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= -0.111 X(o=1.5,f=1.3) USER MOD Set 1.2: A 48 CYS SG : rot 150:sc= 0.849 USER MOD Set 1.3: A 51 CYS SG : rot -52:sc= 0.807 USER MOD Set 2.1: A 31 CYS SG : rot 140:sc= 0.0138 USER MOD Set 2.2: A 34 CYS SG : rot -46:sc= 0.186 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -0.905 K(o=-1.9,f=-5.3!) USER MOD Set 2.4: A 59 CYS SG : rot 130:sc= -1.16 USER MOD Set 3.1: A 13 HIS : no HD1:sc= -2.35! K(o=-2.5!,f=-0.73) USER MOD Set 3.2: A 46 TYR OH : rot 30:sc= -0.136 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= -0.189 K(o=-0.19,f=-2.3!) 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 X(o=0,f=-0.079) USER MOD Single : A 52 ASN : amide:sc= -1! C(o=-1!,f=-1.3!) 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 5.067 -7.819 -7.798 1.00 0.00 N ATOM 138 CA ILE A 12 4.497 -8.044 -6.475 1.00 0.00 C ATOM 139 C ILE A 12 5.579 -8.023 -5.401 1.00 0.00 C ATOM 140 O ILE A 12 6.709 -8.454 -5.633 1.00 0.00 O ATOM 141 CB ILE A 12 3.747 -9.387 -6.406 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.951 -9.618 -7.693 1.00 0.00 C ATOM 143 CG2 ILE A 12 2.826 -9.418 -5.195 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.221 -10.943 -7.722 1.00 0.00 C ATOM 0 HA ILE A 12 3.791 -7.234 -6.293 1.00 0.00 H new ATOM 0 HB ILE A 12 4.478 -10.189 -6.303 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.228 -8.811 -7.813 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.630 -9.567 -8.544 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.303 -10.374 -5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.415 -9.293 -4.286 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.099 -8.609 -5.270 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.679 -11.039 -8.663 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.941 -11.757 -7.633 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.517 -10.989 -6.891 1.00 0.00 H new ATOM 156 N HIS A 13 5.225 -7.520 -4.223 1.00 0.00 N ATOM 157 CA HIS A 13 6.166 -7.445 -3.110 1.00 0.00 C ATOM 158 C HIS A 13 5.908 -8.564 -2.104 1.00 0.00 C ATOM 159 O HIS A 13 4.983 -8.486 -1.298 1.00 0.00 O ATOM 160 CB HIS A 13 6.060 -6.087 -2.416 1.00 0.00 C ATOM 161 CG HIS A 13 6.084 -4.927 -3.363 1.00 0.00 C ATOM 162 ND1 HIS A 13 6.872 -3.812 -3.170 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.410 -4.713 -4.518 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.681 -2.963 -4.163 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.799 -3.486 -4.995 1.00 0.00 N ATOM 0 H HIS A 13 4.294 -7.158 -4.014 1.00 0.00 H new ATOM 0 HA HIS A 13 7.173 -7.564 -3.509 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.136 -6.055 -1.838 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.883 -5.985 -1.708 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.699 -5.383 -4.978 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.164 -2.004 -4.276 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.462 -3.049 -5.853 1.00 0.00 H new ATOM 173 N TYR A 14 6.733 -9.604 -2.162 1.00 0.00 N ATOM 174 CA TYR A 14 6.592 -10.741 -1.259 1.00 0.00 C ATOM 175 C TYR A 14 7.104 -10.395 0.136 1.00 0.00 C ATOM 176 O TYR A 14 7.979 -11.073 0.674 1.00 0.00 O ATOM 177 CB TYR A 14 7.351 -11.950 -1.806 1.00 0.00 C ATOM 178 CG TYR A 14 6.539 -12.789 -2.768 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.591 -12.206 -3.599 1.00 0.00 C ATOM 180 CD2 TYR A 14 6.719 -14.165 -2.844 1.00 0.00 C ATOM 181 CE1 TYR A 14 4.847 -12.969 -4.479 1.00 0.00 C ATOM 182 CE2 TYR A 14 5.981 -14.935 -3.721 1.00 0.00 C ATOM 183 CZ TYR A 14 5.046 -14.332 -4.536 1.00 0.00 C ATOM 184 OH TYR A 14 4.307 -15.096 -5.411 1.00 0.00 O ATOM 0 H TYR A 14 7.505 -9.683 -2.824 1.00 0.00 H new ATOM 0 HA TYR A 14 5.532 -10.987 -1.188 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.253 -11.604 -2.310 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.671 -12.575 -0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.433 -11.139 -3.557 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.449 -14.640 -2.206 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.114 -12.500 -5.118 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.135 -16.003 -3.768 1.00 0.00 H new ATOM 0 HH TYR A 14 4.570 -16.036 -5.327 1.00 0.00 H new ATOM 194 N ILE A 15 6.551 -9.334 0.716 1.00 0.00 N ATOM 195 CA ILE A 15 6.949 -8.898 2.049 1.00 0.00 C ATOM 196 C ILE A 15 6.102 -9.572 3.123 1.00 0.00 C ATOM 197 O ILE A 15 4.893 -9.742 2.962 1.00 0.00 O ATOM 198 CB ILE A 15 6.829 -7.370 2.200 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.122 -6.688 1.750 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.505 -7.004 3.641 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.116 -6.283 0.292 1.00 0.00 C ATOM 0 H ILE A 15 5.826 -8.761 0.284 1.00 0.00 H new ATOM 0 HA ILE A 15 7.992 -9.187 2.178 1.00 0.00 H new ATOM 0 HB ILE A 15 6.015 -7.020 1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.289 -5.803 2.364 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.960 -7.362 1.928 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.423 -5.921 3.732 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.560 -7.465 3.930 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.299 -7.364 4.295 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.064 -5.806 0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.980 -7.167 -0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.299 -5.584 0.112 1.00 0.00 H new ATOM 213 N LYS A 16 6.745 -9.954 4.222 1.00 0.00 N ATOM 214 CA LYS A 16 6.052 -10.608 5.325 1.00 0.00 C ATOM 215 C LYS A 16 5.111 -11.693 4.813 1.00 0.00 C ATOM 216 O LYS A 16 4.121 -12.025 5.461 1.00 0.00 O ATOM 217 CB LYS A 16 5.265 -9.579 6.141 1.00 0.00 C ATOM 218 CG LYS A 16 6.145 -8.565 6.854 1.00 0.00 C ATOM 219 CD LYS A 16 6.860 -9.186 8.042 1.00 0.00 C ATOM 220 CE LYS A 16 8.087 -8.380 8.436 1.00 0.00 C ATOM 221 NZ LYS A 16 8.831 -9.015 9.559 1.00 0.00 N ATOM 0 H LYS A 16 7.745 -9.822 4.372 1.00 0.00 H new ATOM 0 HA LYS A 16 6.801 -11.075 5.964 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.579 -9.050 5.479 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.656 -10.102 6.879 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.879 -8.164 6.155 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.536 -7.727 7.192 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.176 -9.247 8.889 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.156 -10.206 7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.747 -8.279 7.574 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.783 -7.374 8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.661 -8.435 9.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.209 -9.089 10.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.143 -9.965 9.275 1.00 0.00 H new ATOM 235 N ASN A 17 5.430 -12.241 3.645 1.00 0.00 N ATOM 236 CA ASN A 17 4.613 -13.290 3.044 1.00 0.00 C ATOM 237 C ASN A 17 3.329 -12.711 2.457 1.00 0.00 C ATOM 238 O ASN A 17 2.273 -13.342 2.502 1.00 0.00 O ATOM 239 CB ASN A 17 4.274 -14.359 4.086 1.00 0.00 C ATOM 240 CG ASN A 17 4.107 -15.734 3.468 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.539 -15.978 2.341 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.476 -16.640 4.206 1.00 0.00 N ATOM 0 H ASN A 17 6.248 -11.977 3.096 1.00 0.00 H new ATOM 0 HA ASN A 17 5.186 -13.746 2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.063 -14.394 4.837 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.355 -14.081 4.602 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.333 -17.583 3.844 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.135 -16.393 5.135 1.00 0.00 H new ATOM 249 N HIS A 18 3.428 -11.505 1.908 1.00 0.00 N ATOM 250 CA HIS A 18 2.275 -10.840 1.311 1.00 0.00 C ATOM 251 C HIS A 18 2.439 -10.723 -0.202 1.00 0.00 C ATOM 252 O HIS A 18 3.400 -11.238 -0.773 1.00 0.00 O ATOM 253 CB HIS A 18 2.086 -9.453 1.924 1.00 0.00 C ATOM 254 CG HIS A 18 1.374 -9.471 3.241 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.018 -9.257 3.368 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.838 -9.684 4.495 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.321 -9.333 4.643 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.766 -9.593 5.348 1.00 0.00 N ATOM 0 H HIS A 18 4.294 -10.968 1.864 1.00 0.00 H new ATOM 0 HA HIS A 18 1.391 -11.443 1.518 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.063 -8.987 2.055 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.526 -8.830 1.226 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.862 -9.888 4.773 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.317 -9.205 5.041 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.803 -9.707 6.361 1.00 0.00 H new ATOM 266 N GLU A 19 1.493 -10.043 -0.844 1.00 0.00 N ATOM 267 CA GLU A 19 1.533 -9.861 -2.290 1.00 0.00 C ATOM 268 C GLU A 19 1.232 -8.412 -2.664 1.00 0.00 C ATOM 269 O GLU A 19 0.674 -8.138 -3.727 1.00 0.00 O ATOM 270 CB GLU A 19 0.531 -10.794 -2.972 1.00 0.00 C ATOM 271 CG GLU A 19 1.111 -12.152 -3.331 1.00 0.00 C ATOM 272 CD GLU A 19 1.291 -13.049 -2.122 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.768 -12.701 -1.042 1.00 0.00 O ATOM 274 OE2 GLU A 19 1.954 -14.098 -2.256 1.00 0.00 O ATOM 0 H GLU A 19 0.691 -9.610 -0.386 1.00 0.00 H new ATOM 0 HA GLU A 19 2.538 -10.106 -2.634 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.326 -10.937 -2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.160 -10.315 -3.878 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.455 -12.644 -4.049 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.074 -12.013 -3.822 1.00 0.00 H new ATOM 281 N PHE A 20 1.605 -7.489 -1.783 1.00 0.00 N ATOM 282 CA PHE A 20 1.374 -6.070 -2.019 1.00 0.00 C ATOM 283 C PHE A 20 1.700 -5.698 -3.463 1.00 0.00 C ATOM 284 O PHE A 20 2.835 -5.859 -3.915 1.00 0.00 O ATOM 285 CB PHE A 20 2.218 -5.228 -1.061 1.00 0.00 C ATOM 286 CG PHE A 20 1.899 -5.467 0.388 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.662 -5.117 0.905 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.836 -6.043 1.231 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.367 -5.335 2.237 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.545 -6.264 2.564 1.00 0.00 C ATOM 291 CZ PHE A 20 1.309 -5.911 3.067 1.00 0.00 C ATOM 0 H PHE A 20 2.069 -7.699 -0.899 1.00 0.00 H new ATOM 0 HA PHE A 20 0.319 -5.865 -1.839 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.272 -5.444 -1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.067 -4.173 -1.289 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.079 -4.669 0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.804 -6.322 0.842 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.600 -5.055 2.629 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.284 -6.712 3.211 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.079 -6.085 4.108 1.00 0.00 H new ATOM 301 N ILE A 21 0.699 -5.201 -4.180 1.00 0.00 N ATOM 302 CA ILE A 21 0.879 -4.806 -5.571 1.00 0.00 C ATOM 303 C ILE A 21 0.649 -3.309 -5.752 1.00 0.00 C ATOM 304 O ILE A 21 -0.378 -2.774 -5.338 1.00 0.00 O ATOM 305 CB ILE A 21 -0.075 -5.576 -6.503 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.442 -6.997 -6.738 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.233 -4.840 -7.826 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.310 -7.744 -7.816 1.00 0.00 C ATOM 0 H ILE A 21 -0.245 -5.062 -3.821 1.00 0.00 H new ATOM 0 HA ILE A 21 1.908 -5.048 -5.837 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.052 -5.639 -6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.497 -6.951 -7.008 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.376 -7.558 -5.806 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.910 -5.397 -8.474 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.641 -3.846 -7.643 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.739 -4.749 -8.310 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.111 -8.743 -7.928 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.361 -7.822 -7.539 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.223 -7.206 -8.760 1.00 0.00 H new ATOM 320 N ALA A 22 1.614 -2.639 -6.376 1.00 0.00 N ATOM 321 CA ALA A 22 1.516 -1.205 -6.616 1.00 0.00 C ATOM 322 C ALA A 22 0.179 -0.846 -7.255 1.00 0.00 C ATOM 323 O ALA A 22 -0.161 -1.340 -8.331 1.00 0.00 O ATOM 324 CB ALA A 22 2.667 -0.736 -7.493 1.00 0.00 C ATOM 0 H ALA A 22 2.472 -3.067 -6.724 1.00 0.00 H new ATOM 0 HA ALA A 22 1.577 -0.695 -5.654 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.581 0.337 -7.664 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.613 -0.949 -6.996 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.633 -1.259 -8.449 1.00 0.00 H new ATOM 330 N THR A 23 -0.579 0.019 -6.587 1.00 0.00 N ATOM 331 CA THR A 23 -1.879 0.443 -7.090 1.00 0.00 C ATOM 332 C THR A 23 -2.149 1.905 -6.751 1.00 0.00 C ATOM 333 O THR A 23 -1.575 2.451 -5.809 1.00 0.00 O ATOM 334 CB THR A 23 -3.015 -0.424 -6.514 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.119 -0.452 -7.424 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.474 0.113 -5.166 1.00 0.00 C ATOM 0 H THR A 23 -0.314 0.439 -5.696 1.00 0.00 H new ATOM 0 HA THR A 23 -1.854 0.322 -8.173 1.00 0.00 H new ATOM 0 HB THR A 23 -2.636 -1.436 -6.374 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.836 -1.006 -7.051 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.276 -0.515 -4.778 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.637 0.105 -4.467 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.837 1.134 -5.286 1.00 0.00 H new ATOM 344 N PHE A 24 -3.027 2.534 -7.526 1.00 0.00 N ATOM 345 CA PHE A 24 -3.374 3.934 -7.306 1.00 0.00 C ATOM 346 C PHE A 24 -4.759 4.061 -6.681 1.00 0.00 C ATOM 347 O PHE A 24 -5.689 3.345 -7.054 1.00 0.00 O ATOM 348 CB PHE A 24 -3.326 4.705 -8.628 1.00 0.00 C ATOM 349 CG PHE A 24 -3.287 6.197 -8.450 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.083 6.852 -8.247 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.454 6.942 -8.485 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.044 8.224 -8.084 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.421 8.314 -8.323 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.215 8.956 -8.121 1.00 0.00 C ATOM 0 H PHE A 24 -3.511 2.097 -8.311 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.645 4.359 -6.616 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.447 4.391 -9.191 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.198 4.441 -9.226 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.165 6.284 -8.216 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.400 6.445 -8.641 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.099 8.723 -7.928 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.338 8.884 -8.354 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.187 10.028 -7.992 1.00 0.00 H new ATOM 436 N PHE A 30 -8.138 3.731 4.191 1.00 0.00 N ATOM 437 CA PHE A 30 -7.733 3.564 5.582 1.00 0.00 C ATOM 438 C PHE A 30 -6.588 2.562 5.698 1.00 0.00 C ATOM 439 O PHE A 30 -6.779 1.359 5.511 1.00 0.00 O ATOM 440 CB PHE A 30 -8.919 3.102 6.430 1.00 0.00 C ATOM 441 CG PHE A 30 -8.624 3.060 7.902 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.327 4.223 8.596 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.645 1.860 8.593 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.055 4.187 9.949 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.374 1.818 9.947 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.080 2.984 10.627 1.00 0.00 C ATOM 0 HA PHE A 30 -7.387 4.529 5.952 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.762 3.770 6.256 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.226 2.109 6.101 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.308 5.167 8.072 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.876 0.946 8.067 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.823 5.100 10.477 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.392 0.875 10.473 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.870 2.955 11.686 1.00 0.00 H new ATOM 456 N CYS A 31 -5.398 3.065 6.009 1.00 0.00 N ATOM 457 CA CYS A 31 -4.221 2.216 6.150 1.00 0.00 C ATOM 458 C CYS A 31 -4.405 1.217 7.289 1.00 0.00 C ATOM 459 O CYS A 31 -5.257 1.401 8.158 1.00 0.00 O ATOM 460 CB CYS A 31 -2.977 3.070 6.401 1.00 0.00 C ATOM 461 SG CYS A 31 -1.430 2.115 6.514 1.00 0.00 S ATOM 0 H CYS A 31 -5.223 4.057 6.168 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.090 1.661 5.221 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.883 3.800 5.597 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.114 3.630 7.326 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.480 2.753 5.897 1.00 0.00 H new ATOM 466 N SER A 32 -3.599 0.159 7.277 1.00 0.00 N ATOM 467 CA SER A 32 -3.674 -0.870 8.306 1.00 0.00 C ATOM 468 C SER A 32 -2.530 -0.725 9.305 1.00 0.00 C ATOM 469 O SER A 32 -2.684 -1.017 10.491 1.00 0.00 O ATOM 470 CB SER A 32 -3.638 -2.261 7.670 1.00 0.00 C ATOM 471 OG SER A 32 -3.479 -3.268 8.654 1.00 0.00 O ATOM 0 H SER A 32 -2.887 -0.007 6.566 1.00 0.00 H new ATOM 0 HA SER A 32 -4.616 -0.747 8.840 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.559 -2.434 7.114 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.818 -2.316 6.954 1.00 0.00 H new ATOM 0 HG SER A 32 -3.461 -4.147 8.222 1.00 0.00 H new ATOM 477 N VAL A 33 -1.380 -0.272 8.815 1.00 0.00 N ATOM 478 CA VAL A 33 -0.208 -0.087 9.663 1.00 0.00 C ATOM 479 C VAL A 33 -0.320 1.194 10.483 1.00 0.00 C ATOM 480 O VAL A 33 -0.435 1.153 11.708 1.00 0.00 O ATOM 481 CB VAL A 33 1.086 -0.038 8.830 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.241 0.490 9.666 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.409 -1.414 8.268 1.00 0.00 C ATOM 0 H VAL A 33 -1.235 -0.026 7.836 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.166 -0.944 10.336 1.00 0.00 H new ATOM 0 HB VAL A 33 0.934 0.645 7.994 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.146 0.517 9.060 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.008 1.496 10.015 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.398 -0.164 10.524 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.326 -1.361 7.682 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.542 -2.120 9.088 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.590 -1.748 7.631 1.00 0.00 H new ATOM 493 N CYS A 34 -0.286 2.332 9.798 1.00 0.00 N ATOM 494 CA CYS A 34 -0.384 3.628 10.462 1.00 0.00 C ATOM 495 C CYS A 34 -1.841 4.053 10.611 1.00 0.00 C ATOM 496 O CYS A 34 -2.194 4.787 11.534 1.00 0.00 O ATOM 497 CB CYS A 34 0.391 4.687 9.675 1.00 0.00 C ATOM 498 SG CYS A 34 -0.405 5.181 8.113 1.00 0.00 S ATOM 0 H CYS A 34 -0.191 2.384 8.784 1.00 0.00 H new ATOM 0 HA CYS A 34 0.052 3.534 11.457 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.517 5.570 10.301 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.389 4.305 9.457 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.784 4.120 7.465 1.00 0.00 H new ATOM 503 N LYS A 35 -2.685 3.588 9.697 1.00 0.00 N ATOM 504 CA LYS A 35 -4.105 3.918 9.726 1.00 0.00 C ATOM 505 C LYS A 35 -4.322 5.407 9.481 1.00 0.00 C ATOM 506 O LYS A 35 -5.116 6.049 10.168 1.00 0.00 O ATOM 507 CB LYS A 35 -4.716 3.517 11.071 1.00 0.00 C ATOM 508 CG LYS A 35 -4.493 2.057 11.429 1.00 0.00 C ATOM 509 CD LYS A 35 -4.820 1.785 12.887 1.00 0.00 C ATOM 510 CE LYS A 35 -4.542 0.336 13.259 1.00 0.00 C ATOM 511 NZ LYS A 35 -3.122 0.130 13.660 1.00 0.00 N ATOM 0 H LYS A 35 -2.410 2.980 8.925 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.598 3.361 8.930 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.291 4.144 11.855 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.787 3.717 11.048 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.113 1.426 10.792 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.456 1.787 11.231 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.230 2.445 13.523 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.869 2.015 13.075 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.198 0.039 14.078 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.778 -0.308 12.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.972 -0.869 13.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.497 0.390 12.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.904 0.726 14.484 1.00 0.00 H new ATOM 676 N GLY A 45 0.374 4.254 -3.095 1.00 0.00 N ATOM 677 CA GLY A 45 0.694 3.357 -2.001 1.00 0.00 C ATOM 678 C GLY A 45 0.721 1.904 -2.431 1.00 0.00 C ATOM 679 O GLY A 45 0.860 1.603 -3.616 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.665 3.628 -1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.040 3.483 -1.205 1.00 0.00 H new ATOM 683 N TYR A 46 0.589 1.000 -1.466 1.00 0.00 N ATOM 684 CA TYR A 46 0.602 -0.429 -1.751 1.00 0.00 C ATOM 685 C TYR A 46 -0.679 -1.095 -1.257 1.00 0.00 C ATOM 686 O TYR A 46 -1.241 -0.705 -0.233 1.00 0.00 O ATOM 687 CB TYR A 46 1.817 -1.089 -1.098 1.00 0.00 C ATOM 688 CG TYR A 46 3.137 -0.647 -1.690 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.335 -0.636 -3.065 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.185 -0.239 -0.874 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.539 -0.234 -3.611 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.392 0.165 -1.411 1.00 0.00 C ATOM 693 CZ TYR A 46 5.564 0.166 -2.779 1.00 0.00 C ATOM 694 OH TYR A 46 6.764 0.569 -3.318 1.00 0.00 O ATOM 0 H TYR A 46 0.472 1.232 -0.480 1.00 0.00 H new ATOM 0 HA TYR A 46 0.663 -0.558 -2.832 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.813 -0.864 -0.032 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.729 -2.171 -1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.534 -0.947 -3.719 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.054 -0.238 0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.677 -0.233 -4.682 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.197 0.478 -0.763 1.00 0.00 H new ATOM 0 HH TYR A 46 6.609 0.966 -4.201 1.00 0.00 H new ATOM 704 N LYS A 47 -1.135 -2.104 -1.992 1.00 0.00 N ATOM 705 CA LYS A 47 -2.349 -2.827 -1.629 1.00 0.00 C ATOM 706 C LYS A 47 -2.223 -4.308 -1.977 1.00 0.00 C ATOM 707 O LYS A 47 -1.952 -4.666 -3.123 1.00 0.00 O ATOM 708 CB LYS A 47 -3.559 -2.225 -2.345 1.00 0.00 C ATOM 709 CG LYS A 47 -4.843 -3.008 -2.132 1.00 0.00 C ATOM 710 CD LYS A 47 -6.069 -2.133 -2.330 1.00 0.00 C ATOM 711 CE LYS A 47 -7.338 -2.839 -1.877 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.563 -2.102 -2.297 1.00 0.00 N ATOM 0 H LYS A 47 -0.683 -2.440 -2.842 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.490 -2.735 -0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.705 -1.202 -1.997 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.349 -2.171 -3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.878 -3.847 -2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.852 -3.427 -1.126 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.949 -1.205 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.158 -1.862 -3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.361 -3.847 -2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.329 -2.941 -0.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.406 -2.615 -1.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.554 -1.149 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.585 -2.027 -3.334 1.00 0.00 H new ATOM 726 N CYS A 48 -2.423 -5.163 -0.980 1.00 0.00 N ATOM 727 CA CYS A 48 -2.334 -6.604 -1.180 1.00 0.00 C ATOM 728 C CYS A 48 -3.550 -7.125 -1.942 1.00 0.00 C ATOM 729 O CYS A 48 -4.688 -6.956 -1.505 1.00 0.00 O ATOM 730 CB CYS A 48 -2.218 -7.322 0.167 1.00 0.00 C ATOM 731 SG CYS A 48 -1.641 -9.044 0.045 1.00 0.00 S ATOM 0 H CYS A 48 -2.648 -4.883 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.441 -6.808 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.532 -6.765 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.191 -7.310 0.658 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.985 -9.359 1.122 1.00 0.00 H new ATOM 736 N ARG A 49 -3.299 -7.758 -3.083 1.00 0.00 N ATOM 737 CA ARG A 49 -4.372 -8.302 -3.907 1.00 0.00 C ATOM 738 C ARG A 49 -4.840 -9.651 -3.369 1.00 0.00 C ATOM 739 O ARG A 49 -5.551 -10.389 -4.051 1.00 0.00 O ATOM 740 CB ARG A 49 -3.906 -8.452 -5.356 1.00 0.00 C ATOM 741 CG ARG A 49 -2.592 -9.202 -5.498 1.00 0.00 C ATOM 742 CD ARG A 49 -2.517 -9.949 -6.821 1.00 0.00 C ATOM 743 NE ARG A 49 -3.371 -11.135 -6.829 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.820 -11.710 -7.938 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.499 -11.210 -9.124 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.591 -12.786 -7.863 1.00 0.00 N ATOM 0 H ARG A 49 -2.362 -7.907 -3.458 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.210 -7.606 -3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.676 -8.974 -5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.799 -7.462 -5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.761 -8.500 -5.428 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.483 -9.907 -4.674 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.814 -9.283 -7.631 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.485 -10.244 -7.013 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.637 -11.543 -5.933 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.906 -10.382 -9.185 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.845 -11.653 -9.975 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.840 -13.173 -6.953 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.935 -13.227 -8.716 1.00 0.00 H new ATOM 760 N GLN A 50 -4.433 -9.968 -2.144 1.00 0.00 N ATOM 761 CA GLN A 50 -4.808 -11.229 -1.516 1.00 0.00 C ATOM 762 C GLN A 50 -5.724 -10.990 -0.321 1.00 0.00 C ATOM 763 O GLN A 50 -6.845 -11.499 -0.270 1.00 0.00 O ATOM 764 CB GLN A 50 -3.561 -11.994 -1.073 1.00 0.00 C ATOM 765 CG GLN A 50 -2.600 -12.303 -2.211 1.00 0.00 C ATOM 766 CD GLN A 50 -2.943 -13.593 -2.930 1.00 0.00 C ATOM 767 OE1 GLN A 50 -3.537 -13.577 -4.009 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.570 -14.720 -2.335 1.00 0.00 N ATOM 0 H GLN A 50 -3.843 -9.369 -1.567 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.348 -11.825 -2.251 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.038 -11.411 -0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.866 -12.929 -0.602 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.611 -11.479 -2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.586 -12.369 -1.817 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.080 -14.687 -1.441 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.774 -15.619 -2.772 1.00 0.00 H new ATOM 777 N CYS A 51 -5.241 -10.212 0.643 1.00 0.00 N ATOM 778 CA CYS A 51 -6.015 -9.905 1.840 1.00 0.00 C ATOM 779 C CYS A 51 -6.655 -8.525 1.735 1.00 0.00 C ATOM 780 O CYS A 51 -7.525 -8.171 2.530 1.00 0.00 O ATOM 781 CB CYS A 51 -5.122 -9.974 3.080 1.00 0.00 C ATOM 782 SG CYS A 51 -3.659 -8.891 3.003 1.00 0.00 S ATOM 0 H CYS A 51 -4.316 -9.783 0.618 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.809 -10.647 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.713 -9.707 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.792 -11.003 3.220 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.009 -9.118 1.900 1.00 0.00 H new ATOM 787 N ASN A 52 -6.217 -7.750 0.748 1.00 0.00 N ATOM 788 CA ASN A 52 -6.747 -6.407 0.539 1.00 0.00 C ATOM 789 C ASN A 52 -6.294 -5.464 1.649 1.00 0.00 C ATOM 790 O ASN A 52 -7.112 -4.818 2.303 1.00 0.00 O ATOM 791 CB ASN A 52 -8.276 -6.443 0.479 1.00 0.00 C ATOM 792 CG ASN A 52 -8.800 -7.745 -0.094 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.474 -8.512 0.595 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.494 -8.001 -1.360 1.00 0.00 N ATOM 0 H ASN A 52 -5.497 -8.028 0.081 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.361 -6.035 -0.410 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.680 -6.301 1.481 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.633 -5.612 -0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.820 -8.862 -1.799 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.933 -7.337 -1.893 1.00 0.00 H new ATOM 801 N ALA A 53 -4.982 -5.389 1.856 1.00 0.00 N ATOM 802 CA ALA A 53 -4.419 -4.524 2.885 1.00 0.00 C ATOM 803 C ALA A 53 -3.704 -3.328 2.264 1.00 0.00 C ATOM 804 O ALA A 53 -2.579 -3.448 1.781 1.00 0.00 O ATOM 805 CB ALA A 53 -3.465 -5.309 3.772 1.00 0.00 C ATOM 0 H ALA A 53 -4.290 -5.917 1.324 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.239 -4.148 3.497 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.052 -4.650 4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.003 -6.127 4.251 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.655 -5.714 3.166 1.00 0.00 H new ATOM 811 N ALA A 54 -4.365 -2.175 2.282 1.00 0.00 N ATOM 812 CA ALA A 54 -3.791 -0.958 1.722 1.00 0.00 C ATOM 813 C ALA A 54 -2.895 -0.256 2.738 1.00 0.00 C ATOM 814 O ALA A 54 -3.359 0.174 3.795 1.00 0.00 O ATOM 815 CB ALA A 54 -4.895 -0.021 1.253 1.00 0.00 C ATOM 0 H ALA A 54 -5.298 -2.058 2.678 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.177 -1.236 0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.452 0.884 0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.493 -0.517 0.488 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.532 0.242 2.097 1.00 0.00 H new ATOM 821 N ILE A 55 -1.613 -0.143 2.410 1.00 0.00 N ATOM 822 CA ILE A 55 -0.653 0.507 3.294 1.00 0.00 C ATOM 823 C ILE A 55 0.204 1.511 2.531 1.00 0.00 C ATOM 824 O ILE A 55 0.186 1.552 1.301 1.00 0.00 O ATOM 825 CB ILE A 55 0.266 -0.520 3.980 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.281 -1.076 2.979 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.557 -1.646 4.587 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.235 -2.085 3.581 1.00 0.00 C ATOM 0 H ILE A 55 -1.215 -0.493 1.539 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.230 1.031 4.056 1.00 0.00 H new ATOM 0 HB ILE A 55 0.809 -0.020 4.782 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.745 -1.543 2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.856 -0.250 2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.107 -2.364 5.068 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.245 -1.236 5.326 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.124 -2.146 3.802 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.925 -2.436 2.814 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.798 -1.617 4.389 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.670 -2.930 3.975 1.00 0.00 H new ATOM 840 N HIS A 56 0.956 2.320 3.270 1.00 0.00 N ATOM 841 CA HIS A 56 1.824 3.324 2.663 1.00 0.00 C ATOM 842 C HIS A 56 3.150 2.706 2.230 1.00 0.00 C ATOM 843 O HIS A 56 3.584 1.694 2.781 1.00 0.00 O ATOM 844 CB HIS A 56 2.077 4.469 3.644 1.00 0.00 C ATOM 845 CG HIS A 56 0.845 5.248 3.988 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.136 4.770 4.830 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.439 6.479 3.600 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.094 5.672 4.943 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.769 6.720 4.206 1.00 0.00 N ATOM 0 H HIS A 56 0.982 2.300 4.289 1.00 0.00 H new ATOM 0 HA HIS A 56 1.322 3.717 1.779 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.507 4.063 4.560 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.817 5.146 3.216 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.967 7.148 2.937 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.991 5.571 5.537 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.325 7.569 4.104 1.00 0.00 H new ATOM 857 N LYS A 57 3.788 3.320 1.240 1.00 0.00 N ATOM 858 CA LYS A 57 5.065 2.831 0.733 1.00 0.00 C ATOM 859 C LYS A 57 6.092 2.728 1.855 1.00 0.00 C ATOM 860 O LYS A 57 7.000 1.898 1.804 1.00 0.00 O ATOM 861 CB LYS A 57 5.587 3.758 -0.369 1.00 0.00 C ATOM 862 CG LYS A 57 6.597 3.096 -1.291 1.00 0.00 C ATOM 863 CD LYS A 57 7.272 4.111 -2.197 1.00 0.00 C ATOM 864 CE LYS A 57 6.508 4.289 -3.501 1.00 0.00 C ATOM 865 NZ LYS A 57 7.410 4.653 -4.628 1.00 0.00 N ATOM 0 H LYS A 57 3.442 4.158 0.772 1.00 0.00 H new ATOM 0 HA LYS A 57 4.907 1.836 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.745 4.114 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.046 4.633 0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.351 2.580 -0.696 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.097 2.341 -1.898 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.343 5.069 -1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.291 3.788 -2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.981 3.366 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.752 5.064 -3.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.851 4.765 -5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.894 5.547 -4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.116 3.901 -4.765 1.00 0.00 H new ATOM 879 N LYS A 58 5.943 3.575 2.867 1.00 0.00 N ATOM 880 CA LYS A 58 6.857 3.578 4.004 1.00 0.00 C ATOM 881 C LYS A 58 6.361 2.642 5.102 1.00 0.00 C ATOM 882 O LYS A 58 7.147 2.149 5.912 1.00 0.00 O ATOM 883 CB LYS A 58 7.009 4.996 4.558 1.00 0.00 C ATOM 884 CG LYS A 58 5.704 5.604 5.041 1.00 0.00 C ATOM 885 CD LYS A 58 5.935 6.922 5.761 1.00 0.00 C ATOM 886 CE LYS A 58 4.622 7.581 6.154 1.00 0.00 C ATOM 887 NZ LYS A 58 4.839 8.888 6.835 1.00 0.00 N ATOM 0 H LYS A 58 5.198 4.269 2.924 1.00 0.00 H new ATOM 0 HA LYS A 58 7.828 3.223 3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.720 4.980 5.384 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.434 5.636 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.040 5.764 4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.202 4.906 5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.538 6.750 6.653 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.502 7.594 5.118 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.011 7.732 5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.065 6.916 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.920 9.305 7.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.401 8.741 7.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.348 9.532 6.196 1.00 0.00 H new ATOM 901 N CYS A 59 5.055 2.400 5.123 1.00 0.00 N ATOM 902 CA CYS A 59 4.455 1.523 6.121 1.00 0.00 C ATOM 903 C CYS A 59 4.815 0.065 5.848 1.00 0.00 C ATOM 904 O CYS A 59 4.638 -0.799 6.709 1.00 0.00 O ATOM 905 CB CYS A 59 2.934 1.691 6.129 1.00 0.00 C ATOM 906 SG CYS A 59 2.355 3.166 7.030 1.00 0.00 S ATOM 0 H CYS A 59 4.391 2.799 4.459 1.00 0.00 H new ATOM 0 HA CYS A 59 4.850 1.801 7.098 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.579 1.744 5.100 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.483 0.805 6.576 1.00 0.00 H new ATOM 0 HG CYS A 59 1.517 3.827 6.288 1.00 0.00 H new ATOM 911 N ILE A 60 5.319 -0.201 4.649 1.00 0.00 N ATOM 912 CA ILE A 60 5.705 -1.553 4.265 1.00 0.00 C ATOM 913 C ILE A 60 6.866 -2.056 5.116 1.00 0.00 C ATOM 914 O ILE A 60 6.974 -3.250 5.392 1.00 0.00 O ATOM 915 CB ILE A 60 6.103 -1.624 2.779 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.796 -3.012 2.212 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.577 -1.291 2.609 1.00 0.00 C ATOM 918 CD1 ILE A 60 6.042 -3.126 0.724 1.00 0.00 C ATOM 0 H ILE A 60 5.470 0.502 3.926 1.00 0.00 H new ATOM 0 HA ILE A 60 4.835 -2.189 4.430 1.00 0.00 H new ATOM 0 HB ILE A 60 5.518 -0.889 2.226 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.407 -3.751 2.731 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.755 -3.258 2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.843 -1.345 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.768 -0.284 2.980 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.179 -2.005 3.172 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.803 -4.136 0.392 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.411 -2.412 0.195 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.089 -2.912 0.511 1.00 0.00 H new ATOM 930 N ASP A 61 7.731 -1.136 5.528 1.00 0.00 N ATOM 931 CA ASP A 61 8.884 -1.485 6.350 1.00 0.00 C ATOM 932 C ASP A 61 8.516 -1.487 7.830 1.00 0.00 C ATOM 933 O ASP A 61 9.380 -1.614 8.697 1.00 0.00 O ATOM 934 CB ASP A 61 10.032 -0.507 6.099 1.00 0.00 C ATOM 935 CG ASP A 61 11.390 -1.129 6.355 1.00 0.00 C ATOM 936 OD1 ASP A 61 11.458 -2.107 7.127 1.00 0.00 O ATOM 937 OD2 ASP A 61 12.384 -0.638 5.782 1.00 0.00 O ATOM 0 H ASP A 61 7.656 -0.143 5.306 1.00 0.00 H new ATOM 0 HA ASP A 61 9.205 -2.489 6.072 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.986 -0.154 5.069 1.00 0.00 H new ATOM 0 HB3 ASP A 61 9.909 0.366 6.741 1.00 0.00 H new ATOM 942 N LYS A 62 7.225 -1.346 8.113 1.00 0.00 N ATOM 943 CA LYS A 62 6.739 -1.331 9.488 1.00 0.00 C ATOM 944 C LYS A 62 5.986 -2.617 9.813 1.00 0.00 C ATOM 945 O LYS A 62 6.128 -3.172 10.904 1.00 0.00 O ATOM 946 CB LYS A 62 5.829 -0.123 9.717 1.00 0.00 C ATOM 947 CG LYS A 62 6.526 1.211 9.512 1.00 0.00 C ATOM 948 CD LYS A 62 7.310 1.625 10.746 1.00 0.00 C ATOM 949 CE LYS A 62 7.424 3.139 10.851 1.00 0.00 C ATOM 950 NZ LYS A 62 8.215 3.554 12.043 1.00 0.00 N ATOM 0 H LYS A 62 6.496 -1.240 7.408 1.00 0.00 H new ATOM 0 HA LYS A 62 7.602 -1.258 10.150 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.978 -0.186 9.039 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.433 -0.164 10.732 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.199 1.143 8.658 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.787 1.976 9.275 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.821 1.233 11.638 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.307 1.185 10.710 1.00 0.00 H new ATOM 0 HE2 LYS A 62 7.894 3.531 9.949 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.427 3.575 10.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.270 4.592 12.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.754 3.201 12.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.175 3.159 11.978 1.00 0.00 H new ATOM 964 N ILE A 63 5.188 -3.087 8.860 1.00 0.00 N ATOM 965 CA ILE A 63 4.415 -4.309 9.045 1.00 0.00 C ATOM 966 C ILE A 63 5.186 -5.326 9.880 1.00 0.00 C ATOM 967 O ILE A 63 6.399 -5.475 9.730 1.00 0.00 O ATOM 968 CB ILE A 63 4.041 -4.949 7.695 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.146 -4.005 6.890 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.349 -6.285 7.915 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.750 -4.555 5.537 1.00 0.00 C ATOM 0 H ILE A 63 5.060 -2.640 7.952 1.00 0.00 H new ATOM 0 HA ILE A 63 3.502 -4.028 9.570 1.00 0.00 H new ATOM 0 HB ILE A 63 4.955 -5.126 7.128 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.245 -3.793 7.465 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.665 -3.057 6.750 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.091 -6.724 6.951 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.018 -6.957 8.453 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.441 -6.133 8.499 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.116 -3.833 5.022 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.645 -4.740 4.943 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.203 -5.488 5.670 1.00 0.00 H new