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 102 ASN : amide:sc= -0.96 K(o=-0.86,f=-2.7!) USER MOD Set 1.2: A 103 THR OG1 : rot 180:sc= 0.0986 USER MOD Set 2.1: A 50 LYS NZ :NH3+ 161:sc= 0.0151 (180deg=0) USER MOD Set 2.2: A 60 TYR OH : rot 180:sc= 0.0147 USER MOD Set 3.1: A 33 CYS SG : rot -113:sc= 0.129 USER MOD Set 3.2: A 36 CYS SG : rot 180:sc= 0.116 USER MOD Set 3.3: A 56 CYS SG : rot -157:sc= -4.25! USER MOD Set 4.1: A 6 CYS SG : rot -170:sc= 2.19 USER MOD Set 4.2: A 9 CYS SG : rot -49:sc= -0.316! USER MOD Set 4.3: A 11 GLN : amide:sc= 1.25 K(o=3,f=1.1) USER MOD Set 4.4: A 27 HIS : no HD1:sc= -0.339 K(o=3,f=2.1) USER MOD Set 4.5: A 30 CYS SG : rot 129:sc= 0.172 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.7!) USER MOD Single : A 12 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.012) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.877 K(o=-0.88,f=-0.17) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -176:sc= 1.28 (180deg=1.2) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -16.551 -7.787 -5.681 1.00 0.00 N ATOM 22 CA LEU A 3 -15.891 -6.512 -5.903 1.00 0.00 C ATOM 23 C LEU A 3 -14.540 -6.736 -6.561 1.00 0.00 C ATOM 24 O LEU A 3 -14.398 -7.601 -7.430 1.00 0.00 O ATOM 25 CB LEU A 3 -15.726 -5.763 -4.580 1.00 0.00 C ATOM 26 CG LEU A 3 -17.019 -5.534 -3.801 1.00 0.00 C ATOM 27 CD1 LEU A 3 -16.959 -6.230 -2.450 1.00 0.00 C ATOM 28 CD2 LEU A 3 -17.274 -4.048 -3.627 1.00 0.00 C ATOM 0 HA LEU A 3 -16.507 -5.905 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.033 -6.320 -3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.266 -4.796 -4.783 1.00 0.00 H new ATOM 0 HG LEU A 3 -17.846 -5.962 -4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.889 -6.056 -1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.821 -7.301 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.124 -5.833 -1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.199 -3.900 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.445 -3.598 -3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.361 -3.577 -4.606 1.00 0.00 H new ATOM 40 N LEU A 4 -13.558 -5.943 -6.166 1.00 0.00 N ATOM 41 CA LEU A 4 -12.226 -6.032 -6.714 1.00 0.00 C ATOM 42 C LEU A 4 -11.541 -7.322 -6.281 1.00 0.00 C ATOM 43 O LEU A 4 -11.897 -7.915 -5.263 1.00 0.00 O ATOM 44 CB LEU A 4 -11.418 -4.850 -6.243 1.00 0.00 C ATOM 45 CG LEU A 4 -12.043 -3.486 -6.506 1.00 0.00 C ATOM 46 CD1 LEU A 4 -12.902 -3.474 -7.761 1.00 0.00 C ATOM 47 CD2 LEU A 4 -12.828 -3.002 -5.298 1.00 0.00 C ATOM 0 H LEU A 4 -13.668 -5.220 -5.455 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.296 -6.031 -7.802 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.247 -4.952 -5.171 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.442 -4.883 -6.726 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.222 -2.790 -6.680 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.324 -2.479 -7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.289 -3.735 -8.624 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.709 -4.199 -7.656 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.263 -2.026 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.624 -3.712 -5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.161 -2.920 -4.440 1.00 0.00 H new ATOM 59 N THR A 5 -10.476 -7.671 -6.971 1.00 0.00 N ATOM 60 CA THR A 5 -9.643 -8.786 -6.571 1.00 0.00 C ATOM 61 C THR A 5 -8.217 -8.302 -6.368 1.00 0.00 C ATOM 62 O THR A 5 -7.723 -7.481 -7.136 1.00 0.00 O ATOM 63 CB THR A 5 -9.671 -9.923 -7.605 1.00 0.00 C ATOM 64 OG1 THR A 5 -10.345 -9.496 -8.799 1.00 0.00 O ATOM 65 CG2 THR A 5 -10.381 -11.134 -7.035 1.00 0.00 C ATOM 0 H THR A 5 -10.165 -7.195 -7.818 1.00 0.00 H new ATOM 0 HA THR A 5 -10.038 -9.186 -5.637 1.00 0.00 H new ATOM 0 HB THR A 5 -8.642 -10.189 -7.848 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.354 -10.229 -9.449 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.394 -11.932 -7.778 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.856 -11.477 -6.143 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.405 -10.866 -6.773 1.00 0.00 H new ATOM 73 N CYS A 6 -7.621 -8.696 -5.259 1.00 0.00 N ATOM 74 CA CYS A 6 -6.308 -8.203 -4.888 1.00 0.00 C ATOM 75 C CYS A 6 -5.224 -9.069 -5.515 1.00 0.00 C ATOM 76 O CYS A 6 -5.335 -10.293 -5.541 1.00 0.00 O ATOM 77 CB CYS A 6 -6.202 -8.156 -3.357 1.00 0.00 C ATOM 78 SG CYS A 6 -4.609 -8.664 -2.633 1.00 0.00 S ATOM 0 H CYS A 6 -8.026 -9.358 -4.597 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.165 -7.191 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.414 -7.138 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.983 -8.793 -2.942 1.00 0.00 H new ATOM 0 HG CYS A 6 -4.734 -8.775 -1.344 1.00 0.00 H new ATOM 83 N GLY A 7 -4.223 -8.423 -6.095 1.00 0.00 N ATOM 84 CA GLY A 7 -3.162 -9.143 -6.771 1.00 0.00 C ATOM 85 C GLY A 7 -2.190 -9.779 -5.800 1.00 0.00 C ATOM 86 O GLY A 7 -1.280 -10.508 -6.202 1.00 0.00 O ATOM 0 H GLY A 7 -4.126 -7.408 -6.110 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.597 -9.916 -7.405 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.622 -8.459 -7.426 1.00 0.00 H new ATOM 90 N GLY A 8 -2.389 -9.511 -4.520 1.00 0.00 N ATOM 91 CA GLY A 8 -1.531 -10.071 -3.505 1.00 0.00 C ATOM 92 C GLY A 8 -1.960 -11.462 -3.089 1.00 0.00 C ATOM 93 O GLY A 8 -1.169 -12.401 -3.139 1.00 0.00 O ATOM 0 H GLY A 8 -3.135 -8.912 -4.167 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.507 -10.106 -3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.531 -9.418 -2.632 1.00 0.00 H new ATOM 97 N CYS A 9 -3.211 -11.599 -2.676 1.00 0.00 N ATOM 98 CA CYS A 9 -3.711 -12.887 -2.219 1.00 0.00 C ATOM 99 C CYS A 9 -4.689 -13.495 -3.220 1.00 0.00 C ATOM 100 O CYS A 9 -4.869 -14.714 -3.261 1.00 0.00 O ATOM 101 CB CYS A 9 -4.381 -12.730 -0.855 1.00 0.00 C ATOM 102 SG CYS A 9 -5.846 -11.652 -0.863 1.00 0.00 S ATOM 0 H CYS A 9 -3.893 -10.841 -2.648 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.863 -13.566 -2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.671 -13.715 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.653 -12.330 -0.149 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.560 -10.536 -1.464 1.00 0.00 H new ATOM 107 N GLN A 10 -5.342 -12.628 -3.991 1.00 0.00 N ATOM 108 CA GLN A 10 -6.327 -13.040 -4.990 1.00 0.00 C ATOM 109 C GLN A 10 -7.564 -13.660 -4.338 1.00 0.00 C ATOM 110 O GLN A 10 -8.334 -14.364 -4.990 1.00 0.00 O ATOM 111 CB GLN A 10 -5.703 -14.013 -5.999 1.00 0.00 C ATOM 112 CG GLN A 10 -5.510 -13.409 -7.379 1.00 0.00 C ATOM 113 CD GLN A 10 -6.817 -12.963 -8.002 1.00 0.00 C ATOM 114 OE1 GLN A 10 -7.124 -11.772 -8.050 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.599 -13.915 -8.480 1.00 0.00 N ATOM 0 H GLN A 10 -5.203 -11.619 -3.941 1.00 0.00 H new ATOM 0 HA GLN A 10 -6.648 -12.145 -5.524 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.738 -14.349 -5.619 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.338 -14.895 -6.082 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.835 -12.556 -7.308 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.032 -14.141 -8.030 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.309 -14.891 -8.421 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.493 -13.674 -8.908 1.00 0.00 H new ATOM 124 N GLN A 11 -7.783 -13.352 -3.063 1.00 0.00 N ATOM 125 CA GLN A 11 -8.938 -13.876 -2.345 1.00 0.00 C ATOM 126 C GLN A 11 -10.128 -12.918 -2.442 1.00 0.00 C ATOM 127 O GLN A 11 -11.134 -13.093 -1.747 1.00 0.00 O ATOM 128 CB GLN A 11 -8.574 -14.147 -0.878 1.00 0.00 C ATOM 129 CG GLN A 11 -8.742 -12.946 0.038 1.00 0.00 C ATOM 130 CD GLN A 11 -8.231 -13.203 1.440 1.00 0.00 C ATOM 131 OE1 GLN A 11 -8.986 -13.617 2.323 1.00 0.00 O ATOM 132 NE2 GLN A 11 -6.952 -12.952 1.653 1.00 0.00 N ATOM 0 H GLN A 11 -7.179 -12.745 -2.509 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.231 -14.817 -2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.194 -14.963 -0.506 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.539 -14.485 -0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.212 -12.094 -0.387 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.797 -12.675 0.084 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.366 -12.611 0.891 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.551 -13.100 2.579 1.00 0.00 H new ATOM 141 N ASN A 12 -10.002 -11.918 -3.322 1.00 0.00 N ATOM 142 CA ASN A 12 -11.049 -10.914 -3.546 1.00 0.00 C ATOM 143 C ASN A 12 -11.105 -9.917 -2.386 1.00 0.00 C ATOM 144 O ASN A 12 -10.889 -10.276 -1.228 1.00 0.00 O ATOM 145 CB ASN A 12 -12.418 -11.586 -3.778 1.00 0.00 C ATOM 146 CG ASN A 12 -13.601 -10.757 -3.302 1.00 0.00 C ATOM 147 OD1 ASN A 12 -14.199 -10.007 -4.072 1.00 0.00 O ATOM 148 ND2 ASN A 12 -13.952 -10.897 -2.034 1.00 0.00 N ATOM 0 H ASN A 12 -9.172 -11.782 -3.899 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.799 -10.358 -4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -12.535 -11.791 -4.842 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.431 -12.548 -3.265 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.744 -10.372 -1.663 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -13.430 -11.529 -1.427 1.00 0.00 H new ATOM 155 N ILE A 13 -11.329 -8.656 -2.714 1.00 0.00 N ATOM 156 CA ILE A 13 -11.370 -7.598 -1.723 1.00 0.00 C ATOM 157 C ILE A 13 -12.809 -7.288 -1.322 1.00 0.00 C ATOM 158 O ILE A 13 -13.593 -6.776 -2.123 1.00 0.00 O ATOM 159 CB ILE A 13 -10.694 -6.324 -2.259 1.00 0.00 C ATOM 160 CG1 ILE A 13 -9.393 -6.682 -2.974 1.00 0.00 C ATOM 161 CG2 ILE A 13 -10.429 -5.336 -1.136 1.00 0.00 C ATOM 162 CD1 ILE A 13 -9.031 -5.732 -4.091 1.00 0.00 C ATOM 0 H ILE A 13 -11.487 -8.339 -3.671 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.826 -7.943 -0.844 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.369 -5.850 -2.971 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.582 -6.698 -2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.478 -7.690 -3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.951 -4.444 -1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -11.372 -5.060 -0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.774 -5.794 -0.395 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.096 -6.051 -4.551 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.823 -5.733 -4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.913 -4.726 -3.689 1.00 0.00 H new ATOM 174 N GLY A 14 -13.161 -7.641 -0.095 1.00 0.00 N ATOM 175 CA GLY A 14 -14.509 -7.414 0.392 1.00 0.00 C ATOM 176 C GLY A 14 -14.527 -6.479 1.580 1.00 0.00 C ATOM 177 O GLY A 14 -15.477 -6.463 2.363 1.00 0.00 O ATOM 0 H GLY A 14 -12.534 -8.083 0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -15.119 -6.996 -0.409 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -14.959 -8.366 0.672 1.00 0.00 H new ATOM 181 N ASP A 15 -13.443 -5.741 1.739 1.00 0.00 N ATOM 182 CA ASP A 15 -13.276 -4.830 2.870 1.00 0.00 C ATOM 183 C ASP A 15 -14.083 -3.552 2.681 1.00 0.00 C ATOM 184 O ASP A 15 -14.780 -3.383 1.681 1.00 0.00 O ATOM 185 CB ASP A 15 -11.805 -4.460 3.043 1.00 0.00 C ATOM 186 CG ASP A 15 -11.046 -5.436 3.915 1.00 0.00 C ATOM 187 OD1 ASP A 15 -11.671 -6.070 4.793 1.00 0.00 O ATOM 188 OD2 ASP A 15 -9.816 -5.562 3.737 1.00 0.00 O ATOM 0 H ASP A 15 -12.653 -5.752 1.093 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.638 -5.349 3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.331 -4.413 2.063 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.736 -3.463 3.479 1.00 0.00 H new ATOM 193 N ARG A 16 -13.880 -2.604 3.583 1.00 0.00 N ATOM 194 CA ARG A 16 -14.470 -1.283 3.443 1.00 0.00 C ATOM 195 C ARG A 16 -13.426 -0.323 2.893 1.00 0.00 C ATOM 196 O ARG A 16 -13.753 0.708 2.306 1.00 0.00 O ATOM 197 CB ARG A 16 -15.005 -0.761 4.790 1.00 0.00 C ATOM 198 CG ARG A 16 -13.990 0.046 5.589 1.00 0.00 C ATOM 199 CD ARG A 16 -14.101 -0.212 7.083 1.00 0.00 C ATOM 200 NE ARG A 16 -13.395 -1.427 7.482 1.00 0.00 N ATOM 201 CZ ARG A 16 -13.886 -2.337 8.326 1.00 0.00 C ATOM 202 NH1 ARG A 16 -15.088 -2.171 8.867 1.00 0.00 N ATOM 203 NH2 ARG A 16 -13.175 -3.423 8.620 1.00 0.00 N ATOM 0 H ARG A 16 -13.310 -2.726 4.420 1.00 0.00 H new ATOM 0 HA ARG A 16 -15.312 -1.352 2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -15.882 -0.141 4.605 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.335 -1.608 5.391 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.984 -0.204 5.252 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -14.137 1.108 5.393 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -13.695 0.639 7.629 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -15.152 -0.296 7.359 1.00 0.00 H new ATOM 0 HE ARG A 16 -12.467 -1.590 7.091 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -15.641 -1.345 8.638 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -15.458 -2.870 9.511 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.255 -3.560 8.200 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.550 -4.119 9.265 1.00 0.00 H new ATOM 217 N TYR A 17 -12.163 -0.661 3.118 1.00 0.00 N ATOM 218 CA TYR A 17 -11.061 0.199 2.732 1.00 0.00 C ATOM 219 C TYR A 17 -9.923 -0.667 2.205 1.00 0.00 C ATOM 220 O TYR A 17 -9.736 -1.792 2.673 1.00 0.00 O ATOM 221 CB TYR A 17 -10.606 0.999 3.957 1.00 0.00 C ATOM 222 CG TYR A 17 -10.371 2.468 3.695 1.00 0.00 C ATOM 223 CD1 TYR A 17 -11.443 3.319 3.449 1.00 0.00 C ATOM 224 CD2 TYR A 17 -9.096 3.012 3.729 1.00 0.00 C ATOM 225 CE1 TYR A 17 -11.248 4.666 3.229 1.00 0.00 C ATOM 226 CE2 TYR A 17 -8.893 4.362 3.512 1.00 0.00 C ATOM 227 CZ TYR A 17 -9.973 5.186 3.265 1.00 0.00 C ATOM 228 OH TYR A 17 -9.774 6.533 3.044 1.00 0.00 O ATOM 0 H TYR A 17 -11.879 -1.531 3.569 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.369 0.893 1.950 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.357 0.898 4.740 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.685 0.560 4.340 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.446 2.918 3.430 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.249 2.372 3.928 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.091 5.311 3.029 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.894 4.771 3.536 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.817 6.737 3.105 1.00 0.00 H new ATOM 238 N PHE A 18 -9.224 -0.196 1.183 1.00 0.00 N ATOM 239 CA PHE A 18 -8.168 -0.989 0.563 1.00 0.00 C ATOM 240 C PHE A 18 -7.202 -0.114 -0.235 1.00 0.00 C ATOM 241 O PHE A 18 -7.255 1.112 -0.166 1.00 0.00 O ATOM 242 CB PHE A 18 -8.775 -2.085 -0.330 1.00 0.00 C ATOM 243 CG PHE A 18 -9.266 -1.610 -1.671 1.00 0.00 C ATOM 244 CD1 PHE A 18 -10.088 -0.501 -1.782 1.00 0.00 C ATOM 245 CD2 PHE A 18 -8.907 -2.289 -2.824 1.00 0.00 C ATOM 246 CE1 PHE A 18 -10.542 -0.079 -3.014 1.00 0.00 C ATOM 247 CE2 PHE A 18 -9.356 -1.870 -4.058 1.00 0.00 C ATOM 248 CZ PHE A 18 -10.176 -0.764 -4.153 1.00 0.00 C ATOM 0 H PHE A 18 -9.366 0.724 0.766 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.596 -1.464 1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.026 -2.861 -0.488 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -9.606 -2.548 0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.377 0.040 -0.893 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.268 -3.157 -2.755 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.183 0.787 -3.086 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.066 -2.407 -4.949 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.531 -0.435 -5.119 1.00 0.00 H new ATOM 258 N LEU A 19 -6.312 -0.759 -0.976 1.00 0.00 N ATOM 259 CA LEU A 19 -5.319 -0.069 -1.773 1.00 0.00 C ATOM 260 C LEU A 19 -5.403 -0.525 -3.224 1.00 0.00 C ATOM 261 O LEU A 19 -5.525 -1.713 -3.487 1.00 0.00 O ATOM 262 CB LEU A 19 -3.927 -0.388 -1.229 1.00 0.00 C ATOM 263 CG LEU A 19 -3.506 0.398 0.011 1.00 0.00 C ATOM 264 CD1 LEU A 19 -2.504 -0.401 0.830 1.00 0.00 C ATOM 265 CD2 LEU A 19 -2.917 1.739 -0.386 1.00 0.00 C ATOM 0 H LEU A 19 -6.262 -1.776 -1.039 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.504 1.004 -1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.883 -1.452 -0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.198 -0.205 -2.018 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.389 0.577 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.214 0.173 1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.958 -1.341 1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.622 -0.608 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.622 2.286 0.509 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.043 1.580 -1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.662 2.315 -0.935 1.00 0.00 H new ATOM 277 N LYS A 20 -5.240 0.394 -4.162 1.00 0.00 N ATOM 278 CA LYS A 20 -5.143 0.021 -5.574 1.00 0.00 C ATOM 279 C LYS A 20 -4.514 1.160 -6.370 1.00 0.00 C ATOM 280 O LYS A 20 -4.879 2.320 -6.165 1.00 0.00 O ATOM 281 CB LYS A 20 -6.522 -0.363 -6.146 1.00 0.00 C ATOM 282 CG LYS A 20 -6.984 0.471 -7.336 1.00 0.00 C ATOM 283 CD LYS A 20 -8.116 1.414 -6.960 1.00 0.00 C ATOM 284 CE LYS A 20 -9.460 0.700 -6.985 1.00 0.00 C ATOM 285 NZ LYS A 20 -10.304 1.125 -8.129 1.00 0.00 N ATOM 0 H LYS A 20 -5.172 1.395 -3.980 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.503 -0.857 -5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.495 -1.411 -6.445 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.264 -0.277 -5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.144 1.048 -7.723 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.313 -0.190 -8.137 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.937 1.823 -5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.136 2.256 -7.652 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.296 -0.376 -7.038 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.990 0.896 -6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.208 0.612 -8.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.484 2.147 -8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.812 0.914 -9.021 1.00 0.00 H new ATOM 299 N ALA A 21 -3.565 0.831 -7.260 1.00 0.00 N ATOM 300 CA ALA A 21 -2.896 1.849 -8.088 1.00 0.00 C ATOM 301 C ALA A 21 -1.774 1.260 -8.936 1.00 0.00 C ATOM 302 O ALA A 21 -1.561 1.693 -10.066 1.00 0.00 O ATOM 303 CB ALA A 21 -2.318 2.971 -7.230 1.00 0.00 C ATOM 0 H ALA A 21 -3.245 -0.123 -7.425 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.665 2.248 -8.750 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.831 3.706 -7.871 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.121 3.452 -6.671 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.589 2.558 -6.534 1.00 0.00 H new ATOM 309 N ILE A 22 -0.944 0.428 -8.308 1.00 0.00 N ATOM 310 CA ILE A 22 0.292 -0.062 -8.926 1.00 0.00 C ATOM 311 C ILE A 22 0.081 -0.571 -10.352 1.00 0.00 C ATOM 312 O ILE A 22 0.855 -0.243 -11.251 1.00 0.00 O ATOM 313 CB ILE A 22 0.914 -1.198 -8.085 1.00 0.00 C ATOM 314 CG1 ILE A 22 1.243 -0.703 -6.679 1.00 0.00 C ATOM 315 CG2 ILE A 22 2.168 -1.740 -8.749 1.00 0.00 C ATOM 316 CD1 ILE A 22 1.793 -1.783 -5.775 1.00 0.00 C ATOM 0 H ILE A 22 -1.105 0.076 -7.364 1.00 0.00 H new ATOM 0 HA ILE A 22 0.966 0.794 -8.965 1.00 0.00 H new ATOM 0 HB ILE A 22 0.183 -2.003 -8.016 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.969 0.107 -6.748 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.342 -0.286 -6.228 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.587 -2.539 -8.137 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.917 -2.131 -9.735 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.900 -0.939 -8.852 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.005 -1.362 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.060 -2.583 -5.676 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.712 -2.183 -6.204 1.00 0.00 H new ATOM 328 N ASP A 23 -0.960 -1.379 -10.534 1.00 0.00 N ATOM 329 CA ASP A 23 -1.265 -1.999 -11.826 1.00 0.00 C ATOM 330 C ASP A 23 -2.445 -2.950 -11.659 1.00 0.00 C ATOM 331 O ASP A 23 -3.120 -3.304 -12.621 1.00 0.00 O ATOM 332 CB ASP A 23 -0.010 -2.725 -12.373 1.00 0.00 C ATOM 333 CG ASP A 23 -0.266 -4.066 -13.041 1.00 0.00 C ATOM 334 OD1 ASP A 23 -0.883 -4.097 -14.127 1.00 0.00 O ATOM 335 OD2 ASP A 23 0.207 -5.095 -12.505 1.00 0.00 O ATOM 0 H ASP A 23 -1.617 -1.624 -9.793 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.543 -1.236 -12.554 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.483 -2.070 -13.091 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.688 -2.877 -11.549 1.00 0.00 H new ATOM 340 N GLN A 24 -2.792 -3.203 -10.402 1.00 0.00 N ATOM 341 CA GLN A 24 -3.967 -3.993 -10.064 1.00 0.00 C ATOM 342 C GLN A 24 -4.535 -3.511 -8.732 1.00 0.00 C ATOM 343 O GLN A 24 -3.962 -2.612 -8.101 1.00 0.00 O ATOM 344 CB GLN A 24 -3.603 -5.480 -9.980 1.00 0.00 C ATOM 345 CG GLN A 24 -2.584 -5.804 -8.898 1.00 0.00 C ATOM 346 CD GLN A 24 -1.222 -6.141 -9.466 1.00 0.00 C ATOM 347 OE1 GLN A 24 -0.859 -7.305 -9.587 1.00 0.00 O ATOM 348 NE2 GLN A 24 -0.448 -5.122 -9.802 1.00 0.00 N ATOM 0 H GLN A 24 -2.269 -2.868 -9.593 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.720 -3.868 -10.842 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.510 -6.056 -9.796 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.210 -5.803 -10.944 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.492 -4.953 -8.223 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.944 -6.644 -8.304 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.785 -4.166 -9.687 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.486 -5.292 -10.176 1.00 0.00 H new ATOM 357 N TYR A 25 -5.590 -4.164 -8.263 1.00 0.00 N ATOM 358 CA TYR A 25 -6.161 -3.849 -6.959 1.00 0.00 C ATOM 359 C TYR A 25 -5.460 -4.659 -5.878 1.00 0.00 C ATOM 360 O TYR A 25 -4.829 -5.676 -6.171 1.00 0.00 O ATOM 361 CB TYR A 25 -7.665 -4.132 -6.932 1.00 0.00 C ATOM 362 CG TYR A 25 -8.391 -3.745 -8.201 1.00 0.00 C ATOM 363 CD1 TYR A 25 -8.259 -2.475 -8.746 1.00 0.00 C ATOM 364 CD2 TYR A 25 -9.207 -4.657 -8.855 1.00 0.00 C ATOM 365 CE1 TYR A 25 -8.922 -2.125 -9.905 1.00 0.00 C ATOM 366 CE2 TYR A 25 -9.872 -4.315 -10.017 1.00 0.00 C ATOM 367 CZ TYR A 25 -9.725 -3.047 -10.538 1.00 0.00 C ATOM 368 OH TYR A 25 -10.381 -2.699 -11.701 1.00 0.00 O ATOM 0 H TYR A 25 -6.067 -4.913 -8.764 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.013 -2.786 -6.769 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.820 -5.195 -6.748 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.110 -3.595 -6.094 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.627 -1.749 -8.255 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.324 -5.651 -8.449 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.811 -1.132 -10.314 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.503 -5.037 -10.514 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.905 -3.462 -12.022 1.00 0.00 H new ATOM 378 N TRP A 26 -5.480 -4.154 -4.652 1.00 0.00 N ATOM 379 CA TRP A 26 -4.758 -4.790 -3.562 1.00 0.00 C ATOM 380 C TRP A 26 -5.576 -4.834 -2.282 1.00 0.00 C ATOM 381 O TRP A 26 -6.768 -4.535 -2.264 1.00 0.00 O ATOM 382 CB TRP A 26 -3.465 -4.035 -3.262 1.00 0.00 C ATOM 383 CG TRP A 26 -2.523 -3.948 -4.409 1.00 0.00 C ATOM 384 CD1 TRP A 26 -2.378 -2.902 -5.266 1.00 0.00 C ATOM 385 CD2 TRP A 26 -1.584 -4.941 -4.811 1.00 0.00 C ATOM 386 NE1 TRP A 26 -1.392 -3.177 -6.177 1.00 0.00 N ATOM 387 CE2 TRP A 26 -0.894 -4.430 -5.923 1.00 0.00 C ATOM 388 CE3 TRP A 26 -1.262 -6.215 -4.337 1.00 0.00 C ATOM 389 CZ2 TRP A 26 0.104 -5.150 -6.569 1.00 0.00 C ATOM 390 CZ3 TRP A 26 -0.271 -6.930 -4.982 1.00 0.00 C ATOM 391 CH2 TRP A 26 0.400 -6.394 -6.088 1.00 0.00 C ATOM 0 H TRP A 26 -5.987 -3.309 -4.389 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.546 -5.808 -3.888 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.716 -3.025 -2.936 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.959 -4.523 -2.429 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.955 -1.989 -5.233 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.080 -2.553 -6.921 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.777 -6.632 -3.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.627 -4.741 -7.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.010 -7.916 -4.628 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.169 -6.977 -6.572 1.00 0.00 H new ATOM 402 N HIS A 27 -4.860 -5.056 -1.196 1.00 0.00 N ATOM 403 CA HIS A 27 -5.426 -5.033 0.140 1.00 0.00 C ATOM 404 C HIS A 27 -4.641 -4.059 0.999 1.00 0.00 C ATOM 405 O HIS A 27 -3.493 -3.741 0.684 1.00 0.00 O ATOM 406 CB HIS A 27 -5.355 -6.422 0.773 1.00 0.00 C ATOM 407 CG HIS A 27 -6.627 -7.200 0.699 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.660 -8.468 0.183 1.00 0.00 N ATOM 409 CD2 HIS A 27 -7.877 -6.862 1.108 1.00 0.00 C ATOM 410 CE1 HIS A 27 -7.909 -8.880 0.283 1.00 0.00 C ATOM 411 NE2 HIS A 27 -8.690 -7.938 0.840 1.00 0.00 N ATOM 0 H HIS A 27 -3.861 -5.259 -1.216 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.469 -4.724 0.075 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.566 -6.992 0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.068 -6.317 1.819 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.176 -5.927 1.558 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.259 -9.849 -0.041 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.690 -8.008 1.027 1.00 0.00 H new ATOM 419 N GLU A 28 -5.224 -3.652 2.114 1.00 0.00 N ATOM 420 CA GLU A 28 -4.560 -2.772 3.048 1.00 0.00 C ATOM 421 C GLU A 28 -3.405 -3.486 3.741 1.00 0.00 C ATOM 422 O GLU A 28 -2.391 -2.872 4.070 1.00 0.00 O ATOM 423 CB GLU A 28 -5.565 -2.300 4.089 1.00 0.00 C ATOM 424 CG GLU A 28 -6.481 -1.196 3.600 1.00 0.00 C ATOM 425 CD GLU A 28 -7.377 -0.664 4.696 1.00 0.00 C ATOM 426 OE1 GLU A 28 -7.990 -1.475 5.421 1.00 0.00 O ATOM 427 OE2 GLU A 28 -7.456 0.570 4.850 1.00 0.00 O ATOM 0 H GLU A 28 -6.167 -3.923 2.392 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.157 -1.919 2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.171 -3.149 4.406 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.025 -1.948 4.968 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.880 -0.380 3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.096 -1.573 2.782 1.00 0.00 H new ATOM 434 N ASP A 29 -3.632 -4.744 4.101 1.00 0.00 N ATOM 435 CA ASP A 29 -2.671 -5.484 4.905 1.00 0.00 C ATOM 436 C ASP A 29 -1.877 -6.482 4.065 1.00 0.00 C ATOM 437 O ASP A 29 -0.838 -6.990 4.496 1.00 0.00 O ATOM 438 CB ASP A 29 -3.410 -6.175 6.062 1.00 0.00 C ATOM 439 CG ASP A 29 -3.076 -7.648 6.227 1.00 0.00 C ATOM 440 OD1 ASP A 29 -3.706 -8.486 5.540 1.00 0.00 O ATOM 441 OD2 ASP A 29 -2.211 -7.975 7.068 1.00 0.00 O ATOM 0 H ASP A 29 -4.469 -5.269 3.850 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.942 -4.786 5.316 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.174 -5.655 6.990 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.484 -6.074 5.904 1.00 0.00 H new ATOM 446 N CYS A 30 -2.285 -6.650 2.821 1.00 0.00 N ATOM 447 CA CYS A 30 -1.559 -7.512 1.904 1.00 0.00 C ATOM 448 C CYS A 30 -0.253 -6.853 1.473 1.00 0.00 C ATOM 449 O CYS A 30 0.805 -7.481 1.487 1.00 0.00 O ATOM 450 CB CYS A 30 -2.430 -7.856 0.694 1.00 0.00 C ATOM 451 SG CYS A 30 -3.283 -9.462 0.860 1.00 0.00 S ATOM 0 H CYS A 30 -3.111 -6.204 2.423 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.312 -8.441 2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.172 -7.070 0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.808 -7.872 -0.201 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.552 -9.306 0.625 1.00 0.00 H new ATOM 456 N LEU A 31 -0.328 -5.569 1.169 1.00 0.00 N ATOM 457 CA LEU A 31 0.853 -4.794 0.816 1.00 0.00 C ATOM 458 C LEU A 31 1.636 -4.410 2.069 1.00 0.00 C ATOM 459 O LEU A 31 1.173 -3.599 2.868 1.00 0.00 O ATOM 460 CB LEU A 31 0.449 -3.527 0.062 1.00 0.00 C ATOM 461 CG LEU A 31 -0.195 -3.753 -1.303 1.00 0.00 C ATOM 462 CD1 LEU A 31 -0.620 -2.429 -1.910 1.00 0.00 C ATOM 463 CD2 LEU A 31 0.762 -4.478 -2.232 1.00 0.00 C ATOM 0 H LEU A 31 -1.198 -5.037 1.159 1.00 0.00 H new ATOM 0 HA LEU A 31 1.485 -5.410 0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.246 -2.961 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.335 -2.906 -0.072 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.080 -4.375 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.078 -2.605 -2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.341 -1.942 -1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.253 -1.787 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.284 -4.630 -3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.665 -3.881 -2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.025 -5.444 -1.802 1.00 0.00 H new ATOM 475 N SER A 32 2.819 -4.989 2.239 1.00 0.00 N ATOM 476 CA SER A 32 3.660 -4.683 3.388 1.00 0.00 C ATOM 477 C SER A 32 5.158 -4.813 3.054 1.00 0.00 C ATOM 478 O SER A 32 5.695 -4.009 2.289 1.00 0.00 O ATOM 479 CB SER A 32 3.267 -5.573 4.569 1.00 0.00 C ATOM 480 OG SER A 32 2.764 -6.822 4.116 1.00 0.00 O ATOM 0 H SER A 32 3.217 -5.673 1.595 1.00 0.00 H new ATOM 0 HA SER A 32 3.496 -3.642 3.666 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.133 -5.736 5.211 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.512 -5.070 5.174 1.00 0.00 H new ATOM 0 HG SER A 32 2.520 -7.376 4.887 1.00 0.00 H new ATOM 486 N CYS A 33 5.830 -5.796 3.649 1.00 0.00 N ATOM 487 CA CYS A 33 7.263 -5.997 3.451 1.00 0.00 C ATOM 488 C CYS A 33 7.528 -7.044 2.365 1.00 0.00 C ATOM 489 O CYS A 33 7.241 -8.226 2.561 1.00 0.00 O ATOM 490 CB CYS A 33 7.887 -6.454 4.773 1.00 0.00 C ATOM 491 SG CYS A 33 8.799 -5.161 5.677 1.00 0.00 S ATOM 0 H CYS A 33 5.399 -6.472 4.279 1.00 0.00 H new ATOM 0 HA CYS A 33 7.709 -5.056 3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.097 -6.839 5.417 1.00 0.00 H new ATOM 0 HB3 CYS A 33 8.565 -7.283 4.571 1.00 0.00 H new ATOM 0 HG CYS A 33 10.065 -5.454 5.693 1.00 0.00 H new ATOM 496 N ASP A 34 8.097 -6.623 1.233 1.00 0.00 N ATOM 497 CA ASP A 34 8.370 -7.552 0.137 1.00 0.00 C ATOM 498 C ASP A 34 9.803 -8.059 0.186 1.00 0.00 C ATOM 499 O ASP A 34 10.054 -9.246 -0.015 1.00 0.00 O ATOM 500 CB ASP A 34 8.105 -6.895 -1.216 1.00 0.00 C ATOM 501 CG ASP A 34 7.566 -7.876 -2.247 1.00 0.00 C ATOM 502 OD1 ASP A 34 6.797 -8.783 -1.874 1.00 0.00 O ATOM 503 OD2 ASP A 34 7.910 -7.741 -3.440 1.00 0.00 O ATOM 0 H ASP A 34 8.374 -5.658 1.053 1.00 0.00 H new ATOM 0 HA ASP A 34 7.696 -8.400 0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.392 -6.081 -1.087 1.00 0.00 H new ATOM 0 HB3 ASP A 34 9.029 -6.453 -1.589 1.00 0.00 H new ATOM 508 N LEU A 35 10.737 -7.162 0.488 1.00 0.00 N ATOM 509 CA LEU A 35 12.149 -7.529 0.583 1.00 0.00 C ATOM 510 C LEU A 35 12.352 -8.539 1.703 1.00 0.00 C ATOM 511 O LEU A 35 12.973 -9.586 1.513 1.00 0.00 O ATOM 512 CB LEU A 35 13.017 -6.291 0.835 1.00 0.00 C ATOM 513 CG LEU A 35 14.475 -6.578 1.206 1.00 0.00 C ATOM 514 CD1 LEU A 35 15.352 -6.577 -0.036 1.00 0.00 C ATOM 515 CD2 LEU A 35 14.978 -5.557 2.216 1.00 0.00 C ATOM 0 H LEU A 35 10.544 -6.177 0.671 1.00 0.00 H new ATOM 0 HA LEU A 35 12.451 -7.977 -0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 35 13.003 -5.669 -0.060 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.564 -5.707 1.636 1.00 0.00 H new ATOM 0 HG LEU A 35 14.526 -7.567 1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 35 16.384 -6.783 0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 35 15.005 -7.346 -0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 35 15.296 -5.602 -0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 35 16.016 -5.776 2.469 1.00 0.00 H new ATOM 0 HD22 LEU A 35 14.912 -4.557 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.367 -5.606 3.117 1.00 0.00 H new ATOM 527 N CYS A 36 11.785 -8.226 2.858 1.00 0.00 N ATOM 528 CA CYS A 36 11.866 -9.089 4.021 1.00 0.00 C ATOM 529 C CYS A 36 10.926 -10.284 3.885 1.00 0.00 C ATOM 530 O CYS A 36 11.156 -11.340 4.476 1.00 0.00 O ATOM 531 CB CYS A 36 11.536 -8.279 5.269 1.00 0.00 C ATOM 532 SG CYS A 36 12.377 -6.665 5.316 1.00 0.00 S ATOM 0 H CYS A 36 11.257 -7.367 3.013 1.00 0.00 H new ATOM 0 HA CYS A 36 12.880 -9.481 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 36 10.458 -8.122 5.319 1.00 0.00 H new ATOM 0 HB3 CYS A 36 11.815 -8.853 6.152 1.00 0.00 H new ATOM 0 HG CYS A 36 12.046 -6.035 6.404 1.00 0.00 H new ATOM 537 N GLY A 37 9.901 -10.122 3.057 1.00 0.00 N ATOM 538 CA GLY A 37 8.981 -11.208 2.781 1.00 0.00 C ATOM 539 C GLY A 37 8.201 -11.645 4.003 1.00 0.00 C ATOM 540 O GLY A 37 7.927 -12.833 4.172 1.00 0.00 O ATOM 0 H GLY A 37 9.690 -9.251 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.284 -10.898 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.538 -12.059 2.389 1.00 0.00 H new ATOM 710 N TYR A 48 5.128 -1.664 -3.888 1.00 0.00 N ATOM 711 CA TYR A 48 5.852 -0.427 -4.089 1.00 0.00 C ATOM 712 C TYR A 48 7.283 -0.829 -4.378 1.00 0.00 C ATOM 713 O TYR A 48 7.994 -1.266 -3.482 1.00 0.00 O ATOM 714 CB TYR A 48 5.780 0.490 -2.857 1.00 0.00 C ATOM 715 CG TYR A 48 6.537 1.791 -3.038 1.00 0.00 C ATOM 716 CD1 TYR A 48 6.847 2.246 -4.313 1.00 0.00 C ATOM 717 CD2 TYR A 48 6.956 2.552 -1.947 1.00 0.00 C ATOM 718 CE1 TYR A 48 7.559 3.411 -4.507 1.00 0.00 C ATOM 719 CE2 TYR A 48 7.664 3.726 -2.136 1.00 0.00 C ATOM 720 CZ TYR A 48 7.964 4.148 -3.417 1.00 0.00 C ATOM 721 OH TYR A 48 8.684 5.306 -3.611 1.00 0.00 O ATOM 0 HA TYR A 48 5.417 0.146 -4.908 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.736 0.712 -2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 48 6.182 -0.040 -1.993 1.00 0.00 H new ATOM 0 HD1 TYR A 48 6.524 1.675 -5.171 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.726 2.222 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 48 7.797 3.743 -5.507 1.00 0.00 H new ATOM 0 HE2 TYR A 48 7.981 4.310 -1.285 1.00 0.00 H new ATOM 0 HH TYR A 48 8.429 5.711 -4.466 1.00 0.00 H new ATOM 731 N TYR A 49 7.579 -0.980 -5.649 1.00 0.00 N ATOM 732 CA TYR A 49 8.780 -1.682 -6.030 1.00 0.00 C ATOM 733 C TYR A 49 9.624 -0.875 -6.999 1.00 0.00 C ATOM 734 O TYR A 49 9.113 -0.050 -7.761 1.00 0.00 O ATOM 735 CB TYR A 49 8.396 -3.057 -6.600 1.00 0.00 C ATOM 736 CG TYR A 49 7.913 -3.062 -8.037 1.00 0.00 C ATOM 737 CD1 TYR A 49 6.596 -2.754 -8.351 1.00 0.00 C ATOM 738 CD2 TYR A 49 8.767 -3.411 -9.077 1.00 0.00 C ATOM 739 CE1 TYR A 49 6.146 -2.787 -9.654 1.00 0.00 C ATOM 740 CE2 TYR A 49 8.324 -3.440 -10.385 1.00 0.00 C ATOM 741 CZ TYR A 49 7.010 -3.132 -10.665 1.00 0.00 C ATOM 742 OH TYR A 49 6.553 -3.178 -11.962 1.00 0.00 O ATOM 0 H TYR A 49 7.014 -0.632 -6.424 1.00 0.00 H new ATOM 0 HA TYR A 49 9.403 -1.829 -5.148 1.00 0.00 H new ATOM 0 HB2 TYR A 49 9.261 -3.715 -6.525 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.614 -3.485 -5.972 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.912 -2.484 -7.560 1.00 0.00 H new ATOM 0 HD2 TYR A 49 9.794 -3.664 -8.859 1.00 0.00 H new ATOM 0 HE1 TYR A 49 5.118 -2.543 -9.879 1.00 0.00 H new ATOM 0 HE2 TYR A 49 9.003 -3.702 -11.183 1.00 0.00 H new ATOM 0 HH TYR A 49 7.286 -3.437 -12.558 1.00 0.00 H new ATOM 752 N LYS A 50 10.929 -1.094 -6.925 1.00 0.00 N ATOM 753 CA LYS A 50 11.883 -0.392 -7.756 1.00 0.00 C ATOM 754 C LYS A 50 11.897 -0.973 -9.162 1.00 0.00 C ATOM 755 O LYS A 50 11.267 -1.998 -9.406 1.00 0.00 O ATOM 756 CB LYS A 50 13.272 -0.485 -7.129 1.00 0.00 C ATOM 757 CG LYS A 50 13.605 0.679 -6.211 1.00 0.00 C ATOM 758 CD LYS A 50 13.552 2.003 -6.952 1.00 0.00 C ATOM 759 CE LYS A 50 14.153 3.126 -6.127 1.00 0.00 C ATOM 760 NZ LYS A 50 13.197 4.251 -5.944 1.00 0.00 N ATOM 0 H LYS A 50 11.352 -1.766 -6.284 1.00 0.00 H new ATOM 0 HA LYS A 50 11.590 0.656 -7.825 1.00 0.00 H new ATOM 0 HB2 LYS A 50 13.345 -1.414 -6.564 1.00 0.00 H new ATOM 0 HB3 LYS A 50 14.017 -0.535 -7.923 1.00 0.00 H new ATOM 0 HG2 LYS A 50 12.903 0.699 -5.377 1.00 0.00 H new ATOM 0 HG3 LYS A 50 14.599 0.537 -5.787 1.00 0.00 H new ATOM 0 HD2 LYS A 50 14.090 1.915 -7.896 1.00 0.00 H new ATOM 0 HD3 LYS A 50 12.517 2.243 -7.197 1.00 0.00 H new ATOM 0 HE2 LYS A 50 14.452 2.741 -5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.056 3.492 -6.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.498 4.835 -5.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.178 4.834 -6.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.246 3.872 -5.761 1.00 0.00 H new ATOM 774 N LEU A 51 12.587 -0.277 -10.067 1.00 0.00 N ATOM 775 CA LEU A 51 12.689 -0.639 -11.492 1.00 0.00 C ATOM 776 C LEU A 51 12.588 -2.144 -11.710 1.00 0.00 C ATOM 777 O LEU A 51 11.657 -2.630 -12.356 1.00 0.00 O ATOM 778 CB LEU A 51 14.014 -0.138 -12.107 1.00 0.00 C ATOM 779 CG LEU A 51 14.672 1.107 -11.477 1.00 0.00 C ATOM 780 CD1 LEU A 51 13.667 2.237 -11.291 1.00 0.00 C ATOM 781 CD2 LEU A 51 15.356 0.752 -10.159 1.00 0.00 C ATOM 0 H LEU A 51 13.102 0.571 -9.831 1.00 0.00 H new ATOM 0 HA LEU A 51 11.848 -0.153 -11.987 1.00 0.00 H new ATOM 0 HB2 LEU A 51 14.734 -0.955 -12.064 1.00 0.00 H new ATOM 0 HB3 LEU A 51 13.835 0.074 -13.161 1.00 0.00 H new ATOM 0 HG LEU A 51 15.436 1.464 -12.168 1.00 0.00 H new ATOM 0 HD11 LEU A 51 14.166 3.098 -10.845 1.00 0.00 H new ATOM 0 HD12 LEU A 51 13.253 2.519 -12.259 1.00 0.00 H new ATOM 0 HD13 LEU A 51 12.862 1.904 -10.636 1.00 0.00 H new ATOM 0 HD21 LEU A 51 15.813 1.646 -9.734 1.00 0.00 H new ATOM 0 HD22 LEU A 51 14.618 0.355 -9.462 1.00 0.00 H new ATOM 0 HD23 LEU A 51 16.126 0.002 -10.339 1.00 0.00 H new ATOM 793 N GLY A 52 13.535 -2.879 -11.149 1.00 0.00 N ATOM 794 CA GLY A 52 13.510 -4.319 -11.256 1.00 0.00 C ATOM 795 C GLY A 52 13.712 -4.991 -9.915 1.00 0.00 C ATOM 796 O GLY A 52 14.129 -6.149 -9.851 1.00 0.00 O ATOM 0 H GLY A 52 14.322 -2.502 -10.621 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.557 -4.635 -11.680 1.00 0.00 H new ATOM 0 HA3 GLY A 52 14.289 -4.645 -11.946 1.00 0.00 H new ATOM 800 N ARG A 53 13.468 -4.253 -8.838 1.00 0.00 N ATOM 801 CA ARG A 53 13.670 -4.783 -7.494 1.00 0.00 C ATOM 802 C ARG A 53 12.472 -4.490 -6.605 1.00 0.00 C ATOM 803 O ARG A 53 12.222 -3.346 -6.234 1.00 0.00 O ATOM 804 CB ARG A 53 14.932 -4.195 -6.869 1.00 0.00 C ATOM 805 CG ARG A 53 16.166 -4.393 -7.721 1.00 0.00 C ATOM 806 CD ARG A 53 17.321 -4.954 -6.913 1.00 0.00 C ATOM 807 NE ARG A 53 18.512 -5.138 -7.737 1.00 0.00 N ATOM 808 CZ ARG A 53 19.648 -4.468 -7.562 1.00 0.00 C ATOM 809 NH1 ARG A 53 19.773 -3.616 -6.549 1.00 0.00 N ATOM 810 NH2 ARG A 53 20.658 -4.648 -8.404 1.00 0.00 N ATOM 0 H ARG A 53 13.132 -3.291 -8.868 1.00 0.00 H new ATOM 0 HA ARG A 53 13.784 -5.864 -7.578 1.00 0.00 H new ATOM 0 HB2 ARG A 53 14.783 -3.129 -6.699 1.00 0.00 H new ATOM 0 HB3 ARG A 53 15.094 -4.654 -5.894 1.00 0.00 H new ATOM 0 HG2 ARG A 53 15.935 -5.069 -8.544 1.00 0.00 H new ATOM 0 HG3 ARG A 53 16.460 -3.441 -8.163 1.00 0.00 H new ATOM 0 HD2 ARG A 53 17.549 -4.280 -6.087 1.00 0.00 H new ATOM 0 HD3 ARG A 53 17.030 -5.909 -6.475 1.00 0.00 H new ATOM 0 HE ARG A 53 18.471 -5.822 -8.493 1.00 0.00 H new ATOM 0 HH11 ARG A 53 18.996 -3.474 -5.903 1.00 0.00 H new ATOM 0 HH12 ARG A 53 20.645 -3.104 -6.418 1.00 0.00 H new ATOM 0 HH21 ARG A 53 20.562 -5.299 -9.183 1.00 0.00 H new ATOM 0 HH22 ARG A 53 21.530 -4.135 -8.272 1.00 0.00 H new ATOM 824 N LYS A 54 11.755 -5.534 -6.244 1.00 0.00 N ATOM 825 CA LYS A 54 10.598 -5.403 -5.381 1.00 0.00 C ATOM 826 C LYS A 54 11.012 -5.445 -3.917 1.00 0.00 C ATOM 827 O LYS A 54 11.457 -6.483 -3.422 1.00 0.00 O ATOM 828 CB LYS A 54 9.610 -6.528 -5.664 1.00 0.00 C ATOM 829 CG LYS A 54 9.199 -6.632 -7.121 1.00 0.00 C ATOM 830 CD LYS A 54 7.970 -7.503 -7.280 1.00 0.00 C ATOM 831 CE LYS A 54 6.784 -6.926 -6.531 1.00 0.00 C ATOM 832 NZ LYS A 54 6.268 -7.852 -5.489 1.00 0.00 N ATOM 0 H LYS A 54 11.955 -6.490 -6.537 1.00 0.00 H new ATOM 0 HA LYS A 54 10.125 -4.442 -5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 54 10.053 -7.474 -5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 54 8.719 -6.378 -5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 54 8.997 -5.637 -7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 54 10.021 -7.047 -7.705 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.724 -7.598 -8.338 1.00 0.00 H new ATOM 0 HD3 LYS A 54 8.183 -8.506 -6.911 1.00 0.00 H new ATOM 0 HE2 LYS A 54 7.075 -5.985 -6.065 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.987 -6.698 -7.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.418 -7.443 -5.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.028 -8.766 -5.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.997 -7.996 -4.761 1.00 0.00 H new ATOM 846 N LEU A 55 10.892 -4.318 -3.232 1.00 0.00 N ATOM 847 CA LEU A 55 11.268 -4.248 -1.828 1.00 0.00 C ATOM 848 C LEU A 55 10.548 -3.107 -1.120 1.00 0.00 C ATOM 849 O LEU A 55 9.881 -2.296 -1.754 1.00 0.00 O ATOM 850 CB LEU A 55 12.793 -4.127 -1.693 1.00 0.00 C ATOM 851 CG LEU A 55 13.373 -2.714 -1.711 1.00 0.00 C ATOM 852 CD1 LEU A 55 14.808 -2.740 -1.208 1.00 0.00 C ATOM 853 CD2 LEU A 55 13.311 -2.122 -3.112 1.00 0.00 C ATOM 0 H LEU A 55 10.539 -3.444 -3.622 1.00 0.00 H new ATOM 0 HA LEU A 55 10.957 -5.172 -1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 55 13.091 -4.605 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 55 13.252 -4.694 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 55 12.776 -2.083 -1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 55 15.217 -1.730 -1.223 1.00 0.00 H new ATOM 0 HD12 LEU A 55 14.829 -3.125 -0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 55 15.408 -3.384 -1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 55 13.729 -1.116 -3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 55 13.886 -2.746 -3.796 1.00 0.00 H new ATOM 0 HD23 LEU A 55 12.274 -2.080 -3.444 1.00 0.00 H new ATOM 865 N CYS A 56 10.574 -3.163 0.199 1.00 0.00 N ATOM 866 CA CYS A 56 9.813 -2.265 1.048 1.00 0.00 C ATOM 867 C CYS A 56 10.367 -0.833 1.029 1.00 0.00 C ATOM 868 O CYS A 56 11.528 -0.620 0.706 1.00 0.00 O ATOM 869 CB CYS A 56 9.858 -2.856 2.444 1.00 0.00 C ATOM 870 SG CYS A 56 10.853 -4.392 2.524 1.00 0.00 S ATOM 0 H CYS A 56 11.131 -3.842 0.717 1.00 0.00 H new ATOM 0 HA CYS A 56 8.788 -2.180 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 56 10.274 -2.121 3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 56 8.842 -3.067 2.779 1.00 0.00 H new ATOM 0 HG CYS A 56 10.476 -5.101 3.546 1.00 0.00 H new ATOM 875 N ARG A 57 9.506 0.144 1.314 1.00 0.00 N ATOM 876 CA ARG A 57 9.875 1.562 1.222 1.00 0.00 C ATOM 877 C ARG A 57 10.987 1.940 2.204 1.00 0.00 C ATOM 878 O ARG A 57 12.036 2.446 1.797 1.00 0.00 O ATOM 879 CB ARG A 57 8.633 2.445 1.440 1.00 0.00 C ATOM 880 CG ARG A 57 8.929 3.885 1.862 1.00 0.00 C ATOM 881 CD ARG A 57 9.780 4.626 0.838 1.00 0.00 C ATOM 882 NE ARG A 57 9.038 5.672 0.147 1.00 0.00 N ATOM 883 CZ ARG A 57 9.580 6.518 -0.725 1.00 0.00 C ATOM 884 NH1 ARG A 57 10.872 6.428 -1.027 1.00 0.00 N ATOM 885 NH2 ARG A 57 8.829 7.448 -1.297 1.00 0.00 N ATOM 0 H ARG A 57 8.544 -0.019 1.612 1.00 0.00 H new ATOM 0 HA ARG A 57 10.268 1.734 0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.053 2.465 0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 57 8.005 1.981 2.201 1.00 0.00 H new ATOM 0 HG2 ARG A 57 7.990 4.419 2.005 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.443 3.881 2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.642 5.067 1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 57 10.165 3.915 0.107 1.00 0.00 H new ATOM 0 HE ARG A 57 8.041 5.761 0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 57 11.449 5.709 -0.590 1.00 0.00 H new ATOM 0 HH12 ARG A 57 11.286 7.077 -1.696 1.00 0.00 H new ATOM 0 HH21 ARG A 57 7.837 7.514 -1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.243 8.098 -1.966 1.00 0.00 H new ATOM 899 N ARG A 58 10.725 1.786 3.493 1.00 0.00 N ATOM 900 CA ARG A 58 11.682 2.200 4.516 1.00 0.00 C ATOM 901 C ARG A 58 12.935 1.347 4.442 1.00 0.00 C ATOM 902 O ARG A 58 14.040 1.796 4.748 1.00 0.00 O ATOM 903 CB ARG A 58 11.072 2.081 5.914 1.00 0.00 C ATOM 904 CG ARG A 58 9.932 3.048 6.161 1.00 0.00 C ATOM 905 CD ARG A 58 8.622 2.478 5.663 1.00 0.00 C ATOM 906 NE ARG A 58 7.560 2.569 6.666 1.00 0.00 N ATOM 907 CZ ARG A 58 6.820 1.536 7.074 1.00 0.00 C ATOM 908 NH1 ARG A 58 7.017 0.324 6.564 1.00 0.00 N ATOM 909 NH2 ARG A 58 5.876 1.716 7.990 1.00 0.00 N ATOM 0 H ARG A 58 9.863 1.380 3.857 1.00 0.00 H new ATOM 0 HA ARG A 58 11.940 3.243 4.330 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.712 1.063 6.059 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.851 2.252 6.657 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.857 3.264 7.227 1.00 0.00 H new ATOM 0 HG3 ARG A 58 10.136 3.993 5.658 1.00 0.00 H new ATOM 0 HD2 ARG A 58 8.315 3.011 4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 58 8.765 1.435 5.383 1.00 0.00 H new ATOM 0 HE ARG A 58 7.373 3.482 7.080 1.00 0.00 H new ATOM 0 HH11 ARG A 58 7.737 0.179 5.856 1.00 0.00 H new ATOM 0 HH12 ARG A 58 6.448 -0.461 6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.716 2.644 8.382 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.311 0.926 8.302 1.00 0.00 H new ATOM 923 N ASP A 59 12.712 0.093 4.121 1.00 0.00 N ATOM 924 CA ASP A 59 13.743 -0.916 4.097 1.00 0.00 C ATOM 925 C ASP A 59 14.641 -0.702 2.885 1.00 0.00 C ATOM 926 O ASP A 59 15.857 -0.860 2.968 1.00 0.00 O ATOM 927 CB ASP A 59 13.092 -2.316 4.078 1.00 0.00 C ATOM 928 CG ASP A 59 11.846 -2.430 4.974 1.00 0.00 C ATOM 929 OD1 ASP A 59 11.041 -1.466 5.038 1.00 0.00 O ATOM 930 OD2 ASP A 59 11.669 -3.470 5.631 1.00 0.00 O ATOM 0 H ASP A 59 11.790 -0.260 3.864 1.00 0.00 H new ATOM 0 HA ASP A 59 14.361 -0.840 4.992 1.00 0.00 H new ATOM 0 HB2 ASP A 59 12.816 -2.565 3.053 1.00 0.00 H new ATOM 0 HB3 ASP A 59 13.828 -3.054 4.398 1.00 0.00 H new ATOM 935 N TYR A 60 14.052 -0.187 1.810 1.00 0.00 N ATOM 936 CA TYR A 60 14.812 0.207 0.628 1.00 0.00 C ATOM 937 C TYR A 60 15.696 1.401 0.955 1.00 0.00 C ATOM 938 O TYR A 60 16.846 1.476 0.523 1.00 0.00 O ATOM 939 CB TYR A 60 13.857 0.540 -0.539 1.00 0.00 C ATOM 940 CG TYR A 60 14.154 1.828 -1.287 1.00 0.00 C ATOM 941 CD1 TYR A 60 14.993 1.834 -2.393 1.00 0.00 C ATOM 942 CD2 TYR A 60 13.576 3.033 -0.897 1.00 0.00 C ATOM 943 CE1 TYR A 60 15.257 3.001 -3.080 1.00 0.00 C ATOM 944 CE2 TYR A 60 13.833 4.204 -1.584 1.00 0.00 C ATOM 945 CZ TYR A 60 14.675 4.182 -2.674 1.00 0.00 C ATOM 946 OH TYR A 60 14.929 5.341 -3.370 1.00 0.00 O ATOM 0 H TYR A 60 13.047 -0.032 1.733 1.00 0.00 H new ATOM 0 HA TYR A 60 15.447 -0.624 0.322 1.00 0.00 H new ATOM 0 HB2 TYR A 60 13.881 -0.285 -1.251 1.00 0.00 H new ATOM 0 HB3 TYR A 60 12.841 0.595 -0.148 1.00 0.00 H new ATOM 0 HD1 TYR A 60 15.446 0.910 -2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.915 3.053 -0.043 1.00 0.00 H new ATOM 0 HE1 TYR A 60 15.918 2.989 -3.934 1.00 0.00 H new ATOM 0 HE2 TYR A 60 13.377 5.131 -1.268 1.00 0.00 H new ATOM 0 HH TYR A 60 14.442 6.084 -2.957 1.00 0.00 H new ATOM 1420 N LEU A 96 3.031 3.612 -3.957 1.00 0.00 N ATOM 1421 CA LEU A 96 2.624 4.560 -4.982 1.00 0.00 C ATOM 1422 C LEU A 96 1.092 4.565 -5.081 1.00 0.00 C ATOM 1423 O LEU A 96 0.498 4.971 -6.079 1.00 0.00 O ATOM 1424 CB LEU A 96 3.302 4.167 -6.303 1.00 0.00 C ATOM 1425 CG LEU A 96 2.476 3.314 -7.263 1.00 0.00 C ATOM 1426 CD1 LEU A 96 2.101 4.134 -8.483 1.00 0.00 C ATOM 1427 CD2 LEU A 96 3.250 2.072 -7.665 1.00 0.00 C ATOM 0 HA LEU A 96 2.935 5.575 -4.735 1.00 0.00 H new ATOM 0 HB2 LEU A 96 3.594 5.080 -6.822 1.00 0.00 H new ATOM 0 HB3 LEU A 96 4.219 3.627 -6.069 1.00 0.00 H new ATOM 0 HG LEU A 96 1.562 2.995 -6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 96 1.512 3.522 -9.166 1.00 0.00 H new ATOM 0 HD12 LEU A 96 1.515 4.999 -8.174 1.00 0.00 H new ATOM 0 HD13 LEU A 96 3.007 4.471 -8.987 1.00 0.00 H new ATOM 0 HD21 LEU A 96 2.648 1.474 -8.349 1.00 0.00 H new ATOM 0 HD22 LEU A 96 4.177 2.365 -8.158 1.00 0.00 H new ATOM 0 HD23 LEU A 96 3.481 1.484 -6.777 1.00 0.00 H new ATOM 1439 N ILE A 97 0.467 4.089 -4.015 1.00 0.00 N ATOM 1440 CA ILE A 97 -0.972 3.924 -3.956 1.00 0.00 C ATOM 1441 C ILE A 97 -1.608 4.883 -2.952 1.00 0.00 C ATOM 1442 O ILE A 97 -0.940 5.399 -2.054 1.00 0.00 O ATOM 1443 CB ILE A 97 -1.314 2.474 -3.550 1.00 0.00 C ATOM 1444 CG1 ILE A 97 -0.451 1.484 -4.330 1.00 0.00 C ATOM 1445 CG2 ILE A 97 -2.780 2.172 -3.769 1.00 0.00 C ATOM 1446 CD1 ILE A 97 -0.921 0.052 -4.213 1.00 0.00 C ATOM 0 H ILE A 97 0.950 3.805 -3.162 1.00 0.00 H new ATOM 0 HA ILE A 97 -1.371 4.146 -4.946 1.00 0.00 H new ATOM 0 HB ILE A 97 -1.102 2.368 -2.486 1.00 0.00 H new ATOM 0 HG12 ILE A 97 -0.443 1.771 -5.382 1.00 0.00 H new ATOM 0 HG13 ILE A 97 0.577 1.551 -3.974 1.00 0.00 H new ATOM 0 HG21 ILE A 97 -2.988 1.144 -3.473 1.00 0.00 H new ATOM 0 HG22 ILE A 97 -3.385 2.851 -3.169 1.00 0.00 H new ATOM 0 HG23 ILE A 97 -3.025 2.303 -4.823 1.00 0.00 H new ATOM 0 HD11 ILE A 97 -0.262 -0.596 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 97 -0.902 -0.253 -3.167 1.00 0.00 H new ATOM 0 HD13 ILE A 97 -1.938 -0.030 -4.596 1.00 0.00 H new ATOM 1458 N THR A 98 -2.921 4.997 -3.038 1.00 0.00 N ATOM 1459 CA THR A 98 -3.704 5.746 -2.087 1.00 0.00 C ATOM 1460 C THR A 98 -4.662 4.800 -1.373 1.00 0.00 C ATOM 1461 O THR A 98 -5.054 3.765 -1.926 1.00 0.00 O ATOM 1462 CB THR A 98 -4.495 6.869 -2.794 1.00 0.00 C ATOM 1463 OG1 THR A 98 -4.900 7.867 -1.847 1.00 0.00 O ATOM 1464 CG2 THR A 98 -5.716 6.320 -3.520 1.00 0.00 C ATOM 0 H THR A 98 -3.474 4.566 -3.779 1.00 0.00 H new ATOM 0 HA THR A 98 -3.035 6.209 -1.361 1.00 0.00 H new ATOM 0 HB THR A 98 -3.835 7.321 -3.534 1.00 0.00 H new ATOM 0 HG1 THR A 98 -5.399 8.573 -2.309 1.00 0.00 H new ATOM 0 HG21 THR A 98 -6.249 7.138 -4.006 1.00 0.00 H new ATOM 0 HG22 THR A 98 -5.398 5.597 -4.271 1.00 0.00 H new ATOM 0 HG23 THR A 98 -6.377 5.832 -2.803 1.00 0.00 H new ATOM 1472 N ARG A 99 -5.025 5.139 -0.151 1.00 0.00 N ATOM 1473 CA ARG A 99 -5.961 4.331 0.605 1.00 0.00 C ATOM 1474 C ARG A 99 -7.382 4.664 0.172 1.00 0.00 C ATOM 1475 O ARG A 99 -7.854 5.778 0.384 1.00 0.00 O ATOM 1476 CB ARG A 99 -5.793 4.585 2.103 1.00 0.00 C ATOM 1477 CG ARG A 99 -4.442 4.163 2.651 1.00 0.00 C ATOM 1478 CD ARG A 99 -4.312 2.650 2.727 1.00 0.00 C ATOM 1479 NE ARG A 99 -5.012 2.087 3.882 1.00 0.00 N ATOM 1480 CZ ARG A 99 -4.453 1.878 5.073 1.00 0.00 C ATOM 1481 NH1 ARG A 99 -3.175 2.172 5.289 1.00 0.00 N ATOM 1482 NH2 ARG A 99 -5.182 1.359 6.048 1.00 0.00 N ATOM 0 H ARG A 99 -4.686 5.967 0.339 1.00 0.00 H new ATOM 0 HA ARG A 99 -5.762 3.277 0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 99 -5.938 5.647 2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 99 -6.576 4.051 2.642 1.00 0.00 H new ATOM 0 HG2 ARG A 99 -3.651 4.565 2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 99 -4.303 4.590 3.644 1.00 0.00 H new ATOM 0 HD2 ARG A 99 -4.710 2.208 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 99 -3.257 2.381 2.778 1.00 0.00 H new ATOM 0 HE ARG A 99 -5.994 1.838 3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 99 -2.608 2.564 4.537 1.00 0.00 H new ATOM 0 HH12 ARG A 99 -2.762 2.006 6.207 1.00 0.00 H new ATOM 0 HH21 ARG A 99 -6.161 1.124 5.883 1.00 0.00 H new ATOM 0 HH22 ARG A 99 -4.765 1.194 6.964 1.00 0.00 H new ATOM 1496 N LEU A 100 -8.020 3.735 -0.521 1.00 0.00 N ATOM 1497 CA LEU A 100 -9.351 3.969 -1.056 1.00 0.00 C ATOM 1498 C LEU A 100 -10.395 3.167 -0.301 1.00 0.00 C ATOM 1499 O LEU A 100 -10.069 2.318 0.526 1.00 0.00 O ATOM 1500 CB LEU A 100 -9.402 3.594 -2.534 1.00 0.00 C ATOM 1501 CG LEU A 100 -10.275 4.494 -3.404 1.00 0.00 C ATOM 1502 CD1 LEU A 100 -9.406 5.420 -4.241 1.00 0.00 C ATOM 1503 CD2 LEU A 100 -11.180 3.654 -4.290 1.00 0.00 C ATOM 0 H LEU A 100 -7.638 2.812 -0.726 1.00 0.00 H new ATOM 0 HA LEU A 100 -9.572 5.030 -0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 100 -8.387 3.607 -2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 100 -9.765 2.570 -2.620 1.00 0.00 H new ATOM 0 HG LEU A 100 -10.904 5.106 -2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 100 -10.041 6.057 -4.857 1.00 0.00 H new ATOM 0 HD12 LEU A 100 -8.798 6.041 -3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 100 -8.755 4.826 -4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 100 -11.797 4.309 -4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 100 -10.571 3.019 -4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 100 -11.822 3.030 -3.667 1.00 0.00 H new ATOM 1515 N GLU A 101 -11.640 3.375 -0.674 1.00 0.00 N ATOM 1516 CA GLU A 101 -12.755 2.630 -0.106 1.00 0.00 C ATOM 1517 C GLU A 101 -13.156 1.505 -1.047 1.00 0.00 C ATOM 1518 O GLU A 101 -13.309 1.716 -2.252 1.00 0.00 O ATOM 1519 CB GLU A 101 -13.948 3.554 0.149 1.00 0.00 C ATOM 1520 CG GLU A 101 -13.574 5.024 0.222 1.00 0.00 C ATOM 1521 CD GLU A 101 -14.779 5.938 0.235 1.00 0.00 C ATOM 1522 OE1 GLU A 101 -15.429 6.063 1.293 1.00 0.00 O ATOM 1523 OE2 GLU A 101 -15.076 6.545 -0.816 1.00 0.00 O ATOM 0 H GLU A 101 -11.912 4.062 -1.377 1.00 0.00 H new ATOM 0 HA GLU A 101 -12.441 2.205 0.847 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -14.682 3.413 -0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -14.429 3.263 1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -12.982 5.199 1.120 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -12.942 5.276 -0.630 1.00 0.00 H new ATOM 1530 N ASN A 102 -13.271 0.304 -0.503 1.00 0.00 N ATOM 1531 CA ASN A 102 -13.603 -0.871 -1.297 1.00 0.00 C ATOM 1532 C ASN A 102 -15.088 -0.891 -1.632 1.00 0.00 C ATOM 1533 O ASN A 102 -15.507 -0.348 -2.653 1.00 0.00 O ATOM 1534 CB ASN A 102 -13.208 -2.143 -0.549 1.00 0.00 C ATOM 1535 CG ASN A 102 -13.380 -3.391 -1.392 1.00 0.00 C ATOM 1536 OD1 ASN A 102 -12.672 -3.587 -2.371 1.00 0.00 O ATOM 1537 ND2 ASN A 102 -14.316 -4.248 -1.013 1.00 0.00 N ATOM 0 H ASN A 102 -13.139 0.116 0.491 1.00 0.00 H new ATOM 0 HA ASN A 102 -13.043 -0.826 -2.231 1.00 0.00 H new ATOM 0 HB2 ASN A 102 -12.169 -2.065 -0.230 1.00 0.00 H new ATOM 0 HB3 ASN A 102 -13.813 -2.232 0.353 1.00 0.00 H new ATOM 0 HD21 ASN A 102 -14.466 -5.106 -1.543 1.00 0.00 H new ATOM 0 HD22 ASN A 102 -14.886 -4.050 -0.191 1.00 0.00 H new ATOM 1544 N THR A 103 -15.888 -1.470 -0.748 1.00 0.00 N ATOM 1545 CA THR A 103 -17.326 -1.494 -0.939 1.00 0.00 C ATOM 1546 C THR A 103 -17.922 -0.144 -0.562 1.00 0.00 C ATOM 1547 O THR A 103 -18.064 0.741 -1.410 1.00 0.00 O ATOM 1548 CB THR A 103 -17.978 -2.609 -0.102 1.00 0.00 C ATOM 1549 OG1 THR A 103 -17.086 -3.727 -0.018 1.00 0.00 O ATOM 1550 CG2 THR A 103 -19.300 -3.047 -0.713 1.00 0.00 C ATOM 0 H THR A 103 -15.565 -1.927 0.105 1.00 0.00 H new ATOM 0 HA THR A 103 -17.527 -1.697 -1.991 1.00 0.00 H new ATOM 0 HB THR A 103 -18.177 -2.222 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 103 -17.500 -4.437 0.516 1.00 0.00 H new ATOM 0 HG21 THR A 103 -19.740 -3.836 -0.102 1.00 0.00 H new ATOM 0 HG22 THR A 103 -19.981 -2.197 -0.754 1.00 0.00 H new ATOM 0 HG23 THR A 103 -19.128 -3.423 -1.722 1.00 0.00 H new