N ILE A 55 -1.807 -0.013 2.467 1.00 0.00 N ATOM 822 CA ILE A 55 -0.885 0.687 3.352 1.00 0.00 C ATOM 823 C ILE A 55 -0.031 1.687 2.579 1.00 0.00 C ATOM 824 O ILE A 55 -0.123 1.782 1.355 1.00 0.00 O ATOM 825 CB ILE A 55 0.041 -0.297 4.092 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.096 -0.857 3.136 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.771 -1.424 4.713 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.187 -1.640 3.831 1.00 0.00 C ATOM 0 H ILE A 55 -1.389 -0.341 1.596 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.493 1.221 4.082 1.00 0.00 H new ATOM 0 HB ILE A 55 0.552 0.240 4.892 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.607 -1.501 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.547 -0.033 2.583 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.103 -2.111 5.232 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.487 -1.009 5.422 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.306 -1.961 3.930 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.899 -2.007 3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.702 -0.994 4.542 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.747 -2.485 4.361 1.00 0.00 H new ATOM 840 N HIS A 56 0.801 2.429 3.302 1.00 0.00 N ATOM 841 CA HIS A 56 1.675 3.421 2.683 1.00 0.00 C ATOM 842 C HIS A 56 2.948 2.768 2.154 1.00 0.00 C ATOM 843 O HIS A 56 3.413 1.763 2.690 1.00 0.00 O ATOM 844 CB HIS A 56 2.029 4.517 3.689 1.00 0.00 C ATOM 845 CG HIS A 56 0.850 5.324 4.135 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.098 4.849 5.016 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.469 6.584 3.819 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.013 5.781 5.221 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.691 6.844 4.506 1.00 0.00 N ATOM 0 H HIS A 56 0.889 2.363 4.316 1.00 0.00 H new ATOM 0 HA HIS A 56 1.141 3.867 1.844 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.497 4.061 4.561 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.767 5.183 3.243 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.982 7.259 3.151 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.876 5.689 5.863 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.218 7.716 4.470 1.00 0.00 H new ATOM 857 N LYS A 57 3.508 3.347 1.096 1.00 0.00 N ATOM 858 CA LYS A 57 4.727 2.823 0.494 1.00 0.00 C ATOM 859 C LYS A 57 5.837 2.699 1.531 1.00 0.00 C ATOM 860 O LYS A 57 6.764 1.903 1.372 1.00 0.00 O ATOM 861 CB LYS A 57 5.185 3.731 -0.651 1.00 0.00 C ATOM 862 CG LYS A 57 6.085 3.034 -1.658 1.00 0.00 C ATOM 863 CD LYS A 57 6.866 4.034 -2.493 1.00 0.00 C ATOM 864 CE LYS A 57 5.970 4.738 -3.501 1.00 0.00 C ATOM 865 NZ LYS A 57 6.750 5.611 -4.420 1.00 0.00 N ATOM 0 H LYS A 57 3.136 4.179 0.639 1.00 0.00 H new ATOM 0 HA LYS A 57 4.510 1.830 0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.308 4.120 -1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.715 4.588 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.778 2.376 -1.134 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.482 2.405 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.330 4.772 -1.839 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.672 3.521 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.423 3.995 -4.082 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.229 5.337 -2.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.104 6.073 -5.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.252 6.336 -3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.440 5.035 -4.944 1.00 0.00 H new ATOM 879 N LYS A 58 5.737 3.487 2.597 1.00 0.00 N ATOM 880 CA LYS A 58 6.731 3.463 3.663 1.00 0.00 C ATOM 881 C LYS A 58 6.299 2.527 4.787 1.00 0.00 C ATOM 882 O LYS A 58 7.134 1.981 5.510 1.00 0.00 O ATOM 883 CB LYS A 58 6.951 4.874 4.215 1.00 0.00 C ATOM 884 CG LYS A 58 5.717 5.468 4.873 1.00 0.00 C ATOM 885 CD LYS A 58 5.909 6.943 5.185 1.00 0.00 C ATOM 886 CE LYS A 58 4.684 7.532 5.867 1.00 0.00 C ATOM 887 NZ LYS A 58 3.476 7.454 5.000 1.00 0.00 N ATOM 0 H LYS A 58 4.977 4.151 2.745 1.00 0.00 H new ATOM 0 HA LYS A 58 7.667 3.093 3.245 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.763 4.849 4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.270 5.527 3.403 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.857 5.343 4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.497 4.926 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.781 7.070 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.111 7.488 4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.497 7.000 6.800 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.878 8.573 6.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.915 8.323 5.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.767 7.350 4.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.900 6.634 5.280 1.00 0.00 H new ATOM 901 N CYS A 59 4.990 2.345 4.931 1.00 0.00 N ATOM 902 CA CYS A 59 4.447 1.475 5.966 1.00 0.00 C ATOM 903 C CYS A 59 4.762 0.011 5.667 1.00 0.00 C ATOM 904 O CYS A 59 4.665 -0.847 6.545 1.00 0.00 O ATOM 905 CB CYS A 59 2.934 1.669 6.084 1.00 0.00 C ATOM 906 SG CYS A 59 2.446 3.106 7.092 1.00 0.00 S ATOM 0 H CYS A 59 4.285 2.790 4.342 1.00 0.00 H new ATOM 0 HA CYS A 59 4.915 1.743 6.913 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.513 1.780 5.085 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.496 0.770 6.516 1.00 0.00 H new ATOM 0 HG CYS A 59 1.534 3.787 6.464 1.00 0.00 H new ATOM 911 N ILE A 60 5.137 -0.264 4.422 1.00 0.00 N ATOM 912 CA ILE A 60 5.466 -1.622 4.007 1.00 0.00 C ATOM 913 C ILE A 60 6.615 -2.187 4.837 1.00 0.00 C ATOM 914 O ILE A 60 6.596 -3.355 5.228 1.00 0.00 O ATOM 915 CB ILE A 60 5.848 -1.679 2.516 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.500 -3.049 1.931 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.328 -1.381 2.338 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.692 -3.131 0.432 1.00 0.00 C ATOM 0 H ILE A 60 5.220 0.435 3.684 1.00 0.00 H new ATOM 0 HA ILE A 60 4.573 -2.226 4.168 1.00 0.00 H new ATOM 0 HB ILE A 60 5.278 -0.921 1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.118 -3.808 2.411 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.463 -3.285 2.170 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.583 -1.425 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.548 -0.385 2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.916 -2.119 2.884 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.427 -4.130 0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.054 -2.396 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.734 -2.927 0.187 1.00 0.00 H new ATOM 930 N ASP A 61 7.611 -1.351 5.103 1.00 0.00 N ATOM 931 CA ASP A 61 8.768 -1.765 5.888 1.00 0.00 C ATOM 932 C ASP A 61 8.464 -1.696 7.382 1.00 0.00 C ATOM 933 O ASP A 61 9.329 -1.964 8.216 1.00 0.00 O ATOM 934 CB ASP A 61 9.976 -0.886 5.560 1.00 0.00 C ATOM 935 CG ASP A 61 10.376 -0.974 4.100 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.243 -2.067 3.513 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.821 0.052 3.545 1.00 0.00 O ATOM 0 H ASP A 61 7.641 -0.382 4.787 1.00 0.00 H new ATOM 0 HA ASP A 61 9.000 -2.798 5.629 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.746 0.150 5.809 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.819 -1.184 6.183 1.00 0.00 H new ATOM 942 N LYS A 62 7.229 -1.334 7.712 1.00 0.00 N ATOM 943 CA LYS A 62 6.809 -1.228 9.105 1.00 0.00 C ATOM 944 C LYS A 62 5.792 -2.311 9.450 1.00 0.00 C ATOM 945 O LYS A 62 5.226 -2.319 10.542 1.00 0.00 O ATOM 946 CB LYS A 62 6.210 0.154 9.375 1.00 0.00 C ATOM 947 CG LYS A 62 7.202 1.291 9.205 1.00 0.00 C ATOM 948 CD LYS A 62 8.059 1.473 10.446 1.00 0.00 C ATOM 949 CE LYS A 62 8.485 2.923 10.622 1.00 0.00 C ATOM 950 NZ LYS A 62 9.287 3.119 11.862 1.00 0.00 N ATOM 0 H LYS A 62 6.501 -1.109 7.034 1.00 0.00 H new ATOM 0 HA LYS A 62 7.688 -1.365 9.735 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.368 0.314 8.701 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.814 0.177 10.390 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.842 1.091 8.346 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.665 2.216 8.994 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.502 1.147 11.325 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.943 0.839 10.375 1.00 0.00 H new ATOM 0 HE2 LYS A 62 9.070 3.237 9.758 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.601 3.560 10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.558 4.120 11.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.720 2.843 12.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.144 2.531 11.818 1.00 0.00 H new ATOM 964 N ILE A 63 5.566 -3.224 8.511 1.00 0.00 N ATOM 965 CA ILE A 63 4.618 -4.313 8.717 1.00 0.00 C ATOM 966 C ILE A 63 5.198 -5.378 9.641 1.00 0.00 C ATOM 967 O ILE A 63 6.414 -5.565 9.703 1.00 0.00 O ATOM 968 CB ILE A 63 4.215 -4.969 7.384 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.364 -4.007 6.554 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.462 -6.266 7.638 1.00 0.00 C ATOM 971 CD1 ILE A 63 3.127 -4.479 5.136 1.00 0.00 C ATOM 0 H ILE A 63 6.026 -3.231 7.601 1.00 0.00 H new ATOM 0 HA ILE A 63 3.732 -3.877 9.179 1.00 0.00 H new ATOM 0 HB ILE A 63 5.120 -5.201 6.822 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.402 -3.868 7.047 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.853 -3.033 6.527 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.184 -6.718 6.686 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.099 -6.954 8.194 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.562 -6.057 8.217 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.516 -3.748 4.606 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.083 -4.591 4.625 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.610 -5.439 5.154 1.00 0.00 H new