USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 404 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 18 HIS : no HE2:sc= 0.294 K(o=1.1,f=-0.65) USER MOD Set 1.2: A 39 TYR OH : rot 114:sc= 0.797 USER MOD Single : A 1 VAL N :NH3+ -115:sc= -0.229 (180deg=-0.5) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0142 X(o=-0.014,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl -163:sc= -0.0515 (180deg=-0.442) USER MOD Single : A 24 TYR OH : rot 15:sc= 1.25 USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= 1.3 (180deg=1.22) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -164:sc= 1.22 (180deg=1.05) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.477 19.153 7.570 1.00 0.00 N ATOM 2 CA VAL A 1 6.479 19.006 8.654 1.00 0.00 C ATOM 3 C VAL A 1 5.116 18.619 8.192 1.00 0.00 C ATOM 4 O VAL A 1 4.701 18.964 7.087 1.00 0.00 O ATOM 5 CB VAL A 1 6.410 20.215 9.539 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.755 20.419 10.257 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.984 21.485 8.783 1.00 0.00 C ATOM 0 H1 VAL A 1 8.216 18.429 7.678 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.009 19.036 6.649 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.908 20.098 7.621 1.00 0.00 H new ATOM 0 HA VAL A 1 6.852 18.167 9.241 1.00 0.00 H new ATOM 0 HB VAL A 1 5.633 20.031 10.281 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.696 21.299 10.897 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.980 19.542 10.865 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.544 20.560 9.518 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.952 22.327 9.475 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.702 21.694 7.990 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.996 21.335 8.348 1.00 0.00 H new ATOM 19 N VAL A 2 4.362 17.840 8.987 1.00 0.00 N ATOM 20 CA VAL A 2 3.086 17.319 8.607 1.00 0.00 C ATOM 21 C VAL A 2 1.945 18.179 9.028 1.00 0.00 C ATOM 22 O VAL A 2 1.734 18.458 10.208 1.00 0.00 O ATOM 23 CB VAL A 2 2.911 15.886 9.012 1.00 0.00 C ATOM 24 CG1 VAL A 2 3.033 15.647 10.526 1.00 0.00 C ATOM 25 CG2 VAL A 2 1.576 15.332 8.484 1.00 0.00 C ATOM 0 H VAL A 2 4.650 17.563 9.926 1.00 0.00 H new ATOM 0 HA VAL A 2 3.073 17.338 7.517 1.00 0.00 H new ATOM 0 HB VAL A 2 3.738 15.344 8.554 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.895 14.587 10.739 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.021 15.959 10.865 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.270 16.225 11.048 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.468 14.291 8.789 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.752 15.917 8.893 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.561 15.395 7.396 1.00 0.00 H new ATOM 35 N SER A 3 1.150 18.658 8.055 1.00 0.00 N ATOM 36 CA SER A 3 0.031 19.513 8.302 1.00 0.00 C ATOM 37 C SER A 3 -1.258 18.767 8.264 1.00 0.00 C ATOM 38 O SER A 3 -2.036 18.815 9.216 1.00 0.00 O ATOM 39 CB SER A 3 -0.049 20.662 7.283 1.00 0.00 C ATOM 40 OG SER A 3 1.158 21.412 7.292 1.00 0.00 O ATOM 0 H SER A 3 1.290 18.444 7.067 1.00 0.00 H new ATOM 0 HA SER A 3 0.187 19.921 9.301 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.229 20.261 6.286 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.891 21.312 7.522 1.00 0.00 H new ATOM 0 HG SER A 3 1.096 22.139 6.638 1.00 0.00 H new ATOM 46 N HIS A 4 -1.536 18.000 7.196 1.00 0.00 N ATOM 47 CA HIS A 4 -2.633 17.084 7.138 1.00 0.00 C ATOM 48 C HIS A 4 -2.099 15.721 6.855 1.00 0.00 C ATOM 49 O HIS A 4 -0.989 15.559 6.352 1.00 0.00 O ATOM 50 CB HIS A 4 -3.654 17.394 6.030 1.00 0.00 C ATOM 51 CG HIS A 4 -4.432 18.660 6.231 1.00 0.00 C ATOM 52 ND1 HIS A 4 -3.982 19.884 5.812 1.00 0.00 N ATOM 53 CD2 HIS A 4 -5.680 18.857 6.735 1.00 0.00 C ATOM 54 CE1 HIS A 4 -4.910 20.791 6.054 1.00 0.00 C ATOM 55 NE2 HIS A 4 -5.944 20.196 6.619 1.00 0.00 N ATOM 0 H HIS A 4 -0.978 18.018 6.342 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.143 17.164 8.098 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.128 17.454 5.077 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.354 16.561 5.956 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.335 18.104 7.147 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.836 21.844 5.827 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.801 20.659 6.921 1.00 0.00 H new ATOM 64 N PHE A 5 -2.892 14.673 7.144 1.00 0.00 N ATOM 65 CA PHE A 5 -2.628 13.356 6.655 1.00 0.00 C ATOM 66 C PHE A 5 -3.727 13.000 5.713 1.00 0.00 C ATOM 67 O PHE A 5 -4.885 13.354 5.926 1.00 0.00 O ATOM 68 CB PHE A 5 -2.506 12.332 7.796 1.00 0.00 C ATOM 69 CG PHE A 5 -1.351 11.427 7.536 1.00 0.00 C ATOM 70 CD1 PHE A 5 -1.482 10.336 6.711 1.00 0.00 C ATOM 71 CD2 PHE A 5 -0.120 11.711 8.080 1.00 0.00 C ATOM 72 CE1 PHE A 5 -0.403 9.528 6.438 1.00 0.00 C ATOM 73 CE2 PHE A 5 0.968 10.919 7.799 1.00 0.00 C ATOM 74 CZ PHE A 5 0.825 9.822 6.980 1.00 0.00 C ATOM 0 H PHE A 5 -3.728 14.741 7.725 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.668 13.337 6.140 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.370 12.847 8.747 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.425 11.751 7.876 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.443 10.111 6.272 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.007 12.563 8.733 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.521 8.665 5.799 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.934 11.157 8.220 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.676 9.194 6.764 1.00 0.00 H new ATOM 84 N ASN A 6 -3.404 12.320 4.599 1.00 0.00 N ATOM 85 CA ASN A 6 -4.370 11.932 3.618 1.00 0.00 C ATOM 86 C ASN A 6 -4.128 10.502 3.275 1.00 0.00 C ATOM 87 O ASN A 6 -3.043 9.967 3.491 1.00 0.00 O ATOM 88 CB ASN A 6 -4.270 12.747 2.319 1.00 0.00 C ATOM 89 CG ASN A 6 -4.295 14.257 2.509 1.00 0.00 C ATOM 90 OD1 ASN A 6 -3.469 14.974 1.945 1.00 0.00 O ATOM 91 ND2 ASN A 6 -5.283 14.780 3.283 1.00 0.00 N ATOM 0 H ASN A 6 -2.451 12.033 4.374 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.358 12.105 4.044 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.348 12.475 1.806 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.094 12.464 1.665 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.353 15.790 3.408 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.955 14.162 3.739 1.00 0.00 H new ATOM 98 N ASP A 7 -5.137 9.826 2.697 1.00 0.00 N ATOM 99 CA ASP A 7 -4.969 8.607 1.968 1.00 0.00 C ATOM 100 C ASP A 7 -4.878 8.941 0.519 1.00 0.00 C ATOM 101 O ASP A 7 -5.152 10.060 0.086 1.00 0.00 O ATOM 102 CB ASP A 7 -6.135 7.637 2.221 1.00 0.00 C ATOM 103 CG ASP A 7 -6.104 7.135 3.658 1.00 0.00 C ATOM 104 OD1 ASP A 7 -5.138 6.415 4.026 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.062 7.425 4.423 1.00 0.00 O ATOM 0 H ASP A 7 -6.106 10.140 2.739 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.059 8.109 2.301 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.083 8.138 2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.071 6.794 1.533 1.00 0.00 H new ATOM 110 N CYS A 8 -4.464 7.971 -0.315 1.00 0.00 N ATOM 111 CA CYS A 8 -4.310 8.116 -1.729 1.00 0.00 C ATOM 112 C CYS A 8 -5.612 7.877 -2.413 1.00 0.00 C ATOM 113 O CYS A 8 -6.442 7.167 -1.845 1.00 0.00 O ATOM 114 CB CYS A 8 -3.262 7.064 -2.128 1.00 0.00 C ATOM 115 SG CYS A 8 -2.609 6.949 -3.819 1.00 0.00 S ATOM 0 H CYS A 8 -4.224 7.036 0.015 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.992 9.118 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.405 7.208 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.688 6.090 -1.889 1.00 0.00 H new ATOM 120 N PRO A 9 -5.921 8.392 -3.566 1.00 0.00 N ATOM 121 CA PRO A 9 -7.172 8.133 -4.216 1.00 0.00 C ATOM 122 C PRO A 9 -7.268 6.734 -4.720 1.00 0.00 C ATOM 123 O PRO A 9 -6.243 6.082 -4.917 1.00 0.00 O ATOM 124 CB PRO A 9 -7.247 9.152 -5.351 1.00 0.00 C ATOM 125 CG PRO A 9 -5.782 9.525 -5.631 1.00 0.00 C ATOM 126 CD PRO A 9 -5.177 9.458 -4.219 1.00 0.00 C ATOM 0 HA PRO A 9 -8.008 8.233 -3.524 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.724 8.728 -6.234 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.831 10.026 -5.062 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.304 8.825 -6.316 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.688 10.518 -6.072 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.110 9.237 -4.252 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.290 10.405 -3.691 1.00 0.00 H new ATOM 134 N LEU A 10 -8.501 6.235 -4.920 1.00 0.00 N ATOM 135 CA LEU A 10 -8.867 4.866 -5.114 1.00 0.00 C ATOM 136 C LEU A 10 -8.047 4.060 -6.060 1.00 0.00 C ATOM 137 O LEU A 10 -7.451 3.047 -5.697 1.00 0.00 O ATOM 138 CB LEU A 10 -10.344 4.819 -5.541 1.00 0.00 C ATOM 139 CG LEU A 10 -10.966 3.424 -5.717 1.00 0.00 C ATOM 140 CD1 LEU A 10 -10.891 2.592 -4.426 1.00 0.00 C ATOM 141 CD2 LEU A 10 -12.426 3.554 -6.182 1.00 0.00 C ATOM 0 H LEU A 10 -9.315 6.848 -4.948 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.677 4.389 -4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -10.930 5.362 -4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -10.443 5.358 -6.483 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.388 2.898 -6.477 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.342 1.614 -4.596 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.848 2.465 -4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.430 3.106 -3.630 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.859 2.561 -6.304 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.997 4.110 -5.438 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.459 4.084 -7.134 1.00 0.00 H new ATOM 153 N SER A 11 -7.963 4.498 -7.330 1.00 0.00 N ATOM 154 CA SER A 11 -7.161 3.867 -8.330 1.00 0.00 C ATOM 155 C SER A 11 -6.524 4.944 -9.140 1.00 0.00 C ATOM 156 O SER A 11 -7.204 5.669 -9.865 1.00 0.00 O ATOM 157 CB SER A 11 -7.992 2.936 -9.230 1.00 0.00 C ATOM 158 OG SER A 11 -7.237 2.344 -10.277 1.00 0.00 O ATOM 0 H SER A 11 -8.469 5.316 -7.670 1.00 0.00 H new ATOM 0 HA SER A 11 -6.407 3.242 -7.851 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.431 2.148 -8.618 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.817 3.502 -9.662 1.00 0.00 H new ATOM 0 HG SER A 11 -7.818 1.764 -10.812 1.00 0.00 H new ATOM 164 N HIS A 12 -5.198 5.128 -9.015 1.00 0.00 N ATOM 165 CA HIS A 12 -4.544 6.203 -9.697 1.00 0.00 C ATOM 166 C HIS A 12 -3.130 5.891 -10.047 1.00 0.00 C ATOM 167 O HIS A 12 -2.658 6.273 -11.117 1.00 0.00 O ATOM 168 CB HIS A 12 -4.586 7.491 -8.859 1.00 0.00 C ATOM 169 CG HIS A 12 -4.362 8.740 -9.660 1.00 0.00 C ATOM 170 ND1 HIS A 12 -5.365 9.631 -9.938 1.00 0.00 N ATOM 171 CD2 HIS A 12 -3.231 9.238 -10.228 1.00 0.00 C ATOM 172 CE1 HIS A 12 -4.870 10.638 -10.635 1.00 0.00 C ATOM 173 NE2 HIS A 12 -3.579 10.425 -10.816 1.00 0.00 N ATOM 0 H HIS A 12 -4.584 4.541 -8.450 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.094 6.348 -10.627 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.553 7.558 -8.361 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.828 7.430 -8.078 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.250 8.786 -10.217 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.426 11.491 -10.996 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.942 11.046 -11.315 1.00 0.00 H new ATOM 182 N ASP A 13 -2.385 5.209 -9.159 1.00 0.00 N ATOM 183 CA ASP A 13 -1.038 4.785 -9.387 1.00 0.00 C ATOM 184 C ASP A 13 -1.064 3.329 -9.699 1.00 0.00 C ATOM 185 O ASP A 13 -2.040 2.637 -9.411 1.00 0.00 O ATOM 186 CB ASP A 13 -0.205 5.131 -8.142 1.00 0.00 C ATOM 187 CG ASP A 13 1.280 5.277 -8.441 1.00 0.00 C ATOM 188 OD1 ASP A 13 2.018 4.257 -8.405 1.00 0.00 O ATOM 189 OD2 ASP A 13 1.729 6.422 -8.718 1.00 0.00 O ATOM 0 H ASP A 13 -2.738 4.941 -8.240 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.574 5.293 -10.232 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.576 6.061 -7.710 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.344 4.353 -7.391 1.00 0.00 H new ATOM 194 N GLY A 14 -0.010 2.785 -10.334 1.00 0.00 N ATOM 195 CA GLY A 14 0.002 1.430 -10.792 1.00 0.00 C ATOM 196 C GLY A 14 1.285 0.713 -10.548 1.00 0.00 C ATOM 197 O GLY A 14 1.505 -0.362 -11.103 1.00 0.00 O ATOM 0 H GLY A 14 0.850 3.296 -10.533 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.804 0.885 -10.301 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.210 1.418 -11.861 1.00 0.00 H new ATOM 201 N TYR A 15 2.168 1.268 -9.700 1.00 0.00 N ATOM 202 CA TYR A 15 3.427 0.685 -9.353 1.00 0.00 C ATOM 203 C TYR A 15 3.275 -0.355 -8.298 1.00 0.00 C ATOM 204 O TYR A 15 4.080 -1.277 -8.179 1.00 0.00 O ATOM 205 CB TYR A 15 4.413 1.781 -8.913 1.00 0.00 C ATOM 206 CG TYR A 15 5.812 1.307 -8.714 1.00 0.00 C ATOM 207 CD1 TYR A 15 6.451 0.548 -9.665 1.00 0.00 C ATOM 208 CD2 TYR A 15 6.490 1.638 -7.564 1.00 0.00 C ATOM 209 CE1 TYR A 15 7.724 0.075 -9.448 1.00 0.00 C ATOM 210 CE2 TYR A 15 7.754 1.152 -7.327 1.00 0.00 C ATOM 211 CZ TYR A 15 8.368 0.355 -8.265 1.00 0.00 C ATOM 212 OH TYR A 15 9.657 -0.170 -8.035 1.00 0.00 O ATOM 0 H TYR A 15 1.998 2.161 -9.236 1.00 0.00 H new ATOM 0 HA TYR A 15 3.828 0.189 -10.237 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.414 2.574 -9.661 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.056 2.222 -7.982 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.948 0.320 -10.593 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.024 2.288 -6.838 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.218 -0.516 -10.206 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.264 1.395 -6.406 1.00 0.00 H new ATOM 0 HH TYR A 15 9.976 0.120 -7.155 1.00 0.00 H new ATOM 222 N CYS A 16 2.226 -0.258 -7.462 1.00 0.00 N ATOM 223 CA CYS A 16 1.882 -1.273 -6.515 1.00 0.00 C ATOM 224 C CYS A 16 0.863 -2.192 -7.097 1.00 0.00 C ATOM 225 O CYS A 16 -0.165 -1.748 -7.608 1.00 0.00 O ATOM 226 CB CYS A 16 1.365 -0.615 -5.225 1.00 0.00 C ATOM 227 SG CYS A 16 1.396 -1.730 -3.790 1.00 0.00 S ATOM 0 H CYS A 16 1.600 0.547 -7.444 1.00 0.00 H new ATOM 0 HA CYS A 16 2.765 -1.864 -6.273 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.970 0.265 -5.006 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.344 -0.268 -5.386 1.00 0.00 H new ATOM 232 N LEU A 17 1.115 -3.513 -7.074 1.00 0.00 N ATOM 233 CA LEU A 17 0.300 -4.490 -7.726 1.00 0.00 C ATOM 234 C LEU A 17 -0.681 -5.075 -6.769 1.00 0.00 C ATOM 235 O LEU A 17 -0.636 -4.843 -5.562 1.00 0.00 O ATOM 236 CB LEU A 17 1.129 -5.612 -8.373 1.00 0.00 C ATOM 237 CG LEU A 17 1.942 -5.246 -9.626 1.00 0.00 C ATOM 238 CD1 LEU A 17 1.097 -4.587 -10.730 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.184 -4.389 -9.333 1.00 0.00 C ATOM 0 H LEU A 17 1.914 -3.915 -6.584 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.231 -3.973 -8.525 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.819 -5.999 -7.623 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.452 -6.426 -8.634 1.00 0.00 H new ATOM 0 HG LEU A 17 2.290 -6.210 -9.997 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.732 -4.355 -11.585 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.307 -5.271 -11.040 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.652 -3.668 -10.348 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.705 -4.172 -10.266 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.878 -3.455 -8.862 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.851 -4.932 -8.663 1.00 0.00 H new ATOM 251 N HIS A 18 -1.636 -5.861 -7.296 1.00 0.00 N ATOM 252 CA HIS A 18 -2.666 -6.542 -6.573 1.00 0.00 C ATOM 253 C HIS A 18 -3.552 -5.669 -5.754 1.00 0.00 C ATOM 254 O HIS A 18 -4.066 -6.081 -4.714 1.00 0.00 O ATOM 255 CB HIS A 18 -2.085 -7.703 -5.750 1.00 0.00 C ATOM 256 CG HIS A 18 -3.009 -8.858 -5.495 1.00 0.00 C ATOM 257 ND1 HIS A 18 -3.948 -8.885 -4.499 1.00 0.00 N ATOM 258 CD2 HIS A 18 -3.097 -10.051 -6.141 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.575 -10.047 -4.523 1.00 0.00 C ATOM 260 NE2 HIS A 18 -4.082 -10.767 -5.513 1.00 0.00 N ATOM 0 H HIS A 18 -1.692 -6.033 -8.300 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.329 -6.947 -7.338 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.200 -8.078 -6.264 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.753 -7.310 -4.789 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.134 -8.127 -3.842 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.505 -10.372 -6.985 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.359 -10.356 -3.847 1.00 0.00 H new ATOM 269 N ASP A 19 -3.763 -4.418 -6.203 1.00 0.00 N ATOM 270 CA ASP A 19 -4.478 -3.371 -5.542 1.00 0.00 C ATOM 271 C ASP A 19 -4.047 -3.113 -4.139 1.00 0.00 C ATOM 272 O ASP A 19 -4.716 -3.458 -3.165 1.00 0.00 O ATOM 273 CB ASP A 19 -5.994 -3.543 -5.736 1.00 0.00 C ATOM 274 CG ASP A 19 -6.769 -2.292 -5.347 1.00 0.00 C ATOM 275 OD1 ASP A 19 -6.401 -1.187 -5.829 1.00 0.00 O ATOM 276 OD2 ASP A 19 -7.751 -2.390 -4.565 1.00 0.00 O ATOM 0 H ASP A 19 -3.401 -4.116 -7.107 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.205 -2.437 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.200 -3.786 -6.778 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.342 -4.385 -5.137 1.00 0.00 H new ATOM 281 N GLY A 20 -2.877 -2.471 -3.978 1.00 0.00 N ATOM 282 CA GLY A 20 -2.321 -2.175 -2.694 1.00 0.00 C ATOM 283 C GLY A 20 -2.738 -0.834 -2.198 1.00 0.00 C ATOM 284 O GLY A 20 -3.183 0.026 -2.957 1.00 0.00 O ATOM 0 H GLY A 20 -2.304 -2.150 -4.758 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.632 -2.938 -1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.233 -2.217 -2.752 1.00 0.00 H new ATOM 288 N VAL A 21 -2.584 -0.598 -0.882 1.00 0.00 N ATOM 289 CA VAL A 21 -3.004 0.604 -0.232 1.00 0.00 C ATOM 290 C VAL A 21 -1.942 1.641 -0.362 1.00 0.00 C ATOM 291 O VAL A 21 -0.918 1.630 0.318 1.00 0.00 O ATOM 292 CB VAL A 21 -3.376 0.393 1.206 1.00 0.00 C ATOM 293 CG1 VAL A 21 -3.901 1.699 1.826 1.00 0.00 C ATOM 294 CG2 VAL A 21 -4.460 -0.694 1.296 1.00 0.00 C ATOM 0 H VAL A 21 -2.151 -1.269 -0.248 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.911 0.945 -0.730 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.490 0.079 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.166 1.526 2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.128 2.465 1.770 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.782 2.033 1.279 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.733 -0.850 2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.339 -0.378 0.734 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.077 -1.625 0.878 1.00 0.00 H new ATOM 304 N CYS A 22 -2.152 2.589 -1.293 1.00 0.00 N ATOM 305 CA CYS A 22 -1.263 3.669 -1.596 1.00 0.00 C ATOM 306 C CYS A 22 -1.321 4.727 -0.548 1.00 0.00 C ATOM 307 O CYS A 22 -2.384 5.062 -0.031 1.00 0.00 O ATOM 308 CB CYS A 22 -1.646 4.205 -2.985 1.00 0.00 C ATOM 309 SG CYS A 22 -0.963 5.802 -3.514 1.00 0.00 S ATOM 0 H CYS A 22 -2.994 2.602 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.229 3.323 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.351 3.458 -3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.733 4.280 -3.024 1.00 0.00 H new ATOM 314 N MET A 23 -0.169 5.332 -0.206 1.00 0.00 N ATOM 315 CA MET A 23 -0.139 6.575 0.500 1.00 0.00 C ATOM 316 C MET A 23 0.847 7.484 -0.151 1.00 0.00 C ATOM 317 O MET A 23 2.049 7.224 -0.136 1.00 0.00 O ATOM 318 CB MET A 23 0.249 6.462 1.985 1.00 0.00 C ATOM 319 CG MET A 23 -0.616 5.505 2.807 1.00 0.00 C ATOM 320 SD MET A 23 -0.472 5.726 4.607 1.00 0.00 S ATOM 321 CE MET A 23 1.333 5.860 4.749 1.00 0.00 C ATOM 0 H MET A 23 0.753 4.954 -0.422 1.00 0.00 H new ATOM 0 HA MET A 23 -1.160 6.956 0.461 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.287 6.137 2.050 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.197 7.453 2.435 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.659 5.637 2.519 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.343 4.480 2.555 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.629 5.698 5.785 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.805 5.109 4.115 1.00 0.00 H new ATOM 0 HE3 MET A 23 1.650 6.854 4.432 1.00 0.00 H new ATOM 331 N TYR A 24 0.387 8.606 -0.733 1.00 0.00 N ATOM 332 CA TYR A 24 1.242 9.687 -1.114 1.00 0.00 C ATOM 333 C TYR A 24 0.730 10.900 -0.418 1.00 0.00 C ATOM 334 O TYR A 24 -0.422 11.293 -0.593 1.00 0.00 O ATOM 335 CB TYR A 24 1.306 9.902 -2.635 1.00 0.00 C ATOM 336 CG TYR A 24 2.095 11.112 -3.001 1.00 0.00 C ATOM 337 CD1 TYR A 24 3.376 11.282 -2.533 1.00 0.00 C ATOM 338 CD2 TYR A 24 1.508 12.108 -3.746 1.00 0.00 C ATOM 339 CE1 TYR A 24 4.058 12.449 -2.787 1.00 0.00 C ATOM 340 CE2 TYR A 24 2.190 13.274 -4.000 1.00 0.00 C ATOM 341 CZ TYR A 24 3.466 13.451 -3.520 1.00 0.00 C ATOM 342 OH TYR A 24 4.173 14.637 -3.809 1.00 0.00 O ATOM 0 H TYR A 24 -0.598 8.765 -0.943 1.00 0.00 H new ATOM 0 HA TYR A 24 2.268 9.461 -0.823 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.750 9.025 -3.106 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.294 9.997 -3.029 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.849 10.496 -1.963 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.509 11.974 -4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.062 12.579 -2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.721 14.055 -4.580 1.00 0.00 H new ATOM 0 HH TYR A 24 5.127 14.500 -3.632 1.00 0.00 H new ATOM 352 N ILE A 25 1.577 11.541 0.407 1.00 0.00 N ATOM 353 CA ILE A 25 1.232 12.714 1.150 1.00 0.00 C ATOM 354 C ILE A 25 2.268 13.757 0.906 1.00 0.00 C ATOM 355 O ILE A 25 3.458 13.561 1.148 1.00 0.00 O ATOM 356 CB ILE A 25 1.025 12.437 2.609 1.00 0.00 C ATOM 357 CG1 ILE A 25 2.042 11.478 3.251 1.00 0.00 C ATOM 358 CG2 ILE A 25 -0.429 11.984 2.826 1.00 0.00 C ATOM 359 CD1 ILE A 25 1.696 9.992 3.179 1.00 0.00 C ATOM 0 H ILE A 25 2.536 11.232 0.563 1.00 0.00 H new ATOM 0 HA ILE A 25 0.268 13.082 0.800 1.00 0.00 H new ATOM 0 HB ILE A 25 1.211 13.372 3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.009 11.630 2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.160 11.753 4.299 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.592 11.779 3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.108 12.772 2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -0.618 11.079 2.248 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.482 9.412 3.662 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.749 9.814 3.688 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.610 9.689 2.136 1.00 0.00 H new ATOM 371 N GLU A 26 1.841 14.915 0.374 1.00 0.00 N ATOM 372 CA GLU A 26 2.648 15.952 -0.191 1.00 0.00 C ATOM 373 C GLU A 26 3.571 16.706 0.705 1.00 0.00 C ATOM 374 O GLU A 26 4.622 17.166 0.262 1.00 0.00 O ATOM 375 CB GLU A 26 1.746 17.006 -0.856 1.00 0.00 C ATOM 376 CG GLU A 26 0.784 16.419 -1.890 1.00 0.00 C ATOM 377 CD GLU A 26 0.002 17.519 -2.593 1.00 0.00 C ATOM 378 OE1 GLU A 26 -0.866 18.162 -1.945 1.00 0.00 O ATOM 379 OE2 GLU A 26 0.203 17.687 -3.826 1.00 0.00 O ATOM 0 H GLU A 26 0.848 15.144 0.336 1.00 0.00 H new ATOM 0 HA GLU A 26 3.289 15.390 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.170 17.519 -0.085 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.372 17.757 -1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.343 15.839 -2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.093 15.732 -1.401 1.00 0.00 H new ATOM 386 N ALA A 27 3.209 16.901 1.986 1.00 0.00 N ATOM 387 CA ALA A 27 3.912 17.743 2.904 1.00 0.00 C ATOM 388 C ALA A 27 5.295 17.269 3.191 1.00 0.00 C ATOM 389 O ALA A 27 6.277 17.998 3.051 1.00 0.00 O ATOM 390 CB ALA A 27 3.125 17.870 4.219 1.00 0.00 C ATOM 0 H ALA A 27 2.391 16.453 2.399 1.00 0.00 H new ATOM 0 HA ALA A 27 4.001 18.718 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.671 18.513 4.909 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.146 18.303 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.000 16.883 4.665 1.00 0.00 H new ATOM 396 N LEU A 28 5.423 15.979 3.552 1.00 0.00 N ATOM 397 CA LEU A 28 6.681 15.338 3.779 1.00 0.00 C ATOM 398 C LEU A 28 7.207 14.775 2.503 1.00 0.00 C ATOM 399 O LEU A 28 8.395 14.481 2.383 1.00 0.00 O ATOM 400 CB LEU A 28 6.539 14.182 4.783 1.00 0.00 C ATOM 401 CG LEU A 28 5.890 14.554 6.127 1.00 0.00 C ATOM 402 CD1 LEU A 28 5.952 13.363 7.097 1.00 0.00 C ATOM 403 CD2 LEU A 28 6.529 15.801 6.765 1.00 0.00 C ATOM 0 H LEU A 28 4.623 15.361 3.690 1.00 0.00 H new ATOM 0 HA LEU A 28 7.363 16.089 4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.949 13.391 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.529 13.769 4.978 1.00 0.00 H new ATOM 0 HG LEU A 28 4.848 14.799 5.923 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.489 13.641 8.044 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.418 12.515 6.667 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.993 13.087 7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.034 16.020 7.711 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.588 15.616 6.944 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.418 16.651 6.092 1.00 0.00 H new ATOM 415 N ASP A 29 6.320 14.608 1.506 1.00 0.00 N ATOM 416 CA ASP A 29 6.598 14.237 0.153 1.00 0.00 C ATOM 417 C ASP A 29 7.152 12.861 0.017 1.00 0.00 C ATOM 418 O ASP A 29 8.190 12.625 -0.599 1.00 0.00 O ATOM 419 CB ASP A 29 7.426 15.331 -0.543 1.00 0.00 C ATOM 420 CG ASP A 29 7.253 15.358 -2.054 1.00 0.00 C ATOM 421 OD1 ASP A 29 6.544 14.497 -2.640 1.00 0.00 O ATOM 422 OD2 ASP A 29 7.819 16.293 -2.684 1.00 0.00 O ATOM 0 H ASP A 29 5.321 14.745 1.662 1.00 0.00 H new ATOM 0 HA ASP A 29 5.649 14.175 -0.380 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.144 16.302 -0.136 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.480 15.181 -0.309 1.00 0.00 H new ATOM 427 N LYS A 30 6.471 11.880 0.638 1.00 0.00 N ATOM 428 CA LYS A 30 6.880 10.511 0.669 1.00 0.00 C ATOM 429 C LYS A 30 5.831 9.615 0.103 1.00 0.00 C ATOM 430 O LYS A 30 4.641 9.744 0.381 1.00 0.00 O ATOM 431 CB LYS A 30 7.167 10.063 2.111 1.00 0.00 C ATOM 432 CG LYS A 30 8.206 10.920 2.839 1.00 0.00 C ATOM 433 CD LYS A 30 9.564 10.908 2.135 1.00 0.00 C ATOM 434 CE LYS A 30 10.673 11.647 2.887 1.00 0.00 C ATOM 435 NZ LYS A 30 10.714 13.084 2.534 1.00 0.00 N ATOM 0 H LYS A 30 5.599 12.049 1.139 1.00 0.00 H new ATOM 0 HA LYS A 30 7.784 10.437 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.236 10.081 2.677 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.511 9.029 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.844 11.946 2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.325 10.555 3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.872 9.873 1.983 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.451 11.355 1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.517 11.541 3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.635 11.189 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.128 13.623 3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.295 13.216 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.748 13.424 2.351 1.00 0.00 H new ATOM 449 N TYR A 31 6.284 8.630 -0.694 1.00 0.00 N ATOM 450 CA TYR A 31 5.472 7.600 -1.264 1.00 0.00 C ATOM 451 C TYR A 31 5.533 6.360 -0.440 1.00 0.00 C ATOM 452 O TYR A 31 6.535 6.069 0.213 1.00 0.00 O ATOM 453 CB TYR A 31 5.955 7.225 -2.676 1.00 0.00 C ATOM 454 CG TYR A 31 5.368 8.130 -3.702 1.00 0.00 C ATOM 455 CD1 TYR A 31 5.894 9.380 -3.936 1.00 0.00 C ATOM 456 CD2 TYR A 31 4.294 7.699 -4.446 1.00 0.00 C ATOM 457 CE1 TYR A 31 5.374 10.177 -4.927 1.00 0.00 C ATOM 458 CE2 TYR A 31 3.767 8.496 -5.435 1.00 0.00 C ATOM 459 CZ TYR A 31 4.309 9.737 -5.679 1.00 0.00 C ATOM 460 OH TYR A 31 3.769 10.553 -6.695 1.00 0.00 O ATOM 0 H TYR A 31 7.267 8.549 -0.954 1.00 0.00 H new ATOM 0 HA TYR A 31 4.456 7.992 -1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.043 7.280 -2.718 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.679 6.194 -2.896 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.720 9.736 -3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.862 6.728 -4.252 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.802 11.150 -5.116 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.928 8.148 -6.020 1.00 0.00 H new ATOM 0 HH TYR A 31 3.023 10.087 -7.127 1.00 0.00 H new ATOM 470 N ALA A 32 4.441 5.576 -0.451 1.00 0.00 N ATOM 471 CA ALA A 32 4.440 4.243 0.068 1.00 0.00 C ATOM 472 C ALA A 32 3.319 3.455 -0.518 1.00 0.00 C ATOM 473 O ALA A 32 2.327 3.990 -1.009 1.00 0.00 O ATOM 474 CB ALA A 32 4.281 4.222 1.599 1.00 0.00 C ATOM 0 H ALA A 32 3.541 5.873 -0.828 1.00 0.00 H new ATOM 0 HA ALA A 32 5.401 3.805 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.285 3.190 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.107 4.766 2.058 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.338 4.695 1.873 1.00 0.00 H new ATOM 480 N CYS A 33 3.452 2.117 -0.476 1.00 0.00 N ATOM 481 CA CYS A 33 2.363 1.197 -0.592 1.00 0.00 C ATOM 482 C CYS A 33 2.375 0.276 0.578 1.00 0.00 C ATOM 483 O CYS A 33 3.431 -0.203 0.988 1.00 0.00 O ATOM 484 CB CYS A 33 2.447 0.371 -1.888 1.00 0.00 C ATOM 485 SG CYS A 33 0.890 -0.477 -2.276 1.00 0.00 S ATOM 0 H CYS A 33 4.355 1.658 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 33 1.437 1.772 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.715 1.027 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.244 -0.366 -1.794 1.00 0.00 H new ATOM 490 N ASN A 34 1.197 -0.027 1.152 1.00 0.00 N ATOM 491 CA ASN A 34 1.013 -1.070 2.113 1.00 0.00 C ATOM 492 C ASN A 34 0.297 -2.191 1.441 1.00 0.00 C ATOM 493 O ASN A 34 -0.509 -1.980 0.537 1.00 0.00 O ATOM 494 CB ASN A 34 0.190 -0.622 3.332 1.00 0.00 C ATOM 495 CG ASN A 34 0.871 0.564 4.001 1.00 0.00 C ATOM 496 OD1 ASN A 34 1.934 0.442 4.608 1.00 0.00 O ATOM 497 ND2 ASN A 34 0.237 1.763 3.899 1.00 0.00 N ATOM 0 H ASN A 34 0.336 0.476 0.937 1.00 0.00 H new ATOM 0 HA ASN A 34 1.996 -1.367 2.479 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.818 -0.348 3.022 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.093 -1.445 4.040 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.642 2.593 4.333 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.644 1.833 3.389 1.00 0.00 H new ATOM 504 N CYS A 35 0.529 -3.444 1.871 1.00 0.00 N ATOM 505 CA CYS A 35 -0.002 -4.591 1.202 1.00 0.00 C ATOM 506 C CYS A 35 -1.160 -5.146 1.958 1.00 0.00 C ATOM 507 O CYS A 35 -1.531 -4.687 3.037 1.00 0.00 O ATOM 508 CB CYS A 35 1.036 -5.716 1.048 1.00 0.00 C ATOM 509 SG CYS A 35 2.611 -5.211 0.298 1.00 0.00 S ATOM 0 H CYS A 35 1.092 -3.664 2.693 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.306 -4.250 0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.239 -6.140 2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.601 -6.511 0.442 1.00 0.00 H new ATOM 514 N VAL A 36 -1.801 -6.177 1.379 1.00 0.00 N ATOM 515 CA VAL A 36 -2.821 -6.979 1.981 1.00 0.00 C ATOM 516 C VAL A 36 -2.199 -7.886 2.987 1.00 0.00 C ATOM 517 O VAL A 36 -0.983 -8.068 3.027 1.00 0.00 O ATOM 518 CB VAL A 36 -3.562 -7.723 0.911 1.00 0.00 C ATOM 519 CG1 VAL A 36 -4.802 -8.476 1.421 1.00 0.00 C ATOM 520 CG2 VAL A 36 -4.001 -6.752 -0.199 1.00 0.00 C ATOM 0 H VAL A 36 -1.592 -6.470 0.425 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.547 -6.358 2.506 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.863 -8.469 0.532 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.284 -8.989 0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.501 -9.206 2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.501 -7.767 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.538 -7.302 -0.972 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -4.654 -5.988 0.223 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.122 -6.278 -0.636 1.00 0.00 H new ATOM 530 N VAL A 37 -2.990 -8.494 3.890 1.00 0.00 N ATOM 531 CA VAL A 37 -2.509 -9.419 4.867 1.00 0.00 C ATOM 532 C VAL A 37 -2.131 -10.706 4.218 1.00 0.00 C ATOM 533 O VAL A 37 -2.942 -11.359 3.564 1.00 0.00 O ATOM 534 CB VAL A 37 -3.498 -9.650 5.971 1.00 0.00 C ATOM 535 CG1 VAL A 37 -2.894 -10.549 7.062 1.00 0.00 C ATOM 536 CG2 VAL A 37 -3.896 -8.293 6.575 1.00 0.00 C ATOM 0 H VAL A 37 -3.996 -8.336 3.941 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.624 -8.977 5.324 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.377 -10.150 5.565 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.628 -10.704 7.853 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.618 -11.511 6.629 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.007 -10.071 7.478 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.615 -8.449 7.379 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.010 -7.798 6.972 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.345 -7.669 5.803 1.00 0.00 H new ATOM 546 N GLY A 38 -0.852 -11.106 4.336 1.00 0.00 N ATOM 547 CA GLY A 38 -0.301 -12.253 3.684 1.00 0.00 C ATOM 548 C GLY A 38 0.325 -11.961 2.363 1.00 0.00 C ATOM 549 O GLY A 38 0.534 -12.878 1.570 1.00 0.00 O ATOM 0 H GLY A 38 -0.173 -10.608 4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.447 -12.704 4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.090 -12.992 3.545 1.00 0.00 H new ATOM 553 N TYR A 39 0.676 -10.694 2.083 1.00 0.00 N ATOM 554 CA TYR A 39 1.324 -10.284 0.876 1.00 0.00 C ATOM 555 C TYR A 39 2.622 -9.631 1.206 1.00 0.00 C ATOM 556 O TYR A 39 2.748 -8.879 2.171 1.00 0.00 O ATOM 557 CB TYR A 39 0.479 -9.309 0.038 1.00 0.00 C ATOM 558 CG TYR A 39 -0.403 -10.076 -0.884 1.00 0.00 C ATOM 559 CD1 TYR A 39 -1.604 -10.587 -0.450 1.00 0.00 C ATOM 560 CD2 TYR A 39 0.012 -10.336 -2.170 1.00 0.00 C ATOM 561 CE1 TYR A 39 -2.376 -11.355 -1.290 1.00 0.00 C ATOM 562 CE2 TYR A 39 -0.737 -11.134 -3.002 1.00 0.00 C ATOM 563 CZ TYR A 39 -1.926 -11.660 -2.553 1.00 0.00 C ATOM 564 OH TYR A 39 -2.644 -12.570 -3.356 1.00 0.00 O ATOM 0 H TYR A 39 0.501 -9.921 2.726 1.00 0.00 H new ATOM 0 HA TYR A 39 1.474 -11.184 0.279 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.123 -8.679 0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.130 -8.646 -0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.942 -10.384 0.555 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.936 -9.908 -2.530 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.337 -11.719 -0.957 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.393 -11.347 -4.004 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.019 -12.099 -4.129 1.00 0.00 H new ATOM 574 N ILE A 40 3.653 -9.949 0.402 1.00 0.00 N ATOM 575 CA ILE A 40 4.992 -9.472 0.553 1.00 0.00 C ATOM 576 C ILE A 40 5.478 -8.940 -0.751 1.00 0.00 C ATOM 577 O ILE A 40 4.816 -9.015 -1.786 1.00 0.00 O ATOM 578 CB ILE A 40 5.917 -10.539 1.060 1.00 0.00 C ATOM 579 CG1 ILE A 40 5.770 -11.813 0.211 1.00 0.00 C ATOM 580 CG2 ILE A 40 5.617 -10.799 2.546 1.00 0.00 C ATOM 581 CD1 ILE A 40 6.900 -12.819 0.426 1.00 0.00 C ATOM 0 H ILE A 40 3.545 -10.574 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 40 4.985 -8.676 1.297 1.00 0.00 H new ATOM 0 HB ILE A 40 6.953 -10.212 0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.819 -12.290 0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.735 -11.537 -0.843 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.285 -11.574 2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.769 -9.881 3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.583 -11.127 2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.733 -13.693 -0.203 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.852 -12.358 0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.922 -13.124 1.472 1.00 0.00 H new ATOM 593 N GLY A 41 6.688 -8.355 -0.737 1.00 0.00 N ATOM 594 CA GLY A 41 7.230 -7.614 -1.834 1.00 0.00 C ATOM 595 C GLY A 41 6.952 -6.163 -1.633 1.00 0.00 C ATOM 596 O GLY A 41 5.944 -5.771 -1.046 1.00 0.00 O ATOM 0 H GLY A 41 7.313 -8.399 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.304 -7.784 -1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 41 6.789 -7.954 -2.771 1.00 0.00 H new ATOM 600 N GLU A 42 7.829 -5.279 -2.139 1.00 0.00 N ATOM 601 CA GLU A 42 7.658 -3.866 -2.006 1.00 0.00 C ATOM 602 C GLU A 42 6.520 -3.371 -2.831 1.00 0.00 C ATOM 603 O GLU A 42 5.776 -2.479 -2.427 1.00 0.00 O ATOM 604 CB GLU A 42 8.962 -3.111 -2.310 1.00 0.00 C ATOM 605 CG GLU A 42 9.421 -3.143 -3.769 1.00 0.00 C ATOM 606 CD GLU A 42 10.842 -2.617 -3.924 1.00 0.00 C ATOM 607 OE1 GLU A 42 11.109 -1.444 -3.552 1.00 0.00 O ATOM 608 OE2 GLU A 42 11.707 -3.374 -4.439 1.00 0.00 O ATOM 0 H GLU A 42 8.670 -5.549 -2.649 1.00 0.00 H new ATOM 0 HA GLU A 42 7.406 -3.662 -0.965 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.836 -2.071 -2.010 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.755 -3.528 -1.689 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.368 -4.165 -4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.743 -2.544 -4.377 1.00 0.00 H new ATOM 615 N ARG A 43 6.303 -4.009 -3.996 1.00 0.00 N ATOM 616 CA ARG A 43 5.213 -3.762 -4.889 1.00 0.00 C ATOM 617 C ARG A 43 4.060 -4.676 -4.657 1.00 0.00 C ATOM 618 O ARG A 43 3.161 -4.756 -5.493 1.00 0.00 O ATOM 619 CB ARG A 43 5.699 -3.813 -6.348 1.00 0.00 C ATOM 620 CG ARG A 43 6.339 -5.121 -6.817 1.00 0.00 C ATOM 621 CD ARG A 43 7.840 -5.056 -7.105 1.00 0.00 C ATOM 622 NE ARG A 43 8.038 -4.261 -8.349 1.00 0.00 N ATOM 623 CZ ARG A 43 9.254 -3.873 -8.835 1.00 0.00 C ATOM 624 NH1 ARG A 43 10.424 -4.124 -8.179 1.00 0.00 N ATOM 625 NH2 ARG A 43 9.341 -3.241 -10.042 1.00 0.00 N ATOM 0 H ARG A 43 6.927 -4.742 -4.334 1.00 0.00 H new ATOM 0 HA ARG A 43 4.841 -2.758 -4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.850 -3.599 -6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.422 -3.010 -6.494 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.166 -5.883 -6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.828 -5.451 -7.721 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.368 -4.595 -6.270 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.248 -6.059 -7.225 1.00 0.00 H new ATOM 0 HE ARG A 43 7.208 -3.987 -8.874 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.413 -4.620 -7.288 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.310 -3.815 -8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.496 -3.057 -10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.251 -2.952 -10.402 1.00 0.00 H new ATOM 639 N CYS A 44 4.023 -5.377 -3.509 1.00 0.00 N ATOM 640 CA CYS A 44 2.961 -6.211 -3.038 1.00 0.00 C ATOM 641 C CYS A 44 2.552 -7.322 -3.943 1.00 0.00 C ATOM 642 O CYS A 44 1.371 -7.608 -4.138 1.00 0.00 O ATOM 643 CB CYS A 44 1.723 -5.408 -2.605 1.00 0.00 C ATOM 644 SG CYS A 44 2.087 -4.147 -1.349 1.00 0.00 S ATOM 0 H CYS A 44 4.806 -5.357 -2.855 1.00 0.00 H new ATOM 0 HA CYS A 44 3.409 -6.689 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.288 -4.925 -3.480 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.972 -6.094 -2.214 1.00 0.00 H new ATOM 649 N GLN A 45 3.528 -8.018 -4.552 1.00 0.00 N ATOM 650 CA GLN A 45 3.267 -8.913 -5.637 1.00 0.00 C ATOM 651 C GLN A 45 2.996 -10.320 -5.229 1.00 0.00 C ATOM 652 O GLN A 45 2.197 -11.017 -5.852 1.00 0.00 O ATOM 653 CB GLN A 45 4.462 -8.877 -6.603 1.00 0.00 C ATOM 654 CG GLN A 45 4.106 -9.318 -8.025 1.00 0.00 C ATOM 655 CD GLN A 45 5.359 -9.484 -8.872 1.00 0.00 C ATOM 656 OE1 GLN A 45 5.737 -10.590 -9.255 1.00 0.00 O ATOM 657 NE2 GLN A 45 6.031 -8.336 -9.159 1.00 0.00 N ATOM 0 H GLN A 45 4.512 -7.959 -4.288 1.00 0.00 H new ATOM 0 HA GLN A 45 2.350 -8.565 -6.113 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.864 -7.864 -6.634 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.251 -9.522 -6.217 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.558 -10.259 -7.991 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.447 -8.581 -8.484 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.679 -7.441 -8.820 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.886 -8.371 -9.714 1.00 0.00 H new ATOM 666 N TYR A 46 3.680 -10.821 -4.185 1.00 0.00 N ATOM 667 CA TYR A 46 3.680 -12.214 -3.865 1.00 0.00 C ATOM 668 C TYR A 46 2.847 -12.461 -2.656 1.00 0.00 C ATOM 669 O TYR A 46 2.866 -11.679 -1.706 1.00 0.00 O ATOM 670 CB TYR A 46 5.080 -12.798 -3.606 1.00 0.00 C ATOM 671 CG TYR A 46 6.147 -12.172 -4.436 1.00 0.00 C ATOM 672 CD1 TYR A 46 6.191 -12.353 -5.798 1.00 0.00 C ATOM 673 CD2 TYR A 46 7.114 -11.406 -3.831 1.00 0.00 C ATOM 674 CE1 TYR A 46 7.181 -11.767 -6.550 1.00 0.00 C ATOM 675 CE2 TYR A 46 8.107 -10.810 -4.573 1.00 0.00 C ATOM 676 CZ TYR A 46 8.126 -10.978 -5.937 1.00 0.00 C ATOM 677 OH TYR A 46 9.097 -10.303 -6.708 1.00 0.00 O ATOM 0 H TYR A 46 4.242 -10.250 -3.553 1.00 0.00 H new ATOM 0 HA TYR A 46 3.273 -12.713 -4.744 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.329 -12.671 -2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.060 -13.870 -3.802 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.441 -12.961 -6.282 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.094 -11.270 -2.760 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.217 -11.925 -7.618 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.866 -10.215 -4.088 1.00 0.00 H new ATOM 0 HH TYR A 46 9.686 -9.790 -6.116 1.00 0.00 H new ATOM 687 N ARG A 47 2.156 -13.614 -2.591 1.00 0.00 N ATOM 688 CA ARG A 47 1.424 -14.016 -1.429 1.00 0.00 C ATOM 689 C ARG A 47 2.291 -14.963 -0.672 1.00 0.00 C ATOM 690 O ARG A 47 2.842 -15.916 -1.221 1.00 0.00 O ATOM 691 CB ARG A 47 0.098 -14.698 -1.801 1.00 0.00 C ATOM 692 CG ARG A 47 -0.791 -15.077 -0.615 1.00 0.00 C ATOM 693 CD ARG A 47 -2.106 -15.765 -0.989 1.00 0.00 C ATOM 694 NE ARG A 47 -3.115 -14.739 -1.373 1.00 0.00 N ATOM 695 CZ ARG A 47 -4.192 -14.382 -0.614 1.00 0.00 C ATOM 696 NH1 ARG A 47 -4.355 -14.774 0.683 1.00 0.00 N ATOM 697 NH2 ARG A 47 -5.158 -13.566 -1.128 1.00 0.00 N ATOM 0 H ARG A 47 2.105 -14.281 -3.361 1.00 0.00 H new ATOM 0 HA ARG A 47 1.171 -13.141 -0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.463 -14.033 -2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.319 -15.599 -2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.228 -15.736 0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.019 -14.175 -0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.944 -16.457 -1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.473 -16.353 -0.148 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.992 -14.268 -2.269 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.652 -15.363 1.130 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.180 -14.478 1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.077 -13.220 -2.084 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.960 -13.303 -0.556 1.00 0.00 H new ATOM 711 N ASP A 48 2.484 -14.680 0.628 1.00 0.00 N ATOM 712 CA ASP A 48 3.350 -15.397 1.513 1.00 0.00 C ATOM 713 C ASP A 48 2.573 -16.488 2.165 1.00 0.00 C ATOM 714 O ASP A 48 1.770 -16.255 3.067 1.00 0.00 O ATOM 715 CB ASP A 48 3.964 -14.434 2.544 1.00 0.00 C ATOM 716 CG ASP A 48 5.176 -15.049 3.229 1.00 0.00 C ATOM 717 OD1 ASP A 48 6.050 -15.599 2.506 1.00 0.00 O ATOM 718 OD2 ASP A 48 5.269 -14.977 4.484 1.00 0.00 O ATOM 0 H ASP A 48 2.007 -13.905 1.089 1.00 0.00 H new ATOM 0 HA ASP A 48 4.175 -15.844 0.958 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.255 -13.507 2.049 1.00 0.00 H new ATOM 0 HB3 ASP A 48 3.215 -14.174 3.292 1.00 0.00 H new ATOM 723 N LEU A 49 2.752 -17.736 1.699 1.00 0.00 N ATOM 724 CA LEU A 49 1.867 -18.821 1.994 1.00 0.00 C ATOM 725 C LEU A 49 2.238 -19.589 3.214 1.00 0.00 C ATOM 726 O LEU A 49 1.420 -20.328 3.760 1.00 0.00 O ATOM 727 CB LEU A 49 1.817 -19.778 0.790 1.00 0.00 C ATOM 728 CG LEU A 49 1.212 -19.142 -0.473 1.00 0.00 C ATOM 729 CD1 LEU A 49 1.554 -19.981 -1.716 1.00 0.00 C ATOM 730 CD2 LEU A 49 -0.313 -18.968 -0.359 1.00 0.00 C ATOM 0 H LEU A 49 3.534 -17.999 1.100 1.00 0.00 H new ATOM 0 HA LEU A 49 0.891 -18.377 2.191 1.00 0.00 H new ATOM 0 HB2 LEU A 49 2.827 -20.121 0.566 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.233 -20.658 1.059 1.00 0.00 H new ATOM 0 HG LEU A 49 1.652 -18.150 -0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.118 -19.516 -2.600 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.636 -20.036 -1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.150 -20.987 -1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -0.697 -18.515 -1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.780 -19.942 -0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.543 -18.323 0.489 1.00 0.00 H new ATOM 742 N LYS A 50 3.476 -19.431 3.719 1.00 0.00 N ATOM 743 CA LYS A 50 4.056 -20.271 4.719 1.00 0.00 C ATOM 744 C LYS A 50 3.342 -20.315 6.026 1.00 0.00 C ATOM 745 O LYS A 50 3.182 -21.379 6.622 1.00 0.00 O ATOM 746 CB LYS A 50 5.536 -19.940 4.980 1.00 0.00 C ATOM 747 CG LYS A 50 6.444 -20.220 3.781 1.00 0.00 C ATOM 748 CD LYS A 50 6.784 -18.992 2.933 1.00 0.00 C ATOM 749 CE LYS A 50 7.928 -18.152 3.502 1.00 0.00 C ATOM 750 NZ LYS A 50 8.262 -17.062 2.558 1.00 0.00 N ATOM 0 H LYS A 50 4.100 -18.683 3.415 1.00 0.00 H new ATOM 0 HA LYS A 50 3.958 -21.261 4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.622 -18.888 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.885 -20.521 5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.372 -20.663 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.963 -20.962 3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.049 -19.318 1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.896 -18.367 2.842 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.641 -17.735 4.467 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.803 -18.779 3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.192 -16.665 2.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.288 -17.438 1.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.540 -16.316 2.620 1.00 0.00 H new ATOM 764 N TRP A 51 2.847 -19.164 6.514 1.00 0.00 N ATOM 765 CA TRP A 51 2.250 -19.056 7.809 1.00 0.00 C ATOM 766 C TRP A 51 0.831 -19.505 7.884 1.00 0.00 C ATOM 767 O TRP A 51 0.354 -19.925 8.937 1.00 0.00 O ATOM 768 CB TRP A 51 2.387 -17.617 8.336 1.00 0.00 C ATOM 769 CG TRP A 51 1.750 -16.508 7.535 1.00 0.00 C ATOM 770 CD1 TRP A 51 2.274 -15.762 6.518 1.00 0.00 C ATOM 771 CD2 TRP A 51 0.433 -15.982 7.783 1.00 0.00 C ATOM 772 NE1 TRP A 51 1.378 -14.806 6.119 1.00 0.00 N ATOM 773 CE2 TRP A 51 0.242 -14.925 6.885 1.00 0.00 C ATOM 774 CE3 TRP A 51 -0.537 -16.325 8.685 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -0.924 -14.209 6.892 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -1.708 -15.603 8.678 1.00 0.00 C ATOM 777 CH2 TRP A 51 -1.897 -14.565 7.796 1.00 0.00 C ATOM 0 H TRP A 51 2.862 -18.286 5.995 1.00 0.00 H new ATOM 0 HA TRP A 51 2.802 -19.748 8.444 1.00 0.00 H new ATOM 0 HB2 TRP A 51 1.966 -17.588 9.341 1.00 0.00 H new ATOM 0 HB3 TRP A 51 3.450 -17.395 8.429 1.00 0.00 H new ATOM 0 HD1 TRP A 51 3.255 -15.905 6.090 1.00 0.00 H new ATOM 0 HE1 TRP A 51 1.528 -14.121 5.378 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -0.388 -17.137 9.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -1.076 -13.388 6.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -2.492 -15.856 9.377 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -2.828 -14.018 7.814 1.00 0.00 H new ATOM 788 N TRP A 52 0.096 -19.463 6.759 1.00 0.00 N ATOM 789 CA TRP A 52 -1.299 -19.764 6.658 1.00 0.00 C ATOM 790 C TRP A 52 -1.669 -21.146 7.072 1.00 0.00 C ATOM 791 O TRP A 52 -2.741 -21.363 7.636 1.00 0.00 O ATOM 792 CB TRP A 52 -1.832 -19.536 5.233 1.00 0.00 C ATOM 793 CG TRP A 52 -1.811 -18.103 4.757 1.00 0.00 C ATOM 794 CD1 TRP A 52 -0.729 -17.354 4.395 1.00 0.00 C ATOM 795 CD2 TRP A 52 -2.959 -17.253 4.573 1.00 0.00 C ATOM 796 NE1 TRP A 52 -1.125 -16.109 3.983 1.00 0.00 N ATOM 797 CE2 TRP A 52 -2.491 -16.019 4.108 1.00 0.00 C ATOM 798 CE3 TRP A 52 -4.295 -17.465 4.773 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -3.361 -14.992 3.861 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -5.162 -16.432 4.507 1.00 0.00 C ATOM 801 CH2 TRP A 52 -4.702 -15.213 4.068 1.00 0.00 C ATOM 0 H TRP A 52 0.503 -19.202 5.861 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.762 -19.071 7.361 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.244 -20.140 4.542 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.857 -19.903 5.183 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.295 -17.695 4.429 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.509 -15.372 3.641 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.659 -18.417 5.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.004 -14.034 3.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -6.223 -16.581 4.645 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.406 -14.415 3.883 1.00 0.00 H new ATOM 812 N GLU A 53 -0.801 -22.140 6.812 1.00 0.00 N ATOM 813 CA GLU A 53 -1.021 -23.503 7.184 1.00 0.00 C ATOM 814 C GLU A 53 0.102 -24.046 7.999 1.00 0.00 C ATOM 815 O GLU A 53 0.539 -25.182 7.820 1.00 0.00 O ATOM 816 CB GLU A 53 -1.260 -24.364 5.933 1.00 0.00 C ATOM 817 CG GLU A 53 -2.053 -25.644 6.203 1.00 0.00 C ATOM 818 CD GLU A 53 -2.066 -26.609 5.025 1.00 0.00 C ATOM 819 OE1 GLU A 53 -2.351 -26.175 3.876 1.00 0.00 O ATOM 820 OE2 GLU A 53 -1.804 -27.819 5.257 1.00 0.00 O ATOM 0 H GLU A 53 0.083 -21.990 6.327 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.913 -23.537 7.809 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.792 -23.769 5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.297 -24.630 5.498 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.629 -26.148 7.071 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.079 -25.380 6.457 1.00 0.00 H new ATOM 827 N LEU A 54 0.616 -23.270 8.970 1.00 0.00 N ATOM 828 CA LEU A 54 1.658 -23.729 9.834 1.00 0.00 C ATOM 829 C LEU A 54 1.538 -23.073 11.202 1.00 0.00 C ATOM 830 O LEU A 54 0.745 -23.588 12.036 1.00 0.00 O ATOM 831 CB LEU A 54 3.033 -23.504 9.180 1.00 0.00 C ATOM 832 CG LEU A 54 4.232 -24.176 9.870 1.00 0.00 C ATOM 833 CD1 LEU A 54 4.137 -25.711 9.871 1.00 0.00 C ATOM 834 CD2 LEU A 54 5.545 -23.735 9.199 1.00 0.00 C ATOM 835 OXT LEU A 54 2.210 -22.046 11.486 1.00 0.00 O ATOM 0 H LEU A 54 0.306 -22.316 9.157 1.00 0.00 H new ATOM 0 HA LEU A 54 1.556 -24.803 9.990 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.986 -23.861 8.151 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.220 -22.431 9.136 1.00 0.00 H new ATOM 0 HG LEU A 54 4.218 -23.853 10.911 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.010 -26.129 10.371 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.234 -26.019 10.399 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.099 -26.074 8.844 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.387 -24.217 9.696 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.531 -24.023 8.148 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.648 -22.653 9.278 1.00 0.00 H new