USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 445 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 -149:sc= 0.0419 USER MOD Set 1.2: A 36 CYS SG : rot 180:sc= -6.19! USER MOD Set 1.3: A 56 CYS SG : rot -58:sc= -0.277 USER MOD Set 2.1: A 6 CYS SG : rot -122:sc= 1.44 USER MOD Set 2.2: A 9 CYS SG : rot 123:sc= 0.111 USER MOD Set 2.3: A 27 HIS : no HD1:sc= -1.68! X(o=-2.2!,f=-2.6) USER MOD Set 2.4: A 30 CYS SG : rot 141:sc= -2.08! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.026 X(o=-0.026,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.252 K(o=-0.25,f=-1.2!) USER MOD Single : A 12 ASN : amide:sc= -1.34 K(o=-1.3,f=-6.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -130:sc= 0.0273 (180deg=-0.92!) USER MOD Single : A 24 GLN : amide:sc= -4.68! C(o=-4.7!,f=-17!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -108:sc= 0.553 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 164:sc= 0.344 (180deg=0.225) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 ASN : amide:sc= 1.94 K(o=1.9,f=-1.9) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -15.177 -8.442 -9.009 1.00 0.00 N ATOM 22 CA LEU A 3 -14.886 -7.329 -8.110 1.00 0.00 C ATOM 23 C LEU A 3 -13.470 -6.792 -8.338 1.00 0.00 C ATOM 24 O LEU A 3 -13.213 -6.086 -9.317 1.00 0.00 O ATOM 25 CB LEU A 3 -15.061 -7.765 -6.649 1.00 0.00 C ATOM 26 CG LEU A 3 -16.476 -8.200 -6.263 1.00 0.00 C ATOM 27 CD1 LEU A 3 -16.431 -9.227 -5.142 1.00 0.00 C ATOM 28 CD2 LEU A 3 -17.310 -6.997 -5.852 1.00 0.00 C ATOM 0 HA LEU A 3 -15.591 -6.526 -8.326 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.377 -8.590 -6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.763 -6.940 -6.002 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.944 -8.661 -7.133 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.446 -9.525 -4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.870 -10.101 -5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.944 -8.792 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.313 -7.325 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.845 -6.507 -4.997 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.370 -6.295 -6.684 1.00 0.00 H new ATOM 40 N LEU A 4 -12.556 -7.107 -7.426 1.00 0.00 N ATOM 41 CA LEU A 4 -11.186 -6.632 -7.525 1.00 0.00 C ATOM 42 C LEU A 4 -10.207 -7.768 -7.274 1.00 0.00 C ATOM 43 O LEU A 4 -10.553 -8.760 -6.643 1.00 0.00 O ATOM 44 CB LEU A 4 -10.936 -5.514 -6.515 1.00 0.00 C ATOM 45 CG LEU A 4 -12.055 -4.487 -6.387 1.00 0.00 C ATOM 46 CD1 LEU A 4 -12.404 -4.273 -4.925 1.00 0.00 C ATOM 47 CD2 LEU A 4 -11.646 -3.180 -7.046 1.00 0.00 C ATOM 0 H LEU A 4 -12.742 -7.690 -6.610 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.034 -6.247 -8.533 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.764 -5.963 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.019 -4.995 -6.793 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.942 -4.862 -6.898 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.204 -3.537 -4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.733 -5.216 -4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.525 -3.912 -4.390 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.454 -2.455 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.750 -2.793 -6.561 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.441 -3.354 -8.102 1.00 0.00 H new ATOM 59 N THR A 5 -8.974 -7.589 -7.710 1.00 0.00 N ATOM 60 CA THR A 5 -7.936 -8.584 -7.487 1.00 0.00 C ATOM 61 C THR A 5 -6.643 -7.913 -7.052 1.00 0.00 C ATOM 62 O THR A 5 -6.270 -6.871 -7.591 1.00 0.00 O ATOM 63 CB THR A 5 -7.679 -9.413 -8.755 1.00 0.00 C ATOM 64 OG1 THR A 5 -8.006 -8.639 -9.915 1.00 0.00 O ATOM 65 CG2 THR A 5 -8.507 -10.687 -8.740 1.00 0.00 C ATOM 0 H THR A 5 -8.664 -6.763 -8.222 1.00 0.00 H new ATOM 0 HA THR A 5 -8.283 -9.251 -6.698 1.00 0.00 H new ATOM 0 HB THR A 5 -6.624 -9.684 -8.783 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.839 -9.171 -10.721 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.310 -11.259 -9.646 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.240 -11.284 -7.868 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.566 -10.432 -8.694 1.00 0.00 H new ATOM 73 N CYS A 6 -5.987 -8.486 -6.054 1.00 0.00 N ATOM 74 CA CYS A 6 -4.767 -7.916 -5.523 1.00 0.00 C ATOM 75 C CYS A 6 -3.560 -8.482 -6.256 1.00 0.00 C ATOM 76 O CYS A 6 -3.614 -9.589 -6.798 1.00 0.00 O ATOM 77 CB CYS A 6 -4.708 -8.170 -4.007 1.00 0.00 C ATOM 78 SG CYS A 6 -3.071 -8.549 -3.295 1.00 0.00 S ATOM 0 H CYS A 6 -6.284 -9.348 -5.597 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.754 -6.838 -5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.102 -7.289 -3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.378 -8.998 -3.776 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.112 -9.707 -2.705 1.00 0.00 H new ATOM 83 N GLY A 7 -2.509 -7.681 -6.345 1.00 0.00 N ATOM 84 CA GLY A 7 -1.317 -8.076 -7.073 1.00 0.00 C ATOM 85 C GLY A 7 -0.619 -9.262 -6.439 1.00 0.00 C ATOM 86 O GLY A 7 0.215 -9.914 -7.069 1.00 0.00 O ATOM 0 H GLY A 7 -2.459 -6.754 -5.922 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.587 -8.323 -8.100 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.627 -7.234 -7.119 1.00 0.00 H new ATOM 90 N GLY A 8 -0.963 -9.544 -5.193 1.00 0.00 N ATOM 91 CA GLY A 8 -0.406 -10.689 -4.511 1.00 0.00 C ATOM 92 C GLY A 8 -1.432 -11.787 -4.312 1.00 0.00 C ATOM 93 O GLY A 8 -1.074 -12.939 -4.060 1.00 0.00 O ATOM 0 H GLY A 8 -1.622 -8.996 -4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.435 -11.079 -5.085 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.015 -10.379 -3.542 1.00 0.00 H new ATOM 97 N CYS A 9 -2.705 -11.452 -4.511 1.00 0.00 N ATOM 98 CA CYS A 9 -3.783 -12.411 -4.398 1.00 0.00 C ATOM 99 C CYS A 9 -4.852 -12.131 -5.433 1.00 0.00 C ATOM 100 O CYS A 9 -5.849 -11.452 -5.166 1.00 0.00 O ATOM 101 CB CYS A 9 -4.415 -12.389 -3.010 1.00 0.00 C ATOM 102 SG CYS A 9 -3.276 -11.933 -1.676 1.00 0.00 S ATOM 0 H CYS A 9 -3.010 -10.509 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.353 -13.398 -4.568 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.249 -11.687 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.829 -13.375 -2.797 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.739 -10.894 -1.046 1.00 0.00 H new ATOM 107 N GLN A 10 -4.690 -12.757 -6.571 1.00 0.00 N ATOM 108 CA GLN A 10 -5.680 -12.705 -7.631 1.00 0.00 C ATOM 109 C GLN A 10 -6.872 -13.604 -7.287 1.00 0.00 C ATOM 110 O GLN A 10 -7.707 -13.912 -8.138 1.00 0.00 O ATOM 111 CB GLN A 10 -5.045 -13.137 -8.948 1.00 0.00 C ATOM 112 CG GLN A 10 -5.481 -12.307 -10.145 1.00 0.00 C ATOM 113 CD GLN A 10 -5.330 -13.055 -11.451 1.00 0.00 C ATOM 114 OE1 GLN A 10 -6.250 -13.085 -12.270 1.00 0.00 O ATOM 115 NE2 GLN A 10 -4.173 -13.668 -11.654 1.00 0.00 N ATOM 0 H GLN A 10 -3.869 -13.319 -6.795 1.00 0.00 H new ATOM 0 HA GLN A 10 -6.042 -11.682 -7.734 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.961 -13.078 -8.853 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.293 -14.182 -9.134 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.522 -12.010 -10.018 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.891 -11.392 -10.183 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.438 -13.617 -10.948 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.017 -14.191 -12.516 1.00 0.00 H new ATOM 124 N GLN A 11 -6.984 -13.943 -6.003 1.00 0.00 N ATOM 125 CA GLN A 11 -8.093 -14.730 -5.485 1.00 0.00 C ATOM 126 C GLN A 11 -9.325 -13.851 -5.291 1.00 0.00 C ATOM 127 O GLN A 11 -10.347 -14.304 -4.769 1.00 0.00 O ATOM 128 CB GLN A 11 -7.689 -15.382 -4.158 1.00 0.00 C ATOM 129 CG GLN A 11 -7.723 -14.437 -2.964 1.00 0.00 C ATOM 130 CD GLN A 11 -8.476 -15.026 -1.786 1.00 0.00 C ATOM 131 OE1 GLN A 11 -9.421 -15.798 -1.957 1.00 0.00 O ATOM 132 NE2 GLN A 11 -8.066 -14.668 -0.581 1.00 0.00 N ATOM 0 H GLN A 11 -6.302 -13.676 -5.293 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.339 -15.511 -6.204 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.355 -16.223 -3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.683 -15.789 -4.257 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.703 -14.202 -2.660 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.192 -13.498 -3.259 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.280 -14.026 -0.480 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.536 -15.033 0.247 1.00 0.00 H new ATOM 141 N ASN A 12 -9.185 -12.586 -5.693 1.00 0.00 N ATOM 142 CA ASN A 12 -10.241 -11.578 -5.595 1.00 0.00 C ATOM 143 C ASN A 12 -10.332 -11.006 -4.187 1.00 0.00 C ATOM 144 O ASN A 12 -10.362 -11.740 -3.203 1.00 0.00 O ATOM 145 CB ASN A 12 -11.602 -12.132 -6.029 1.00 0.00 C ATOM 146 CG ASN A 12 -12.503 -11.063 -6.609 1.00 0.00 C ATOM 147 OD1 ASN A 12 -13.148 -10.311 -5.878 1.00 0.00 O ATOM 148 ND2 ASN A 12 -12.554 -10.989 -7.931 1.00 0.00 N ATOM 0 H ASN A 12 -8.322 -12.229 -6.102 1.00 0.00 H new ATOM 0 HA ASN A 12 -9.971 -10.774 -6.280 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.452 -12.918 -6.770 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.094 -12.592 -5.172 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.144 -10.289 -8.380 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.003 -11.632 -8.499 1.00 0.00 H new ATOM 155 N ILE A 13 -10.393 -9.688 -4.109 1.00 0.00 N ATOM 156 CA ILE A 13 -10.529 -8.994 -2.839 1.00 0.00 C ATOM 157 C ILE A 13 -11.991 -8.977 -2.407 1.00 0.00 C ATOM 158 O ILE A 13 -12.844 -8.402 -3.086 1.00 0.00 O ATOM 159 CB ILE A 13 -9.998 -7.550 -2.930 1.00 0.00 C ATOM 160 CG1 ILE A 13 -8.616 -7.539 -3.585 1.00 0.00 C ATOM 161 CG2 ILE A 13 -9.940 -6.903 -1.552 1.00 0.00 C ATOM 162 CD1 ILE A 13 -8.313 -6.271 -4.346 1.00 0.00 C ATOM 0 H ILE A 13 -10.350 -9.071 -4.920 1.00 0.00 H new ATOM 0 HA ILE A 13 -9.935 -9.530 -2.099 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.685 -6.969 -3.546 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.858 -7.679 -2.815 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.540 -8.387 -4.265 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.562 -5.885 -1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.940 -6.881 -1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.277 -7.479 -0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.316 -6.338 -4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.048 -6.139 -5.140 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.356 -5.420 -3.666 1.00 0.00 H new ATOM 174 N GLY A 14 -12.282 -9.681 -1.325 1.00 0.00 N ATOM 175 CA GLY A 14 -13.648 -9.802 -0.858 1.00 0.00 C ATOM 176 C GLY A 14 -13.870 -9.094 0.460 1.00 0.00 C ATOM 177 O GLY A 14 -14.909 -9.263 1.100 1.00 0.00 O ATOM 0 H GLY A 14 -11.592 -10.174 -0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -14.324 -9.390 -1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -13.900 -10.857 -0.748 1.00 0.00 H new ATOM 181 N ASP A 15 -12.887 -8.311 0.878 1.00 0.00 N ATOM 182 CA ASP A 15 -12.983 -7.578 2.135 1.00 0.00 C ATOM 183 C ASP A 15 -13.695 -6.255 1.919 1.00 0.00 C ATOM 184 O ASP A 15 -14.092 -5.936 0.798 1.00 0.00 O ATOM 185 CB ASP A 15 -11.601 -7.345 2.744 1.00 0.00 C ATOM 186 CG ASP A 15 -10.916 -8.646 3.107 1.00 0.00 C ATOM 187 OD1 ASP A 15 -11.388 -9.326 4.043 1.00 0.00 O ATOM 188 OD2 ASP A 15 -9.915 -9.007 2.450 1.00 0.00 O ATOM 0 H ASP A 15 -12.015 -8.166 0.368 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.562 -8.180 2.835 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.981 -6.794 2.037 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.697 -6.725 3.635 1.00 0.00 H new ATOM 193 N ARG A 16 -13.922 -5.522 2.998 1.00 0.00 N ATOM 194 CA ARG A 16 -14.687 -4.285 2.922 1.00 0.00 C ATOM 195 C ARG A 16 -13.810 -3.110 2.501 1.00 0.00 C ATOM 196 O ARG A 16 -14.290 -2.169 1.868 1.00 0.00 O ATOM 197 CB ARG A 16 -15.381 -3.998 4.266 1.00 0.00 C ATOM 198 CG ARG A 16 -14.678 -2.968 5.142 1.00 0.00 C ATOM 199 CD ARG A 16 -15.604 -1.810 5.495 1.00 0.00 C ATOM 200 NE ARG A 16 -15.410 -1.356 6.871 1.00 0.00 N ATOM 201 CZ ARG A 16 -16.095 -0.363 7.439 1.00 0.00 C ATOM 202 NH1 ARG A 16 -17.005 0.317 6.748 1.00 0.00 N ATOM 203 NH2 ARG A 16 -15.861 -0.042 8.705 1.00 0.00 N ATOM 0 H ARG A 16 -13.590 -5.760 3.933 1.00 0.00 H new ATOM 0 HA ARG A 16 -15.453 -4.412 2.157 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -16.396 -3.654 4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.464 -4.932 4.823 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -14.326 -3.446 6.056 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.799 -2.587 4.623 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -15.425 -0.981 4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -16.640 -2.119 5.357 1.00 0.00 H new ATOM 0 HE ARG A 16 -14.704 -1.830 7.434 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -17.186 0.081 5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -17.523 1.075 7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -15.159 -0.554 9.240 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -16.383 0.717 9.143 1.00 0.00 H new ATOM 217 N TYR A 17 -12.530 -3.164 2.845 1.00 0.00 N ATOM 218 CA TYR A 17 -11.616 -2.082 2.519 1.00 0.00 C ATOM 219 C TYR A 17 -10.357 -2.651 1.888 1.00 0.00 C ATOM 220 O TYR A 17 -10.013 -3.810 2.126 1.00 0.00 O ATOM 221 CB TYR A 17 -11.256 -1.298 3.784 1.00 0.00 C ATOM 222 CG TYR A 17 -11.277 0.200 3.604 1.00 0.00 C ATOM 223 CD1 TYR A 17 -12.484 0.886 3.516 1.00 0.00 C ATOM 224 CD2 TYR A 17 -10.103 0.934 3.535 1.00 0.00 C ATOM 225 CE1 TYR A 17 -12.517 2.259 3.363 1.00 0.00 C ATOM 226 CE2 TYR A 17 -10.129 2.306 3.381 1.00 0.00 C ATOM 227 CZ TYR A 17 -11.335 2.964 3.297 1.00 0.00 C ATOM 228 OH TYR A 17 -11.359 4.332 3.151 1.00 0.00 O ATOM 0 H TYR A 17 -12.104 -3.943 3.348 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.100 -1.407 1.813 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.953 -1.568 4.577 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.263 -1.600 4.116 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.412 0.336 3.568 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.153 0.425 3.603 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -13.463 2.776 3.296 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.205 2.862 3.327 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.441 4.674 3.123 1.00 0.00 H new ATOM 238 N PHE A 18 -9.677 -1.853 1.074 1.00 0.00 N ATOM 239 CA PHE A 18 -8.451 -2.297 0.432 1.00 0.00 C ATOM 240 C PHE A 18 -7.606 -1.117 -0.025 1.00 0.00 C ATOM 241 O PHE A 18 -8.043 0.036 0.018 1.00 0.00 O ATOM 242 CB PHE A 18 -8.754 -3.231 -0.747 1.00 0.00 C ATOM 243 CG PHE A 18 -9.327 -2.556 -1.967 1.00 0.00 C ATOM 244 CD1 PHE A 18 -10.571 -1.940 -1.934 1.00 0.00 C ATOM 245 CD2 PHE A 18 -8.624 -2.564 -3.161 1.00 0.00 C ATOM 246 CE1 PHE A 18 -11.094 -1.345 -3.064 1.00 0.00 C ATOM 247 CE2 PHE A 18 -9.142 -1.966 -4.291 1.00 0.00 C ATOM 248 CZ PHE A 18 -10.379 -1.357 -4.243 1.00 0.00 C ATOM 0 H PHE A 18 -9.954 -0.899 0.845 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.877 -2.855 1.172 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.834 -3.741 -1.032 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -9.453 -3.997 -0.413 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -11.136 -1.926 -1.014 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.658 -3.045 -3.208 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -12.063 -0.870 -3.025 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.579 -1.975 -5.213 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.787 -0.890 -5.128 1.00 0.00 H new ATOM 258 N LEU A 19 -6.407 -1.423 -0.485 1.00 0.00 N ATOM 259 CA LEU A 19 -5.488 -0.419 -0.989 1.00 0.00 C ATOM 260 C LEU A 19 -5.179 -0.710 -2.448 1.00 0.00 C ATOM 261 O LEU A 19 -5.006 -1.861 -2.820 1.00 0.00 O ATOM 262 CB LEU A 19 -4.193 -0.432 -0.175 1.00 0.00 C ATOM 263 CG LEU A 19 -4.146 0.546 1.000 1.00 0.00 C ATOM 264 CD1 LEU A 19 -3.000 0.197 1.935 1.00 0.00 C ATOM 265 CD2 LEU A 19 -4.006 1.974 0.505 1.00 0.00 C ATOM 0 H LEU A 19 -6.043 -2.375 -0.520 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.948 0.565 -0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.034 -1.440 0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.361 -0.210 -0.844 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.083 0.464 1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.980 0.902 2.766 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.139 -0.813 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.057 0.251 1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.975 2.653 1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.085 2.071 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.857 2.225 -0.128 1.00 0.00 H new ATOM 277 N LYS A 20 -5.172 0.314 -3.280 1.00 0.00 N ATOM 278 CA LYS A 20 -4.924 0.132 -4.704 1.00 0.00 C ATOM 279 C LYS A 20 -4.559 1.473 -5.334 1.00 0.00 C ATOM 280 O LYS A 20 -5.106 2.487 -4.893 1.00 0.00 O ATOM 281 CB LYS A 20 -6.179 -0.448 -5.382 1.00 0.00 C ATOM 282 CG LYS A 20 -6.724 0.386 -6.537 1.00 0.00 C ATOM 283 CD LYS A 20 -8.136 0.875 -6.265 1.00 0.00 C ATOM 284 CE LYS A 20 -8.550 1.949 -7.259 1.00 0.00 C ATOM 285 NZ LYS A 20 -9.466 1.420 -8.303 1.00 0.00 N ATOM 0 H LYS A 20 -5.335 1.281 -2.998 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.096 -0.564 -4.842 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.947 -1.447 -5.751 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.962 -0.560 -4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.070 1.241 -6.708 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.715 -0.209 -7.450 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.831 0.037 -6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.197 1.272 -5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.039 2.765 -6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.661 2.365 -7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.117 1.696 -9.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.504 0.383 -8.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.419 1.811 -8.159 1.00 0.00 H new ATOM 299 N ALA A 21 -3.799 1.456 -6.453 1.00 0.00 N ATOM 300 CA ALA A 21 -3.582 2.668 -7.278 1.00 0.00 C ATOM 301 C ALA A 21 -2.401 2.525 -8.230 1.00 0.00 C ATOM 302 O ALA A 21 -2.315 3.256 -9.216 1.00 0.00 O ATOM 303 CB ALA A 21 -3.390 3.919 -6.436 1.00 0.00 C ATOM 0 H ALA A 21 -3.328 0.622 -6.804 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.494 2.775 -7.865 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.235 4.777 -7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.276 4.085 -5.823 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.521 3.793 -5.790 1.00 0.00 H new ATOM 309 N ILE A 22 -1.443 1.666 -7.880 1.00 0.00 N ATOM 310 CA ILE A 22 -0.220 1.503 -8.672 1.00 0.00 C ATOM 311 C ILE A 22 -0.544 1.266 -10.151 1.00 0.00 C ATOM 312 O ILE A 22 0.100 1.832 -11.036 1.00 0.00 O ATOM 313 CB ILE A 22 0.635 0.333 -8.124 1.00 0.00 C ATOM 314 CG1 ILE A 22 1.123 0.651 -6.709 1.00 0.00 C ATOM 315 CG2 ILE A 22 1.809 0.040 -9.043 1.00 0.00 C ATOM 316 CD1 ILE A 22 1.881 -0.484 -6.050 1.00 0.00 C ATOM 0 H ILE A 22 -1.489 1.071 -7.053 1.00 0.00 H new ATOM 0 HA ILE A 22 0.351 2.428 -8.590 1.00 0.00 H new ATOM 0 HB ILE A 22 0.010 -0.559 -8.085 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.766 1.530 -6.746 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.265 0.910 -6.089 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.393 -0.785 -8.635 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.438 -0.231 -10.032 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.439 0.926 -9.122 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.193 -0.181 -5.051 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.236 -1.359 -5.979 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.760 -0.729 -6.646 1.00 0.00 H new ATOM 328 N ASP A 23 -1.622 0.523 -10.379 1.00 0.00 N ATOM 329 CA ASP A 23 -2.160 0.235 -11.714 1.00 0.00 C ATOM 330 C ASP A 23 -3.198 -0.859 -11.573 1.00 0.00 C ATOM 331 O ASP A 23 -4.012 -1.113 -12.459 1.00 0.00 O ATOM 332 CB ASP A 23 -1.064 -0.229 -12.684 1.00 0.00 C ATOM 333 CG ASP A 23 -1.495 -0.159 -14.139 1.00 0.00 C ATOM 334 OD1 ASP A 23 -1.430 0.939 -14.732 1.00 0.00 O ATOM 335 OD2 ASP A 23 -1.871 -1.207 -14.706 1.00 0.00 O ATOM 0 H ASP A 23 -2.161 0.093 -9.628 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.595 1.147 -12.122 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.176 0.387 -12.543 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.782 -1.254 -12.443 1.00 0.00 H new ATOM 340 N GLN A 24 -3.110 -1.530 -10.442 1.00 0.00 N ATOM 341 CA GLN A 24 -3.943 -2.664 -10.124 1.00 0.00 C ATOM 342 C GLN A 24 -4.576 -2.457 -8.755 1.00 0.00 C ATOM 343 O GLN A 24 -4.459 -1.376 -8.172 1.00 0.00 O ATOM 344 CB GLN A 24 -3.093 -3.947 -10.143 1.00 0.00 C ATOM 345 CG GLN A 24 -2.031 -4.027 -9.041 1.00 0.00 C ATOM 346 CD GLN A 24 -1.020 -2.884 -9.081 1.00 0.00 C ATOM 347 OE1 GLN A 24 -1.280 -1.803 -8.551 1.00 0.00 O ATOM 348 NE2 GLN A 24 0.133 -3.103 -9.695 1.00 0.00 N ATOM 0 H GLN A 24 -2.443 -1.295 -9.707 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.737 -2.762 -10.865 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.756 -4.807 -10.053 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.599 -4.025 -11.111 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.527 -4.029 -8.070 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.499 -4.974 -9.129 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.318 -4.010 -10.124 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.836 -2.365 -9.739 1.00 0.00 H new ATOM 357 N TYR A 25 -5.136 -3.516 -8.197 1.00 0.00 N ATOM 358 CA TYR A 25 -5.683 -3.462 -6.852 1.00 0.00 C ATOM 359 C TYR A 25 -4.838 -4.309 -5.921 1.00 0.00 C ATOM 360 O TYR A 25 -4.068 -5.155 -6.374 1.00 0.00 O ATOM 361 CB TYR A 25 -7.137 -3.947 -6.826 1.00 0.00 C ATOM 362 CG TYR A 25 -7.957 -3.512 -8.018 1.00 0.00 C ATOM 363 CD1 TYR A 25 -8.130 -2.169 -8.312 1.00 0.00 C ATOM 364 CD2 TYR A 25 -8.559 -4.448 -8.848 1.00 0.00 C ATOM 365 CE1 TYR A 25 -8.875 -1.768 -9.403 1.00 0.00 C ATOM 366 CE2 TYR A 25 -9.308 -4.056 -9.941 1.00 0.00 C ATOM 367 CZ TYR A 25 -9.462 -2.713 -10.216 1.00 0.00 C ATOM 368 OH TYR A 25 -10.198 -2.311 -11.310 1.00 0.00 O ATOM 0 H TYR A 25 -5.224 -4.424 -8.654 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.666 -2.425 -6.517 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.144 -5.036 -6.772 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.614 -3.580 -5.917 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.674 -1.423 -7.677 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.440 -5.500 -8.636 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.997 -0.717 -9.619 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.770 -4.797 -10.576 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.543 -3.099 -11.779 1.00 0.00 H new ATOM 378 N TRP A 26 -4.955 -4.056 -4.629 1.00 0.00 N ATOM 379 CA TRP A 26 -4.214 -4.809 -3.635 1.00 0.00 C ATOM 380 C TRP A 26 -5.098 -5.107 -2.439 1.00 0.00 C ATOM 381 O TRP A 26 -6.227 -4.623 -2.349 1.00 0.00 O ATOM 382 CB TRP A 26 -2.984 -4.034 -3.150 1.00 0.00 C ATOM 383 CG TRP A 26 -2.065 -3.596 -4.243 1.00 0.00 C ATOM 384 CD1 TRP A 26 -2.105 -2.415 -4.921 1.00 0.00 C ATOM 385 CD2 TRP A 26 -0.967 -4.334 -4.775 1.00 0.00 C ATOM 386 NE1 TRP A 26 -1.099 -2.372 -5.849 1.00 0.00 N ATOM 387 CE2 TRP A 26 -0.382 -3.542 -5.778 1.00 0.00 C ATOM 388 CE3 TRP A 26 -0.420 -5.590 -4.500 1.00 0.00 C ATOM 389 CZ2 TRP A 26 0.722 -3.967 -6.510 1.00 0.00 C ATOM 390 CZ3 TRP A 26 0.672 -6.014 -5.227 1.00 0.00 C ATOM 391 CH2 TRP A 26 1.236 -5.201 -6.223 1.00 0.00 C ATOM 0 H TRP A 26 -5.560 -3.331 -4.243 1.00 0.00 H new ATOM 0 HA TRP A 26 -3.888 -5.737 -4.105 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.317 -3.156 -2.597 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.427 -4.659 -2.451 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.825 -1.628 -4.751 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.913 -1.599 -6.488 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.845 -6.218 -3.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.158 -3.344 -7.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.100 -6.985 -5.027 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.094 -5.558 -6.774 1.00 0.00 H new ATOM 402 N HIS A 27 -4.478 -5.672 -1.430 1.00 0.00 N ATOM 403 CA HIS A 27 -5.093 -5.796 -0.124 1.00 0.00 C ATOM 404 C HIS A 27 -4.436 -4.768 0.783 1.00 0.00 C ATOM 405 O HIS A 27 -3.293 -4.375 0.535 1.00 0.00 O ATOM 406 CB HIS A 27 -4.900 -7.205 0.451 1.00 0.00 C ATOM 407 CG HIS A 27 -5.842 -8.243 -0.088 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.394 -9.311 -0.826 1.00 0.00 N ATOM 409 CD2 HIS A 27 -7.186 -8.345 0.053 1.00 0.00 C ATOM 410 CE1 HIS A 27 -6.455 -10.039 -1.121 1.00 0.00 C ATOM 411 NE2 HIS A 27 -7.574 -9.493 -0.605 1.00 0.00 N ATOM 0 H HIS A 27 -3.536 -6.058 -1.488 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.167 -5.625 -0.201 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.877 -7.526 0.252 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.015 -7.158 1.534 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.831 -7.658 0.581 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.430 -10.951 -1.699 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.523 -9.858 -0.686 1.00 0.00 H new ATOM 419 N GLU A 28 -5.152 -4.290 1.783 1.00 0.00 N ATOM 420 CA GLU A 28 -4.638 -3.252 2.657 1.00 0.00 C ATOM 421 C GLU A 28 -3.312 -3.666 3.297 1.00 0.00 C ATOM 422 O GLU A 28 -2.326 -2.935 3.233 1.00 0.00 O ATOM 423 CB GLU A 28 -5.673 -2.942 3.730 1.00 0.00 C ATOM 424 CG GLU A 28 -6.564 -1.764 3.383 1.00 0.00 C ATOM 425 CD GLU A 28 -6.453 -0.636 4.380 1.00 0.00 C ATOM 426 OE1 GLU A 28 -5.322 -0.181 4.653 1.00 0.00 O ATOM 427 OE2 GLU A 28 -7.496 -0.197 4.898 1.00 0.00 O ATOM 0 H GLU A 28 -6.095 -4.605 2.011 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.447 -2.359 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.294 -3.823 3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.161 -2.737 4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.301 -1.395 2.392 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.600 -2.099 3.334 1.00 0.00 H new ATOM 434 N ASP A 29 -3.285 -4.852 3.887 1.00 0.00 N ATOM 435 CA ASP A 29 -2.081 -5.345 4.550 1.00 0.00 C ATOM 436 C ASP A 29 -1.227 -6.184 3.602 1.00 0.00 C ATOM 437 O ASP A 29 -0.298 -6.870 4.031 1.00 0.00 O ATOM 438 CB ASP A 29 -2.456 -6.170 5.783 1.00 0.00 C ATOM 439 CG ASP A 29 -1.536 -5.918 6.961 1.00 0.00 C ATOM 440 OD1 ASP A 29 -1.230 -4.739 7.248 1.00 0.00 O ATOM 441 OD2 ASP A 29 -1.126 -6.897 7.622 1.00 0.00 O ATOM 0 H ASP A 29 -4.079 -5.491 3.922 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.494 -4.481 4.860 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.481 -5.937 6.072 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.430 -7.229 5.527 1.00 0.00 H new ATOM 446 N CYS A 30 -1.520 -6.104 2.310 1.00 0.00 N ATOM 447 CA CYS A 30 -0.760 -6.842 1.316 1.00 0.00 C ATOM 448 C CYS A 30 0.373 -6.005 0.755 1.00 0.00 C ATOM 449 O CYS A 30 1.467 -6.513 0.512 1.00 0.00 O ATOM 450 CB CYS A 30 -1.664 -7.322 0.195 1.00 0.00 C ATOM 451 SG CYS A 30 -2.108 -9.074 0.365 1.00 0.00 S ATOM 0 H CYS A 30 -2.277 -5.536 1.929 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.326 -7.711 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.572 -6.720 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.165 -7.168 -0.762 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.351 -9.242 0.024 1.00 0.00 H new ATOM 456 N LEU A 31 0.118 -4.720 0.604 1.00 0.00 N ATOM 457 CA LEU A 31 1.141 -3.787 0.164 1.00 0.00 C ATOM 458 C LEU A 31 2.109 -3.499 1.310 1.00 0.00 C ATOM 459 O LEU A 31 2.138 -2.400 1.861 1.00 0.00 O ATOM 460 CB LEU A 31 0.494 -2.496 -0.337 1.00 0.00 C ATOM 461 CG LEU A 31 0.442 -2.349 -1.859 1.00 0.00 C ATOM 462 CD1 LEU A 31 -0.121 -0.992 -2.244 1.00 0.00 C ATOM 463 CD2 LEU A 31 1.824 -2.546 -2.465 1.00 0.00 C ATOM 0 H LEU A 31 -0.793 -4.295 0.780 1.00 0.00 H new ATOM 0 HA LEU A 31 1.701 -4.231 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.522 -2.441 0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.041 -1.649 0.077 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.218 -3.121 -2.255 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.151 -0.905 -3.330 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.130 -0.890 -1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.513 -0.206 -1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.765 -2.437 -3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.508 -1.799 -2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.190 -3.543 -2.220 1.00 0.00 H new ATOM 475 N SER A 32 2.823 -4.534 1.726 1.00 0.00 N ATOM 476 CA SER A 32 3.735 -4.445 2.851 1.00 0.00 C ATOM 477 C SER A 32 5.180 -4.558 2.381 1.00 0.00 C ATOM 478 O SER A 32 5.440 -4.873 1.218 1.00 0.00 O ATOM 479 CB SER A 32 3.419 -5.552 3.860 1.00 0.00 C ATOM 480 OG SER A 32 2.470 -6.468 3.336 1.00 0.00 O ATOM 0 H SER A 32 2.785 -5.457 1.293 1.00 0.00 H new ATOM 0 HA SER A 32 3.607 -3.475 3.331 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.335 -6.082 4.121 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.034 -5.111 4.779 1.00 0.00 H new ATOM 0 HG SER A 32 1.612 -6.348 3.794 1.00 0.00 H new ATOM 486 N CYS A 33 6.111 -4.292 3.289 1.00 0.00 N ATOM 487 CA CYS A 33 7.526 -4.338 2.987 1.00 0.00 C ATOM 488 C CYS A 33 7.995 -5.761 2.710 1.00 0.00 C ATOM 489 O CYS A 33 7.349 -6.728 3.114 1.00 0.00 O ATOM 490 CB CYS A 33 8.294 -3.761 4.164 1.00 0.00 C ATOM 491 SG CYS A 33 8.610 -1.978 4.033 1.00 0.00 S ATOM 0 H CYS A 33 5.900 -4.039 4.254 1.00 0.00 H new ATOM 0 HA CYS A 33 7.710 -3.751 2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.736 -3.955 5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 33 9.246 -4.283 4.255 1.00 0.00 H new ATOM 0 HG CYS A 33 9.724 -1.689 4.637 1.00 0.00 H new ATOM 496 N ASP A 34 9.141 -5.879 2.060 1.00 0.00 N ATOM 497 CA ASP A 34 9.707 -7.185 1.741 1.00 0.00 C ATOM 498 C ASP A 34 10.656 -7.651 2.833 1.00 0.00 C ATOM 499 O ASP A 34 10.555 -8.778 3.318 1.00 0.00 O ATOM 500 CB ASP A 34 10.442 -7.137 0.401 1.00 0.00 C ATOM 501 CG ASP A 34 10.342 -8.441 -0.365 1.00 0.00 C ATOM 502 OD1 ASP A 34 9.214 -8.839 -0.728 1.00 0.00 O ATOM 503 OD2 ASP A 34 11.389 -9.069 -0.616 1.00 0.00 O ATOM 0 H ASP A 34 9.700 -5.087 1.742 1.00 0.00 H new ATOM 0 HA ASP A 34 8.884 -7.897 1.671 1.00 0.00 H new ATOM 0 HB2 ASP A 34 10.031 -6.331 -0.206 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.492 -6.901 0.575 1.00 0.00 H new ATOM 508 N LEU A 35 11.597 -6.793 3.201 1.00 0.00 N ATOM 509 CA LEU A 35 12.578 -7.139 4.221 1.00 0.00 C ATOM 510 C LEU A 35 12.094 -6.730 5.610 1.00 0.00 C ATOM 511 O LEU A 35 12.122 -7.536 6.537 1.00 0.00 O ATOM 512 CB LEU A 35 13.928 -6.493 3.911 1.00 0.00 C ATOM 513 CG LEU A 35 15.009 -6.703 4.971 1.00 0.00 C ATOM 514 CD1 LEU A 35 15.619 -8.093 4.847 1.00 0.00 C ATOM 515 CD2 LEU A 35 16.080 -5.633 4.847 1.00 0.00 C ATOM 0 H LEU A 35 11.702 -5.856 2.811 1.00 0.00 H new ATOM 0 HA LEU A 35 12.703 -8.222 4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 35 14.291 -6.886 2.962 1.00 0.00 H new ATOM 0 HB3 LEU A 35 13.778 -5.422 3.776 1.00 0.00 H new ATOM 0 HG LEU A 35 14.551 -6.621 5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 35 16.386 -8.223 5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.842 -8.845 4.982 1.00 0.00 H new ATOM 0 HD13 LEU A 35 16.066 -8.207 3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 35 16.844 -5.793 5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 35 16.535 -5.687 3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 35 15.630 -4.650 4.986 1.00 0.00 H new ATOM 527 N CYS A 36 11.642 -5.483 5.747 1.00 0.00 N ATOM 528 CA CYS A 36 11.141 -4.986 7.025 1.00 0.00 C ATOM 529 C CYS A 36 9.970 -5.833 7.518 1.00 0.00 C ATOM 530 O CYS A 36 9.941 -6.262 8.670 1.00 0.00 O ATOM 531 CB CYS A 36 10.718 -3.523 6.890 1.00 0.00 C ATOM 532 SG CYS A 36 11.916 -2.494 5.984 1.00 0.00 S ATOM 0 H CYS A 36 11.613 -4.801 4.989 1.00 0.00 H new ATOM 0 HA CYS A 36 11.943 -5.057 7.759 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.756 -3.478 6.380 1.00 0.00 H new ATOM 0 HB3 CYS A 36 10.572 -3.103 7.885 1.00 0.00 H new ATOM 0 HG CYS A 36 11.475 -1.273 5.916 1.00 0.00 H new ATOM 537 N GLY A 37 9.062 -6.143 6.605 1.00 0.00 N ATOM 538 CA GLY A 37 7.961 -7.032 6.924 1.00 0.00 C ATOM 539 C GLY A 37 6.833 -6.343 7.667 1.00 0.00 C ATOM 540 O GLY A 37 5.996 -7.007 8.277 1.00 0.00 O ATOM 0 H GLY A 37 9.067 -5.795 5.646 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.571 -7.462 6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.334 -7.859 7.528 1.00 0.00 H new ATOM 710 N TYR A 48 6.789 2.647 -2.002 1.00 0.00 N ATOM 711 CA TYR A 48 7.710 2.212 -3.034 1.00 0.00 C ATOM 712 C TYR A 48 7.437 0.757 -3.372 1.00 0.00 C ATOM 713 O TYR A 48 6.959 -0.001 -2.528 1.00 0.00 O ATOM 714 CB TYR A 48 9.166 2.358 -2.568 1.00 0.00 C ATOM 715 CG TYR A 48 9.509 3.716 -1.994 1.00 0.00 C ATOM 716 CD1 TYR A 48 9.149 4.055 -0.695 1.00 0.00 C ATOM 717 CD2 TYR A 48 10.196 4.656 -2.750 1.00 0.00 C ATOM 718 CE1 TYR A 48 9.462 5.292 -0.170 1.00 0.00 C ATOM 719 CE2 TYR A 48 10.513 5.892 -2.231 1.00 0.00 C ATOM 720 CZ TYR A 48 10.144 6.205 -0.942 1.00 0.00 C ATOM 721 OH TYR A 48 10.450 7.437 -0.426 1.00 0.00 O ATOM 0 HA TYR A 48 7.562 2.837 -3.914 1.00 0.00 H new ATOM 0 HB2 TYR A 48 9.371 1.597 -1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 48 9.826 2.157 -3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 48 8.616 3.339 -0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 48 10.487 4.414 -3.762 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.174 5.542 0.840 1.00 0.00 H new ATOM 0 HE2 TYR A 48 11.048 6.612 -2.832 1.00 0.00 H new ATOM 0 HH TYR A 48 10.933 7.962 -1.098 1.00 0.00 H new ATOM 731 N TYR A 49 7.790 0.355 -4.578 1.00 0.00 N ATOM 732 CA TYR A 49 7.684 -1.036 -4.962 1.00 0.00 C ATOM 733 C TYR A 49 8.569 -1.316 -6.169 1.00 0.00 C ATOM 734 O TYR A 49 8.700 -0.486 -7.072 1.00 0.00 O ATOM 735 CB TYR A 49 6.215 -1.440 -5.203 1.00 0.00 C ATOM 736 CG TYR A 49 5.777 -1.513 -6.650 1.00 0.00 C ATOM 737 CD1 TYR A 49 5.584 -0.365 -7.412 1.00 0.00 C ATOM 738 CD2 TYR A 49 5.544 -2.742 -7.249 1.00 0.00 C ATOM 739 CE1 TYR A 49 5.178 -0.447 -8.729 1.00 0.00 C ATOM 740 CE2 TYR A 49 5.138 -2.832 -8.565 1.00 0.00 C ATOM 741 CZ TYR A 49 4.958 -1.682 -9.301 1.00 0.00 C ATOM 742 OH TYR A 49 4.555 -1.768 -10.613 1.00 0.00 O ATOM 0 H TYR A 49 8.152 0.972 -5.306 1.00 0.00 H new ATOM 0 HA TYR A 49 8.042 -1.656 -4.140 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.046 -2.414 -4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.573 -0.727 -4.685 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.754 0.604 -6.967 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.683 -3.646 -6.675 1.00 0.00 H new ATOM 0 HE1 TYR A 49 5.033 0.453 -9.309 1.00 0.00 H new ATOM 0 HE2 TYR A 49 4.963 -3.798 -9.015 1.00 0.00 H new ATOM 0 HH TYR A 49 4.446 -2.710 -10.861 1.00 0.00 H new ATOM 752 N LYS A 50 9.232 -2.457 -6.138 1.00 0.00 N ATOM 753 CA LYS A 50 10.130 -2.861 -7.206 1.00 0.00 C ATOM 754 C LYS A 50 9.326 -3.466 -8.347 1.00 0.00 C ATOM 755 O LYS A 50 8.123 -3.644 -8.208 1.00 0.00 O ATOM 756 CB LYS A 50 11.154 -3.867 -6.681 1.00 0.00 C ATOM 757 CG LYS A 50 12.499 -3.243 -6.344 1.00 0.00 C ATOM 758 CD LYS A 50 13.553 -3.576 -7.384 1.00 0.00 C ATOM 759 CE LYS A 50 14.702 -2.583 -7.347 1.00 0.00 C ATOM 760 NZ LYS A 50 15.784 -2.948 -8.297 1.00 0.00 N ATOM 0 H LYS A 50 9.164 -3.129 -5.374 1.00 0.00 H new ATOM 0 HA LYS A 50 10.666 -1.987 -7.575 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.753 -4.350 -5.790 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.301 -4.647 -7.428 1.00 0.00 H new ATOM 0 HG2 LYS A 50 12.389 -2.161 -6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 50 12.829 -3.596 -5.367 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.934 -4.582 -7.209 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.101 -3.575 -8.376 1.00 0.00 H new ATOM 0 HE2 LYS A 50 14.329 -1.588 -7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.108 -2.535 -6.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.548 -2.245 -8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 16.159 -3.887 -8.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.404 -2.968 -9.265 1.00 0.00 H new ATOM 774 N LEU A 51 9.990 -3.711 -9.481 1.00 0.00 N ATOM 775 CA LEU A 51 9.348 -4.223 -10.708 1.00 0.00 C ATOM 776 C LEU A 51 8.164 -5.156 -10.417 1.00 0.00 C ATOM 777 O LEU A 51 7.100 -5.018 -11.024 1.00 0.00 O ATOM 778 CB LEU A 51 10.343 -4.958 -11.641 1.00 0.00 C ATOM 779 CG LEU A 51 11.834 -5.002 -11.246 1.00 0.00 C ATOM 780 CD1 LEU A 51 12.432 -3.604 -11.152 1.00 0.00 C ATOM 781 CD2 LEU A 51 12.039 -5.783 -9.953 1.00 0.00 C ATOM 0 H LEU A 51 10.994 -3.561 -9.580 1.00 0.00 H new ATOM 0 HA LEU A 51 8.977 -3.332 -11.215 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.999 -5.987 -11.747 1.00 0.00 H new ATOM 0 HB3 LEU A 51 10.275 -4.496 -12.626 1.00 0.00 H new ATOM 0 HG LEU A 51 12.366 -5.528 -12.039 1.00 0.00 H new ATOM 0 HD11 LEU A 51 13.483 -3.676 -10.872 1.00 0.00 H new ATOM 0 HD12 LEU A 51 12.347 -3.106 -12.118 1.00 0.00 H new ATOM 0 HD13 LEU A 51 11.894 -3.028 -10.399 1.00 0.00 H new ATOM 0 HD21 LEU A 51 13.099 -5.797 -9.700 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.480 -5.306 -9.148 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.684 -6.805 -10.085 1.00 0.00 H new ATOM 793 N GLY A 52 8.345 -6.105 -9.505 1.00 0.00 N ATOM 794 CA GLY A 52 7.266 -7.016 -9.173 1.00 0.00 C ATOM 795 C GLY A 52 7.242 -7.396 -7.703 1.00 0.00 C ATOM 796 O GLY A 52 6.659 -8.415 -7.335 1.00 0.00 O ATOM 0 H GLY A 52 9.214 -6.259 -8.993 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.314 -6.556 -9.439 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.363 -7.920 -9.775 1.00 0.00 H new ATOM 800 N ARG A 53 7.843 -6.568 -6.855 1.00 0.00 N ATOM 801 CA ARG A 53 7.869 -6.842 -5.417 1.00 0.00 C ATOM 802 C ARG A 53 7.688 -5.565 -4.611 1.00 0.00 C ATOM 803 O ARG A 53 8.412 -4.593 -4.803 1.00 0.00 O ATOM 804 CB ARG A 53 9.182 -7.521 -5.007 1.00 0.00 C ATOM 805 CG ARG A 53 10.219 -7.592 -6.113 1.00 0.00 C ATOM 806 CD ARG A 53 11.366 -8.506 -5.734 1.00 0.00 C ATOM 807 NE ARG A 53 11.506 -9.608 -6.676 1.00 0.00 N ATOM 808 CZ ARG A 53 12.079 -10.774 -6.380 1.00 0.00 C ATOM 809 NH1 ARG A 53 12.583 -10.984 -5.167 1.00 0.00 N ATOM 810 NH2 ARG A 53 12.144 -11.731 -7.298 1.00 0.00 N ATOM 0 H ARG A 53 8.316 -5.708 -7.132 1.00 0.00 H new ATOM 0 HA ARG A 53 7.039 -7.516 -5.204 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.607 -6.982 -4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.963 -8.532 -4.664 1.00 0.00 H new ATOM 0 HG2 ARG A 53 9.752 -7.952 -7.030 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.601 -6.593 -6.321 1.00 0.00 H new ATOM 0 HD2 ARG A 53 12.293 -7.934 -5.702 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.201 -8.902 -4.732 1.00 0.00 H new ATOM 0 HE ARG A 53 11.143 -9.479 -7.621 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.532 -10.251 -4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 53 13.021 -11.878 -4.944 1.00 0.00 H new ATOM 0 HH21 ARG A 53 11.756 -11.573 -8.228 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.582 -12.624 -7.073 1.00 0.00 H new ATOM 824 N LYS A 54 6.729 -5.578 -3.698 1.00 0.00 N ATOM 825 CA LYS A 54 6.458 -4.424 -2.847 1.00 0.00 C ATOM 826 C LYS A 54 7.470 -4.335 -1.707 1.00 0.00 C ATOM 827 O LYS A 54 7.556 -5.235 -0.871 1.00 0.00 O ATOM 828 CB LYS A 54 5.040 -4.502 -2.269 1.00 0.00 C ATOM 829 CG LYS A 54 4.127 -5.484 -2.989 1.00 0.00 C ATOM 830 CD LYS A 54 3.151 -6.137 -2.027 1.00 0.00 C ATOM 831 CE LYS A 54 2.900 -7.596 -2.380 1.00 0.00 C ATOM 832 NZ LYS A 54 3.023 -8.487 -1.197 1.00 0.00 N ATOM 0 H LYS A 54 6.121 -6.379 -3.525 1.00 0.00 H new ATOM 0 HA LYS A 54 6.545 -3.530 -3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.103 -4.785 -1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 54 4.589 -3.510 -2.306 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.576 -4.964 -3.772 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.728 -6.251 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.542 -6.071 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.207 -5.592 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.903 -7.698 -2.808 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.609 -7.910 -3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.589 -9.408 -1.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.028 -8.623 -0.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.538 -8.055 -0.385 1.00 0.00 H new ATOM 846 N LEU A 55 8.237 -3.254 -1.691 1.00 0.00 N ATOM 847 CA LEU A 55 9.229 -3.016 -0.651 1.00 0.00 C ATOM 848 C LEU A 55 9.598 -1.539 -0.636 1.00 0.00 C ATOM 849 O LEU A 55 9.401 -0.847 -1.633 1.00 0.00 O ATOM 850 CB LEU A 55 10.469 -3.893 -0.873 1.00 0.00 C ATOM 851 CG LEU A 55 11.603 -3.262 -1.679 1.00 0.00 C ATOM 852 CD1 LEU A 55 12.851 -4.121 -1.588 1.00 0.00 C ATOM 853 CD2 LEU A 55 11.193 -3.078 -3.132 1.00 0.00 C ATOM 0 H LEU A 55 8.190 -2.519 -2.396 1.00 0.00 H new ATOM 0 HA LEU A 55 8.808 -3.285 0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 55 10.862 -4.185 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 55 10.157 -4.807 -1.378 1.00 0.00 H new ATOM 0 HG LEU A 55 11.820 -2.280 -1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 55 13.652 -3.661 -2.166 1.00 0.00 H new ATOM 0 HD12 LEU A 55 13.159 -4.206 -0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 55 12.640 -5.113 -1.986 1.00 0.00 H new ATOM 0 HD21 LEU A 55 12.015 -2.627 -3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 55 10.949 -4.047 -3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 55 10.320 -2.427 -3.184 1.00 0.00 H new ATOM 865 N CYS A 56 10.089 -1.041 0.488 1.00 0.00 N ATOM 866 CA CYS A 56 10.396 0.378 0.598 1.00 0.00 C ATOM 867 C CYS A 56 11.737 0.708 -0.029 1.00 0.00 C ATOM 868 O CYS A 56 12.443 -0.161 -0.527 1.00 0.00 O ATOM 869 CB CYS A 56 10.389 0.847 2.053 1.00 0.00 C ATOM 870 SG CYS A 56 11.712 0.140 3.084 1.00 0.00 S ATOM 0 H CYS A 56 10.282 -1.589 1.327 1.00 0.00 H new ATOM 0 HA CYS A 56 9.612 0.906 0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 56 10.474 1.934 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.426 0.595 2.498 1.00 0.00 H new ATOM 0 HG CYS A 56 11.629 -1.157 3.067 1.00 0.00 H new ATOM 875 N ARG A 57 12.117 1.960 0.111 1.00 0.00 N ATOM 876 CA ARG A 57 13.407 2.427 -0.368 1.00 0.00 C ATOM 877 C ARG A 57 14.481 2.183 0.687 1.00 0.00 C ATOM 878 O ARG A 57 15.668 2.351 0.430 1.00 0.00 O ATOM 879 CB ARG A 57 13.329 3.919 -0.715 1.00 0.00 C ATOM 880 CG ARG A 57 14.301 4.352 -1.802 1.00 0.00 C ATOM 881 CD ARG A 57 13.814 3.934 -3.181 1.00 0.00 C ATOM 882 NE ARG A 57 14.855 4.093 -4.193 1.00 0.00 N ATOM 883 CZ ARG A 57 14.836 3.512 -5.391 1.00 0.00 C ATOM 884 NH1 ARG A 57 13.749 2.887 -5.824 1.00 0.00 N ATOM 885 NH2 ARG A 57 15.899 3.606 -6.178 1.00 0.00 N ATOM 0 H ARG A 57 11.548 2.680 0.556 1.00 0.00 H new ATOM 0 HA ARG A 57 13.672 1.871 -1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 57 12.314 4.155 -1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 57 13.523 4.502 0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 57 14.425 5.434 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 57 15.281 3.913 -1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.490 2.894 -3.153 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.945 4.531 -3.456 1.00 0.00 H new ATOM 0 HE ARG A 57 15.651 4.690 -3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 57 12.916 2.848 -5.237 1.00 0.00 H new ATOM 0 HH12 ARG A 57 13.747 2.446 -6.744 1.00 0.00 H new ATOM 0 HH21 ARG A 57 16.722 4.120 -5.864 1.00 0.00 H new ATOM 0 HH22 ARG A 57 15.894 3.164 -7.097 1.00 0.00 H new ATOM 899 N ARG A 58 14.049 1.821 1.889 1.00 0.00 N ATOM 900 CA ARG A 58 14.965 1.632 3.002 1.00 0.00 C ATOM 901 C ARG A 58 15.412 0.179 3.112 1.00 0.00 C ATOM 902 O ARG A 58 16.583 -0.106 3.365 1.00 0.00 O ATOM 903 CB ARG A 58 14.321 2.086 4.308 1.00 0.00 C ATOM 904 CG ARG A 58 13.900 3.541 4.282 1.00 0.00 C ATOM 905 CD ARG A 58 12.506 3.691 3.717 1.00 0.00 C ATOM 906 NE ARG A 58 11.538 4.127 4.726 1.00 0.00 N ATOM 907 CZ ARG A 58 10.718 3.306 5.387 1.00 0.00 C ATOM 908 NH1 ARG A 58 10.690 2.010 5.105 1.00 0.00 N ATOM 909 NH2 ARG A 58 9.905 3.795 6.311 1.00 0.00 N ATOM 0 H ARG A 58 13.069 1.653 2.116 1.00 0.00 H new ATOM 0 HA ARG A 58 15.847 2.243 2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.450 1.464 4.513 1.00 0.00 H new ATOM 0 HB3 ARG A 58 15.023 1.931 5.127 1.00 0.00 H new ATOM 0 HG2 ARG A 58 13.933 3.951 5.291 1.00 0.00 H new ATOM 0 HG3 ARG A 58 14.604 4.116 3.681 1.00 0.00 H new ATOM 0 HD2 ARG A 58 12.524 4.412 2.899 1.00 0.00 H new ATOM 0 HD3 ARG A 58 12.183 2.739 3.296 1.00 0.00 H new ATOM 0 HE ARG A 58 11.487 5.123 4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.298 1.633 4.378 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.060 1.391 5.615 1.00 0.00 H new ATOM 0 HH21 ARG A 58 9.907 4.794 6.515 1.00 0.00 H new ATOM 0 HH22 ARG A 58 9.277 3.172 6.819 1.00 0.00 H new ATOM 923 N ASP A 59 14.484 -0.744 2.910 1.00 0.00 N ATOM 924 CA ASP A 59 14.812 -2.160 2.984 1.00 0.00 C ATOM 925 C ASP A 59 15.300 -2.661 1.633 1.00 0.00 C ATOM 926 O ASP A 59 16.151 -3.545 1.573 1.00 0.00 O ATOM 927 CB ASP A 59 13.642 -2.989 3.555 1.00 0.00 C ATOM 928 CG ASP A 59 12.615 -3.500 2.551 1.00 0.00 C ATOM 929 OD1 ASP A 59 12.984 -4.336 1.690 1.00 0.00 O ATOM 930 OD2 ASP A 59 11.404 -3.158 2.678 1.00 0.00 O ATOM 0 H ASP A 59 13.508 -0.542 2.696 1.00 0.00 H new ATOM 0 HA ASP A 59 15.633 -2.292 3.689 1.00 0.00 H new ATOM 0 HB2 ASP A 59 14.058 -3.847 4.084 1.00 0.00 H new ATOM 0 HB3 ASP A 59 13.122 -2.380 4.295 1.00 0.00 H new ATOM 935 N TYR A 60 14.990 -1.894 0.594 1.00 0.00 N ATOM 936 CA TYR A 60 15.613 -2.093 -0.709 1.00 0.00 C ATOM 937 C TYR A 60 17.062 -1.628 -0.642 1.00 0.00 C ATOM 938 O TYR A 60 17.943 -2.163 -1.317 1.00 0.00 O ATOM 939 CB TYR A 60 14.845 -1.312 -1.788 1.00 0.00 C ATOM 940 CG TYR A 60 15.719 -0.566 -2.780 1.00 0.00 C ATOM 941 CD1 TYR A 60 16.136 0.741 -2.536 1.00 0.00 C ATOM 942 CD2 TYR A 60 16.124 -1.174 -3.960 1.00 0.00 C ATOM 943 CE1 TYR A 60 16.933 1.412 -3.444 1.00 0.00 C ATOM 944 CE2 TYR A 60 16.917 -0.508 -4.869 1.00 0.00 C ATOM 945 CZ TYR A 60 17.319 0.782 -4.608 1.00 0.00 C ATOM 946 OH TYR A 60 18.110 1.441 -5.520 1.00 0.00 O ATOM 0 H TYR A 60 14.314 -1.131 0.628 1.00 0.00 H new ATOM 0 HA TYR A 60 15.586 -3.151 -0.972 1.00 0.00 H new ATOM 0 HB2 TYR A 60 14.210 -2.008 -2.337 1.00 0.00 H new ATOM 0 HB3 TYR A 60 14.185 -0.597 -1.298 1.00 0.00 H new ATOM 0 HD1 TYR A 60 15.832 1.236 -1.625 1.00 0.00 H new ATOM 0 HD2 TYR A 60 15.812 -2.187 -4.169 1.00 0.00 H new ATOM 0 HE1 TYR A 60 17.252 2.424 -3.243 1.00 0.00 H new ATOM 0 HE2 TYR A 60 17.222 -0.996 -5.783 1.00 0.00 H new ATOM 0 HH TYR A 60 18.290 0.852 -6.283 1.00 0.00 H new ATOM 1420 N LEU A 96 0.913 6.282 -5.893 1.00 0.00 N ATOM 1421 CA LEU A 96 0.054 5.194 -6.343 1.00 0.00 C ATOM 1422 C LEU A 96 -0.508 4.362 -5.194 1.00 0.00 C ATOM 1423 O LEU A 96 -0.516 3.130 -5.266 1.00 0.00 O ATOM 1424 CB LEU A 96 0.809 4.281 -7.312 1.00 0.00 C ATOM 1425 CG LEU A 96 1.743 4.988 -8.290 1.00 0.00 C ATOM 1426 CD1 LEU A 96 3.037 4.208 -8.441 1.00 0.00 C ATOM 1427 CD2 LEU A 96 1.063 5.172 -9.636 1.00 0.00 C ATOM 0 HA LEU A 96 -0.790 5.661 -6.850 1.00 0.00 H new ATOM 0 HB2 LEU A 96 1.393 3.567 -6.731 1.00 0.00 H new ATOM 0 HB3 LEU A 96 0.081 3.706 -7.884 1.00 0.00 H new ATOM 0 HG LEU A 96 1.982 5.975 -7.893 1.00 0.00 H new ATOM 0 HD11 LEU A 96 3.693 4.724 -9.142 1.00 0.00 H new ATOM 0 HD12 LEU A 96 3.530 4.130 -7.472 1.00 0.00 H new ATOM 0 HD13 LEU A 96 2.818 3.209 -8.818 1.00 0.00 H new ATOM 0 HD21 LEU A 96 1.743 5.678 -10.321 1.00 0.00 H new ATOM 0 HD22 LEU A 96 0.795 4.198 -10.044 1.00 0.00 H new ATOM 0 HD23 LEU A 96 0.162 5.773 -9.510 1.00 0.00 H new ATOM 1439 N ILE A 97 -1.171 5.018 -4.249 1.00 0.00 N ATOM 1440 CA ILE A 97 -1.942 4.289 -3.246 1.00 0.00 C ATOM 1441 C ILE A 97 -3.125 5.096 -2.743 1.00 0.00 C ATOM 1442 O ILE A 97 -2.985 6.236 -2.296 1.00 0.00 O ATOM 1443 CB ILE A 97 -1.128 3.836 -2.021 1.00 0.00 C ATOM 1444 CG1 ILE A 97 0.356 4.200 -2.146 1.00 0.00 C ATOM 1445 CG2 ILE A 97 -1.305 2.338 -1.829 1.00 0.00 C ATOM 1446 CD1 ILE A 97 0.717 5.529 -1.517 1.00 0.00 C ATOM 0 H ILE A 97 -1.192 6.033 -4.155 1.00 0.00 H new ATOM 0 HA ILE A 97 -2.277 3.399 -3.778 1.00 0.00 H new ATOM 0 HB ILE A 97 -1.504 4.365 -1.145 1.00 0.00 H new ATOM 0 HG12 ILE A 97 0.953 3.415 -1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 97 0.627 4.223 -3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 97 -0.730 2.012 -0.962 1.00 0.00 H new ATOM 0 HG22 ILE A 97 -2.360 2.114 -1.670 1.00 0.00 H new ATOM 0 HG23 ILE A 97 -0.952 1.813 -2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 97 1.783 5.715 -1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 97 0.148 6.325 -1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 97 0.480 5.505 -0.453 1.00 0.00 H new ATOM 1458 N THR A 98 -4.266 4.440 -2.717 1.00 0.00 N ATOM 1459 CA THR A 98 -5.480 5.012 -2.183 1.00 0.00 C ATOM 1460 C THR A 98 -6.237 3.946 -1.391 1.00 0.00 C ATOM 1461 O THR A 98 -6.276 2.776 -1.790 1.00 0.00 O ATOM 1462 CB THR A 98 -6.357 5.601 -3.320 1.00 0.00 C ATOM 1463 OG1 THR A 98 -6.615 6.985 -3.071 1.00 0.00 O ATOM 1464 CG2 THR A 98 -7.679 4.863 -3.480 1.00 0.00 C ATOM 0 H THR A 98 -4.376 3.489 -3.069 1.00 0.00 H new ATOM 0 HA THR A 98 -5.227 5.833 -1.511 1.00 0.00 H new ATOM 0 HB THR A 98 -5.797 5.481 -4.248 1.00 0.00 H new ATOM 0 HG1 THR A 98 -7.167 7.350 -3.794 1.00 0.00 H new ATOM 0 HG21 THR A 98 -8.253 5.316 -4.288 1.00 0.00 H new ATOM 0 HG22 THR A 98 -7.485 3.816 -3.715 1.00 0.00 H new ATOM 0 HG23 THR A 98 -8.247 4.928 -2.552 1.00 0.00 H new ATOM 1472 N ARG A 99 -6.793 4.335 -0.250 1.00 0.00 N ATOM 1473 CA ARG A 99 -7.570 3.416 0.568 1.00 0.00 C ATOM 1474 C ARG A 99 -9.017 3.449 0.105 1.00 0.00 C ATOM 1475 O ARG A 99 -9.667 4.496 0.145 1.00 0.00 O ATOM 1476 CB ARG A 99 -7.487 3.779 2.056 1.00 0.00 C ATOM 1477 CG ARG A 99 -6.106 4.225 2.510 1.00 0.00 C ATOM 1478 CD ARG A 99 -5.576 3.405 3.686 1.00 0.00 C ATOM 1479 NE ARG A 99 -6.604 2.602 4.356 1.00 0.00 N ATOM 1480 CZ ARG A 99 -7.259 2.979 5.452 1.00 0.00 C ATOM 1481 NH1 ARG A 99 -7.104 4.199 5.952 1.00 0.00 N ATOM 1482 NH2 ARG A 99 -8.069 2.119 6.044 1.00 0.00 N ATOM 0 H ARG A 99 -6.720 5.279 0.128 1.00 0.00 H new ATOM 0 HA ARG A 99 -7.160 2.413 0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 99 -8.201 4.575 2.265 1.00 0.00 H new ATOM 0 HB3 ARG A 99 -7.791 2.915 2.647 1.00 0.00 H new ATOM 0 HG2 ARG A 99 -5.410 4.145 1.675 1.00 0.00 H new ATOM 0 HG3 ARG A 99 -6.144 5.277 2.794 1.00 0.00 H new ATOM 0 HD2 ARG A 99 -4.786 2.744 3.330 1.00 0.00 H new ATOM 0 HD3 ARG A 99 -5.123 4.079 4.413 1.00 0.00 H new ATOM 0 HE ARG A 99 -6.833 1.693 3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 99 -6.477 4.861 5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 99 -7.612 4.474 6.792 1.00 0.00 H new ATOM 0 HH21 ARG A 99 -8.185 1.181 5.660 1.00 0.00 H new ATOM 0 HH22 ARG A 99 -8.578 2.393 6.885 1.00 0.00 H new ATOM 1496 N LEU A 100 -9.479 2.344 -0.444 1.00 0.00 N ATOM 1497 CA LEU A 100 -10.812 2.293 -1.016 1.00 0.00 C ATOM 1498 C LEU A 100 -11.682 1.275 -0.306 1.00 0.00 C ATOM 1499 O LEU A 100 -11.204 0.469 0.490 1.00 0.00 O ATOM 1500 CB LEU A 100 -10.749 1.950 -2.499 1.00 0.00 C ATOM 1501 CG LEU A 100 -11.765 2.673 -3.389 1.00 0.00 C ATOM 1502 CD1 LEU A 100 -12.199 3.993 -2.768 1.00 0.00 C ATOM 1503 CD2 LEU A 100 -11.174 2.909 -4.763 1.00 0.00 C ATOM 0 H LEU A 100 -8.955 1.471 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 100 -11.254 3.281 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 100 -9.747 2.177 -2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 100 -10.894 0.876 -2.612 1.00 0.00 H new ATOM 0 HG LEU A 100 -12.647 2.040 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 100 -12.920 4.483 -3.422 1.00 0.00 H new ATOM 0 HD12 LEU A 100 -12.659 3.805 -1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 100 -11.330 4.638 -2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 100 -11.903 3.423 -5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 100 -10.277 3.521 -4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 100 -10.916 1.952 -5.217 1.00 0.00 H new ATOM 1515 N GLU A 101 -12.933 1.247 -0.711 1.00 0.00 N ATOM 1516 CA GLU A 101 -13.890 0.270 -0.229 1.00 0.00 C ATOM 1517 C GLU A 101 -14.334 -0.607 -1.388 1.00 0.00 C ATOM 1518 O GLU A 101 -14.370 -0.148 -2.533 1.00 0.00 O ATOM 1519 CB GLU A 101 -15.101 0.969 0.398 1.00 0.00 C ATOM 1520 CG GLU A 101 -15.192 2.446 0.051 1.00 0.00 C ATOM 1521 CD GLU A 101 -16.472 3.100 0.531 1.00 0.00 C ATOM 1522 OE1 GLU A 101 -17.387 2.384 0.997 1.00 0.00 O ATOM 1523 OE2 GLU A 101 -16.568 4.345 0.451 1.00 0.00 O ATOM 0 H GLU A 101 -13.319 1.905 -1.388 1.00 0.00 H new ATOM 0 HA GLU A 101 -13.419 -0.347 0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -16.011 0.469 0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -15.053 0.860 1.482 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -14.340 2.967 0.488 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -15.116 2.563 -1.030 1.00 0.00 H new ATOM 1530 N ASN A 102 -14.594 -1.877 -1.105 1.00 0.00 N ATOM 1531 CA ASN A 102 -14.988 -2.828 -2.145 1.00 0.00 C ATOM 1532 C ASN A 102 -16.199 -2.318 -2.914 1.00 0.00 C ATOM 1533 O ASN A 102 -16.130 -2.071 -4.116 1.00 0.00 O ATOM 1534 CB ASN A 102 -15.307 -4.193 -1.534 1.00 0.00 C ATOM 1535 CG ASN A 102 -14.967 -5.336 -2.469 1.00 0.00 C ATOM 1536 OD1 ASN A 102 -15.286 -5.304 -3.657 1.00 0.00 O ATOM 1537 ND2 ASN A 102 -14.324 -6.359 -1.932 1.00 0.00 N ATOM 0 H ASN A 102 -14.540 -2.275 -0.167 1.00 0.00 H new ATOM 0 HA ASN A 102 -14.151 -2.933 -2.835 1.00 0.00 H new ATOM 0 HB2 ASN A 102 -14.752 -4.311 -0.603 1.00 0.00 H new ATOM 0 HB3 ASN A 102 -16.366 -4.237 -1.281 1.00 0.00 H new ATOM 0 HD21 ASN A 102 -14.073 -7.163 -2.508 1.00 0.00 H new ATOM 0 HD22 ASN A 102 -14.079 -6.344 -0.942 1.00 0.00 H new ATOM 1544 N THR A 103 -17.276 -2.067 -2.191 1.00 0.00 N ATOM 1545 CA THR A 103 -18.464 -1.492 -2.772 1.00 0.00 C ATOM 1546 C THR A 103 -18.820 -0.217 -1.998 1.00 0.00 C ATOM 1547 O THR A 103 -17.950 0.615 -1.742 1.00 0.00 O ATOM 1548 CB THR A 103 -19.625 -2.530 -2.783 1.00 0.00 C ATOM 1549 OG1 THR A 103 -20.856 -1.935 -3.222 1.00 0.00 O ATOM 1550 CG2 THR A 103 -19.813 -3.163 -1.407 1.00 0.00 C ATOM 0 H THR A 103 -17.346 -2.257 -1.191 1.00 0.00 H new ATOM 0 HA THR A 103 -18.286 -1.222 -3.813 1.00 0.00 H new ATOM 0 HB THR A 103 -19.349 -3.312 -3.491 1.00 0.00 H new ATOM 0 HG1 THR A 103 -21.565 -2.611 -3.220 1.00 0.00 H new ATOM 0 HG21 THR A 103 -20.630 -3.883 -1.446 1.00 0.00 H new ATOM 0 HG22 THR A 103 -18.895 -3.672 -1.112 1.00 0.00 H new ATOM 0 HG23 THR A 103 -20.048 -2.387 -0.679 1.00 0.00 H new