USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 344 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 Single : A 3 ASN : amide:sc=-6.56e-05 K(o=-6.6e-05,f=-1.8) USER MOD Single : A 4 GLN : amide:sc= -1.41 K(o=-1.4,f=-3.4) USER MOD Single : A 5 HIS : no HE2:sc= -10.5! C(o=-10!,f=-12!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -2.17! USER MOD Single : A 41 GLN : amide:sc= -0.343 K(o=-0.34,f=-3.5!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -3.18! C(o=-7.4!,f=-3.2!) USER MOD Single : A 45 SER OG : rot -139:sc= 0.0463 USER MOD Single : A 48 SER OG : rot -76:sc= -0.119! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -1.07 K(o=-1.1,f=-4.8!) USER MOD Single : A 54 ASN : amide:sc= -1.03! C(o=-1!,f=-2.2!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.625 K(o=-0.63,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 11.291 4.320 -2.780 1.00 0.00 N ATOM 24 CA VAL A 2 11.723 5.352 -1.798 1.00 0.00 C ATOM 25 C VAL A 2 10.542 6.266 -1.480 1.00 0.00 C ATOM 26 O VAL A 2 9.409 5.974 -1.810 1.00 0.00 O ATOM 27 CB VAL A 2 12.862 6.183 -2.389 1.00 0.00 C ATOM 28 CG1 VAL A 2 14.144 5.355 -2.390 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.512 6.582 -3.822 1.00 0.00 C ATOM 0 HA VAL A 2 12.069 4.864 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 2 13.008 7.081 -1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.958 5.945 -2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.394 5.070 -1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.997 4.458 -2.992 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.324 7.175 -4.243 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.367 5.685 -4.424 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.595 7.171 -3.822 1.00 0.00 H new ATOM 39 N ASN A 3 10.799 7.370 -0.845 1.00 0.00 N ATOM 40 CA ASN A 3 9.695 8.310 -0.510 1.00 0.00 C ATOM 41 C ASN A 3 9.073 8.830 -1.798 1.00 0.00 C ATOM 42 O ASN A 3 9.531 9.798 -2.375 1.00 0.00 O ATOM 43 CB ASN A 3 10.244 9.480 0.307 1.00 0.00 C ATOM 44 CG ASN A 3 10.467 9.032 1.754 1.00 0.00 C ATOM 45 OD1 ASN A 3 10.589 7.855 2.024 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.524 9.928 2.701 1.00 0.00 N ATOM 0 H ASN A 3 11.727 7.665 -0.542 1.00 0.00 H new ATOM 0 HA ASN A 3 8.938 7.790 0.077 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.181 9.831 -0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.546 10.317 0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.671 9.639 3.668 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.421 10.917 2.474 1.00 0.00 H new ATOM 53 N GLN A 4 8.034 8.195 -2.260 1.00 0.00 N ATOM 54 CA GLN A 4 7.392 8.659 -3.511 1.00 0.00 C ATOM 55 C GLN A 4 5.881 8.798 -3.309 1.00 0.00 C ATOM 56 O GLN A 4 5.340 8.463 -2.264 1.00 0.00 O ATOM 57 CB GLN A 4 7.669 7.653 -4.630 1.00 0.00 C ATOM 58 CG GLN A 4 7.182 6.267 -4.205 1.00 0.00 C ATOM 59 CD GLN A 4 8.259 5.229 -4.526 1.00 0.00 C ATOM 60 OE1 GLN A 4 9.436 5.482 -4.349 1.00 0.00 O ATOM 61 NE2 GLN A 4 7.905 4.061 -4.989 1.00 0.00 N ATOM 0 H GLN A 4 7.605 7.378 -1.825 1.00 0.00 H new ATOM 0 HA GLN A 4 7.803 9.631 -3.782 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.163 7.963 -5.545 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.736 7.623 -4.850 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.960 6.259 -3.138 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.256 6.020 -4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.918 3.849 -5.137 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.615 3.360 -5.202 1.00 0.00 H new ATOM 70 N HIS A 5 5.208 9.296 -4.312 1.00 0.00 N ATOM 71 CA HIS A 5 3.733 9.483 -4.225 1.00 0.00 C ATOM 72 C HIS A 5 3.050 8.239 -4.793 1.00 0.00 C ATOM 73 O HIS A 5 3.076 7.995 -5.983 1.00 0.00 O ATOM 74 CB HIS A 5 3.335 10.703 -5.059 1.00 0.00 C ATOM 75 CG HIS A 5 3.667 11.964 -4.306 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.693 12.729 -3.701 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.868 12.582 -4.085 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.320 13.776 -3.140 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.652 13.726 -3.350 1.00 0.00 N ATOM 0 H HIS A 5 5.624 9.584 -5.198 1.00 0.00 H new ATOM 0 HA HIS A 5 3.432 9.634 -3.188 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.860 10.690 -6.014 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.268 10.671 -5.281 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.691 12.537 -3.683 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.829 12.230 -4.431 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.821 14.560 -2.590 1.00 0.00 H new ATOM 87 N LEU A 6 2.452 7.441 -3.956 1.00 0.00 N ATOM 88 CA LEU A 6 1.783 6.207 -4.451 1.00 0.00 C ATOM 89 C LEU A 6 0.264 6.308 -4.300 1.00 0.00 C ATOM 90 O LEU A 6 -0.257 6.555 -3.232 1.00 0.00 O ATOM 91 CB LEU A 6 2.302 5.013 -3.653 1.00 0.00 C ATOM 92 CG LEU A 6 2.928 4.002 -4.603 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.954 4.703 -5.492 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.621 2.914 -3.789 1.00 0.00 C ATOM 0 H LEU A 6 2.397 7.590 -2.948 1.00 0.00 H new ATOM 0 HA LEU A 6 2.009 6.081 -5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.038 5.344 -2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.486 4.550 -3.098 1.00 0.00 H new ATOM 0 HG LEU A 6 2.153 3.558 -5.228 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.402 3.978 -6.172 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.461 5.486 -6.069 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.732 5.146 -4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.072 2.186 -4.464 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.397 3.362 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.890 2.415 -3.152 1.00 0.00 H new ATOM 106 N CYS A 7 -0.453 6.091 -5.368 1.00 0.00 N ATOM 107 CA CYS A 7 -1.938 6.144 -5.292 1.00 0.00 C ATOM 108 C CYS A 7 -2.471 4.725 -5.421 1.00 0.00 C ATOM 109 O CYS A 7 -1.738 3.822 -5.759 1.00 0.00 O ATOM 110 CB CYS A 7 -2.497 6.994 -6.439 1.00 0.00 C ATOM 111 SG CYS A 7 -1.890 8.693 -6.302 1.00 0.00 S ATOM 0 H CYS A 7 -0.073 5.879 -6.291 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.242 6.588 -4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.198 6.568 -7.397 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.587 6.985 -6.412 1.00 0.00 H new ATOM 116 N GLY A 8 -3.737 4.526 -5.149 1.00 0.00 N ATOM 117 CA GLY A 8 -4.338 3.161 -5.245 1.00 0.00 C ATOM 118 C GLY A 8 -3.630 2.333 -6.316 1.00 0.00 C ATOM 119 O GLY A 8 -3.293 1.189 -6.100 1.00 0.00 O ATOM 0 H GLY A 8 -4.386 5.259 -4.862 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.264 2.657 -4.281 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.399 3.241 -5.483 1.00 0.00 H new ATOM 123 N SER A 9 -3.394 2.901 -7.467 1.00 0.00 N ATOM 124 CA SER A 9 -2.706 2.137 -8.546 1.00 0.00 C ATOM 125 C SER A 9 -1.315 1.706 -8.076 1.00 0.00 C ATOM 126 O SER A 9 -1.062 0.539 -7.849 1.00 0.00 O ATOM 127 CB SER A 9 -2.575 3.016 -9.790 1.00 0.00 C ATOM 128 OG SER A 9 -3.826 3.063 -10.465 1.00 0.00 O ATOM 0 H SER A 9 -3.647 3.860 -7.707 1.00 0.00 H new ATOM 0 HA SER A 9 -3.293 1.250 -8.785 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.263 4.021 -9.508 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.806 2.617 -10.452 1.00 0.00 H new ATOM 0 HG SER A 9 -3.746 3.627 -11.262 1.00 0.00 H new ATOM 134 N ASP A 10 -0.405 2.630 -7.923 1.00 0.00 N ATOM 135 CA ASP A 10 0.953 2.246 -7.467 1.00 0.00 C ATOM 136 C ASP A 10 0.847 1.731 -6.037 1.00 0.00 C ATOM 137 O ASP A 10 1.748 1.098 -5.524 1.00 0.00 O ATOM 138 CB ASP A 10 1.885 3.457 -7.529 1.00 0.00 C ATOM 139 CG ASP A 10 2.338 3.676 -8.973 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.481 3.851 -9.822 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.536 3.665 -9.205 1.00 0.00 O ATOM 0 H ASP A 10 -0.545 3.626 -8.094 1.00 0.00 H new ATOM 0 HA ASP A 10 1.363 1.468 -8.111 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.371 4.344 -7.159 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.750 3.297 -6.885 1.00 0.00 H new ATOM 146 N LEU A 11 -0.268 1.971 -5.398 1.00 0.00 N ATOM 147 CA LEU A 11 -0.449 1.464 -4.019 1.00 0.00 C ATOM 148 C LEU A 11 -0.518 -0.047 -4.066 1.00 0.00 C ATOM 149 O LEU A 11 0.159 -0.730 -3.329 1.00 0.00 O ATOM 150 CB LEU A 11 -1.751 1.989 -3.417 1.00 0.00 C ATOM 151 CG LEU A 11 -1.454 2.705 -2.103 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.537 4.208 -2.305 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.488 2.290 -1.063 1.00 0.00 C ATOM 0 H LEU A 11 -1.056 2.496 -5.776 1.00 0.00 H new ATOM 0 HA LEU A 11 0.387 1.801 -3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.236 2.672 -4.114 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.443 1.164 -3.245 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.452 2.437 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.324 4.714 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.808 4.515 -3.055 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.539 4.475 -2.642 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.281 2.798 -0.121 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.484 2.563 -1.411 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.439 1.212 -0.911 1.00 0.00 H new ATOM 165 N VAL A 12 -1.338 -0.580 -4.931 1.00 0.00 N ATOM 166 CA VAL A 12 -1.448 -2.056 -5.010 1.00 0.00 C ATOM 167 C VAL A 12 -0.120 -2.612 -5.474 1.00 0.00 C ATOM 168 O VAL A 12 0.249 -3.703 -5.130 1.00 0.00 O ATOM 169 CB VAL A 12 -2.546 -2.462 -5.990 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.907 -2.306 -5.321 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.476 -1.586 -7.242 1.00 0.00 C ATOM 0 H VAL A 12 -1.929 -0.059 -5.579 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.704 -2.453 -4.028 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.405 -3.503 -6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.691 -2.596 -6.020 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.954 -2.944 -4.438 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.050 -1.267 -5.025 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.262 -1.881 -7.937 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.612 -0.541 -6.963 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.504 -1.711 -7.719 1.00 0.00 H new ATOM 181 N GLU A 13 0.610 -1.854 -6.235 1.00 0.00 N ATOM 182 CA GLU A 13 1.941 -2.328 -6.701 1.00 0.00 C ATOM 183 C GLU A 13 2.869 -2.368 -5.493 1.00 0.00 C ATOM 184 O GLU A 13 3.376 -3.405 -5.113 1.00 0.00 O ATOM 185 CB GLU A 13 2.484 -1.336 -7.725 1.00 0.00 C ATOM 186 CG GLU A 13 2.173 -1.842 -9.128 1.00 0.00 C ATOM 187 CD GLU A 13 3.221 -1.310 -10.110 1.00 0.00 C ATOM 188 OE1 GLU A 13 4.112 -0.604 -9.668 1.00 0.00 O ATOM 189 OE2 GLU A 13 3.114 -1.620 -11.285 1.00 0.00 O ATOM 0 H GLU A 13 0.344 -0.923 -6.557 1.00 0.00 H new ATOM 0 HA GLU A 13 1.867 -3.316 -7.156 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.035 -0.355 -7.572 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.560 -1.217 -7.599 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.169 -2.932 -9.140 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.178 -1.516 -9.431 1.00 0.00 H new ATOM 196 N ALA A 14 3.064 -1.242 -4.870 1.00 0.00 N ATOM 197 CA ALA A 14 3.926 -1.198 -3.655 1.00 0.00 C ATOM 198 C ALA A 14 3.411 -2.252 -2.689 1.00 0.00 C ATOM 199 O ALA A 14 4.152 -3.066 -2.178 1.00 0.00 O ATOM 200 CB ALA A 14 3.827 0.183 -3.006 1.00 0.00 C ATOM 0 H ALA A 14 2.663 -0.347 -5.149 1.00 0.00 H new ATOM 0 HA ALA A 14 4.967 -1.389 -3.915 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.458 0.214 -2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.160 0.942 -3.714 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.793 0.379 -2.723 1.00 0.00 H new ATOM 206 N LEU A 15 2.131 -2.253 -2.467 1.00 0.00 N ATOM 207 CA LEU A 15 1.527 -3.261 -1.566 1.00 0.00 C ATOM 208 C LEU A 15 1.749 -4.638 -2.174 1.00 0.00 C ATOM 209 O LEU A 15 2.082 -5.592 -1.504 1.00 0.00 O ATOM 210 CB LEU A 15 0.037 -2.986 -1.461 1.00 0.00 C ATOM 211 CG LEU A 15 -0.231 -2.174 -0.200 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.510 -1.374 -0.368 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.391 -3.122 0.986 1.00 0.00 C ATOM 0 H LEU A 15 1.472 -1.591 -2.876 1.00 0.00 H new ATOM 0 HA LEU A 15 1.978 -3.215 -0.575 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.308 -2.441 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.517 -3.924 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 15 0.604 -1.496 -0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.698 -0.795 0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.408 -0.698 -1.217 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.344 -2.054 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.583 -2.544 1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.227 -3.797 0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.523 -3.703 1.113 1.00 0.00 H new ATOM 225 N TYR A 16 1.590 -4.722 -3.458 1.00 0.00 N ATOM 226 CA TYR A 16 1.802 -6.003 -4.181 1.00 0.00 C ATOM 227 C TYR A 16 3.257 -6.412 -3.986 1.00 0.00 C ATOM 228 O TYR A 16 3.628 -7.562 -4.110 1.00 0.00 O ATOM 229 CB TYR A 16 1.503 -5.760 -5.661 1.00 0.00 C ATOM 230 CG TYR A 16 2.149 -6.806 -6.519 1.00 0.00 C ATOM 231 CD1 TYR A 16 3.519 -6.738 -6.773 1.00 0.00 C ATOM 232 CD2 TYR A 16 1.376 -7.828 -7.073 1.00 0.00 C ATOM 233 CE1 TYR A 16 4.126 -7.697 -7.587 1.00 0.00 C ATOM 234 CE2 TYR A 16 1.978 -8.793 -7.887 1.00 0.00 C ATOM 235 CZ TYR A 16 3.356 -8.728 -8.146 1.00 0.00 C ATOM 236 OH TYR A 16 3.953 -9.678 -8.949 1.00 0.00 O ATOM 0 H TYR A 16 1.316 -3.940 -4.053 1.00 0.00 H new ATOM 0 HA TYR A 16 1.153 -6.795 -3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.425 -5.766 -5.824 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.864 -4.773 -5.951 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.110 -5.944 -6.340 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.316 -7.873 -6.873 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.186 -7.645 -7.786 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.384 -9.587 -8.315 1.00 0.00 H new ATOM 0 HH TYR A 16 3.278 -10.320 -9.253 1.00 0.00 H new ATOM 246 N LEU A 17 4.072 -5.454 -3.665 1.00 0.00 N ATOM 247 CA LEU A 17 5.509 -5.710 -3.428 1.00 0.00 C ATOM 248 C LEU A 17 5.692 -6.123 -1.974 1.00 0.00 C ATOM 249 O LEU A 17 6.137 -7.209 -1.660 1.00 0.00 O ATOM 250 CB LEU A 17 6.253 -4.397 -3.671 1.00 0.00 C ATOM 251 CG LEU A 17 7.323 -4.547 -4.753 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.830 -5.455 -5.882 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.627 -3.164 -5.327 1.00 0.00 C ATOM 0 H LEU A 17 3.792 -4.479 -3.555 1.00 0.00 H new ATOM 0 HA LEU A 17 5.885 -6.495 -4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.542 -3.625 -3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.718 -4.065 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 17 8.216 -4.992 -4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.607 -5.547 -6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.596 -6.441 -5.480 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.935 -5.024 -6.331 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.389 -3.251 -6.101 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.719 -2.741 -5.757 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.990 -2.512 -4.532 1.00 0.00 H new ATOM 265 N VAL A 18 5.344 -5.239 -1.094 1.00 0.00 N ATOM 266 CA VAL A 18 5.476 -5.522 0.367 1.00 0.00 C ATOM 267 C VAL A 18 4.749 -6.810 0.717 1.00 0.00 C ATOM 268 O VAL A 18 5.152 -7.545 1.597 1.00 0.00 O ATOM 269 CB VAL A 18 4.878 -4.386 1.211 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.003 -3.603 1.857 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.052 -3.439 0.351 1.00 0.00 C ATOM 0 H VAL A 18 4.968 -4.318 -1.320 1.00 0.00 H new ATOM 0 HA VAL A 18 6.540 -5.613 0.588 1.00 0.00 H new ATOM 0 HB VAL A 18 4.229 -4.826 1.968 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.586 -2.795 2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.587 -4.265 2.496 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.646 -3.185 1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.641 -2.645 0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.686 -3.002 -0.421 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.237 -3.990 -0.118 1.00 0.00 H new ATOM 281 N CYS A 19 3.674 -7.086 0.048 1.00 0.00 N ATOM 282 CA CYS A 19 2.920 -8.326 0.363 1.00 0.00 C ATOM 283 C CYS A 19 3.509 -9.490 -0.426 1.00 0.00 C ATOM 284 O CYS A 19 4.055 -10.424 0.127 1.00 0.00 O ATOM 285 CB CYS A 19 1.445 -8.149 -0.002 1.00 0.00 C ATOM 286 SG CYS A 19 0.471 -8.034 1.515 1.00 0.00 S ATOM 0 H CYS A 19 3.284 -6.512 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 19 2.997 -8.532 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.312 -7.250 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.103 -8.990 -0.606 1.00 0.00 H new ATOM 291 N GLY A 20 3.402 -9.432 -1.717 1.00 0.00 N ATOM 292 CA GLY A 20 3.953 -10.524 -2.565 1.00 0.00 C ATOM 293 C GLY A 20 3.153 -11.808 -2.339 1.00 0.00 C ATOM 294 O GLY A 20 2.394 -12.235 -3.186 1.00 0.00 O ATOM 0 H GLY A 20 2.954 -8.672 -2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.910 -10.238 -3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.003 -10.691 -2.323 1.00 0.00 H new ATOM 298 N GLU A 21 3.317 -12.430 -1.203 1.00 0.00 N ATOM 299 CA GLU A 21 2.566 -13.688 -0.928 1.00 0.00 C ATOM 300 C GLU A 21 1.891 -13.600 0.443 1.00 0.00 C ATOM 301 O GLU A 21 1.203 -14.509 0.864 1.00 0.00 O ATOM 302 CB GLU A 21 3.535 -14.871 -0.944 1.00 0.00 C ATOM 303 CG GLU A 21 3.415 -15.615 -2.275 1.00 0.00 C ATOM 304 CD GLU A 21 2.581 -16.882 -2.078 1.00 0.00 C ATOM 305 OE1 GLU A 21 1.640 -16.835 -1.303 1.00 0.00 O ATOM 306 OE2 GLU A 21 2.897 -17.879 -2.707 1.00 0.00 O ATOM 0 H GLU A 21 3.938 -12.122 -0.455 1.00 0.00 H new ATOM 0 HA GLU A 21 1.804 -13.828 -1.695 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.557 -14.519 -0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.314 -15.546 -0.117 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.949 -14.973 -3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.405 -15.873 -2.650 1.00 0.00 H new ATOM 313 N ARG A 22 2.080 -12.516 1.145 1.00 0.00 N ATOM 314 CA ARG A 22 1.445 -12.382 2.488 1.00 0.00 C ATOM 315 C ARG A 22 -0.057 -12.152 2.320 1.00 0.00 C ATOM 316 O ARG A 22 -0.815 -12.227 3.267 1.00 0.00 O ATOM 317 CB ARG A 22 2.060 -11.191 3.227 1.00 0.00 C ATOM 318 CG ARG A 22 3.500 -11.525 3.624 1.00 0.00 C ATOM 319 CD ARG A 22 4.418 -10.360 3.251 1.00 0.00 C ATOM 320 NE ARG A 22 5.527 -10.265 4.241 1.00 0.00 N ATOM 321 CZ ARG A 22 6.766 -10.322 3.839 1.00 0.00 C ATOM 322 NH1 ARG A 22 7.366 -11.478 3.735 1.00 0.00 N ATOM 323 NH2 ARG A 22 7.406 -9.225 3.541 1.00 0.00 N ATOM 0 H ARG A 22 2.644 -11.720 0.849 1.00 0.00 H new ATOM 0 HA ARG A 22 1.613 -13.294 3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.043 -10.306 2.591 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.472 -10.957 4.114 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.557 -11.718 4.695 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.826 -12.434 3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.822 -10.508 2.249 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.852 -9.429 3.232 1.00 0.00 H new ATOM 0 HE ARG A 22 5.317 -10.155 5.233 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.865 -12.335 3.968 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.335 -11.523 3.421 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.937 -8.323 3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.375 -9.269 3.227 1.00 0.00 H new ATOM 337 N GLY A 23 -0.494 -11.871 1.124 1.00 0.00 N ATOM 338 CA GLY A 23 -1.946 -11.635 0.900 1.00 0.00 C ATOM 339 C GLY A 23 -2.320 -10.245 1.418 1.00 0.00 C ATOM 340 O GLY A 23 -2.551 -10.050 2.595 1.00 0.00 O ATOM 0 H GLY A 23 0.092 -11.795 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.179 -11.714 -0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.533 -12.397 1.413 1.00 0.00 H new ATOM 344 N PHE A 24 -2.380 -9.276 0.548 1.00 0.00 N ATOM 345 CA PHE A 24 -2.740 -7.901 0.993 1.00 0.00 C ATOM 346 C PHE A 24 -4.244 -7.692 0.817 1.00 0.00 C ATOM 347 O PHE A 24 -4.967 -8.576 0.404 1.00 0.00 O ATOM 348 CB PHE A 24 -1.973 -6.867 0.152 1.00 0.00 C ATOM 349 CG PHE A 24 -2.863 -6.316 -0.941 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.232 -7.123 -2.026 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.335 -5.003 -0.850 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.074 -6.610 -3.020 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.174 -4.489 -1.845 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.544 -5.292 -2.931 1.00 0.00 C ATOM 0 H PHE A 24 -2.196 -9.376 -0.450 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.474 -7.776 2.043 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.624 -6.055 0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.089 -7.329 -0.288 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.868 -8.137 -2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.052 -4.385 -0.011 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.362 -7.230 -3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.536 -3.474 -1.775 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.191 -4.896 -3.700 1.00 0.00 H new ATOM 364 N PHE A 25 -4.706 -6.511 1.104 1.00 0.00 N ATOM 365 CA PHE A 25 -6.147 -6.216 0.929 1.00 0.00 C ATOM 366 C PHE A 25 -6.348 -4.710 0.910 1.00 0.00 C ATOM 367 O PHE A 25 -5.445 -3.946 1.186 1.00 0.00 O ATOM 368 CB PHE A 25 -6.940 -6.807 2.088 1.00 0.00 C ATOM 369 CG PHE A 25 -6.492 -6.146 3.366 1.00 0.00 C ATOM 370 CD1 PHE A 25 -6.887 -4.831 3.651 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.674 -6.843 4.258 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.461 -4.216 4.836 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.246 -6.229 5.442 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.640 -4.916 5.733 1.00 0.00 C ATOM 0 H PHE A 25 -4.144 -5.735 1.454 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.493 -6.653 -0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.008 -6.649 1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.782 -7.884 2.144 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.518 -4.293 2.959 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.371 -7.855 4.035 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.765 -3.204 5.059 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.612 -6.768 6.131 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.312 -4.443 6.647 1.00 0.00 H new ATOM 384 N TYR A 26 -7.534 -4.281 0.622 1.00 0.00 N ATOM 385 CA TYR A 26 -7.814 -2.830 0.623 1.00 0.00 C ATOM 386 C TYR A 26 -8.764 -2.556 1.790 1.00 0.00 C ATOM 387 O TYR A 26 -9.823 -3.144 1.888 1.00 0.00 O ATOM 388 CB TYR A 26 -8.472 -2.437 -0.697 1.00 0.00 C ATOM 389 CG TYR A 26 -7.747 -1.257 -1.310 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.350 -1.148 -1.208 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.476 -0.272 -1.987 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.691 -0.052 -1.785 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.815 0.822 -2.563 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.423 0.931 -2.461 1.00 0.00 C ATOM 395 OH TYR A 26 -5.775 2.008 -3.026 1.00 0.00 O ATOM 0 H TYR A 26 -8.327 -4.877 0.384 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.897 -2.251 0.732 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.455 -3.282 -1.386 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.519 -2.183 -0.529 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.785 -1.906 -0.687 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.550 -0.355 -2.066 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.617 0.033 -1.707 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.379 1.580 -3.085 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.431 2.595 -3.457 1.00 0.00 H new ATOM 518 N ARG A 36 -8.202 6.312 2.882 1.00 0.00 N ATOM 519 CA ARG A 36 -7.333 7.464 2.557 1.00 0.00 C ATOM 520 C ARG A 36 -6.049 7.442 3.383 1.00 0.00 C ATOM 521 O ARG A 36 -5.058 8.014 2.980 1.00 0.00 O ATOM 522 CB ARG A 36 -8.097 8.759 2.806 1.00 0.00 C ATOM 523 CG ARG A 36 -9.064 8.579 3.980 1.00 0.00 C ATOM 524 CD ARG A 36 -8.905 9.749 4.953 1.00 0.00 C ATOM 525 NE ARG A 36 -9.879 9.605 6.070 1.00 0.00 N ATOM 526 CZ ARG A 36 -10.224 10.648 6.774 1.00 0.00 C ATOM 527 NH1 ARG A 36 -9.514 11.742 6.712 1.00 0.00 N ATOM 528 NH2 ARG A 36 -11.280 10.599 7.540 1.00 0.00 N ATOM 0 HA ARG A 36 -7.051 7.400 1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.398 9.568 3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.649 9.044 1.910 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.090 8.531 3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.863 7.637 4.490 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.888 9.774 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.069 10.693 4.433 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.277 8.691 6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.689 11.782 6.113 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.784 12.557 7.262 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.836 9.745 7.588 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.549 11.415 8.090 1.00 0.00 H new ATOM 542 N GLY A 37 -6.021 6.772 4.503 1.00 0.00 N ATOM 543 CA GLY A 37 -4.749 6.720 5.280 1.00 0.00 C ATOM 544 C GLY A 37 -3.646 6.417 4.274 1.00 0.00 C ATOM 545 O GLY A 37 -2.606 7.045 4.243 1.00 0.00 O ATOM 0 H GLY A 37 -6.809 6.266 4.909 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.564 7.667 5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.795 5.950 6.050 1.00 0.00 H new ATOM 549 N ILE A 38 -3.916 5.480 3.411 1.00 0.00 N ATOM 550 CA ILE A 38 -2.952 5.135 2.341 1.00 0.00 C ATOM 551 C ILE A 38 -3.309 5.938 1.094 1.00 0.00 C ATOM 552 O ILE A 38 -2.527 6.703 0.564 1.00 0.00 O ATOM 553 CB ILE A 38 -3.062 3.655 1.984 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.536 2.825 3.182 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.701 3.163 1.536 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.773 2.031 2.769 1.00 0.00 C ATOM 0 H ILE A 38 -4.777 4.933 3.405 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.943 5.357 2.688 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.795 3.540 1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.746 2.150 3.510 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.769 3.476 4.024 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.763 2.106 1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.377 3.732 0.664 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.982 3.297 2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.121 1.435 3.613 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.560 2.719 2.461 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.521 1.371 1.938 1.00 0.00 H new ATOM 568 N VAL A 39 -4.500 5.719 0.623 1.00 0.00 N ATOM 569 CA VAL A 39 -4.999 6.394 -0.608 1.00 0.00 C ATOM 570 C VAL A 39 -4.806 7.907 -0.541 1.00 0.00 C ATOM 571 O VAL A 39 -4.542 8.546 -1.539 1.00 0.00 O ATOM 572 CB VAL A 39 -6.485 6.058 -0.772 1.00 0.00 C ATOM 573 CG1 VAL A 39 -7.132 7.033 -1.757 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.608 4.637 -1.317 1.00 0.00 C ATOM 0 H VAL A 39 -5.171 5.081 1.052 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.428 6.036 -1.465 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.988 6.138 0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.188 6.789 -1.870 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.033 8.051 -1.380 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.637 6.955 -2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.661 4.384 -1.439 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.105 4.573 -2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.145 3.939 -0.620 1.00 0.00 H new ATOM 584 N GLU A 40 -4.936 8.492 0.606 1.00 0.00 N ATOM 585 CA GLU A 40 -4.757 9.968 0.686 1.00 0.00 C ATOM 586 C GLU A 40 -3.311 10.288 1.014 1.00 0.00 C ATOM 587 O GLU A 40 -2.837 11.385 0.798 1.00 0.00 O ATOM 588 CB GLU A 40 -5.661 10.575 1.755 1.00 0.00 C ATOM 589 CG GLU A 40 -7.019 10.908 1.135 1.00 0.00 C ATOM 590 CD GLU A 40 -7.890 11.639 2.159 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.361 12.023 3.190 1.00 0.00 O ATOM 592 OE2 GLU A 40 -9.070 11.802 1.897 1.00 0.00 O ATOM 0 H GLU A 40 -5.156 8.025 1.486 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.026 10.396 -0.280 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.787 9.876 2.582 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.205 11.476 2.166 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.883 11.530 0.250 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.514 9.994 0.809 1.00 0.00 H new ATOM 599 N GLN A 41 -2.608 9.343 1.557 1.00 0.00 N ATOM 600 CA GLN A 41 -1.197 9.595 1.920 1.00 0.00 C ATOM 601 C GLN A 41 -0.298 9.333 0.717 1.00 0.00 C ATOM 602 O GLN A 41 0.009 10.227 -0.038 1.00 0.00 O ATOM 603 CB GLN A 41 -0.813 8.674 3.081 1.00 0.00 C ATOM 604 CG GLN A 41 0.683 8.809 3.376 1.00 0.00 C ATOM 605 CD GLN A 41 0.884 9.734 4.577 1.00 0.00 C ATOM 606 OE1 GLN A 41 -0.069 10.169 5.192 1.00 0.00 O ATOM 607 NE2 GLN A 41 2.096 10.056 4.940 1.00 0.00 N ATOM 0 H GLN A 41 -2.951 8.405 1.765 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.072 10.634 2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.393 8.930 3.968 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.052 7.640 2.832 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.114 7.829 3.582 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.202 9.209 2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 41 2.897 9.691 4.424 1.00 0.00 H new ATOM 0 HE22 GLN A 41 2.242 10.672 5.739 1.00 0.00 H new ATOM 616 N CYS A 42 0.121 8.119 0.539 1.00 0.00 N ATOM 617 CA CYS A 42 1.001 7.789 -0.616 1.00 0.00 C ATOM 618 C CYS A 42 0.538 8.559 -1.853 1.00 0.00 C ATOM 619 O CYS A 42 1.335 9.062 -2.616 1.00 0.00 O ATOM 620 CB CYS A 42 0.915 6.288 -0.897 1.00 0.00 C ATOM 621 SG CYS A 42 1.961 5.368 0.263 1.00 0.00 S ATOM 0 H CYS A 42 -0.108 7.332 1.146 1.00 0.00 H new ATOM 0 HA CYS A 42 2.029 8.066 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.119 5.954 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.230 6.084 -1.921 1.00 0.00 H new ATOM 626 N CYS A 43 -0.747 8.653 -2.067 1.00 0.00 N ATOM 627 CA CYS A 43 -1.238 9.379 -3.270 1.00 0.00 C ATOM 628 C CYS A 43 -0.967 10.883 -3.151 1.00 0.00 C ATOM 629 O CYS A 43 -0.389 11.486 -4.031 1.00 0.00 O ATOM 630 CB CYS A 43 -2.739 9.140 -3.435 1.00 0.00 C ATOM 631 SG CYS A 43 -3.242 9.603 -5.110 1.00 0.00 S ATOM 0 H CYS A 43 -1.472 8.261 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.705 9.001 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.974 8.092 -3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.294 9.725 -2.702 1.00 0.00 H new ATOM 636 N HIS A 44 -1.394 11.498 -2.083 1.00 0.00 N ATOM 637 CA HIS A 44 -1.168 12.966 -1.935 1.00 0.00 C ATOM 638 C HIS A 44 0.217 13.225 -1.342 1.00 0.00 C ATOM 639 O HIS A 44 0.967 14.042 -1.832 1.00 0.00 O ATOM 640 CB HIS A 44 -2.245 13.551 -1.025 1.00 0.00 C ATOM 641 CG HIS A 44 -3.591 13.142 -1.551 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.166 11.910 -1.683 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.491 14.072 -2.026 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.418 12.062 -2.242 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.571 13.388 -2.430 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.887 11.052 -1.309 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.222 13.443 -2.914 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.113 13.193 -0.004 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.165 14.638 -0.994 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.353 15.142 -2.065 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.127 11.282 -2.479 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.405 13.818 -2.830 1.00 0.00 H new ATOM 653 N SER A 45 0.564 12.532 -0.297 1.00 0.00 N ATOM 654 CA SER A 45 1.905 12.731 0.319 1.00 0.00 C ATOM 655 C SER A 45 2.836 11.598 -0.138 1.00 0.00 C ATOM 656 O SER A 45 3.007 11.372 -1.319 1.00 0.00 O ATOM 657 CB SER A 45 1.764 12.728 1.843 1.00 0.00 C ATOM 658 OG SER A 45 3.056 12.791 2.433 1.00 0.00 O ATOM 0 H SER A 45 -0.024 11.834 0.159 1.00 0.00 H new ATOM 0 HA SER A 45 2.328 13.686 0.008 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.162 13.577 2.166 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.245 11.827 2.170 1.00 0.00 H new ATOM 0 HG SER A 45 3.093 12.189 3.206 1.00 0.00 H new ATOM 664 N ILE A 46 3.438 10.879 0.775 1.00 0.00 N ATOM 665 CA ILE A 46 4.342 9.768 0.364 1.00 0.00 C ATOM 666 C ILE A 46 4.471 8.776 1.516 1.00 0.00 C ATOM 667 O ILE A 46 4.159 9.077 2.652 1.00 0.00 O ATOM 668 CB ILE A 46 5.738 10.336 0.020 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.760 10.923 -1.401 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.802 9.235 0.122 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.811 12.447 -1.312 1.00 0.00 C ATOM 0 H ILE A 46 3.342 11.014 1.782 1.00 0.00 H new ATOM 0 HA ILE A 46 3.929 9.267 -0.512 1.00 0.00 H new ATOM 0 HB ILE A 46 5.958 11.128 0.736 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.625 10.549 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.874 10.608 -1.952 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.780 9.650 -0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.820 8.839 1.137 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.563 8.433 -0.576 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.827 12.870 -2.317 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.932 12.810 -0.779 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.711 12.750 -0.777 1.00 0.00 H new ATOM 683 N CYS A 47 4.936 7.592 1.229 1.00 0.00 N ATOM 684 CA CYS A 47 5.097 6.576 2.312 1.00 0.00 C ATOM 685 C CYS A 47 6.107 5.515 1.873 1.00 0.00 C ATOM 686 O CYS A 47 6.500 5.453 0.724 1.00 0.00 O ATOM 687 CB CYS A 47 3.756 5.886 2.633 1.00 0.00 C ATOM 688 SG CYS A 47 2.384 6.673 1.746 1.00 0.00 S ATOM 0 H CYS A 47 5.211 7.283 0.297 1.00 0.00 H new ATOM 0 HA CYS A 47 5.450 7.089 3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.812 4.832 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.570 5.928 3.706 1.00 0.00 H new ATOM 693 N SER A 48 6.531 4.677 2.782 1.00 0.00 N ATOM 694 CA SER A 48 7.516 3.619 2.423 1.00 0.00 C ATOM 695 C SER A 48 6.908 2.251 2.680 1.00 0.00 C ATOM 696 O SER A 48 5.930 2.102 3.379 1.00 0.00 O ATOM 697 CB SER A 48 8.783 3.778 3.269 1.00 0.00 C ATOM 698 OG SER A 48 9.020 2.585 4.008 1.00 0.00 O ATOM 0 H SER A 48 6.236 4.681 3.758 1.00 0.00 H new ATOM 0 HA SER A 48 7.773 3.714 1.368 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.636 3.994 2.626 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.674 4.623 3.949 1.00 0.00 H new ATOM 0 HG SER A 48 8.397 2.538 4.763 1.00 0.00 H new ATOM 704 N LEU A 49 7.504 1.255 2.118 1.00 0.00 N ATOM 705 CA LEU A 49 7.010 -0.131 2.303 1.00 0.00 C ATOM 706 C LEU A 49 6.632 -0.346 3.748 1.00 0.00 C ATOM 707 O LEU A 49 5.721 -1.074 4.060 1.00 0.00 O ATOM 708 CB LEU A 49 8.119 -1.099 1.954 1.00 0.00 C ATOM 709 CG LEU A 49 8.739 -0.673 0.642 1.00 0.00 C ATOM 710 CD1 LEU A 49 9.858 -1.622 0.284 1.00 0.00 C ATOM 711 CD2 LEU A 49 7.673 -0.687 -0.452 1.00 0.00 C ATOM 0 H LEU A 49 8.330 1.339 1.525 1.00 0.00 H new ATOM 0 HA LEU A 49 6.143 -0.293 1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.872 -1.111 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.725 -2.112 1.875 1.00 0.00 H new ATOM 0 HG LEU A 49 9.142 0.336 0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.306 -1.316 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 49 10.616 -1.603 1.067 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.461 -2.633 0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.119 -0.380 -1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.267 -1.694 -0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.871 0.003 -0.188 1.00 0.00 H new ATOM 723 N TYR A 50 7.330 0.274 4.634 1.00 0.00 N ATOM 724 CA TYR A 50 6.998 0.092 6.065 1.00 0.00 C ATOM 725 C TYR A 50 5.536 0.492 6.253 1.00 0.00 C ATOM 726 O TYR A 50 4.790 -0.128 6.984 1.00 0.00 O ATOM 727 CB TYR A 50 7.951 0.934 6.927 1.00 0.00 C ATOM 728 CG TYR A 50 7.363 2.290 7.221 1.00 0.00 C ATOM 729 CD1 TYR A 50 6.317 2.401 8.137 1.00 0.00 C ATOM 730 CD2 TYR A 50 7.871 3.432 6.588 1.00 0.00 C ATOM 731 CE1 TYR A 50 5.768 3.655 8.428 1.00 0.00 C ATOM 732 CE2 TYR A 50 7.326 4.690 6.878 1.00 0.00 C ATOM 733 CZ TYR A 50 6.274 4.803 7.799 1.00 0.00 C ATOM 734 OH TYR A 50 5.735 6.039 8.086 1.00 0.00 O ATOM 0 H TYR A 50 8.113 0.897 4.438 1.00 0.00 H new ATOM 0 HA TYR A 50 7.123 -0.944 6.379 1.00 0.00 H new ATOM 0 HB2 TYR A 50 8.156 0.413 7.862 1.00 0.00 H new ATOM 0 HB3 TYR A 50 8.904 1.052 6.412 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.930 1.517 8.623 1.00 0.00 H new ATOM 0 HD2 TYR A 50 8.680 3.343 5.879 1.00 0.00 H new ATOM 0 HE1 TYR A 50 4.956 3.739 9.135 1.00 0.00 H new ATOM 0 HE2 TYR A 50 7.716 5.572 6.392 1.00 0.00 H new ATOM 0 HH TYR A 50 6.200 6.727 7.566 1.00 0.00 H new ATOM 744 N GLN A 51 5.117 1.503 5.552 1.00 0.00 N ATOM 745 CA GLN A 51 3.696 1.940 5.633 1.00 0.00 C ATOM 746 C GLN A 51 2.828 0.873 4.970 1.00 0.00 C ATOM 747 O GLN A 51 1.965 0.280 5.586 1.00 0.00 O ATOM 748 CB GLN A 51 3.523 3.257 4.876 1.00 0.00 C ATOM 749 CG GLN A 51 3.837 4.427 5.802 1.00 0.00 C ATOM 750 CD GLN A 51 2.552 5.195 6.114 1.00 0.00 C ATOM 751 OE1 GLN A 51 1.961 5.795 5.237 1.00 0.00 O ATOM 752 NE2 GLN A 51 2.093 5.203 7.334 1.00 0.00 N ATOM 0 H GLN A 51 5.701 2.051 4.921 1.00 0.00 H new ATOM 0 HA GLN A 51 3.407 2.079 6.675 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.184 3.279 4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.503 3.341 4.501 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.288 4.062 6.725 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.564 5.090 5.333 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.589 4.699 8.069 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.237 5.713 7.554 1.00 0.00 H new ATOM 761 N LEU A 52 3.072 0.622 3.714 1.00 0.00 N ATOM 762 CA LEU A 52 2.284 -0.417 2.990 1.00 0.00 C ATOM 763 C LEU A 52 2.521 -1.768 3.657 1.00 0.00 C ATOM 764 O LEU A 52 1.775 -2.709 3.471 1.00 0.00 O ATOM 765 CB LEU A 52 2.746 -0.478 1.532 1.00 0.00 C ATOM 766 CG LEU A 52 2.658 0.915 0.908 1.00 0.00 C ATOM 767 CD1 LEU A 52 4.045 1.349 0.429 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.699 0.880 -0.283 1.00 0.00 C ATOM 0 H LEU A 52 3.784 1.092 3.156 1.00 0.00 H new ATOM 0 HA LEU A 52 1.223 -0.170 3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.770 -0.847 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.126 -1.178 0.972 1.00 0.00 H new ATOM 0 HG LEU A 52 2.291 1.623 1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.982 2.342 -0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.731 1.373 1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.411 0.641 -0.314 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.636 1.873 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.067 0.172 -1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.710 0.570 0.055 1.00 0.00 H new ATOM 780 N GLU A 53 3.552 -1.862 4.444 1.00 0.00 N ATOM 781 CA GLU A 53 3.848 -3.136 5.142 1.00 0.00 C ATOM 782 C GLU A 53 2.746 -3.370 6.172 1.00 0.00 C ATOM 783 O GLU A 53 2.464 -4.482 6.568 1.00 0.00 O ATOM 784 CB GLU A 53 5.210 -3.014 5.834 1.00 0.00 C ATOM 785 CG GLU A 53 5.365 -4.137 6.860 1.00 0.00 C ATOM 786 CD GLU A 53 5.382 -3.544 8.269 1.00 0.00 C ATOM 787 OE1 GLU A 53 6.067 -2.553 8.464 1.00 0.00 O ATOM 788 OE2 GLU A 53 4.712 -4.090 9.130 1.00 0.00 O ATOM 0 H GLU A 53 4.207 -1.103 4.634 1.00 0.00 H new ATOM 0 HA GLU A 53 3.883 -3.973 4.444 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.011 -3.068 5.096 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.294 -2.045 6.325 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.544 -4.848 6.763 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.287 -4.688 6.675 1.00 0.00 H new ATOM 795 N ASN A 54 2.117 -2.308 6.590 1.00 0.00 N ATOM 796 CA ASN A 54 1.014 -2.414 7.581 1.00 0.00 C ATOM 797 C ASN A 54 -0.310 -2.564 6.834 1.00 0.00 C ATOM 798 O ASN A 54 -1.287 -3.061 7.358 1.00 0.00 O ATOM 799 CB ASN A 54 1.008 -1.133 8.444 1.00 0.00 C ATOM 800 CG ASN A 54 -0.188 -0.225 8.110 1.00 0.00 C ATOM 801 OD1 ASN A 54 -1.326 -0.640 8.202 1.00 0.00 O ATOM 802 ND2 ASN A 54 0.030 1.003 7.726 1.00 0.00 N ATOM 0 H ASN A 54 2.324 -1.358 6.282 1.00 0.00 H new ATOM 0 HA ASN A 54 1.153 -3.281 8.226 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.974 -1.405 9.499 1.00 0.00 H new ATOM 0 HB3 ASN A 54 1.936 -0.584 8.286 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.755 1.615 7.503 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.986 1.351 7.649 1.00 0.00 H new ATOM 809 N TYR A 55 -0.350 -2.092 5.628 1.00 0.00 N ATOM 810 CA TYR A 55 -1.606 -2.148 4.842 1.00 0.00 C ATOM 811 C TYR A 55 -1.756 -3.546 4.236 1.00 0.00 C ATOM 812 O TYR A 55 -2.672 -3.817 3.484 1.00 0.00 O ATOM 813 CB TYR A 55 -1.505 -1.102 3.737 1.00 0.00 C ATOM 814 CG TYR A 55 -1.596 0.259 4.380 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.539 0.499 5.389 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.703 1.272 4.002 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.590 1.750 6.015 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.758 2.523 4.624 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.701 2.765 5.631 1.00 0.00 C ATOM 820 OH TYR A 55 -1.752 3.998 6.249 1.00 0.00 O ATOM 0 H TYR A 55 0.441 -1.665 5.147 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.474 -1.946 5.470 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.564 -1.207 3.197 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.306 -1.235 3.010 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.226 -0.281 5.683 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.028 1.086 3.229 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.315 1.934 6.794 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.073 3.303 4.328 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.067 4.585 5.865 1.00 0.00 H new ATOM 830 N CYS A 56 -0.856 -4.436 4.561 1.00 0.00 N ATOM 831 CA CYS A 56 -0.925 -5.820 4.016 1.00 0.00 C ATOM 832 C CYS A 56 -1.892 -6.656 4.857 1.00 0.00 C ATOM 833 O CYS A 56 -2.674 -6.131 5.623 1.00 0.00 O ATOM 834 CB CYS A 56 0.469 -6.446 4.076 1.00 0.00 C ATOM 835 SG CYS A 56 1.217 -6.401 2.433 1.00 0.00 S ATOM 0 H CYS A 56 -0.070 -4.260 5.186 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.277 -5.792 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.093 -5.904 4.787 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.403 -7.475 4.430 1.00 0.00 H new ATOM 840 N ASN A 57 -1.843 -7.957 4.716 1.00 0.00 N ATOM 841 CA ASN A 57 -2.754 -8.838 5.504 1.00 0.00 C ATOM 842 C ASN A 57 -2.878 -8.308 6.935 1.00 0.00 C ATOM 843 O ASN A 57 -3.874 -8.608 7.572 1.00 0.00 O ATOM 844 CB ASN A 57 -2.183 -10.257 5.539 1.00 0.00 C ATOM 845 CG ASN A 57 -0.883 -10.263 6.346 1.00 0.00 C ATOM 846 OD1 ASN A 57 0.178 -10.008 5.812 1.00 0.00 O ATOM 847 ND2 ASN A 57 -0.920 -10.549 7.619 1.00 0.00 N ATOM 848 OXT ASN A 57 -1.973 -7.613 7.369 1.00 0.00 O ATOM 0 H ASN A 57 -1.208 -8.447 4.086 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.738 -8.848 5.036 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.905 -10.940 5.987 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.996 -10.611 4.525 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -0.058 -10.558 8.165 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.811 -10.763 8.068 1.00 0.00 H new