USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 285 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 33 CYS SG : rot -165:sc= -0.92 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.454 K(o=-8.3,f=-9.4) USER MOD Set 1.3: A 36 CYS SG : rot 144:sc= -3.26! USER MOD Set 1.4: A 38 ASN :FLIP amide:sc= -3.42! C(o=-12!,f=-8.3!) USER MOD Set 1.5: A 69 CYS SG : rot -162:sc= -1.93! USER MOD Set 1.6: A 72 CYS SG : rot 84:sc= 0.784 USER MOD Set 2.1: A 18 THR OG1 : rot 84:sc= 0.1 USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 16 ASN :FLIP amide:sc= 0.0904 F(o=-0.41,f=0.19) USER MOD Set 3.2: A 23 THR OG1 : rot -59:sc= 0.103 USER MOD Set 4.1: A 17 CYS SG : rot 161:sc= -1.13 USER MOD Set 4.2: A 20 CYS SG : rot -42:sc= 0.337 USER MOD Set 4.3: A 41 CYS SG : rot -137:sc= 1.33 USER MOD Set 4.4: A 44 CYS SG : rot 83:sc= 0.609 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -120:sc= -0.0972 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -63:sc= -0.441 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot -30:sc= 0.104 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.86 K(o=-2.9,f=-5.4!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 75 THR OG1 : rot 78:sc= 0.0825 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.626 1.497 -1.077 1.00 0.00 N ATOM 195 CA ASN A 16 -10.938 0.459 -1.836 1.00 0.00 C ATOM 196 C ASN A 16 -9.439 0.736 -1.900 1.00 0.00 C ATOM 197 O ASN A 16 -8.977 1.809 -1.510 1.00 0.00 O ATOM 198 CB ASN A 16 -11.511 0.368 -3.252 1.00 0.00 C ATOM 199 CG ASN A 16 -12.994 0.682 -3.296 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.774 -0.031 -2.491 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.433 1.555 -4.045 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.093 -0.492 -1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.976 1.060 -3.903 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.343 -0.634 -3.646 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.797 2.078 -4.646 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.433 1.755 -4.064 1.00 0.00 H new ATOM 208 N CYS A 17 -8.683 -0.240 -2.394 1.00 0.00 N ATOM 209 CA CYS A 17 -7.237 -0.103 -2.509 1.00 0.00 C ATOM 210 C CYS A 17 -6.871 1.110 -3.360 1.00 0.00 C ATOM 211 O CYS A 17 -7.602 1.482 -4.279 1.00 0.00 O ATOM 212 CB CYS A 17 -6.631 -1.369 -3.120 1.00 0.00 C ATOM 213 SG CYS A 17 -4.827 -1.288 -3.362 1.00 0.00 S ATOM 0 H CYS A 17 -9.049 -1.134 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.830 0.041 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.863 -2.217 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.108 -1.560 -4.082 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.352 -2.491 -3.490 1.00 0.00 H new ATOM 218 N THR A 18 -5.734 1.724 -3.047 1.00 0.00 N ATOM 219 CA THR A 18 -5.270 2.895 -3.781 1.00 0.00 C ATOM 220 C THR A 18 -4.318 2.499 -4.903 1.00 0.00 C ATOM 221 O THR A 18 -3.511 3.308 -5.360 1.00 0.00 O ATOM 222 CB THR A 18 -4.561 3.896 -2.850 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.380 4.168 -1.707 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.259 5.195 -3.583 1.00 0.00 C ATOM 0 H THR A 18 -5.117 1.430 -2.290 1.00 0.00 H new ATOM 0 HA THR A 18 -6.153 3.370 -4.209 1.00 0.00 H new ATOM 0 HB THR A 18 -3.620 3.452 -2.525 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.246 3.468 -1.034 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.758 5.887 -2.906 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.612 4.990 -4.436 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.190 5.640 -3.933 1.00 0.00 H new ATOM 232 N GLY A 19 -4.417 1.249 -5.345 1.00 0.00 N ATOM 233 CA GLY A 19 -3.558 0.768 -6.411 1.00 0.00 C ATOM 234 C GLY A 19 -4.326 0.019 -7.482 1.00 0.00 C ATOM 235 O GLY A 19 -4.167 0.287 -8.673 1.00 0.00 O ATOM 0 H GLY A 19 -5.077 0.561 -4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.039 1.613 -6.864 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.795 0.113 -5.991 1.00 0.00 H new ATOM 239 N CYS A 20 -5.161 -0.924 -7.058 1.00 0.00 N ATOM 240 CA CYS A 20 -5.957 -1.716 -7.988 1.00 0.00 C ATOM 241 C CYS A 20 -7.447 -1.469 -7.778 1.00 0.00 C ATOM 242 O CYS A 20 -8.286 -2.023 -8.488 1.00 0.00 O ATOM 243 CB CYS A 20 -5.646 -3.204 -7.818 1.00 0.00 C ATOM 244 SG CYS A 20 -5.997 -3.851 -6.152 1.00 0.00 S ATOM 0 H CYS A 20 -5.304 -1.158 -6.076 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.697 -1.410 -9.001 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.226 -3.771 -8.546 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.594 -3.373 -8.048 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.602 -2.991 -5.260 1.00 0.00 H new ATOM 249 N SER A 21 -7.770 -0.632 -6.796 1.00 0.00 N ATOM 250 CA SER A 21 -9.159 -0.314 -6.488 1.00 0.00 C ATOM 251 C SER A 21 -9.961 -1.584 -6.221 1.00 0.00 C ATOM 252 O SER A 21 -11.090 -1.729 -6.690 1.00 0.00 O ATOM 253 CB SER A 21 -9.792 0.470 -7.640 1.00 0.00 C ATOM 254 OG SER A 21 -9.598 1.864 -7.475 1.00 0.00 O ATOM 0 H SER A 21 -7.088 -0.162 -6.201 1.00 0.00 H new ATOM 0 HA SER A 21 -9.174 0.300 -5.588 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.356 0.148 -8.586 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.859 0.251 -7.690 1.00 0.00 H new ATOM 0 HG SER A 21 -10.010 2.343 -8.224 1.00 0.00 H new ATOM 260 N ALA A 22 -9.369 -2.501 -5.463 1.00 0.00 N ATOM 261 CA ALA A 22 -10.028 -3.759 -5.131 1.00 0.00 C ATOM 262 C ALA A 22 -10.617 -3.715 -3.725 1.00 0.00 C ATOM 263 O ALA A 22 -9.898 -3.846 -2.735 1.00 0.00 O ATOM 264 CB ALA A 22 -9.050 -4.917 -5.260 1.00 0.00 C ATOM 0 H ALA A 22 -8.435 -2.397 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.846 -3.909 -5.835 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.555 -5.850 -5.009 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.680 -4.969 -6.284 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.213 -4.764 -4.579 1.00 0.00 H new ATOM 270 N THR A 23 -11.931 -3.529 -3.645 1.00 0.00 N ATOM 271 CA THR A 23 -12.617 -3.466 -2.360 1.00 0.00 C ATOM 272 C THR A 23 -12.061 -4.501 -1.389 1.00 0.00 C ATOM 273 O THR A 23 -11.644 -5.587 -1.795 1.00 0.00 O ATOM 274 CB THR A 23 -14.132 -3.690 -2.520 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.634 -2.892 -3.598 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.870 -3.339 -1.237 1.00 0.00 C ATOM 0 H THR A 23 -12.541 -3.419 -4.455 1.00 0.00 H new ATOM 0 HA THR A 23 -12.446 -2.467 -1.959 1.00 0.00 H new ATOM 0 HB THR A 23 -14.299 -4.744 -2.740 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.451 -1.946 -3.418 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.938 -3.505 -1.375 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.507 -3.968 -0.424 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.695 -2.292 -0.991 1.00 0.00 H new ATOM 394 N ARG A 30 -7.826 -4.771 5.059 1.00 0.00 N ATOM 395 CA ARG A 30 -7.306 -3.490 4.596 1.00 0.00 C ATOM 396 C ARG A 30 -5.929 -3.215 5.193 1.00 0.00 C ATOM 397 O ARG A 30 -5.802 -2.933 6.384 1.00 0.00 O ATOM 398 CB ARG A 30 -8.269 -2.361 4.968 1.00 0.00 C ATOM 399 CG ARG A 30 -8.245 -1.195 3.992 1.00 0.00 C ATOM 400 CD ARG A 30 -9.555 -0.423 4.014 1.00 0.00 C ATOM 401 NE ARG A 30 -9.595 0.558 5.095 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.703 1.176 5.487 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.858 0.915 4.889 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.659 2.057 6.478 1.00 0.00 N ATOM 0 HA ARG A 30 -7.211 -3.535 3.511 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.282 -2.761 5.019 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.020 -1.995 5.964 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.423 -0.525 4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.057 -1.566 2.985 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.693 0.084 3.059 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.385 -1.121 4.127 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.723 0.781 5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.896 0.238 4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.708 1.391 5.192 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.773 2.261 6.940 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.511 2.531 6.778 1.00 0.00 H new ATOM 418 N ARG A 31 -4.900 -3.300 4.356 1.00 0.00 N ATOM 419 CA ARG A 31 -3.532 -3.062 4.800 1.00 0.00 C ATOM 420 C ARG A 31 -3.161 -1.589 4.655 1.00 0.00 C ATOM 421 O ARG A 31 -3.630 -0.908 3.742 1.00 0.00 O ATOM 422 CB ARG A 31 -2.556 -3.927 4.000 1.00 0.00 C ATOM 423 CG ARG A 31 -2.318 -5.299 4.608 1.00 0.00 C ATOM 424 CD ARG A 31 -2.004 -6.335 3.540 1.00 0.00 C ATOM 425 NE ARG A 31 -1.893 -7.680 4.097 1.00 0.00 N ATOM 426 CZ ARG A 31 -0.776 -8.166 4.629 1.00 0.00 C ATOM 427 NH1 ARG A 31 0.319 -7.420 4.675 1.00 0.00 N ATOM 428 NH2 ARG A 31 -0.754 -9.400 5.116 1.00 0.00 N ATOM 0 H ARG A 31 -4.988 -3.532 3.367 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.466 -3.332 5.854 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.939 -4.050 2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.603 -3.404 3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.493 -5.245 5.318 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.201 -5.608 5.168 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.786 -6.321 2.780 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.071 -6.071 3.042 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.718 -8.280 4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.306 -6.471 4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.175 -7.795 5.084 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.595 -9.977 5.082 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.104 -9.772 5.524 1.00 0.00 H new ATOM 442 N SER A 32 -2.318 -1.104 5.560 1.00 0.00 N ATOM 443 CA SER A 32 -1.888 0.289 5.535 1.00 0.00 C ATOM 444 C SER A 32 -0.398 0.392 5.220 1.00 0.00 C ATOM 445 O SER A 32 0.437 -0.186 5.916 1.00 0.00 O ATOM 446 CB SER A 32 -2.184 0.960 6.878 1.00 0.00 C ATOM 447 OG SER A 32 -3.547 0.808 7.234 1.00 0.00 O ATOM 0 H SER A 32 -1.919 -1.655 6.320 1.00 0.00 H new ATOM 0 HA SER A 32 -2.444 0.801 4.750 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.552 0.525 7.652 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.936 2.020 6.821 1.00 0.00 H new ATOM 0 HG SER A 32 -3.710 1.244 8.096 1.00 0.00 H new ATOM 453 N CYS A 33 -0.073 1.132 4.166 1.00 0.00 N ATOM 454 CA CYS A 33 1.314 1.312 3.756 1.00 0.00 C ATOM 455 C CYS A 33 2.170 1.785 4.927 1.00 0.00 C ATOM 456 O CYS A 33 1.650 2.241 5.945 1.00 0.00 O ATOM 457 CB CYS A 33 1.402 2.319 2.607 1.00 0.00 C ATOM 458 SG CYS A 33 3.042 2.407 1.819 1.00 0.00 S ATOM 0 H CYS A 33 -0.752 1.617 3.580 1.00 0.00 H new ATOM 0 HA CYS A 33 1.694 0.349 3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.661 2.057 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.138 3.307 2.983 1.00 0.00 H new ATOM 0 HG CYS A 33 3.115 3.479 1.086 1.00 0.00 H new ATOM 463 N SER A 34 3.486 1.672 4.775 1.00 0.00 N ATOM 464 CA SER A 34 4.415 2.084 5.820 1.00 0.00 C ATOM 465 C SER A 34 4.986 3.467 5.525 1.00 0.00 C ATOM 466 O SER A 34 5.295 4.232 6.438 1.00 0.00 O ATOM 467 CB SER A 34 5.551 1.068 5.952 1.00 0.00 C ATOM 468 OG SER A 34 6.274 1.265 7.155 1.00 0.00 O ATOM 0 H SER A 34 3.933 1.298 3.938 1.00 0.00 H new ATOM 0 HA SER A 34 3.867 2.130 6.761 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.144 0.057 5.930 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.225 1.158 5.100 1.00 0.00 H new ATOM 0 HG SER A 34 7.212 1.458 6.945 1.00 0.00 H new ATOM 474 N ASN A 35 5.125 3.782 4.241 1.00 0.00 N ATOM 475 CA ASN A 35 5.660 5.073 3.823 1.00 0.00 C ATOM 476 C ASN A 35 4.547 6.110 3.706 1.00 0.00 C ATOM 477 O ASN A 35 4.408 6.986 4.560 1.00 0.00 O ATOM 478 CB ASN A 35 6.389 4.937 2.485 1.00 0.00 C ATOM 479 CG ASN A 35 6.828 6.277 1.927 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.359 7.120 2.651 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.606 6.481 0.634 1.00 0.00 N ATOM 0 H ASN A 35 4.874 3.161 3.472 1.00 0.00 H new ATOM 0 HA ASN A 35 6.367 5.409 4.582 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.262 4.296 2.613 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.735 4.444 1.766 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.878 7.364 0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.163 5.754 0.072 1.00 0.00 H new ATOM 488 N CYS A 36 3.758 6.005 2.643 1.00 0.00 N ATOM 489 CA CYS A 36 2.657 6.933 2.412 1.00 0.00 C ATOM 490 C CYS A 36 1.584 6.782 3.486 1.00 0.00 C ATOM 491 O CYS A 36 0.904 7.744 3.840 1.00 0.00 O ATOM 492 CB CYS A 36 2.047 6.700 1.029 1.00 0.00 C ATOM 493 SG CYS A 36 1.055 5.178 0.900 1.00 0.00 S ATOM 0 H CYS A 36 3.860 5.286 1.927 1.00 0.00 H new ATOM 0 HA CYS A 36 3.054 7.947 2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.419 7.553 0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.849 6.662 0.292 1.00 0.00 H new ATOM 0 HG CYS A 36 0.036 5.389 0.121 1.00 0.00 H new ATOM 498 N GLY A 37 1.436 5.564 4.000 1.00 0.00 N ATOM 499 CA GLY A 37 0.444 5.308 5.028 1.00 0.00 C ATOM 500 C GLY A 37 -0.970 5.316 4.483 1.00 0.00 C ATOM 501 O GLY A 37 -1.891 5.805 5.136 1.00 0.00 O ATOM 0 H GLY A 37 1.985 4.751 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.646 4.342 5.491 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.533 6.062 5.810 1.00 0.00 H new ATOM 505 N ASN A 38 -1.143 4.775 3.282 1.00 0.00 N ATOM 506 CA ASN A 38 -2.456 4.724 2.648 1.00 0.00 C ATOM 507 C ASN A 38 -3.026 3.309 2.689 1.00 0.00 C ATOM 508 O ASN A 38 -2.351 2.369 3.109 1.00 0.00 O ATOM 509 CB ASN A 38 -2.365 5.208 1.199 1.00 0.00 C ATOM 510 CG ASN A 38 -1.632 6.530 1.076 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.074 6.789 -0.101 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.569 7.308 2.028 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.391 4.366 2.728 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.125 5.382 3.202 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.854 4.455 0.599 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.370 5.313 0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -2.013 7.067 2.914 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.073 8.194 1.931 1.00 0.00 H new ATOM 519 N SER A 39 -4.272 3.166 2.250 1.00 0.00 N ATOM 520 CA SER A 39 -4.934 1.867 2.239 1.00 0.00 C ATOM 521 C SER A 39 -4.546 1.070 0.997 1.00 0.00 C ATOM 522 O SER A 39 -4.427 1.622 -0.097 1.00 0.00 O ATOM 523 CB SER A 39 -6.452 2.044 2.291 1.00 0.00 C ATOM 524 OG SER A 39 -6.925 2.734 1.147 1.00 0.00 O ATOM 0 H SER A 39 -4.844 3.934 1.897 1.00 0.00 H new ATOM 0 HA SER A 39 -4.609 1.314 3.121 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.933 1.068 2.355 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.726 2.595 3.191 1.00 0.00 H new ATOM 0 HG SER A 39 -7.898 2.833 1.204 1.00 0.00 H new ATOM 530 N PHE A 40 -4.350 -0.232 1.175 1.00 0.00 N ATOM 531 CA PHE A 40 -3.975 -1.107 0.070 1.00 0.00 C ATOM 532 C PHE A 40 -4.387 -2.548 0.353 1.00 0.00 C ATOM 533 O PHE A 40 -4.646 -2.919 1.498 1.00 0.00 O ATOM 534 CB PHE A 40 -2.466 -1.035 -0.175 1.00 0.00 C ATOM 535 CG PHE A 40 -1.997 0.315 -0.637 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.207 0.726 -1.944 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.346 1.173 0.235 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.777 1.968 -2.372 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.915 2.416 -0.188 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.129 2.813 -1.493 1.00 0.00 C ATOM 0 H PHE A 40 -4.445 -0.705 2.074 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.499 -0.767 -0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.944 -1.297 0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.191 -1.781 -0.921 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.712 0.068 -2.636 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.174 0.867 1.256 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.948 2.277 -3.393 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.411 3.077 0.502 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.790 3.783 -1.826 1.00 0.00 H new ATOM 550 N CYS A 41 -4.448 -3.357 -0.700 1.00 0.00 N ATOM 551 CA CYS A 41 -4.830 -4.758 -0.567 1.00 0.00 C ATOM 552 C CYS A 41 -3.640 -5.607 -0.130 1.00 0.00 C ATOM 553 O CYS A 41 -2.535 -5.098 0.057 1.00 0.00 O ATOM 554 CB CYS A 41 -5.387 -5.284 -1.892 1.00 0.00 C ATOM 555 SG CYS A 41 -4.211 -5.195 -3.280 1.00 0.00 S ATOM 0 H CYS A 41 -4.238 -3.066 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.603 -4.827 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.697 -6.320 -1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.280 -4.715 -2.150 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.824 -4.759 -4.341 1.00 0.00 H new ATOM 560 N SER A 42 -3.874 -6.906 0.031 1.00 0.00 N ATOM 561 CA SER A 42 -2.823 -7.826 0.450 1.00 0.00 C ATOM 562 C SER A 42 -1.955 -8.235 -0.737 1.00 0.00 C ATOM 563 O SER A 42 -1.147 -9.159 -0.639 1.00 0.00 O ATOM 564 CB SER A 42 -3.434 -9.068 1.101 1.00 0.00 C ATOM 565 OG SER A 42 -4.240 -9.783 0.181 1.00 0.00 O ATOM 0 H SER A 42 -4.782 -7.345 -0.122 1.00 0.00 H new ATOM 0 HA SER A 42 -2.194 -7.314 1.179 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.640 -9.715 1.473 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.034 -8.773 1.962 1.00 0.00 H new ATOM 0 HG SER A 42 -4.617 -10.573 0.622 1.00 0.00 H new ATOM 571 N ARG A 43 -2.129 -7.540 -1.856 1.00 0.00 N ATOM 572 CA ARG A 43 -1.363 -7.831 -3.062 1.00 0.00 C ATOM 573 C ARG A 43 -0.525 -6.625 -3.478 1.00 0.00 C ATOM 574 O ARG A 43 0.487 -6.765 -4.165 1.00 0.00 O ATOM 575 CB ARG A 43 -2.300 -8.233 -4.202 1.00 0.00 C ATOM 576 CG ARG A 43 -3.006 -9.559 -3.972 1.00 0.00 C ATOM 577 CD ARG A 43 -2.184 -10.726 -4.496 1.00 0.00 C ATOM 578 NE ARG A 43 -2.975 -11.949 -4.601 1.00 0.00 N ATOM 579 CZ ARG A 43 -3.303 -12.703 -3.558 1.00 0.00 C ATOM 580 NH1 ARG A 43 -2.911 -12.361 -2.338 1.00 0.00 N ATOM 581 NH2 ARG A 43 -4.025 -13.802 -3.734 1.00 0.00 N ATOM 0 H ARG A 43 -2.793 -6.772 -1.953 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.691 -8.661 -2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.048 -7.452 -4.339 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.728 -8.292 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.192 -9.693 -2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.977 -9.546 -4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.777 -10.472 -5.475 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.336 -10.899 -3.833 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.293 -12.240 -5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.356 -11.517 -2.199 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.165 -12.942 -1.539 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.328 -14.068 -4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.277 -14.381 -2.933 1.00 0.00 H new ATOM 595 N CYS A 44 -0.955 -5.440 -3.058 1.00 0.00 N ATOM 596 CA CYS A 44 -0.247 -4.208 -3.387 1.00 0.00 C ATOM 597 C CYS A 44 0.703 -3.810 -2.261 1.00 0.00 C ATOM 598 O CYS A 44 1.776 -3.258 -2.507 1.00 0.00 O ATOM 599 CB CYS A 44 -1.243 -3.078 -3.652 1.00 0.00 C ATOM 600 SG CYS A 44 -2.153 -3.242 -5.222 1.00 0.00 S ATOM 0 H CYS A 44 -1.791 -5.307 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 44 0.340 -4.385 -4.289 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.959 -3.040 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.707 -2.129 -3.652 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.169 -4.035 -5.054 1.00 0.00 H new ATOM 605 N CYS A 45 0.301 -4.094 -1.027 1.00 0.00 N ATOM 606 CA CYS A 45 1.116 -3.765 0.137 1.00 0.00 C ATOM 607 C CYS A 45 1.991 -4.947 0.540 1.00 0.00 C ATOM 608 O CYS A 45 2.220 -5.187 1.726 1.00 0.00 O ATOM 609 CB CYS A 45 0.224 -3.351 1.309 1.00 0.00 C ATOM 610 SG CYS A 45 1.132 -2.717 2.739 1.00 0.00 S ATOM 0 H CYS A 45 -0.584 -4.551 -0.807 1.00 0.00 H new ATOM 0 HA CYS A 45 1.765 -2.931 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.475 -2.587 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.370 -4.210 1.621 1.00 0.00 H new ATOM 0 HG CYS A 45 1.893 -3.654 3.220 1.00 0.00 H new ATOM 616 N SER A 46 2.475 -5.684 -0.454 1.00 0.00 N ATOM 617 CA SER A 46 3.320 -6.846 -0.203 1.00 0.00 C ATOM 618 C SER A 46 4.739 -6.605 -0.709 1.00 0.00 C ATOM 619 O SER A 46 5.388 -7.513 -1.228 1.00 0.00 O ATOM 620 CB SER A 46 2.731 -8.087 -0.875 1.00 0.00 C ATOM 621 OG SER A 46 3.066 -9.263 -0.159 1.00 0.00 O ATOM 0 H SER A 46 2.297 -5.497 -1.441 1.00 0.00 H new ATOM 0 HA SER A 46 3.359 -7.009 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.647 -7.991 -0.936 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.102 -8.162 -1.897 1.00 0.00 H new ATOM 0 HG SER A 46 2.676 -10.042 -0.608 1.00 0.00 H new ATOM 627 N PHE A 47 5.215 -5.373 -0.555 1.00 0.00 N ATOM 628 CA PHE A 47 6.556 -5.011 -0.997 1.00 0.00 C ATOM 629 C PHE A 47 7.432 -4.618 0.189 1.00 0.00 C ATOM 630 O PHE A 47 7.202 -3.594 0.833 1.00 0.00 O ATOM 631 CB PHE A 47 6.491 -3.859 -2.002 1.00 0.00 C ATOM 632 CG PHE A 47 5.885 -4.246 -3.321 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.654 -4.857 -4.298 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.547 -4.001 -3.582 1.00 0.00 C ATOM 635 CE1 PHE A 47 6.099 -5.214 -5.513 1.00 0.00 C ATOM 636 CE2 PHE A 47 3.986 -4.356 -4.795 1.00 0.00 C ATOM 637 CZ PHE A 47 4.763 -4.964 -5.761 1.00 0.00 C ATOM 0 H PHE A 47 4.691 -4.609 -0.127 1.00 0.00 H new ATOM 0 HA PHE A 47 7.000 -5.881 -1.481 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.911 -3.043 -1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.498 -3.479 -2.172 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.698 -5.057 -4.109 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.935 -3.527 -2.829 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.709 -5.688 -6.268 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.942 -4.158 -4.987 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.327 -5.244 -6.709 1.00 0.00 H new ATOM 647 N LYS A 48 8.438 -5.439 0.471 1.00 0.00 N ATOM 648 CA LYS A 48 9.350 -5.179 1.579 1.00 0.00 C ATOM 649 C LYS A 48 10.427 -4.178 1.173 1.00 0.00 C ATOM 650 O LYS A 48 11.194 -4.420 0.240 1.00 0.00 O ATOM 651 CB LYS A 48 10.000 -6.483 2.047 1.00 0.00 C ATOM 652 CG LYS A 48 9.066 -7.377 2.844 1.00 0.00 C ATOM 653 CD LYS A 48 9.829 -8.462 3.584 1.00 0.00 C ATOM 654 CE LYS A 48 10.334 -7.968 4.931 1.00 0.00 C ATOM 655 NZ LYS A 48 10.425 -9.071 5.928 1.00 0.00 N ATOM 0 H LYS A 48 8.642 -6.290 -0.052 1.00 0.00 H new ATOM 0 HA LYS A 48 8.774 -4.752 2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.360 -7.032 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.871 -6.246 2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.505 -6.774 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.339 -7.835 2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.182 -9.327 3.732 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.672 -8.794 2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.315 -7.510 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.666 -7.193 5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.773 -8.694 6.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.484 -9.492 6.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.082 -9.799 5.581 1.00 0.00 H new ATOM 669 N VAL A 49 10.482 -3.054 1.880 1.00 0.00 N ATOM 670 CA VAL A 49 11.467 -2.018 1.595 1.00 0.00 C ATOM 671 C VAL A 49 12.115 -1.508 2.877 1.00 0.00 C ATOM 672 O VAL A 49 11.476 -1.400 3.924 1.00 0.00 O ATOM 673 CB VAL A 49 10.833 -0.831 0.845 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.241 -1.290 -0.479 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.774 -0.162 1.708 1.00 0.00 C ATOM 0 H VAL A 49 9.855 -2.838 2.655 1.00 0.00 H new ATOM 0 HA VAL A 49 12.229 -2.472 0.962 1.00 0.00 H new ATOM 0 HB VAL A 49 11.613 -0.099 0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.798 -0.438 -0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.027 -1.720 -1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.473 -2.041 -0.293 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.336 0.674 1.163 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.995 -0.884 1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.231 0.203 2.627 1.00 0.00 H new ATOM 685 N PRO A 50 13.414 -1.185 2.795 1.00 0.00 N ATOM 686 CA PRO A 50 14.177 -0.680 3.940 1.00 0.00 C ATOM 687 C PRO A 50 13.753 0.728 4.344 1.00 0.00 C ATOM 688 O PRO A 50 13.718 1.639 3.516 1.00 0.00 O ATOM 689 CB PRO A 50 15.621 -0.677 3.431 1.00 0.00 C ATOM 690 CG PRO A 50 15.500 -0.561 1.951 1.00 0.00 C ATOM 691 CD PRO A 50 14.238 -1.289 1.579 1.00 0.00 C ATOM 0 HA PRO A 50 14.025 -1.290 4.831 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.186 0.156 3.849 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.143 -1.591 3.715 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.452 0.484 1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.365 -1.000 1.453 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.747 -0.830 0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.436 -2.328 1.315 1.00 0.00 H new ATOM 699 N LYS A 51 13.431 0.901 5.621 1.00 0.00 N ATOM 700 CA LYS A 51 13.010 2.198 6.136 1.00 0.00 C ATOM 701 C LYS A 51 14.214 3.100 6.389 1.00 0.00 C ATOM 702 O LYS A 51 14.138 4.316 6.213 1.00 0.00 O ATOM 703 CB LYS A 51 12.211 2.022 7.430 1.00 0.00 C ATOM 704 CG LYS A 51 12.931 1.196 8.482 1.00 0.00 C ATOM 705 CD LYS A 51 12.338 1.413 9.864 1.00 0.00 C ATOM 706 CE LYS A 51 11.165 0.479 10.120 1.00 0.00 C ATOM 707 NZ LYS A 51 10.862 0.356 11.573 1.00 0.00 N ATOM 0 H LYS A 51 13.454 0.158 6.319 1.00 0.00 H new ATOM 0 HA LYS A 51 12.376 2.670 5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.985 3.005 7.844 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.258 1.547 7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.870 0.140 8.221 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.988 1.461 8.493 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.106 1.250 10.620 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.009 2.448 9.962 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.284 0.849 9.595 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.389 -0.506 9.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.057 -0.289 11.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.694 -0.021 12.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.623 1.292 11.958 1.00 0.00 H new ATOM 896 N THR A 65 13.159 -3.518 7.829 1.00 0.00 N ATOM 897 CA THR A 65 12.344 -3.706 6.636 1.00 0.00 C ATOM 898 C THR A 65 10.869 -3.462 6.934 1.00 0.00 C ATOM 899 O THR A 65 10.356 -3.888 7.969 1.00 0.00 O ATOM 900 CB THR A 65 12.511 -5.124 6.058 1.00 0.00 C ATOM 901 OG1 THR A 65 12.202 -6.101 7.058 1.00 0.00 O ATOM 902 CG2 THR A 65 13.931 -5.339 5.554 1.00 0.00 C ATOM 0 HA THR A 65 12.689 -2.979 5.901 1.00 0.00 H new ATOM 0 HB THR A 65 11.823 -5.233 5.219 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.420 -5.743 7.944 1.00 0.00 H new ATOM 0 HG21 THR A 65 14.025 -6.347 5.150 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.153 -4.613 4.772 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.633 -5.211 6.378 1.00 0.00 H new ATOM 910 N VAL A 66 10.190 -2.776 6.020 1.00 0.00 N ATOM 911 CA VAL A 66 8.773 -2.477 6.185 1.00 0.00 C ATOM 912 C VAL A 66 7.983 -2.852 4.936 1.00 0.00 C ATOM 913 O VAL A 66 8.560 -3.150 3.890 1.00 0.00 O ATOM 914 CB VAL A 66 8.546 -0.985 6.493 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.179 -0.613 7.825 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.098 -0.120 5.370 1.00 0.00 C ATOM 0 H VAL A 66 10.599 -2.417 5.157 1.00 0.00 H new ATOM 0 HA VAL A 66 8.420 -3.072 7.027 1.00 0.00 H new ATOM 0 HB VAL A 66 7.473 -0.805 6.565 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.009 0.445 8.026 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.732 -1.210 8.620 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.251 -0.807 7.785 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.929 0.931 5.604 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.168 -0.301 5.264 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.593 -0.370 4.437 1.00 0.00 H new ATOM 926 N PHE A 67 6.660 -2.836 5.052 1.00 0.00 N ATOM 927 CA PHE A 67 5.790 -3.176 3.932 1.00 0.00 C ATOM 928 C PHE A 67 5.129 -1.926 3.359 1.00 0.00 C ATOM 929 O PHE A 67 4.419 -1.207 4.062 1.00 0.00 O ATOM 930 CB PHE A 67 4.719 -4.175 4.375 1.00 0.00 C ATOM 931 CG PHE A 67 5.217 -5.589 4.460 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.396 -6.344 3.312 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.507 -6.164 5.687 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.853 -7.647 3.387 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.965 -7.465 5.768 1.00 0.00 C ATOM 936 CZ PHE A 67 6.140 -8.207 4.617 1.00 0.00 C ATOM 0 H PHE A 67 6.166 -2.591 5.910 1.00 0.00 H new ATOM 0 HA PHE A 67 6.402 -3.632 3.154 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.334 -3.875 5.350 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.884 -4.134 3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.176 -5.910 2.348 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.373 -5.588 6.591 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.985 -8.226 2.485 1.00 0.00 H new ATOM 0 HE2 PHE A 67 6.186 -7.901 6.731 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.501 -9.223 4.678 1.00 0.00 H new ATOM 946 N VAL A 68 5.368 -1.673 2.076 1.00 0.00 N ATOM 947 CA VAL A 68 4.797 -0.510 1.406 1.00 0.00 C ATOM 948 C VAL A 68 3.937 -0.928 0.219 1.00 0.00 C ATOM 949 O VAL A 68 3.799 -2.116 -0.075 1.00 0.00 O ATOM 950 CB VAL A 68 5.895 0.452 0.918 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.831 0.819 2.059 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.667 -0.164 -0.239 1.00 0.00 C ATOM 0 H VAL A 68 5.953 -2.258 1.480 1.00 0.00 H new ATOM 0 HA VAL A 68 4.175 0.004 2.139 1.00 0.00 H new ATOM 0 HB VAL A 68 5.420 1.366 0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.600 1.500 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.264 1.305 2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.301 -0.084 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.439 0.530 -0.571 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.131 -1.094 0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.984 -0.369 -1.064 1.00 0.00 H new ATOM 962 N CYS A 69 3.360 0.057 -0.462 1.00 0.00 N ATOM 963 CA CYS A 69 2.513 -0.207 -1.619 1.00 0.00 C ATOM 964 C CYS A 69 3.307 -0.077 -2.916 1.00 0.00 C ATOM 965 O CYS A 69 4.247 0.712 -3.003 1.00 0.00 O ATOM 966 CB CYS A 69 1.324 0.756 -1.637 1.00 0.00 C ATOM 967 SG CYS A 69 1.776 2.488 -1.976 1.00 0.00 S ATOM 0 H CYS A 69 3.464 1.045 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 69 2.143 -1.229 -1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.612 0.423 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.815 0.706 -0.674 1.00 0.00 H new ATOM 0 HG CYS A 69 0.804 3.270 -1.611 1.00 0.00 H new ATOM 972 N ALA A 70 2.921 -0.857 -3.920 1.00 0.00 N ATOM 973 CA ALA A 70 3.594 -0.828 -5.212 1.00 0.00 C ATOM 974 C ALA A 70 3.996 0.594 -5.590 1.00 0.00 C ATOM 975 O ALA A 70 5.146 0.851 -5.944 1.00 0.00 O ATOM 976 CB ALA A 70 2.701 -1.429 -6.287 1.00 0.00 C ATOM 0 H ALA A 70 2.145 -1.517 -3.863 1.00 0.00 H new ATOM 0 HA ALA A 70 4.502 -1.426 -5.134 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.217 -1.400 -7.247 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.468 -2.463 -6.031 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.777 -0.855 -6.355 1.00 0.00 H new ATOM 982 N SER A 71 3.040 1.514 -5.513 1.00 0.00 N ATOM 983 CA SER A 71 3.293 2.910 -5.851 1.00 0.00 C ATOM 984 C SER A 71 4.576 3.405 -5.191 1.00 0.00 C ATOM 985 O SER A 71 5.448 3.974 -5.849 1.00 0.00 O ATOM 986 CB SER A 71 2.114 3.784 -5.419 1.00 0.00 C ATOM 987 OG SER A 71 1.055 3.712 -6.358 1.00 0.00 O ATOM 0 H SER A 71 2.083 1.318 -5.220 1.00 0.00 H new ATOM 0 HA SER A 71 3.411 2.980 -6.932 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.759 3.463 -4.440 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.443 4.818 -5.315 1.00 0.00 H new ATOM 0 HG SER A 71 0.313 4.278 -6.058 1.00 0.00 H new ATOM 993 N CYS A 72 4.686 3.183 -3.885 1.00 0.00 N ATOM 994 CA CYS A 72 5.861 3.606 -3.133 1.00 0.00 C ATOM 995 C CYS A 72 7.046 2.688 -3.415 1.00 0.00 C ATOM 996 O CYS A 72 8.094 3.135 -3.880 1.00 0.00 O ATOM 997 CB CYS A 72 5.556 3.617 -1.634 1.00 0.00 C ATOM 998 SG CYS A 72 4.264 4.806 -1.147 1.00 0.00 S ATOM 0 H CYS A 72 3.975 2.712 -3.326 1.00 0.00 H new ATOM 0 HA CYS A 72 6.122 4.615 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.248 2.617 -1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.471 3.848 -1.089 1.00 0.00 H new ATOM 0 HG CYS A 72 3.093 4.271 -1.326 1.00 0.00 H new ATOM 1003 N ASN A 73 6.872 1.402 -3.130 1.00 0.00 N ATOM 1004 CA ASN A 73 7.928 0.420 -3.353 1.00 0.00 C ATOM 1005 C ASN A 73 8.732 0.760 -4.604 1.00 0.00 C ATOM 1006 O ASN A 73 9.956 0.633 -4.620 1.00 0.00 O ATOM 1007 CB ASN A 73 7.330 -0.982 -3.484 1.00 0.00 C ATOM 1008 CG ASN A 73 8.346 -2.002 -3.959 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.252 -2.384 -3.218 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.199 -2.449 -5.201 1.00 0.00 N ATOM 0 H ASN A 73 6.011 1.015 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 73 8.598 0.443 -2.494 1.00 0.00 H new ATOM 0 HB2 ASN A 73 6.929 -1.295 -2.520 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.494 -0.954 -4.183 1.00 0.00 H new ATOM 0 HD21 ASN A 73 8.852 -3.137 -5.576 1.00 0.00 H new ATOM 0 HD22 ASN A 73 7.433 -2.104 -5.780 1.00 0.00 H new ATOM 1017 N GLN A 74 8.035 1.194 -5.649 1.00 0.00 N ATOM 1018 CA GLN A 74 8.685 1.552 -6.904 1.00 0.00 C ATOM 1019 C GLN A 74 9.522 2.816 -6.742 1.00 0.00 C ATOM 1020 O GLN A 74 10.659 2.886 -7.211 1.00 0.00 O ATOM 1021 CB GLN A 74 7.641 1.755 -8.004 1.00 0.00 C ATOM 1022 CG GLN A 74 7.156 0.458 -8.630 1.00 0.00 C ATOM 1023 CD GLN A 74 8.116 -0.083 -9.671 1.00 0.00 C ATOM 1024 OE1 GLN A 74 8.423 0.588 -10.657 1.00 0.00 O ATOM 1025 NE2 GLN A 74 8.598 -1.302 -9.456 1.00 0.00 N ATOM 0 H GLN A 74 7.021 1.306 -5.652 1.00 0.00 H new ATOM 0 HA GLN A 74 9.347 0.734 -7.188 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.787 2.290 -7.588 1.00 0.00 H new ATOM 0 HB3 GLN A 74 8.065 2.388 -8.783 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.016 -0.288 -7.848 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.182 0.623 -9.091 1.00 0.00 H new ATOM 0 HE21 GLN A 74 8.316 -1.823 -8.625 1.00 0.00 H new ATOM 0 HE22 GLN A 74 9.250 -1.717 -10.122 1.00 0.00 H new ATOM 1034 N THR A 75 8.953 3.816 -6.075 1.00 0.00 N ATOM 1035 CA THR A 75 9.646 5.078 -5.852 1.00 0.00 C ATOM 1036 C THR A 75 10.854 4.889 -4.941 1.00 0.00 C ATOM 1037 O THR A 75 11.934 5.418 -5.207 1.00 0.00 O ATOM 1038 CB THR A 75 8.709 6.132 -5.232 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.594 6.366 -6.099 1.00 0.00 O ATOM 1040 CG2 THR A 75 9.450 7.438 -4.987 1.00 0.00 C ATOM 0 H THR A 75 8.013 3.775 -5.680 1.00 0.00 H new ATOM 0 HA THR A 75 9.982 5.430 -6.827 1.00 0.00 H new ATOM 0 HB THR A 75 8.352 5.751 -4.275 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.945 5.638 -6.001 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.768 8.167 -4.549 1.00 0.00 H new ATOM 0 HG22 THR A 75 10.281 7.262 -4.304 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.833 7.822 -5.933 1.00 0.00 H new ATOM 1048 N LEU A 76 10.664 4.133 -3.866 1.00 0.00 N ATOM 1049 CA LEU A 76 11.739 3.873 -2.914 1.00 0.00 C ATOM 1050 C LEU A 76 12.904 3.158 -3.590 1.00 0.00 C ATOM 1051 O LEU A 76 14.041 3.629 -3.553 1.00 0.00 O ATOM 1052 CB LEU A 76 11.220 3.034 -1.745 1.00 0.00 C ATOM 1053 CG LEU A 76 10.080 3.648 -0.932 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.520 2.633 0.052 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.556 4.895 -0.203 1.00 0.00 C ATOM 0 H LEU A 76 9.776 3.689 -3.631 1.00 0.00 H new ATOM 0 HA LEU A 76 12.095 4.831 -2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.885 2.073 -2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.052 2.832 -1.071 1.00 0.00 H new ATOM 0 HG LEU A 76 9.283 3.936 -1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.710 3.088 0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.140 1.769 -0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.308 2.314 0.734 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.731 5.318 0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.371 4.633 0.472 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.908 5.629 -0.928 1.00 0.00 H new