USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 366 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 26 CYS SG : rot 144:sc= 0.45 USER MOD Set 1.2: A 28 HIS : no HD1:sc= -0.738 X(o=0.63,f=0.83) USER MOD Set 1.3: A 45 CYS SG : rot -169:sc= -2.03! USER MOD Set 1.4: A 48 CYS SG : rot -75:sc= 1.66 USER MOD Set 1.5: A 50 THR OG1 : rot 104:sc= 1.29 USER MOD Set 2.1: A 32 LYS NZ :NH3+ -156:sc= 0.921 (180deg=-0.0235) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.335 K(o=1.3,f=-7.5!) USER MOD Set 3.1: A 11 CYS SG : rot -133:sc= -2.16! USER MOD Set 3.2: A 14 CYS SG : rot 149:sc= 0.311 USER MOD Set 3.3: A 31 CYS SG : rot -40:sc= -0.125 USER MOD Set 3.4: A 34 CYS SG : rot 130:sc= -0.039 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00837 X(o=-0.0084,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.66) USER MOD Single : A 29 LYS NZ :NH3+ -158:sc= 0.0215 (180deg=-0.373) USER MOD Single : A 30 SER OG : rot -79:sc= 0.398 USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 38 HIS : no HE2:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 40 MET CE :methyl -155:sc= 0 (180deg=-0.392) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 42 ASN : amide:sc= -0.443 X(o=-0.44,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -34:sc= 0.175 USER MOD Single : A 54 SER OG : rot 180:sc= -0.156 USER MOD ----------------------------------------------------------------- ATOM 129 N LEU A 10 4.005 -8.854 -10.965 1.00 0.00 N ATOM 130 CA LEU A 10 3.587 -9.120 -9.582 1.00 0.00 C ATOM 131 C LEU A 10 2.105 -8.741 -9.376 1.00 0.00 C ATOM 132 O LEU A 10 1.717 -7.594 -9.619 1.00 0.00 O ATOM 133 CB LEU A 10 4.511 -8.401 -8.564 1.00 0.00 C ATOM 134 CG LEU A 10 5.974 -8.963 -8.473 1.00 0.00 C ATOM 135 CD1 LEU A 10 6.802 -8.210 -7.413 1.00 0.00 C ATOM 136 CD2 LEU A 10 5.990 -10.494 -8.194 1.00 0.00 C ATOM 0 HA LEU A 10 3.683 -10.190 -9.399 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.561 -7.344 -8.827 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.054 -8.463 -7.577 1.00 0.00 H new ATOM 0 HG LEU A 10 6.437 -8.798 -9.446 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.809 -8.625 -7.376 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.854 -7.153 -7.675 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.329 -8.319 -6.437 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.021 -10.843 -8.138 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.487 -10.697 -7.249 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.473 -11.016 -8.999 1.00 0.00 H new ATOM 148 N CYS A 11 1.308 -9.756 -8.971 1.00 0.00 N ATOM 149 CA CYS A 11 -0.151 -9.665 -8.766 1.00 0.00 C ATOM 150 C CYS A 11 -0.507 -8.409 -7.939 1.00 0.00 C ATOM 151 O CYS A 11 -0.173 -8.376 -6.767 1.00 0.00 O ATOM 152 CB CYS A 11 -0.630 -10.949 -8.025 1.00 0.00 C ATOM 153 SG CYS A 11 -2.411 -10.983 -7.646 1.00 0.00 S ATOM 0 H CYS A 11 1.675 -10.687 -8.773 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.650 -9.584 -9.732 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.385 -11.818 -8.635 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.071 -11.045 -7.094 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.585 -11.341 -6.408 1.00 0.00 H new ATOM 158 N PRO A 12 -1.191 -7.370 -8.521 1.00 0.00 N ATOM 159 CA PRO A 12 -1.365 -6.028 -7.859 1.00 0.00 C ATOM 160 C PRO A 12 -2.116 -6.084 -6.500 1.00 0.00 C ATOM 161 O PRO A 12 -2.066 -5.140 -5.708 1.00 0.00 O ATOM 162 CB PRO A 12 -2.150 -5.206 -8.924 1.00 0.00 C ATOM 163 CG PRO A 12 -2.826 -6.233 -9.782 1.00 0.00 C ATOM 164 CD PRO A 12 -1.860 -7.400 -9.853 1.00 0.00 C ATOM 0 HA PRO A 12 -0.406 -5.589 -7.586 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.877 -4.543 -8.455 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.480 -4.579 -9.512 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.780 -6.538 -9.351 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.037 -5.837 -10.775 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.380 -8.343 -10.021 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.144 -7.281 -10.666 1.00 0.00 H new ATOM 172 N ILE A 13 -2.803 -7.211 -6.260 1.00 0.00 N ATOM 173 CA ILE A 13 -3.529 -7.483 -5.009 1.00 0.00 C ATOM 174 C ILE A 13 -2.558 -7.990 -3.907 1.00 0.00 C ATOM 175 O ILE A 13 -2.614 -7.551 -2.762 1.00 0.00 O ATOM 176 CB ILE A 13 -4.661 -8.549 -5.280 1.00 0.00 C ATOM 177 CG1 ILE A 13 -5.617 -8.061 -6.433 1.00 0.00 C ATOM 178 CG2 ILE A 13 -5.458 -8.880 -3.986 1.00 0.00 C ATOM 179 CD1 ILE A 13 -6.651 -9.080 -6.901 1.00 0.00 C ATOM 0 H ILE A 13 -2.871 -7.970 -6.938 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.983 -6.558 -4.655 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.181 -9.472 -5.605 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.140 -7.167 -6.094 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.007 -7.768 -7.288 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.228 -9.617 -4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.780 -9.283 -3.234 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.925 -7.972 -3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.257 -8.645 -7.695 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.143 -9.968 -7.277 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.293 -9.357 -6.065 1.00 0.00 H new ATOM 191 N CYS A 14 -1.642 -8.898 -4.298 1.00 0.00 N ATOM 192 CA CYS A 14 -0.791 -9.672 -3.359 1.00 0.00 C ATOM 193 C CYS A 14 0.607 -9.056 -3.188 1.00 0.00 C ATOM 194 O CYS A 14 1.141 -9.017 -2.078 1.00 0.00 O ATOM 195 CB CYS A 14 -0.659 -11.111 -3.882 1.00 0.00 C ATOM 196 SG CYS A 14 -2.213 -12.025 -3.899 1.00 0.00 S ATOM 0 H CYS A 14 -1.467 -9.120 -5.278 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.271 -9.656 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.253 -11.084 -4.893 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.061 -11.648 -3.264 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.201 -12.884 -4.875 1.00 0.00 H new ATOM 201 N TYR A 15 1.179 -8.615 -4.323 1.00 0.00 N ATOM 202 CA TYR A 15 2.544 -8.054 -4.469 1.00 0.00 C ATOM 203 C TYR A 15 3.641 -9.151 -4.419 1.00 0.00 C ATOM 204 O TYR A 15 4.534 -9.165 -5.265 1.00 0.00 O ATOM 205 CB TYR A 15 2.856 -6.909 -3.460 1.00 0.00 C ATOM 206 CG TYR A 15 1.913 -5.685 -3.560 1.00 0.00 C ATOM 207 CD1 TYR A 15 2.198 -4.609 -4.410 1.00 0.00 C ATOM 208 CD2 TYR A 15 0.739 -5.613 -2.800 1.00 0.00 C ATOM 209 CE1 TYR A 15 1.352 -3.515 -4.491 1.00 0.00 C ATOM 210 CE2 TYR A 15 -0.105 -4.525 -2.881 1.00 0.00 C ATOM 211 CZ TYR A 15 0.203 -3.480 -3.727 1.00 0.00 C ATOM 212 OH TYR A 15 -0.643 -2.390 -3.803 1.00 0.00 O ATOM 0 H TYR A 15 0.680 -8.639 -5.212 1.00 0.00 H new ATOM 0 HA TYR A 15 2.561 -7.607 -5.463 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.803 -7.310 -2.448 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.882 -6.574 -3.616 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.094 -4.633 -5.013 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.489 -6.427 -2.136 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.591 -2.693 -5.149 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.004 -4.491 -2.284 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.406 -2.525 -3.202 1.00 0.00 H new ATOM 222 N ALA A 16 3.557 -10.074 -3.443 1.00 0.00 N ATOM 223 CA ALA A 16 4.603 -11.094 -3.182 1.00 0.00 C ATOM 224 C ALA A 16 4.785 -12.111 -4.337 1.00 0.00 C ATOM 225 O ALA A 16 5.907 -12.539 -4.624 1.00 0.00 O ATOM 226 CB ALA A 16 4.295 -11.827 -1.865 1.00 0.00 C ATOM 0 H ALA A 16 2.761 -10.138 -2.808 1.00 0.00 H new ATOM 0 HA ALA A 16 5.549 -10.559 -3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.065 -12.575 -1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.278 -11.109 -1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.324 -12.316 -1.940 1.00 0.00 H new ATOM 232 N HIS A 17 3.673 -12.503 -4.981 1.00 0.00 N ATOM 233 CA HIS A 17 3.671 -13.506 -6.075 1.00 0.00 C ATOM 234 C HIS A 17 3.080 -12.874 -7.353 1.00 0.00 C ATOM 235 O HIS A 17 2.268 -11.942 -7.254 1.00 0.00 O ATOM 236 CB HIS A 17 2.879 -14.780 -5.662 1.00 0.00 C ATOM 237 CG HIS A 17 3.548 -15.646 -4.615 1.00 0.00 C ATOM 238 ND1 HIS A 17 2.840 -16.441 -3.741 1.00 0.00 N ATOM 239 CD2 HIS A 17 4.862 -15.882 -4.344 1.00 0.00 C ATOM 240 CE1 HIS A 17 3.675 -17.126 -2.986 1.00 0.00 C ATOM 241 NE2 HIS A 17 4.909 -16.803 -3.330 1.00 0.00 N ATOM 0 H HIS A 17 2.746 -12.137 -4.762 1.00 0.00 H new ATOM 0 HA HIS A 17 4.697 -13.813 -6.276 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.902 -14.475 -5.287 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.705 -15.384 -6.552 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.709 -15.428 -4.837 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.398 -17.832 -2.217 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.759 -17.178 -2.909 1.00 0.00 H new ATOM 250 N PRO A 18 3.477 -13.367 -8.578 1.00 0.00 N ATOM 251 CA PRO A 18 3.054 -12.772 -9.865 1.00 0.00 C ATOM 252 C PRO A 18 1.658 -13.230 -10.348 1.00 0.00 C ATOM 253 O PRO A 18 0.887 -13.827 -9.584 1.00 0.00 O ATOM 254 CB PRO A 18 4.189 -13.227 -10.801 1.00 0.00 C ATOM 255 CG PRO A 18 4.557 -14.587 -10.303 1.00 0.00 C ATOM 256 CD PRO A 18 4.387 -14.529 -8.799 1.00 0.00 C ATOM 0 HA PRO A 18 2.923 -11.691 -9.810 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.859 -13.260 -11.839 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.038 -12.545 -10.758 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.916 -15.352 -10.741 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.583 -14.839 -10.572 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.956 -15.452 -8.411 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.343 -14.387 -8.295 1.00 0.00 H new ATOM 264 N ILE A 19 1.326 -12.874 -11.602 1.00 0.00 N ATOM 265 CA ILE A 19 0.052 -13.242 -12.246 1.00 0.00 C ATOM 266 C ILE A 19 0.136 -14.678 -12.795 1.00 0.00 C ATOM 267 O ILE A 19 1.165 -15.089 -13.341 1.00 0.00 O ATOM 268 CB ILE A 19 -0.315 -12.231 -13.406 1.00 0.00 C ATOM 269 CG1 ILE A 19 -0.537 -10.784 -12.841 1.00 0.00 C ATOM 270 CG2 ILE A 19 -1.551 -12.699 -14.218 1.00 0.00 C ATOM 271 CD1 ILE A 19 -0.777 -9.706 -13.899 1.00 0.00 C ATOM 0 H ILE A 19 1.938 -12.319 -12.201 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.737 -13.192 -11.496 1.00 0.00 H new ATOM 0 HB ILE A 19 0.533 -12.209 -14.090 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.390 -10.802 -12.163 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.335 -10.504 -12.250 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.766 -11.974 -15.003 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.345 -13.670 -14.667 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.412 -12.782 -13.555 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.919 -8.742 -13.410 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.084 -9.652 -14.565 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.667 -9.955 -14.477 1.00 0.00 H new ATOM 283 N SER A 20 -0.963 -15.430 -12.643 1.00 0.00 N ATOM 284 CA SER A 20 -1.037 -16.841 -13.052 1.00 0.00 C ATOM 285 C SER A 20 -2.409 -17.171 -13.682 1.00 0.00 C ATOM 286 O SER A 20 -2.662 -18.327 -14.040 1.00 0.00 O ATOM 287 CB SER A 20 -0.772 -17.742 -11.817 1.00 0.00 C ATOM 288 OG SER A 20 0.457 -17.405 -11.179 1.00 0.00 O ATOM 0 H SER A 20 -1.827 -15.077 -12.232 1.00 0.00 H new ATOM 0 HA SER A 20 -0.278 -17.029 -13.811 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.592 -17.638 -11.107 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.748 -18.787 -12.126 1.00 0.00 H new ATOM 0 HG SER A 20 0.594 -17.989 -10.404 1.00 0.00 H new ATOM 294 N ALA A 21 -3.281 -16.147 -13.840 1.00 0.00 N ATOM 295 CA ALA A 21 -4.692 -16.341 -14.249 1.00 0.00 C ATOM 296 C ALA A 21 -5.259 -15.113 -14.980 1.00 0.00 C ATOM 297 O ALA A 21 -4.772 -13.991 -14.806 1.00 0.00 O ATOM 298 CB ALA A 21 -5.561 -16.663 -13.021 1.00 0.00 C ATOM 0 H ALA A 21 -3.029 -15.170 -13.689 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.714 -17.179 -14.946 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.596 -16.803 -13.334 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.198 -17.575 -12.548 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.506 -15.839 -12.310 1.00 0.00 H new ATOM 304 N VAL A 22 -6.313 -15.361 -15.780 1.00 0.00 N ATOM 305 CA VAL A 22 -7.087 -14.322 -16.478 1.00 0.00 C ATOM 306 C VAL A 22 -8.595 -14.618 -16.317 1.00 0.00 C ATOM 307 O VAL A 22 -9.017 -15.783 -16.351 1.00 0.00 O ATOM 308 CB VAL A 22 -6.687 -14.209 -18.004 1.00 0.00 C ATOM 309 CG1 VAL A 22 -6.911 -15.539 -18.777 1.00 0.00 C ATOM 310 CG2 VAL A 22 -7.420 -13.027 -18.691 1.00 0.00 C ATOM 0 H VAL A 22 -6.655 -16.305 -15.961 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.857 -13.357 -16.027 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.617 -14.006 -18.034 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.621 -15.407 -19.819 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.306 -16.327 -18.329 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.964 -15.817 -18.726 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.124 -12.975 -19.739 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.497 -13.179 -18.625 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.154 -12.095 -18.193 1.00 0.00 H new ATOM 320 N PHE A 23 -9.389 -13.554 -16.110 1.00 0.00 N ATOM 321 CA PHE A 23 -10.825 -13.652 -15.797 1.00 0.00 C ATOM 322 C PHE A 23 -11.676 -13.398 -17.057 1.00 0.00 C ATOM 323 O PHE A 23 -11.862 -12.244 -17.464 1.00 0.00 O ATOM 324 CB PHE A 23 -11.195 -12.636 -14.675 1.00 0.00 C ATOM 325 CG PHE A 23 -10.312 -12.718 -13.420 1.00 0.00 C ATOM 326 CD1 PHE A 23 -9.900 -13.952 -12.901 1.00 0.00 C ATOM 327 CD2 PHE A 23 -9.899 -11.562 -12.758 1.00 0.00 C ATOM 328 CE1 PHE A 23 -9.109 -14.018 -11.773 1.00 0.00 C ATOM 329 CE2 PHE A 23 -9.109 -11.633 -11.628 1.00 0.00 C ATOM 330 CZ PHE A 23 -8.715 -12.862 -11.138 1.00 0.00 C ATOM 0 H PHE A 23 -9.049 -12.593 -16.156 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.037 -14.661 -15.443 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.132 -11.627 -15.082 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.233 -12.798 -14.384 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.206 -14.865 -13.391 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.202 -10.596 -13.135 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.798 -14.978 -11.387 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.799 -10.727 -11.128 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.096 -12.917 -10.254 1.00 0.00 H new ATOM 340 N GLN A 24 -12.144 -14.486 -17.687 1.00 0.00 N ATOM 341 CA GLN A 24 -13.092 -14.437 -18.824 1.00 0.00 C ATOM 342 C GLN A 24 -14.516 -14.042 -18.361 1.00 0.00 C ATOM 343 O GLN A 24 -14.926 -14.395 -17.250 1.00 0.00 O ATOM 344 CB GLN A 24 -13.139 -15.806 -19.569 1.00 0.00 C ATOM 345 CG GLN A 24 -12.140 -15.936 -20.728 1.00 0.00 C ATOM 346 CD GLN A 24 -12.273 -17.256 -21.485 1.00 0.00 C ATOM 347 OE1 GLN A 24 -13.345 -17.860 -21.536 1.00 0.00 O ATOM 348 NE2 GLN A 24 -11.204 -17.691 -22.115 1.00 0.00 N ATOM 0 H GLN A 24 -11.877 -15.435 -17.424 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.731 -13.672 -19.511 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.948 -16.603 -18.850 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -14.146 -15.960 -19.956 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.288 -15.109 -21.422 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.126 -15.848 -20.338 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.329 -17.170 -22.055 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.250 -18.550 -22.664 1.00 0.00 H new ATOM 357 N PRO A 25 -15.305 -13.304 -19.214 1.00 0.00 N ATOM 358 CA PRO A 25 -14.886 -12.774 -20.538 1.00 0.00 C ATOM 359 C PRO A 25 -14.391 -11.312 -20.447 1.00 0.00 C ATOM 360 O PRO A 25 -14.468 -10.557 -21.423 1.00 0.00 O ATOM 361 CB PRO A 25 -16.201 -12.904 -21.369 1.00 0.00 C ATOM 362 CG PRO A 25 -17.322 -13.088 -20.361 1.00 0.00 C ATOM 363 CD PRO A 25 -16.710 -12.942 -18.976 1.00 0.00 C ATOM 0 HA PRO A 25 -14.041 -13.305 -20.976 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -16.367 -12.015 -21.977 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -16.148 -13.752 -22.052 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -18.105 -12.345 -20.516 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -17.785 -14.068 -20.476 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -16.809 -11.926 -18.593 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -17.183 -13.604 -18.251 1.00 0.00 H new ATOM 371 N CYS A 26 -13.854 -10.946 -19.274 1.00 0.00 N ATOM 372 CA CYS A 26 -13.409 -9.577 -18.979 1.00 0.00 C ATOM 373 C CYS A 26 -12.005 -9.299 -19.556 1.00 0.00 C ATOM 374 O CYS A 26 -11.878 -8.612 -20.577 1.00 0.00 O ATOM 375 CB CYS A 26 -13.437 -9.308 -17.460 1.00 0.00 C ATOM 376 SG CYS A 26 -12.748 -7.693 -17.023 1.00 0.00 S ATOM 0 H CYS A 26 -13.716 -11.595 -18.500 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.106 -8.894 -19.464 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.465 -9.368 -17.104 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.876 -10.089 -16.947 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.410 -7.195 -16.021 1.00 0.00 H new ATOM 381 N GLY A 27 -10.956 -9.852 -18.909 1.00 0.00 N ATOM 382 CA GLY A 27 -9.564 -9.614 -19.326 1.00 0.00 C ATOM 383 C GLY A 27 -8.610 -9.336 -18.168 1.00 0.00 C ATOM 384 O GLY A 27 -7.394 -9.499 -18.331 1.00 0.00 O ATOM 0 H GLY A 27 -11.050 -10.464 -18.099 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.207 -10.484 -19.877 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.541 -8.769 -20.014 1.00 0.00 H new ATOM 388 N HIS A 28 -9.157 -8.889 -17.008 1.00 0.00 N ATOM 389 CA HIS A 28 -8.354 -8.605 -15.788 1.00 0.00 C ATOM 390 C HIS A 28 -7.594 -9.859 -15.318 1.00 0.00 C ATOM 391 O HIS A 28 -8.115 -10.978 -15.398 1.00 0.00 O ATOM 392 CB HIS A 28 -9.232 -8.040 -14.631 1.00 0.00 C ATOM 393 CG HIS A 28 -9.538 -6.562 -14.734 1.00 0.00 C ATOM 394 ND1 HIS A 28 -10.803 -6.064 -14.516 1.00 0.00 N ATOM 395 CD2 HIS A 28 -8.696 -5.533 -14.996 1.00 0.00 C ATOM 396 CE1 HIS A 28 -10.689 -4.756 -14.651 1.00 0.00 C ATOM 397 NE2 HIS A 28 -9.438 -4.389 -14.940 1.00 0.00 N ATOM 0 H HIS A 28 -10.156 -8.717 -16.891 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.628 -7.839 -16.059 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.172 -8.591 -14.604 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.726 -8.227 -13.684 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.640 -5.605 -15.209 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.511 -4.064 -14.541 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.102 -3.438 -15.090 1.00 0.00 H new ATOM 405 N LYS A 29 -6.362 -9.645 -14.824 1.00 0.00 N ATOM 406 CA LYS A 29 -5.402 -10.722 -14.534 1.00 0.00 C ATOM 407 C LYS A 29 -4.838 -10.583 -13.108 1.00 0.00 C ATOM 408 O LYS A 29 -4.637 -9.465 -12.611 1.00 0.00 O ATOM 409 CB LYS A 29 -4.237 -10.681 -15.554 1.00 0.00 C ATOM 410 CG LYS A 29 -4.693 -10.643 -17.016 1.00 0.00 C ATOM 411 CD LYS A 29 -3.527 -10.640 -18.017 1.00 0.00 C ATOM 412 CE LYS A 29 -3.976 -10.257 -19.432 1.00 0.00 C ATOM 413 NZ LYS A 29 -5.048 -11.138 -19.959 1.00 0.00 N ATOM 0 H LYS A 29 -6.003 -8.714 -14.614 1.00 0.00 H new ATOM 0 HA LYS A 29 -5.925 -11.675 -14.613 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.622 -9.804 -15.353 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.604 -11.556 -15.404 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.330 -11.505 -17.213 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.302 -9.754 -17.176 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.763 -9.940 -17.679 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.067 -11.628 -18.039 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.330 -9.226 -19.428 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.118 -10.297 -20.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.055 -11.093 -20.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.873 -12.117 -19.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.969 -10.822 -19.592 1.00 0.00 H new ATOM 427 N SER A 30 -4.578 -11.735 -12.479 1.00 0.00 N ATOM 428 CA SER A 30 -3.911 -11.839 -11.168 1.00 0.00 C ATOM 429 C SER A 30 -3.476 -13.301 -10.959 1.00 0.00 C ATOM 430 O SER A 30 -3.634 -14.128 -11.861 1.00 0.00 O ATOM 431 CB SER A 30 -4.846 -11.358 -10.023 1.00 0.00 C ATOM 432 OG SER A 30 -5.958 -12.213 -9.855 1.00 0.00 O ATOM 0 H SER A 30 -4.829 -12.642 -12.872 1.00 0.00 H new ATOM 0 HA SER A 30 -3.034 -11.192 -11.149 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.283 -11.308 -9.091 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.194 -10.348 -10.239 1.00 0.00 H new ATOM 0 HG SER A 30 -6.627 -12.018 -10.544 1.00 0.00 H new ATOM 438 N CYS A 31 -2.895 -13.614 -9.790 1.00 0.00 N ATOM 439 CA CYS A 31 -2.591 -15.009 -9.409 1.00 0.00 C ATOM 440 C CYS A 31 -3.923 -15.762 -9.224 1.00 0.00 C ATOM 441 O CYS A 31 -4.892 -15.166 -8.731 1.00 0.00 O ATOM 442 CB CYS A 31 -1.764 -15.046 -8.103 1.00 0.00 C ATOM 443 SG CYS A 31 -2.725 -14.717 -6.588 1.00 0.00 S ATOM 0 H CYS A 31 -2.625 -12.923 -9.090 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.999 -15.486 -10.190 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.293 -16.025 -8.014 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.961 -14.312 -8.175 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.587 -13.772 -6.818 1.00 0.00 H new ATOM 448 N LYS A 32 -3.981 -17.051 -9.624 1.00 0.00 N ATOM 449 CA LYS A 32 -5.234 -17.847 -9.544 1.00 0.00 C ATOM 450 C LYS A 32 -5.710 -18.009 -8.088 1.00 0.00 C ATOM 451 O LYS A 32 -6.912 -18.069 -7.833 1.00 0.00 O ATOM 452 CB LYS A 32 -5.092 -19.231 -10.231 1.00 0.00 C ATOM 453 CG LYS A 32 -3.994 -20.158 -9.665 1.00 0.00 C ATOM 454 CD LYS A 32 -3.945 -21.544 -10.372 1.00 0.00 C ATOM 455 CE LYS A 32 -5.232 -22.367 -10.177 1.00 0.00 C ATOM 456 NZ LYS A 32 -5.470 -22.713 -8.749 1.00 0.00 N ATOM 0 H LYS A 32 -3.184 -17.563 -10.003 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.993 -17.286 -10.089 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.049 -19.749 -10.161 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.893 -19.070 -11.291 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.025 -19.669 -9.768 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.165 -20.306 -8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.774 -21.396 -11.438 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.097 -22.111 -9.989 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.083 -21.803 -10.559 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.168 -23.283 -10.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.067 -23.562 -8.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.560 -22.898 -8.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -5.949 -21.921 -8.275 1.00 0.00 H new ATOM 470 N ALA A 33 -4.743 -18.016 -7.149 1.00 0.00 N ATOM 471 CA ALA A 33 -4.993 -18.081 -5.689 1.00 0.00 C ATOM 472 C ALA A 33 -5.962 -16.972 -5.199 1.00 0.00 C ATOM 473 O ALA A 33 -6.709 -17.180 -4.230 1.00 0.00 O ATOM 474 CB ALA A 33 -3.657 -18.001 -4.928 1.00 0.00 C ATOM 0 H ALA A 33 -3.751 -17.976 -7.383 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.478 -19.035 -5.483 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.846 -18.049 -3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.020 -18.835 -5.222 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -3.158 -17.062 -5.167 1.00 0.00 H new ATOM 480 N CYS A 34 -5.940 -15.804 -5.889 1.00 0.00 N ATOM 481 CA CYS A 34 -6.860 -14.670 -5.619 1.00 0.00 C ATOM 482 C CYS A 34 -8.325 -15.094 -5.790 1.00 0.00 C ATOM 483 O CYS A 34 -9.121 -14.979 -4.851 1.00 0.00 O ATOM 484 CB CYS A 34 -6.549 -13.443 -6.533 1.00 0.00 C ATOM 485 SG CYS A 34 -5.475 -12.198 -5.768 1.00 0.00 S ATOM 0 H CYS A 34 -5.284 -15.622 -6.648 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.700 -14.371 -4.583 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.079 -13.798 -7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -7.488 -12.970 -6.819 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.501 -11.908 -6.578 1.00 0.00 H new ATOM 490 N ILE A 35 -8.662 -15.605 -6.985 1.00 0.00 N ATOM 491 CA ILE A 35 -10.048 -15.948 -7.332 1.00 0.00 C ATOM 492 C ILE A 35 -10.473 -17.270 -6.660 1.00 0.00 C ATOM 493 O ILE A 35 -11.660 -17.502 -6.444 1.00 0.00 O ATOM 494 CB ILE A 35 -10.256 -15.997 -8.894 1.00 0.00 C ATOM 495 CG1 ILE A 35 -11.773 -16.069 -9.271 1.00 0.00 C ATOM 496 CG2 ILE A 35 -9.462 -17.159 -9.541 1.00 0.00 C ATOM 497 CD1 ILE A 35 -12.633 -14.952 -8.694 1.00 0.00 C ATOM 0 H ILE A 35 -7.989 -15.790 -7.729 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.694 -15.159 -6.947 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.860 -15.065 -9.298 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -11.863 -16.053 -10.357 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -12.171 -17.026 -8.932 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.631 -17.160 -10.618 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.399 -17.029 -9.341 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -9.797 -18.107 -9.121 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -13.667 -15.088 -9.011 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.580 -14.978 -7.606 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.268 -13.990 -9.052 1.00 0.00 H new ATOM 509 N ASN A 36 -9.490 -18.110 -6.278 1.00 0.00 N ATOM 510 CA ASN A 36 -9.758 -19.332 -5.499 1.00 0.00 C ATOM 511 C ASN A 36 -10.282 -18.959 -4.095 1.00 0.00 C ATOM 512 O ASN A 36 -11.234 -19.569 -3.595 1.00 0.00 O ATOM 513 CB ASN A 36 -8.490 -20.222 -5.396 1.00 0.00 C ATOM 514 CG ASN A 36 -7.919 -20.717 -6.742 1.00 0.00 C ATOM 515 OD1 ASN A 36 -6.721 -20.988 -6.855 1.00 0.00 O ATOM 516 ND2 ASN A 36 -8.747 -20.828 -7.776 1.00 0.00 N ATOM 0 H ASN A 36 -8.505 -17.963 -6.497 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.523 -19.909 -6.018 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -7.714 -19.661 -4.876 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.724 -21.089 -4.779 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.394 -21.141 -8.680 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -9.735 -20.600 -7.665 1.00 0.00 H new ATOM 523 N GLN A 37 -9.663 -17.929 -3.488 1.00 0.00 N ATOM 524 CA GLN A 37 -10.113 -17.352 -2.205 1.00 0.00 C ATOM 525 C GLN A 37 -11.448 -16.591 -2.388 1.00 0.00 C ATOM 526 O GLN A 37 -12.355 -16.682 -1.551 1.00 0.00 O ATOM 527 CB GLN A 37 -9.035 -16.382 -1.642 1.00 0.00 C ATOM 528 CG GLN A 37 -9.443 -15.666 -0.329 1.00 0.00 C ATOM 529 CD GLN A 37 -8.478 -14.573 0.132 1.00 0.00 C ATOM 530 OE1 GLN A 37 -7.801 -13.935 -0.674 1.00 0.00 O ATOM 531 NE2 GLN A 37 -8.441 -14.323 1.433 1.00 0.00 N ATOM 0 H GLN A 37 -8.836 -17.472 -3.873 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.265 -18.169 -1.500 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.116 -16.941 -1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.810 -15.629 -2.398 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.431 -15.226 -0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.531 -16.411 0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.015 -14.871 2.074 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.839 -13.583 1.793 1.00 0.00 H new ATOM 540 N HIS A 38 -11.553 -15.851 -3.509 1.00 0.00 N ATOM 541 CA HIS A 38 -12.682 -14.941 -3.773 1.00 0.00 C ATOM 542 C HIS A 38 -13.987 -15.710 -4.065 1.00 0.00 C ATOM 543 O HIS A 38 -15.041 -15.255 -3.664 1.00 0.00 O ATOM 544 CB HIS A 38 -12.341 -13.970 -4.930 1.00 0.00 C ATOM 545 CG HIS A 38 -13.384 -12.901 -5.202 1.00 0.00 C ATOM 546 ND1 HIS A 38 -13.517 -11.805 -4.384 1.00 0.00 N ATOM 547 CD2 HIS A 38 -14.301 -12.809 -6.198 1.00 0.00 C ATOM 548 CE1 HIS A 38 -14.498 -11.081 -4.894 1.00 0.00 C ATOM 549 NE2 HIS A 38 -15.002 -11.647 -5.995 1.00 0.00 N ATOM 0 H HIS A 38 -10.858 -15.868 -4.255 1.00 0.00 H new ATOM 0 HA HIS A 38 -12.850 -14.357 -2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.393 -13.482 -4.706 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.193 -14.551 -5.840 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -12.969 -11.593 -3.551 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -14.451 -13.517 -7.000 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.848 -10.150 -4.474 1.00 0.00 H new ATOM 557 N LEU A 39 -13.905 -16.887 -4.726 1.00 0.00 N ATOM 558 CA LEU A 39 -15.103 -17.716 -5.057 1.00 0.00 C ATOM 559 C LEU A 39 -15.721 -18.380 -3.804 1.00 0.00 C ATOM 560 O LEU A 39 -16.825 -18.932 -3.862 1.00 0.00 O ATOM 561 CB LEU A 39 -14.770 -18.777 -6.147 1.00 0.00 C ATOM 562 CG LEU A 39 -14.539 -18.219 -7.594 1.00 0.00 C ATOM 563 CD1 LEU A 39 -14.236 -19.347 -8.605 1.00 0.00 C ATOM 564 CD2 LEU A 39 -15.732 -17.362 -8.071 1.00 0.00 C ATOM 0 H LEU A 39 -13.024 -17.291 -5.044 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.855 -17.038 -5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.875 -19.318 -5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -15.584 -19.501 -6.183 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.661 -17.575 -7.545 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -14.083 -18.917 -9.595 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -13.336 -19.879 -8.297 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -15.075 -20.042 -8.637 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -15.535 -16.993 -9.078 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.637 -17.970 -8.078 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -15.867 -16.518 -7.395 1.00 0.00 H new ATOM 576 N MET A 40 -14.994 -18.317 -2.677 1.00 0.00 N ATOM 577 CA MET A 40 -15.513 -18.716 -1.350 1.00 0.00 C ATOM 578 C MET A 40 -16.441 -17.611 -0.783 1.00 0.00 C ATOM 579 O MET A 40 -17.228 -17.861 0.130 1.00 0.00 O ATOM 580 CB MET A 40 -14.323 -18.988 -0.387 1.00 0.00 C ATOM 581 CG MET A 40 -13.324 -20.042 -0.896 1.00 0.00 C ATOM 582 SD MET A 40 -11.829 -20.127 0.115 1.00 0.00 S ATOM 583 CE MET A 40 -10.855 -21.341 -0.779 1.00 0.00 C ATOM 0 H MET A 40 -14.029 -17.988 -2.656 1.00 0.00 H new ATOM 0 HA MET A 40 -16.099 -19.630 -1.450 1.00 0.00 H new ATOM 0 HB2 MET A 40 -13.790 -18.053 -0.214 1.00 0.00 H new ATOM 0 HB3 MET A 40 -14.717 -19.313 0.576 1.00 0.00 H new ATOM 0 HG2 MET A 40 -13.807 -21.019 -0.907 1.00 0.00 H new ATOM 0 HG3 MET A 40 -13.050 -19.810 -1.925 1.00 0.00 H new ATOM 0 HE1 MET A 40 -10.153 -21.819 -0.096 1.00 0.00 H new ATOM 0 HE2 MET A 40 -11.516 -22.095 -1.206 1.00 0.00 H new ATOM 0 HE3 MET A 40 -10.303 -20.847 -1.579 1.00 0.00 H new ATOM 593 N ASN A 41 -16.331 -16.399 -1.358 1.00 0.00 N ATOM 594 CA ASN A 41 -17.126 -15.210 -0.985 1.00 0.00 C ATOM 595 C ASN A 41 -18.096 -14.821 -2.141 1.00 0.00 C ATOM 596 O ASN A 41 -19.301 -15.087 -2.068 1.00 0.00 O ATOM 597 CB ASN A 41 -16.155 -14.033 -0.639 1.00 0.00 C ATOM 598 CG ASN A 41 -16.855 -12.693 -0.330 1.00 0.00 C ATOM 599 OD1 ASN A 41 -17.956 -12.654 0.219 1.00 0.00 O ATOM 600 ND2 ASN A 41 -16.215 -11.583 -0.692 1.00 0.00 N ATOM 0 H ASN A 41 -15.671 -16.213 -2.113 1.00 0.00 H new ATOM 0 HA ASN A 41 -17.734 -15.434 -0.108 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -15.550 -14.319 0.222 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -15.471 -13.886 -1.475 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.636 -10.671 -0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -15.303 -11.645 -1.145 1.00 0.00 H new ATOM 607 N ASN A 42 -17.552 -14.212 -3.224 1.00 0.00 N ATOM 608 CA ASN A 42 -18.336 -13.712 -4.385 1.00 0.00 C ATOM 609 C ASN A 42 -17.776 -14.271 -5.712 1.00 0.00 C ATOM 610 O ASN A 42 -16.730 -14.913 -5.727 1.00 0.00 O ATOM 611 CB ASN A 42 -18.320 -12.156 -4.404 1.00 0.00 C ATOM 612 CG ASN A 42 -19.011 -11.495 -3.195 1.00 0.00 C ATOM 613 OD1 ASN A 42 -18.594 -10.426 -2.741 1.00 0.00 O ATOM 614 ND2 ASN A 42 -20.097 -12.086 -2.698 1.00 0.00 N ATOM 0 H ASN A 42 -16.549 -14.052 -3.318 1.00 0.00 H new ATOM 0 HA ASN A 42 -19.365 -14.057 -4.281 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -17.285 -11.816 -4.445 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -18.805 -11.811 -5.317 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -20.604 -11.655 -1.925 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -20.422 -12.970 -3.091 1.00 0.00 H new ATOM 621 N LYS A 43 -18.470 -14.005 -6.833 1.00 0.00 N ATOM 622 CA LYS A 43 -18.087 -14.540 -8.166 1.00 0.00 C ATOM 623 C LYS A 43 -17.607 -13.422 -9.107 1.00 0.00 C ATOM 624 O LYS A 43 -17.535 -13.613 -10.323 1.00 0.00 O ATOM 625 CB LYS A 43 -19.296 -15.298 -8.785 1.00 0.00 C ATOM 626 CG LYS A 43 -19.780 -16.515 -7.958 1.00 0.00 C ATOM 627 CD LYS A 43 -21.001 -17.214 -8.592 1.00 0.00 C ATOM 628 CE LYS A 43 -21.501 -18.415 -7.772 1.00 0.00 C ATOM 629 NZ LYS A 43 -22.703 -19.050 -8.377 1.00 0.00 N ATOM 0 H LYS A 43 -19.305 -13.420 -6.849 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.254 -15.231 -8.036 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -20.125 -14.600 -8.902 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.023 -15.638 -9.784 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -18.965 -17.232 -7.862 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.036 -16.187 -6.951 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.811 -16.492 -8.699 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -20.739 -17.550 -9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -20.704 -19.154 -7.691 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.736 -18.088 -6.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.003 -19.854 -7.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.474 -18.354 -8.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.473 -19.387 -9.334 1.00 0.00 H new ATOM 643 N ASP A 44 -17.236 -12.270 -8.530 1.00 0.00 N ATOM 644 CA ASP A 44 -16.970 -11.036 -9.299 1.00 0.00 C ATOM 645 C ASP A 44 -15.473 -10.841 -9.606 1.00 0.00 C ATOM 646 O ASP A 44 -14.607 -11.480 -9.008 1.00 0.00 O ATOM 647 CB ASP A 44 -17.541 -9.825 -8.530 1.00 0.00 C ATOM 648 CG ASP A 44 -19.045 -9.984 -8.225 1.00 0.00 C ATOM 649 OD1 ASP A 44 -19.876 -9.696 -9.108 1.00 0.00 O ATOM 650 OD2 ASP A 44 -19.389 -10.434 -7.108 1.00 0.00 O ATOM 0 H ASP A 44 -17.111 -12.163 -7.523 1.00 0.00 H new ATOM 0 HA ASP A 44 -17.468 -11.126 -10.265 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -16.994 -9.700 -7.596 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -17.385 -8.919 -9.115 1.00 0.00 H new ATOM 655 N CYS A 45 -15.190 -9.923 -10.538 1.00 0.00 N ATOM 656 CA CYS A 45 -13.828 -9.666 -11.052 1.00 0.00 C ATOM 657 C CYS A 45 -13.140 -8.504 -10.294 1.00 0.00 C ATOM 658 O CYS A 45 -12.522 -7.621 -10.905 1.00 0.00 O ATOM 659 CB CYS A 45 -13.949 -9.394 -12.562 1.00 0.00 C ATOM 660 SG CYS A 45 -12.403 -9.073 -13.454 1.00 0.00 S ATOM 0 H CYS A 45 -15.902 -9.330 -10.964 1.00 0.00 H new ATOM 0 HA CYS A 45 -13.188 -10.533 -10.886 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -14.438 -10.251 -13.025 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.608 -8.537 -12.702 1.00 0.00 H new ATOM 0 HG CYS A 45 -12.674 -8.633 -14.647 1.00 0.00 H new ATOM 665 N PHE A 46 -13.255 -8.562 -8.943 1.00 0.00 N ATOM 666 CA PHE A 46 -12.566 -7.673 -7.970 1.00 0.00 C ATOM 667 C PHE A 46 -12.800 -6.163 -8.237 1.00 0.00 C ATOM 668 O PHE A 46 -13.689 -5.547 -7.643 1.00 0.00 O ATOM 669 CB PHE A 46 -11.036 -7.985 -7.901 1.00 0.00 C ATOM 670 CG PHE A 46 -10.686 -9.418 -7.486 1.00 0.00 C ATOM 671 CD1 PHE A 46 -10.682 -10.453 -8.422 1.00 0.00 C ATOM 672 CD2 PHE A 46 -10.348 -9.725 -6.166 1.00 0.00 C ATOM 673 CE1 PHE A 46 -10.356 -11.742 -8.051 1.00 0.00 C ATOM 674 CE2 PHE A 46 -10.019 -11.014 -5.800 1.00 0.00 C ATOM 675 CZ PHE A 46 -10.021 -12.021 -6.745 1.00 0.00 C ATOM 0 H PHE A 46 -13.850 -9.252 -8.484 1.00 0.00 H new ATOM 0 HA PHE A 46 -13.017 -7.891 -7.002 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -10.596 -7.788 -8.878 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.571 -7.295 -7.197 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -10.937 -10.243 -9.450 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -10.344 -8.943 -5.422 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.364 -12.533 -8.786 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -9.760 -11.235 -4.775 1.00 0.00 H new ATOM 0 HZ PHE A 46 -9.759 -13.029 -6.459 1.00 0.00 H new ATOM 685 N PHE A 47 -11.999 -5.608 -9.168 1.00 0.00 N ATOM 686 CA PHE A 47 -11.931 -4.168 -9.450 1.00 0.00 C ATOM 687 C PHE A 47 -13.209 -3.700 -10.162 1.00 0.00 C ATOM 688 O PHE A 47 -13.977 -2.902 -9.621 1.00 0.00 O ATOM 689 CB PHE A 47 -10.683 -3.857 -10.321 1.00 0.00 C ATOM 690 CG PHE A 47 -9.363 -4.360 -9.728 1.00 0.00 C ATOM 691 CD1 PHE A 47 -8.654 -3.589 -8.808 1.00 0.00 C ATOM 692 CD2 PHE A 47 -8.832 -5.601 -10.095 1.00 0.00 C ATOM 693 CE1 PHE A 47 -7.463 -4.042 -8.270 1.00 0.00 C ATOM 694 CE2 PHE A 47 -7.640 -6.050 -9.555 1.00 0.00 C ATOM 695 CZ PHE A 47 -6.956 -5.269 -8.644 1.00 0.00 C ATOM 0 H PHE A 47 -11.372 -6.161 -9.753 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.846 -3.629 -8.506 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -10.820 -4.304 -11.305 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.615 -2.779 -10.467 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -9.040 -2.625 -8.511 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -9.359 -6.216 -10.809 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -6.929 -3.434 -7.555 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -7.244 -7.012 -9.846 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.024 -5.619 -8.225 1.00 0.00 H new ATOM 705 N CYS A 48 -13.439 -4.238 -11.370 1.00 0.00 N ATOM 706 CA CYS A 48 -14.581 -3.839 -12.229 1.00 0.00 C ATOM 707 C CYS A 48 -15.892 -4.525 -11.775 1.00 0.00 C ATOM 708 O CYS A 48 -16.979 -4.129 -12.208 1.00 0.00 O ATOM 709 CB CYS A 48 -14.288 -4.190 -13.701 1.00 0.00 C ATOM 710 SG CYS A 48 -14.435 -5.963 -14.048 1.00 0.00 S ATOM 0 H CYS A 48 -12.846 -4.958 -11.783 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.710 -2.761 -12.134 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -14.976 -3.641 -14.344 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -13.281 -3.858 -13.955 1.00 0.00 H new ATOM 0 HG CYS A 48 -13.397 -6.585 -13.575 1.00 0.00 H new ATOM 715 N LYS A 49 -15.756 -5.574 -10.915 1.00 0.00 N ATOM 716 CA LYS A 49 -16.888 -6.316 -10.283 1.00 0.00 C ATOM 717 C LYS A 49 -17.780 -7.074 -11.305 1.00 0.00 C ATOM 718 O LYS A 49 -18.882 -7.514 -10.961 1.00 0.00 O ATOM 719 CB LYS A 49 -17.756 -5.364 -9.397 1.00 0.00 C ATOM 720 CG LYS A 49 -16.967 -4.592 -8.313 1.00 0.00 C ATOM 721 CD LYS A 49 -17.840 -3.527 -7.614 1.00 0.00 C ATOM 722 CE LYS A 49 -17.044 -2.632 -6.652 1.00 0.00 C ATOM 723 NZ LYS A 49 -17.878 -1.531 -6.112 1.00 0.00 N ATOM 0 H LYS A 49 -14.843 -5.934 -10.637 1.00 0.00 H new ATOM 0 HA LYS A 49 -16.431 -7.077 -9.650 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -18.257 -4.644 -10.044 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -18.535 -5.952 -8.911 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -16.588 -5.294 -7.571 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -16.101 -4.110 -8.768 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -18.317 -2.903 -8.370 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -18.637 -4.025 -7.062 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.659 -3.234 -5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -16.182 -2.214 -7.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.308 -0.948 -5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.225 -0.942 -6.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -18.687 -1.930 -5.594 1.00 0.00 H new ATOM 737 N THR A 50 -17.291 -7.245 -12.544 1.00 0.00 N ATOM 738 CA THR A 50 -17.979 -8.041 -13.574 1.00 0.00 C ATOM 739 C THR A 50 -17.965 -9.528 -13.163 1.00 0.00 C ATOM 740 O THR A 50 -16.887 -10.082 -12.925 1.00 0.00 O ATOM 741 CB THR A 50 -17.269 -7.863 -14.962 1.00 0.00 C ATOM 742 OG1 THR A 50 -17.060 -6.464 -15.216 1.00 0.00 O ATOM 743 CG2 THR A 50 -18.075 -8.479 -16.124 1.00 0.00 C ATOM 0 H THR A 50 -16.411 -6.837 -12.859 1.00 0.00 H new ATOM 0 HA THR A 50 -19.009 -7.697 -13.664 1.00 0.00 H new ATOM 0 HB THR A 50 -16.317 -8.392 -14.910 1.00 0.00 H new ATOM 0 HG1 THR A 50 -16.118 -6.241 -15.062 1.00 0.00 H new ATOM 0 HG21 THR A 50 -17.538 -8.327 -17.060 1.00 0.00 H new ATOM 0 HG22 THR A 50 -18.206 -9.547 -15.950 1.00 0.00 H new ATOM 0 HG23 THR A 50 -19.052 -7.999 -16.184 1.00 0.00 H new ATOM 751 N THR A 51 -19.153 -10.149 -13.035 1.00 0.00 N ATOM 752 CA THR A 51 -19.273 -11.559 -12.630 1.00 0.00 C ATOM 753 C THR A 51 -18.598 -12.476 -13.680 1.00 0.00 C ATOM 754 O THR A 51 -18.983 -12.495 -14.858 1.00 0.00 O ATOM 755 CB THR A 51 -20.764 -11.961 -12.403 1.00 0.00 C ATOM 756 OG1 THR A 51 -21.367 -11.041 -11.474 1.00 0.00 O ATOM 757 CG2 THR A 51 -20.908 -13.405 -11.866 1.00 0.00 C ATOM 0 H THR A 51 -20.048 -9.691 -13.208 1.00 0.00 H new ATOM 0 HA THR A 51 -18.757 -11.687 -11.678 1.00 0.00 H new ATOM 0 HB THR A 51 -21.269 -11.919 -13.368 1.00 0.00 H new ATOM 0 HG1 THR A 51 -20.698 -10.754 -10.818 1.00 0.00 H new ATOM 0 HG21 THR A 51 -21.964 -13.637 -11.725 1.00 0.00 H new ATOM 0 HG22 THR A 51 -20.476 -14.104 -12.582 1.00 0.00 H new ATOM 0 HG23 THR A 51 -20.386 -13.492 -10.913 1.00 0.00 H new ATOM 765 N ILE A 52 -17.557 -13.183 -13.222 1.00 0.00 N ATOM 766 CA ILE A 52 -16.677 -14.007 -14.056 1.00 0.00 C ATOM 767 C ILE A 52 -17.393 -15.287 -14.522 1.00 0.00 C ATOM 768 O ILE A 52 -17.998 -15.996 -13.707 1.00 0.00 O ATOM 769 CB ILE A 52 -15.380 -14.394 -13.246 1.00 0.00 C ATOM 770 CG1 ILE A 52 -14.692 -13.114 -12.674 1.00 0.00 C ATOM 771 CG2 ILE A 52 -14.386 -15.213 -14.112 1.00 0.00 C ATOM 772 CD1 ILE A 52 -13.517 -13.381 -11.757 1.00 0.00 C ATOM 0 H ILE A 52 -17.298 -13.197 -12.236 1.00 0.00 H new ATOM 0 HA ILE A 52 -16.402 -13.426 -14.936 1.00 0.00 H new ATOM 0 HB ILE A 52 -15.685 -15.028 -12.414 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -14.352 -12.498 -13.507 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -15.435 -12.532 -12.129 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -13.505 -15.461 -13.519 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -14.867 -16.131 -14.448 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -14.086 -14.623 -14.978 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -13.104 -12.434 -11.409 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -13.850 -13.968 -10.901 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -12.750 -13.934 -12.300 1.00 0.00 H new ATOM 784 N VAL A 53 -17.332 -15.553 -15.836 1.00 0.00 N ATOM 785 CA VAL A 53 -17.827 -16.803 -16.421 1.00 0.00 C ATOM 786 C VAL A 53 -16.784 -17.915 -16.207 1.00 0.00 C ATOM 787 O VAL A 53 -17.085 -18.947 -15.597 1.00 0.00 O ATOM 788 CB VAL A 53 -18.158 -16.626 -17.955 1.00 0.00 C ATOM 789 CG1 VAL A 53 -18.500 -17.972 -18.649 1.00 0.00 C ATOM 790 CG2 VAL A 53 -19.311 -15.611 -18.144 1.00 0.00 C ATOM 0 H VAL A 53 -16.938 -14.907 -16.520 1.00 0.00 H new ATOM 0 HA VAL A 53 -18.755 -17.082 -15.922 1.00 0.00 H new ATOM 0 HB VAL A 53 -17.258 -16.241 -18.434 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -18.719 -17.793 -19.702 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -17.651 -18.650 -18.565 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -19.370 -18.419 -18.168 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -19.527 -15.500 -19.207 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -20.201 -15.971 -17.628 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -19.018 -14.646 -17.731 1.00 0.00 H new ATOM 800 N SER A 54 -15.542 -17.665 -16.666 1.00 0.00 N ATOM 801 CA SER A 54 -14.455 -18.668 -16.661 1.00 0.00 C ATOM 802 C SER A 54 -13.136 -18.022 -16.208 1.00 0.00 C ATOM 803 O SER A 54 -12.885 -16.861 -16.497 1.00 0.00 O ATOM 804 CB SER A 54 -14.283 -19.254 -18.082 1.00 0.00 C ATOM 805 OG SER A 54 -15.503 -19.800 -18.567 1.00 0.00 O ATOM 0 H SER A 54 -15.263 -16.763 -17.051 1.00 0.00 H new ATOM 0 HA SER A 54 -14.715 -19.466 -15.965 1.00 0.00 H new ATOM 0 HB2 SER A 54 -13.936 -18.474 -18.760 1.00 0.00 H new ATOM 0 HB3 SER A 54 -13.516 -20.028 -18.068 1.00 0.00 H new ATOM 0 HG SER A 54 -15.365 -20.161 -19.467 1.00 0.00 H new ATOM 811 N VAL A 55 -12.305 -18.782 -15.479 1.00 0.00 N ATOM 812 CA VAL A 55 -10.929 -18.370 -15.128 1.00 0.00 C ATOM 813 C VAL A 55 -9.947 -19.358 -15.769 1.00 0.00 C ATOM 814 O VAL A 55 -10.011 -20.563 -15.486 1.00 0.00 O ATOM 815 CB VAL A 55 -10.684 -18.333 -13.568 1.00 0.00 C ATOM 816 CG1 VAL A 55 -9.247 -17.850 -13.239 1.00 0.00 C ATOM 817 CG2 VAL A 55 -11.740 -17.459 -12.846 1.00 0.00 C ATOM 0 H VAL A 55 -12.563 -19.699 -15.115 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.777 -17.358 -15.502 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.791 -19.353 -13.198 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.107 -17.835 -12.158 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.523 -18.529 -13.689 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.100 -16.846 -13.638 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.540 -17.457 -11.775 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.690 -16.439 -13.226 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.735 -17.865 -13.028 1.00 0.00 H new ATOM 827 N GLU A 56 -9.072 -18.857 -16.654 1.00 0.00 N ATOM 828 CA GLU A 56 -7.992 -19.660 -17.259 1.00 0.00 C ATOM 829 C GLU A 56 -6.657 -19.391 -16.547 1.00 0.00 C ATOM 830 O GLU A 56 -6.537 -18.454 -15.752 1.00 0.00 O ATOM 831 CB GLU A 56 -7.837 -19.338 -18.764 1.00 0.00 C ATOM 832 CG GLU A 56 -9.069 -19.624 -19.640 1.00 0.00 C ATOM 833 CD GLU A 56 -8.782 -19.360 -21.130 1.00 0.00 C ATOM 834 OE1 GLU A 56 -8.496 -18.194 -21.487 1.00 0.00 O ATOM 835 OE2 GLU A 56 -8.795 -20.308 -21.948 1.00 0.00 O ATOM 0 H GLU A 56 -9.091 -17.888 -16.971 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.260 -20.710 -17.146 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -7.579 -18.284 -18.866 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -6.996 -19.911 -19.154 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -9.377 -20.661 -19.507 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -9.901 -19.000 -19.313 1.00 0.00 H new ATOM 842 N ASP A 57 -5.663 -20.233 -16.843 1.00 0.00 N ATOM 843 CA ASP A 57 -4.285 -20.071 -16.363 1.00 0.00 C ATOM 844 C ASP A 57 -3.494 -19.306 -17.433 1.00 0.00 C ATOM 845 O ASP A 57 -3.113 -19.889 -18.456 1.00 0.00 O ATOM 846 CB ASP A 57 -3.641 -21.457 -16.077 1.00 0.00 C ATOM 847 CG ASP A 57 -4.426 -22.292 -15.047 1.00 0.00 C ATOM 848 OD1 ASP A 57 -5.390 -22.986 -15.439 1.00 0.00 O ATOM 849 OD2 ASP A 57 -4.085 -22.259 -13.842 1.00 0.00 O ATOM 0 H ASP A 57 -5.793 -21.057 -17.430 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.275 -19.511 -15.428 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.570 -22.016 -17.010 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.623 -21.310 -15.715 1.00 0.00 H new ATOM 854 N TRP A 58 -3.289 -17.994 -17.218 1.00 0.00 N ATOM 855 CA TRP A 58 -2.660 -17.116 -18.216 1.00 0.00 C ATOM 856 C TRP A 58 -1.143 -17.391 -18.316 1.00 0.00 C ATOM 857 O TRP A 58 -0.383 -17.107 -17.381 1.00 0.00 O ATOM 858 CB TRP A 58 -2.938 -15.620 -17.902 1.00 0.00 C ATOM 859 CG TRP A 58 -2.355 -14.667 -18.932 1.00 0.00 C ATOM 860 CD1 TRP A 58 -2.642 -14.619 -20.270 1.00 0.00 C ATOM 861 CD2 TRP A 58 -1.374 -13.645 -18.703 1.00 0.00 C ATOM 862 NE1 TRP A 58 -1.901 -13.637 -20.876 1.00 0.00 N ATOM 863 CE2 TRP A 58 -1.112 -13.028 -19.941 1.00 0.00 C ATOM 864 CE3 TRP A 58 -0.685 -13.202 -17.578 1.00 0.00 C ATOM 865 CZ2 TRP A 58 -0.208 -11.980 -20.072 1.00 0.00 C ATOM 866 CZ3 TRP A 58 0.218 -12.166 -17.705 1.00 0.00 C ATOM 867 CH2 TRP A 58 0.456 -11.570 -18.950 1.00 0.00 C ATOM 0 H TRP A 58 -3.553 -17.518 -16.355 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.106 -17.339 -19.185 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -4.015 -15.463 -17.842 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -2.526 -15.380 -16.922 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -3.349 -15.261 -20.775 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -1.934 -13.399 -21.867 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.855 -13.664 -16.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.036 -11.506 -21.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.748 -11.810 -16.834 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.178 -10.771 -19.025 1.00 0.00 H new