USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 36 CYS SG : rot -40:sc= -0.0528 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.19 K(o=0.49,f=-0.82) USER MOD Set 1.3: A 55 CYS SG : rot 97:sc= 0.328 USER MOD Set 1.4: A 58 CYS SG : rot 57:sc= 0.405 USER MOD Set 2.1: A 17 CYS SG : rot -128:sc= -1.73! USER MOD Set 2.2: A 20 CYS SG : rot 142:sc= -1.22! USER MOD Set 2.3: A 41 HIS : no HD1:sc= -3.63! C(o=-9.3!,f=-8.9!) USER MOD Set 2.4: A 44 CYS SG : rot 30:sc= -2.77! USER MOD Single : A 16 ASN : amide:sc= -0.507 K(o=-0.51,f=-2!) USER MOD Single : A 25 HIS : no HD1:sc= -2.16 K(o=-2.2,f=-1.5) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0155 USER MOD Single : A 27 SER OG : rot -147:sc= -1.54! USER MOD Single : A 32 HIS : no HD1:sc= -0.0671 X(o=-0.067,f=-0.013) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -146:sc= -0.393 (180deg=-1.73!) USER MOD Single : A 53 TYR OH : rot -140:sc= -0.0358 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.785 -1.630 6.039 1.00 0.00 N ATOM 94 CA ASN A 16 -8.013 -0.359 5.363 1.00 0.00 C ATOM 95 C ASN A 16 -6.697 0.165 4.799 1.00 0.00 C ATOM 96 O ASN A 16 -5.620 -0.300 5.173 1.00 0.00 O ATOM 97 CB ASN A 16 -8.634 0.679 6.319 1.00 0.00 C ATOM 98 CG ASN A 16 -7.795 0.946 7.565 1.00 0.00 C ATOM 99 OD1 ASN A 16 -6.579 0.750 7.579 1.00 0.00 O ATOM 100 ND2 ASN A 16 -8.437 1.423 8.620 1.00 0.00 N ATOM 0 HA ASN A 16 -8.717 -0.524 4.548 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.777 1.616 5.780 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.622 0.333 6.624 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.924 1.639 9.475 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.445 1.575 8.578 1.00 0.00 H new ATOM 107 N CYS A 17 -6.788 1.104 3.872 1.00 0.00 N ATOM 108 CA CYS A 17 -5.608 1.752 3.323 1.00 0.00 C ATOM 109 C CYS A 17 -5.297 3.033 4.095 1.00 0.00 C ATOM 110 O CYS A 17 -5.994 4.036 3.933 1.00 0.00 O ATOM 111 CB CYS A 17 -5.827 2.108 1.856 1.00 0.00 C ATOM 112 SG CYS A 17 -4.481 3.119 1.172 1.00 0.00 S ATOM 0 H CYS A 17 -7.670 1.436 3.482 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.773 1.057 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.919 1.191 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.769 2.647 1.754 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.978 4.179 0.607 1.00 0.00 H new ATOM 117 N PRO A 18 -4.220 3.045 4.903 1.00 0.00 N ATOM 118 CA PRO A 18 -3.815 4.242 5.651 1.00 0.00 C ATOM 119 C PRO A 18 -3.204 5.296 4.729 1.00 0.00 C ATOM 120 O PRO A 18 -3.115 6.471 5.081 1.00 0.00 O ATOM 121 CB PRO A 18 -2.773 3.707 6.642 1.00 0.00 C ATOM 122 CG PRO A 18 -2.200 2.507 5.969 1.00 0.00 C ATOM 123 CD PRO A 18 -3.329 1.896 5.176 1.00 0.00 C ATOM 0 HA PRO A 18 -4.654 4.737 6.139 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.004 4.451 6.849 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.230 3.446 7.597 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.371 2.784 5.318 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.809 1.799 6.700 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.970 1.438 4.254 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.841 1.117 5.741 1.00 0.00 H new ATOM 131 N ILE A 19 -2.815 4.859 3.528 1.00 0.00 N ATOM 132 CA ILE A 19 -2.169 5.735 2.551 1.00 0.00 C ATOM 133 C ILE A 19 -3.113 6.864 2.117 1.00 0.00 C ATOM 134 O ILE A 19 -2.663 7.918 1.671 1.00 0.00 O ATOM 135 CB ILE A 19 -1.695 4.943 1.293 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.000 3.628 1.699 1.00 0.00 C ATOM 137 CG2 ILE A 19 -0.752 5.800 0.443 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.264 3.815 2.513 1.00 0.00 C ATOM 0 H ILE A 19 -2.938 3.898 3.209 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.295 6.165 3.040 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.575 4.696 0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.701 3.023 2.273 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.757 3.066 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.431 5.232 -0.430 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.272 6.701 0.118 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.120 6.078 1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.688 2.841 2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.987 4.392 1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.028 4.348 3.434 1.00 0.00 H new ATOM 150 N CYS A 20 -4.424 6.645 2.260 1.00 0.00 N ATOM 151 CA CYS A 20 -5.412 7.653 1.855 1.00 0.00 C ATOM 152 C CYS A 20 -6.781 7.401 2.504 1.00 0.00 C ATOM 153 O CYS A 20 -7.795 7.923 2.040 1.00 0.00 O ATOM 154 CB CYS A 20 -5.559 7.662 0.329 1.00 0.00 C ATOM 155 SG CYS A 20 -6.345 6.163 -0.333 1.00 0.00 S ATOM 0 H CYS A 20 -4.823 5.790 2.648 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.051 8.623 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.147 8.531 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.573 7.775 -0.122 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.135 6.484 -1.314 1.00 0.00 H new ATOM 160 N LEU A 21 -6.803 6.602 3.576 1.00 0.00 N ATOM 161 CA LEU A 21 -8.034 6.330 4.338 1.00 0.00 C ATOM 162 C LEU A 21 -9.131 5.690 3.472 1.00 0.00 C ATOM 163 O LEU A 21 -10.320 5.945 3.675 1.00 0.00 O ATOM 164 CB LEU A 21 -8.555 7.623 4.988 1.00 0.00 C ATOM 165 CG LEU A 21 -7.598 8.287 5.993 1.00 0.00 C ATOM 166 CD1 LEU A 21 -8.214 9.560 6.566 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.226 7.315 7.112 1.00 0.00 C ATOM 0 H LEU A 21 -5.977 6.127 3.941 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.778 5.610 5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.782 8.340 4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.493 7.402 5.497 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.685 8.559 5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.520 10.013 7.274 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.417 10.262 5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.146 9.316 7.076 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.549 7.806 7.811 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.128 7.004 7.639 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.735 6.440 6.686 1.00 0.00 H new ATOM 179 N GLU A 22 -8.729 4.845 2.526 1.00 0.00 N ATOM 180 CA GLU A 22 -9.685 4.099 1.696 1.00 0.00 C ATOM 181 C GLU A 22 -9.764 2.645 2.156 1.00 0.00 C ATOM 182 O GLU A 22 -9.128 2.268 3.139 1.00 0.00 O ATOM 183 CB GLU A 22 -9.293 4.152 0.210 1.00 0.00 C ATOM 184 CG GLU A 22 -9.511 5.512 -0.442 1.00 0.00 C ATOM 185 CD GLU A 22 -9.309 5.476 -1.951 1.00 0.00 C ATOM 186 OE1 GLU A 22 -10.241 5.062 -2.671 1.00 0.00 O ATOM 187 OE2 GLU A 22 -8.220 5.859 -2.424 1.00 0.00 O ATOM 0 H GLU A 22 -7.750 4.656 2.311 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.662 4.568 1.811 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.242 3.878 0.112 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.869 3.404 -0.334 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.521 5.859 -0.222 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.823 6.235 -0.004 1.00 0.00 H new ATOM 194 N ASP A 23 -10.532 1.836 1.434 1.00 0.00 N ATOM 195 CA ASP A 23 -10.683 0.411 1.746 1.00 0.00 C ATOM 196 C ASP A 23 -9.491 -0.389 1.209 1.00 0.00 C ATOM 197 O ASP A 23 -8.726 0.107 0.372 1.00 0.00 O ATOM 198 CB ASP A 23 -12.000 -0.120 1.148 1.00 0.00 C ATOM 199 CG ASP A 23 -12.249 -1.594 1.452 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.800 -1.903 2.533 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.898 -2.451 0.612 1.00 0.00 O ATOM 0 H ASP A 23 -11.066 2.142 0.621 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.713 0.291 2.829 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.831 0.469 1.536 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.984 0.024 0.068 1.00 0.00 H new ATOM 206 N ILE A 24 -9.320 -1.609 1.722 1.00 0.00 N ATOM 207 CA ILE A 24 -8.278 -2.525 1.262 1.00 0.00 C ATOM 208 C ILE A 24 -8.622 -3.958 1.673 1.00 0.00 C ATOM 209 O ILE A 24 -9.331 -4.176 2.656 1.00 0.00 O ATOM 210 CB ILE A 24 -6.865 -2.117 1.798 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.042 -1.467 0.670 1.00 0.00 C ATOM 212 CG2 ILE A 24 -6.109 -3.302 2.410 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.621 -1.126 1.057 1.00 0.00 C ATOM 0 H ILE A 24 -9.902 -1.989 2.469 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.237 -2.467 0.174 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.013 -1.392 2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.022 -2.143 -0.185 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.547 -0.557 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.135 -2.967 2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.682 -3.707 3.244 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.972 -4.076 1.654 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.111 -0.673 0.207 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.629 -0.425 1.891 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.096 -2.035 1.352 1.00 0.00 H new ATOM 225 N HIS A 25 -8.119 -4.929 0.910 1.00 0.00 N ATOM 226 CA HIS A 25 -8.365 -6.343 1.183 1.00 0.00 C ATOM 227 C HIS A 25 -7.147 -7.179 0.790 1.00 0.00 C ATOM 228 O HIS A 25 -6.276 -6.708 0.057 1.00 0.00 O ATOM 229 CB HIS A 25 -9.631 -6.832 0.457 1.00 0.00 C ATOM 230 CG HIS A 25 -9.643 -6.581 -1.025 1.00 0.00 C ATOM 231 ND1 HIS A 25 -9.906 -7.561 -1.955 1.00 0.00 N ATOM 232 CD2 HIS A 25 -9.469 -5.439 -1.730 1.00 0.00 C ATOM 233 CE1 HIS A 25 -9.894 -7.033 -3.164 1.00 0.00 C ATOM 234 NE2 HIS A 25 -9.632 -5.743 -3.059 1.00 0.00 N ATOM 0 H HIS A 25 -7.534 -4.758 0.092 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.532 -6.464 2.253 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.742 -7.902 0.631 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.499 -6.345 0.901 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.243 -4.465 -1.321 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -10.069 -7.567 -4.086 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -9.562 -5.084 -3.834 1.00 0.00 H new ATOM 243 N THR A 26 -7.106 -8.415 1.279 1.00 0.00 N ATOM 244 CA THR A 26 -5.937 -9.285 1.144 1.00 0.00 C ATOM 245 C THR A 26 -5.632 -9.662 -0.311 1.00 0.00 C ATOM 246 O THR A 26 -4.494 -10.004 -0.640 1.00 0.00 O ATOM 247 CB THR A 26 -6.131 -10.571 1.980 1.00 0.00 C ATOM 248 OG1 THR A 26 -7.438 -11.110 1.734 1.00 0.00 O ATOM 249 CG2 THR A 26 -5.966 -10.290 3.473 1.00 0.00 C ATOM 0 H THR A 26 -7.883 -8.844 1.781 1.00 0.00 H new ATOM 0 HA THR A 26 -5.084 -8.717 1.515 1.00 0.00 H new ATOM 0 HB THR A 26 -5.369 -11.291 1.682 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.560 -11.926 2.263 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.108 -11.213 4.035 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.965 -9.901 3.662 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.707 -9.555 3.789 1.00 0.00 H new ATOM 257 N SER A 27 -6.646 -9.615 -1.172 1.00 0.00 N ATOM 258 CA SER A 27 -6.466 -9.938 -2.586 1.00 0.00 C ATOM 259 C SER A 27 -5.430 -9.007 -3.226 1.00 0.00 C ATOM 260 O SER A 27 -5.661 -7.802 -3.373 1.00 0.00 O ATOM 261 CB SER A 27 -7.803 -9.845 -3.328 1.00 0.00 C ATOM 262 OG SER A 27 -7.671 -10.240 -4.682 1.00 0.00 O ATOM 0 H SER A 27 -7.599 -9.357 -0.916 1.00 0.00 H new ATOM 0 HA SER A 27 -6.098 -10.961 -2.661 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.540 -10.477 -2.833 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.177 -8.822 -3.281 1.00 0.00 H new ATOM 0 HG SER A 27 -8.292 -9.722 -5.236 1.00 0.00 H new ATOM 268 N ARG A 28 -4.291 -9.581 -3.612 1.00 0.00 N ATOM 269 CA ARG A 28 -3.162 -8.807 -4.133 1.00 0.00 C ATOM 270 C ARG A 28 -3.102 -8.860 -5.658 1.00 0.00 C ATOM 271 O ARG A 28 -2.072 -8.544 -6.265 1.00 0.00 O ATOM 272 CB ARG A 28 -1.829 -9.292 -3.530 1.00 0.00 C ATOM 273 CG ARG A 28 -1.507 -10.771 -3.758 1.00 0.00 C ATOM 274 CD ARG A 28 -2.236 -11.679 -2.772 1.00 0.00 C ATOM 275 NE ARG A 28 -1.889 -13.089 -2.966 1.00 0.00 N ATOM 276 CZ ARG A 28 -1.086 -13.782 -2.158 1.00 0.00 C ATOM 277 NH1 ARG A 28 -0.478 -13.185 -1.137 1.00 0.00 N ATOM 278 NH2 ARG A 28 -0.878 -15.070 -2.386 1.00 0.00 N ATOM 0 H ARG A 28 -4.124 -10.587 -3.574 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.319 -7.770 -3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.021 -8.693 -3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.844 -9.102 -2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.782 -11.048 -4.776 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.432 -10.925 -3.665 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.988 -11.381 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.312 -11.551 -2.888 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.287 -13.572 -3.771 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.624 -12.190 -0.967 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.135 -13.722 -0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.331 -15.528 -3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.265 -15.604 -1.771 1.00 0.00 H new ATOM 292 N VAL A 29 -4.202 -9.267 -6.279 1.00 0.00 N ATOM 293 CA VAL A 29 -4.310 -9.225 -7.734 1.00 0.00 C ATOM 294 C VAL A 29 -4.552 -7.786 -8.191 1.00 0.00 C ATOM 295 O VAL A 29 -4.051 -7.354 -9.234 1.00 0.00 O ATOM 296 CB VAL A 29 -5.440 -10.154 -8.255 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.792 -9.769 -7.661 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.492 -10.143 -9.783 1.00 0.00 C ATOM 0 H VAL A 29 -5.028 -9.628 -5.802 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.371 -9.588 -8.153 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.212 -11.169 -7.930 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.562 -10.438 -8.045 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.749 -9.851 -6.575 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.032 -8.742 -7.938 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.291 -10.801 -10.125 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.683 -9.129 -10.133 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.539 -10.492 -10.182 1.00 0.00 H new ATOM 308 N VAL A 30 -5.311 -7.045 -7.387 1.00 0.00 N ATOM 309 CA VAL A 30 -5.577 -5.633 -7.645 1.00 0.00 C ATOM 310 C VAL A 30 -4.622 -4.762 -6.830 1.00 0.00 C ATOM 311 O VAL A 30 -4.018 -3.821 -7.351 1.00 0.00 O ATOM 312 CB VAL A 30 -7.040 -5.256 -7.298 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.308 -3.778 -7.584 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.020 -6.142 -8.065 1.00 0.00 C ATOM 0 H VAL A 30 -5.757 -7.404 -6.543 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.421 -5.457 -8.709 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.188 -5.424 -6.231 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.341 -3.540 -7.332 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.637 -3.164 -6.983 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.137 -3.575 -8.641 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.042 -5.862 -7.808 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.867 -6.012 -9.136 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.852 -7.186 -7.799 1.00 0.00 H new ATOM 324 N ALA A 31 -4.485 -5.089 -5.546 1.00 0.00 N ATOM 325 CA ALA A 31 -3.592 -4.355 -4.655 1.00 0.00 C ATOM 326 C ALA A 31 -2.144 -4.778 -4.885 1.00 0.00 C ATOM 327 O ALA A 31 -1.814 -5.959 -4.788 1.00 0.00 O ATOM 328 CB ALA A 31 -3.991 -4.578 -3.198 1.00 0.00 C ATOM 0 H ALA A 31 -4.983 -5.859 -5.100 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.679 -3.291 -4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.315 -4.024 -2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.012 -4.229 -3.043 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.931 -5.641 -2.963 1.00 0.00 H new ATOM 334 N HIS A 32 -1.289 -3.810 -5.200 1.00 0.00 N ATOM 335 CA HIS A 32 0.124 -4.080 -5.447 1.00 0.00 C ATOM 336 C HIS A 32 0.834 -4.373 -4.126 1.00 0.00 C ATOM 337 O HIS A 32 0.576 -3.715 -3.116 1.00 0.00 O ATOM 338 CB HIS A 32 0.779 -2.884 -6.158 1.00 0.00 C ATOM 339 CG HIS A 32 2.172 -3.152 -6.661 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.471 -3.285 -7.999 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.349 -3.295 -6.002 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.764 -3.500 -8.141 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.321 -3.510 -6.946 1.00 0.00 N ATOM 0 H HIS A 32 -1.551 -2.828 -5.291 1.00 0.00 H new ATOM 0 HA HIS A 32 0.212 -4.953 -6.094 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.152 -2.588 -6.999 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.810 -2.039 -5.470 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.494 -3.248 -4.933 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.280 -3.644 -9.079 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.312 -3.654 -6.755 1.00 0.00 H new ATOM 352 N VAL A 33 1.716 -5.363 -4.139 1.00 0.00 N ATOM 353 CA VAL A 33 2.449 -5.763 -2.943 1.00 0.00 C ATOM 354 C VAL A 33 3.748 -4.969 -2.812 1.00 0.00 C ATOM 355 O VAL A 33 4.598 -5.009 -3.705 1.00 0.00 O ATOM 356 CB VAL A 33 2.795 -7.275 -2.971 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.387 -7.727 -1.635 1.00 0.00 C ATOM 358 CG2 VAL A 33 1.569 -8.110 -3.335 1.00 0.00 C ATOM 0 H VAL A 33 1.943 -5.908 -4.971 1.00 0.00 H new ATOM 0 HA VAL A 33 1.802 -5.558 -2.090 1.00 0.00 H new ATOM 0 HB VAL A 33 3.549 -7.431 -3.742 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.621 -8.791 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.298 -7.164 -1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.665 -7.549 -0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.839 -9.166 -3.348 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.784 -7.945 -2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.208 -7.816 -4.321 1.00 0.00 H new ATOM 368 N LEU A 34 3.886 -4.230 -1.717 1.00 0.00 N ATOM 369 CA LEU A 34 5.160 -3.601 -1.374 1.00 0.00 C ATOM 370 C LEU A 34 6.170 -4.684 -0.987 1.00 0.00 C ATOM 371 O LEU A 34 5.782 -5.735 -0.475 1.00 0.00 O ATOM 372 CB LEU A 34 5.001 -2.608 -0.207 1.00 0.00 C ATOM 373 CG LEU A 34 4.231 -1.310 -0.512 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.107 -0.461 0.754 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.919 -0.514 -1.626 1.00 0.00 C ATOM 0 H LEU A 34 3.134 -4.051 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 34 5.513 -3.048 -2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.495 -3.121 0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.995 -2.339 0.151 1.00 0.00 H new ATOM 0 HG LEU A 34 3.232 -1.577 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.561 0.454 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.570 -1.023 1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.102 -0.208 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.356 0.398 -1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.932 -0.255 -1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.960 -1.118 -2.533 1.00 0.00 H new ATOM 387 N PRO A 35 7.479 -4.437 -1.186 1.00 0.00 N ATOM 388 CA PRO A 35 8.520 -5.432 -0.889 1.00 0.00 C ATOM 389 C PRO A 35 8.632 -5.724 0.611 1.00 0.00 C ATOM 390 O PRO A 35 9.340 -6.643 1.025 1.00 0.00 O ATOM 391 CB PRO A 35 9.805 -4.786 -1.429 1.00 0.00 C ATOM 392 CG PRO A 35 9.525 -3.322 -1.441 1.00 0.00 C ATOM 393 CD PRO A 35 8.049 -3.177 -1.707 1.00 0.00 C ATOM 0 HA PRO A 35 8.305 -6.399 -1.343 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.660 -5.019 -0.795 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.040 -5.151 -2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.795 -2.866 -0.488 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.110 -2.820 -2.212 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.633 -2.308 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.843 -3.053 -2.770 1.00 0.00 H new ATOM 401 N CYS A 36 7.931 -4.930 1.418 1.00 0.00 N ATOM 402 CA CYS A 36 7.886 -5.132 2.869 1.00 0.00 C ATOM 403 C CYS A 36 6.587 -5.848 3.268 1.00 0.00 C ATOM 404 O CYS A 36 6.248 -5.934 4.447 1.00 0.00 O ATOM 405 CB CYS A 36 8.014 -3.783 3.585 1.00 0.00 C ATOM 406 SG CYS A 36 8.103 -3.865 5.406 1.00 0.00 S ATOM 0 H CYS A 36 7.382 -4.135 1.091 1.00 0.00 H new ATOM 0 HA CYS A 36 8.722 -5.763 3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.908 -3.280 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.162 -3.162 3.308 1.00 0.00 H new ATOM 0 HG CYS A 36 7.279 -4.772 5.840 1.00 0.00 H new ATOM 411 N GLY A 37 5.851 -6.337 2.263 1.00 0.00 N ATOM 412 CA GLY A 37 4.716 -7.224 2.506 1.00 0.00 C ATOM 413 C GLY A 37 3.376 -6.515 2.657 1.00 0.00 C ATOM 414 O GLY A 37 2.382 -7.148 3.015 1.00 0.00 O ATOM 0 H GLY A 37 6.023 -6.132 1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.645 -7.935 1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.910 -7.801 3.410 1.00 0.00 H new ATOM 418 N HIS A 38 3.333 -5.214 2.379 1.00 0.00 N ATOM 419 CA HIS A 38 2.090 -4.441 2.523 1.00 0.00 C ATOM 420 C HIS A 38 1.344 -4.353 1.200 1.00 0.00 C ATOM 421 O HIS A 38 1.939 -4.498 0.138 1.00 0.00 O ATOM 422 CB HIS A 38 2.377 -3.032 3.036 1.00 0.00 C ATOM 423 CG HIS A 38 3.210 -3.012 4.265 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.895 -3.677 5.430 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.386 -2.399 4.489 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.879 -3.449 6.303 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.806 -2.677 5.775 1.00 0.00 N ATOM 0 H HIS A 38 4.134 -4.672 2.055 1.00 0.00 H new ATOM 0 HA HIS A 38 1.467 -4.964 3.248 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.882 -2.464 2.254 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.432 -2.527 3.238 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.061 -4.241 5.595 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.918 -1.786 3.776 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.911 -3.845 7.307 1.00 0.00 H new ATOM 435 N LEU A 39 0.041 -4.119 1.278 1.00 0.00 N ATOM 436 CA LEU A 39 -0.800 -4.006 0.100 1.00 0.00 C ATOM 437 C LEU A 39 -1.339 -2.586 -0.059 1.00 0.00 C ATOM 438 O LEU A 39 -1.638 -1.906 0.927 1.00 0.00 O ATOM 439 CB LEU A 39 -1.953 -5.001 0.214 1.00 0.00 C ATOM 440 CG LEU A 39 -1.541 -6.476 0.126 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.727 -7.390 0.418 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.950 -6.783 -1.246 1.00 0.00 C ATOM 0 H LEU A 39 -0.460 -4.003 2.159 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.203 -4.232 -0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.463 -4.837 1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.674 -4.792 -0.576 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.777 -6.663 0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.410 -8.431 0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.102 -7.190 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.518 -7.203 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.663 -7.834 -1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.693 -6.576 -2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.072 -6.159 -1.412 1.00 0.00 H new ATOM 454 N LEU A 40 -1.430 -2.141 -1.307 1.00 0.00 N ATOM 455 CA LEU A 40 -2.022 -0.850 -1.652 1.00 0.00 C ATOM 456 C LEU A 40 -2.464 -0.861 -3.114 1.00 0.00 C ATOM 457 O LEU A 40 -1.797 -1.458 -3.959 1.00 0.00 O ATOM 458 CB LEU A 40 -1.037 0.317 -1.392 1.00 0.00 C ATOM 459 CG LEU A 40 0.465 -0.035 -1.359 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.933 -0.616 -2.690 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.291 1.197 -0.990 1.00 0.00 C ATOM 0 H LEU A 40 -1.094 -2.667 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.890 -0.691 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.192 1.071 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.299 0.777 -0.439 1.00 0.00 H new ATOM 0 HG LEU A 40 0.613 -0.799 -0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.995 -0.852 -2.630 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.371 -1.524 -2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.767 0.113 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.349 0.934 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.126 1.981 -1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.989 1.557 -0.006 1.00 0.00 H new ATOM 473 N HIS A 41 -3.600 -0.228 -3.407 1.00 0.00 N ATOM 474 CA HIS A 41 -4.063 -0.100 -4.792 1.00 0.00 C ATOM 475 C HIS A 41 -2.988 0.562 -5.661 1.00 0.00 C ATOM 476 O HIS A 41 -2.160 1.330 -5.160 1.00 0.00 O ATOM 477 CB HIS A 41 -5.396 0.673 -4.890 1.00 0.00 C ATOM 478 CG HIS A 41 -5.743 1.480 -3.685 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.535 1.029 -2.662 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.361 2.722 -3.340 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.600 1.993 -1.742 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.892 3.052 -2.098 1.00 0.00 N ATOM 0 H HIS A 41 -4.212 0.201 -2.713 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.246 -1.107 -5.167 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.352 1.337 -5.754 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.200 -0.039 -5.076 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.735 3.367 -3.938 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.160 1.918 -0.822 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.764 3.919 -1.577 1.00 0.00 H new ATOM 490 N ARG A 42 -3.040 0.272 -6.961 1.00 0.00 N ATOM 491 CA ARG A 42 -1.985 0.641 -7.914 1.00 0.00 C ATOM 492 C ARG A 42 -1.554 2.104 -7.775 1.00 0.00 C ATOM 493 O ARG A 42 -0.372 2.390 -7.579 1.00 0.00 O ATOM 494 CB ARG A 42 -2.460 0.365 -9.347 1.00 0.00 C ATOM 495 CG ARG A 42 -2.922 -1.073 -9.571 1.00 0.00 C ATOM 496 CD ARG A 42 -1.803 -2.078 -9.328 1.00 0.00 C ATOM 497 NE ARG A 42 -2.272 -3.460 -9.451 1.00 0.00 N ATOM 498 CZ ARG A 42 -1.564 -4.449 -9.997 1.00 0.00 C ATOM 499 NH1 ARG A 42 -0.369 -4.211 -10.521 1.00 0.00 N ATOM 500 NH2 ARG A 42 -2.054 -5.679 -10.031 1.00 0.00 N ATOM 0 H ARG A 42 -3.819 -0.229 -7.388 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.113 0.028 -7.687 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.280 1.043 -9.586 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.649 0.589 -10.039 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.757 -1.293 -8.906 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.290 -1.180 -10.591 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.997 -1.903 -10.041 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.386 -1.923 -8.333 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.202 -3.681 -9.095 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.015 -3.266 -10.508 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.166 -4.973 -10.937 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.976 -5.872 -9.639 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.510 -6.433 -10.449 1.00 0.00 H new ATOM 514 N THR A 43 -2.512 3.021 -7.863 1.00 0.00 N ATOM 515 CA THR A 43 -2.221 4.448 -7.758 1.00 0.00 C ATOM 516 C THR A 43 -1.501 4.769 -6.446 1.00 0.00 C ATOM 517 O THR A 43 -0.541 5.540 -6.420 1.00 0.00 O ATOM 518 CB THR A 43 -3.518 5.281 -7.861 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.152 5.021 -9.121 1.00 0.00 O ATOM 520 CG2 THR A 43 -3.238 6.775 -7.724 1.00 0.00 C ATOM 0 H THR A 43 -3.498 2.802 -8.007 1.00 0.00 H new ATOM 0 HA THR A 43 -1.565 4.712 -8.587 1.00 0.00 H new ATOM 0 HB THR A 43 -4.176 4.988 -7.043 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.976 5.547 -9.187 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.173 7.329 -7.802 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.779 6.972 -6.755 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.561 7.093 -8.517 1.00 0.00 H new ATOM 528 N CYS A 44 -1.948 4.137 -5.369 1.00 0.00 N ATOM 529 CA CYS A 44 -1.390 4.385 -4.043 1.00 0.00 C ATOM 530 C CYS A 44 0.020 3.821 -3.931 1.00 0.00 C ATOM 531 O CYS A 44 0.816 4.288 -3.119 1.00 0.00 O ATOM 532 CB CYS A 44 -2.291 3.784 -2.968 1.00 0.00 C ATOM 533 SG CYS A 44 -2.931 4.983 -1.767 1.00 0.00 S ATOM 0 H CYS A 44 -2.698 3.446 -5.386 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.336 5.463 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.133 3.289 -3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.734 3.015 -2.433 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.052 6.145 -2.337 1.00 0.00 H new ATOM 538 N TYR A 45 0.319 2.806 -4.740 1.00 0.00 N ATOM 539 CA TYR A 45 1.673 2.272 -4.820 1.00 0.00 C ATOM 540 C TYR A 45 2.607 3.362 -5.325 1.00 0.00 C ATOM 541 O TYR A 45 3.706 3.545 -4.802 1.00 0.00 O ATOM 542 CB TYR A 45 1.719 1.042 -5.741 1.00 0.00 C ATOM 543 CG TYR A 45 3.126 0.583 -6.097 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.973 0.049 -5.128 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.608 0.686 -7.400 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.253 -0.365 -5.448 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.886 0.271 -7.725 1.00 0.00 C ATOM 548 CZ TYR A 45 5.704 -0.254 -6.746 1.00 0.00 C ATOM 549 OH TYR A 45 6.976 -0.672 -7.067 1.00 0.00 O ATOM 0 H TYR A 45 -0.356 2.340 -5.346 1.00 0.00 H new ATOM 0 HA TYR A 45 1.996 1.952 -3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.192 0.220 -5.257 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.179 1.270 -6.660 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.624 -0.043 -4.110 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.972 1.097 -8.170 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.897 -0.774 -4.684 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.242 0.357 -8.741 1.00 0.00 H new ATOM 0 HH TYR A 45 7.137 -0.526 -8.023 1.00 0.00 H new ATOM 559 N GLU A 46 2.142 4.098 -6.331 1.00 0.00 N ATOM 560 CA GLU A 46 2.890 5.227 -6.863 1.00 0.00 C ATOM 561 C GLU A 46 2.995 6.319 -5.799 1.00 0.00 C ATOM 562 O GLU A 46 4.083 6.809 -5.509 1.00 0.00 O ATOM 563 CB GLU A 46 2.211 5.775 -8.130 1.00 0.00 C ATOM 564 CG GLU A 46 1.995 4.723 -9.218 1.00 0.00 C ATOM 565 CD GLU A 46 1.403 5.302 -10.496 1.00 0.00 C ATOM 566 OE1 GLU A 46 0.160 5.389 -10.608 1.00 0.00 O ATOM 567 OE2 GLU A 46 2.179 5.675 -11.402 1.00 0.00 O ATOM 0 H GLU A 46 1.248 3.930 -6.793 1.00 0.00 H new ATOM 0 HA GLU A 46 3.892 4.894 -7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.247 6.205 -7.857 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.818 6.584 -8.535 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.948 4.246 -9.449 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.333 3.945 -8.837 1.00 0.00 H new ATOM 574 N GLU A 47 1.855 6.661 -5.196 1.00 0.00 N ATOM 575 CA GLU A 47 1.789 7.714 -4.176 1.00 0.00 C ATOM 576 C GLU A 47 2.776 7.449 -3.038 1.00 0.00 C ATOM 577 O GLU A 47 3.520 8.339 -2.624 1.00 0.00 O ATOM 578 CB GLU A 47 0.373 7.812 -3.594 1.00 0.00 C ATOM 579 CG GLU A 47 -0.705 8.169 -4.609 1.00 0.00 C ATOM 580 CD GLU A 47 -2.073 8.322 -3.960 1.00 0.00 C ATOM 581 OE1 GLU A 47 -2.338 9.401 -3.386 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.877 7.363 -4.000 1.00 0.00 O ATOM 0 H GLU A 47 0.957 6.221 -5.397 1.00 0.00 H new ATOM 0 HA GLU A 47 2.053 8.653 -4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.117 6.859 -3.132 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.371 8.561 -2.802 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.436 9.098 -5.111 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.752 7.395 -5.375 1.00 0.00 H new ATOM 589 N MET A 48 2.762 6.220 -2.536 1.00 0.00 N ATOM 590 CA MET A 48 3.609 5.827 -1.414 1.00 0.00 C ATOM 591 C MET A 48 5.075 5.814 -1.831 1.00 0.00 C ATOM 592 O MET A 48 5.924 6.439 -1.188 1.00 0.00 O ATOM 593 CB MET A 48 3.182 4.442 -0.894 1.00 0.00 C ATOM 594 CG MET A 48 3.959 3.957 0.328 1.00 0.00 C ATOM 595 SD MET A 48 5.691 3.591 -0.030 1.00 0.00 S ATOM 596 CE MET A 48 6.303 3.196 1.607 1.00 0.00 C ATOM 0 H MET A 48 2.168 5.471 -2.892 1.00 0.00 H new ATOM 0 HA MET A 48 3.490 6.555 -0.611 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.121 4.472 -0.646 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.301 3.714 -1.697 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.909 4.717 1.108 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.479 3.062 0.724 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.363 2.948 1.549 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.167 4.055 2.263 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.752 2.344 2.006 1.00 0.00 H new ATOM 606 N LEU A 49 5.357 5.115 -2.927 1.00 0.00 N ATOM 607 CA LEU A 49 6.723 4.951 -3.413 1.00 0.00 C ATOM 608 C LEU A 49 7.341 6.306 -3.777 1.00 0.00 C ATOM 609 O LEU A 49 8.560 6.481 -3.700 1.00 0.00 O ATOM 610 CB LEU A 49 6.744 3.987 -4.610 1.00 0.00 C ATOM 611 CG LEU A 49 8.138 3.667 -5.179 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.017 3.010 -4.118 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.027 2.778 -6.419 1.00 0.00 C ATOM 0 H LEU A 49 4.652 4.650 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 49 7.329 4.520 -2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.270 3.052 -4.310 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.134 4.412 -5.407 1.00 0.00 H new ATOM 0 HG LEU A 49 8.608 4.605 -5.476 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.997 2.792 -4.542 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.130 3.685 -3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.552 2.082 -3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.024 2.565 -6.804 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.533 1.843 -6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.445 3.292 -7.184 1.00 0.00 H new ATOM 625 N LYS A 50 6.492 7.258 -4.172 1.00 0.00 N ATOM 626 CA LYS A 50 6.926 8.637 -4.412 1.00 0.00 C ATOM 627 C LYS A 50 7.656 9.185 -3.191 1.00 0.00 C ATOM 628 O LYS A 50 8.760 9.727 -3.297 1.00 0.00 O ATOM 629 CB LYS A 50 5.723 9.544 -4.721 1.00 0.00 C ATOM 630 CG LYS A 50 5.210 9.464 -6.153 1.00 0.00 C ATOM 631 CD LYS A 50 3.877 10.200 -6.333 1.00 0.00 C ATOM 632 CE LYS A 50 3.944 11.671 -5.911 1.00 0.00 C ATOM 633 NZ LYS A 50 3.789 11.858 -4.439 1.00 0.00 N ATOM 0 H LYS A 50 5.497 7.099 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 50 7.599 8.628 -5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.909 9.286 -4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.000 10.576 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.952 9.891 -6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.087 8.418 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.574 10.141 -7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.108 9.695 -5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.898 12.092 -6.228 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.163 12.228 -6.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.284 12.748 -4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.247 11.063 -4.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.728 11.893 -3.993 1.00 0.00 H new ATOM 647 N GLU A 51 7.030 9.032 -2.033 1.00 0.00 N ATOM 648 CA GLU A 51 7.563 9.576 -0.794 1.00 0.00 C ATOM 649 C GLU A 51 8.723 8.712 -0.299 1.00 0.00 C ATOM 650 O GLU A 51 9.774 9.227 0.098 1.00 0.00 O ATOM 651 CB GLU A 51 6.462 9.643 0.275 1.00 0.00 C ATOM 652 CG GLU A 51 5.118 10.165 -0.233 1.00 0.00 C ATOM 653 CD GLU A 51 5.219 11.519 -0.920 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.330 12.543 -0.214 1.00 0.00 O ATOM 655 OE2 GLU A 51 5.173 11.565 -2.169 1.00 0.00 O ATOM 0 H GLU A 51 6.147 8.532 -1.926 1.00 0.00 H new ATOM 0 HA GLU A 51 7.929 10.585 -0.983 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.317 8.646 0.692 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.802 10.283 1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.696 9.442 -0.931 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.425 10.241 0.605 1.00 0.00 H new ATOM 662 N GLY A 52 8.526 7.395 -0.348 1.00 0.00 N ATOM 663 CA GLY A 52 9.519 6.461 0.161 1.00 0.00 C ATOM 664 C GLY A 52 9.616 6.517 1.672 1.00 0.00 C ATOM 665 O GLY A 52 10.634 6.138 2.257 1.00 0.00 O ATOM 0 H GLY A 52 7.690 6.956 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.260 5.449 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.491 6.690 -0.275 1.00 0.00 H new ATOM 669 N TYR A 53 8.543 6.989 2.296 1.00 0.00 N ATOM 670 CA TYR A 53 8.496 7.193 3.741 1.00 0.00 C ATOM 671 C TYR A 53 8.340 5.865 4.482 1.00 0.00 C ATOM 672 O TYR A 53 8.105 4.824 3.864 1.00 0.00 O ATOM 673 CB TYR A 53 7.347 8.154 4.102 1.00 0.00 C ATOM 674 CG TYR A 53 5.945 7.578 3.936 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.440 7.232 2.685 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.119 7.396 5.039 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.166 6.720 2.543 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.844 6.882 4.903 1.00 0.00 C ATOM 679 CZ TYR A 53 3.373 6.547 3.654 1.00 0.00 C ATOM 680 OH TYR A 53 2.104 6.032 3.515 1.00 0.00 O ATOM 0 H TYR A 53 7.680 7.242 1.815 1.00 0.00 H new ATOM 0 HA TYR A 53 9.440 7.638 4.054 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.472 8.472 5.137 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.432 9.046 3.482 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.057 7.367 1.809 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.481 7.662 6.021 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.793 6.456 1.564 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.219 6.744 5.773 1.00 0.00 H new ATOM 0 HH TYR A 53 1.491 6.507 4.114 1.00 0.00 H new ATOM 690 N ARG A 54 8.476 5.912 5.807 1.00 0.00 N ATOM 691 CA ARG A 54 8.336 4.721 6.645 1.00 0.00 C ATOM 692 C ARG A 54 6.932 4.136 6.489 1.00 0.00 C ATOM 693 O ARG A 54 5.940 4.836 6.689 1.00 0.00 O ATOM 694 CB ARG A 54 8.601 5.051 8.128 1.00 0.00 C ATOM 695 CG ARG A 54 10.074 5.257 8.499 1.00 0.00 C ATOM 696 CD ARG A 54 10.710 6.433 7.766 1.00 0.00 C ATOM 697 NE ARG A 54 12.017 6.783 8.329 1.00 0.00 N ATOM 698 CZ ARG A 54 13.143 6.897 7.623 1.00 0.00 C ATOM 699 NH1 ARG A 54 13.154 6.640 6.323 1.00 0.00 N ATOM 700 NH2 ARG A 54 14.265 7.258 8.226 1.00 0.00 N ATOM 0 H ARG A 54 8.684 6.766 6.325 1.00 0.00 H new ATOM 0 HA ARG A 54 9.075 3.988 6.320 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.048 5.954 8.387 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.198 4.244 8.740 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.154 5.419 9.574 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.632 4.349 8.271 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.824 6.185 6.711 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.047 7.297 7.821 1.00 0.00 H new ATOM 0 HE ARG A 54 12.069 6.952 9.334 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.296 6.352 5.853 1.00 0.00 H new ATOM 0 HH12 ARG A 54 14.021 6.730 5.793 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.267 7.448 9.228 1.00 0.00 H new ATOM 0 HH22 ARG A 54 15.127 7.346 7.688 1.00 0.00 H new ATOM 714 N CYS A 55 6.856 2.862 6.127 1.00 0.00 N ATOM 715 CA CYS A 55 5.576 2.204 5.880 1.00 0.00 C ATOM 716 C CYS A 55 4.727 2.103 7.153 1.00 0.00 C ATOM 717 O CYS A 55 5.035 1.315 8.050 1.00 0.00 O ATOM 718 CB CYS A 55 5.796 0.812 5.285 1.00 0.00 C ATOM 719 SG CYS A 55 7.198 -0.114 5.976 1.00 0.00 S ATOM 0 H CYS A 55 7.669 2.260 5.997 1.00 0.00 H new ATOM 0 HA CYS A 55 5.029 2.819 5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.888 0.226 5.429 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.943 0.913 4.210 1.00 0.00 H new ATOM 0 HG CYS A 55 6.771 -0.919 6.903 1.00 0.00 H new ATOM 724 N PRO A 56 3.615 2.869 7.227 1.00 0.00 N ATOM 725 CA PRO A 56 2.758 2.908 8.419 1.00 0.00 C ATOM 726 C PRO A 56 2.037 1.581 8.652 1.00 0.00 C ATOM 727 O PRO A 56 1.718 1.230 9.784 1.00 0.00 O ATOM 728 CB PRO A 56 1.753 4.030 8.106 1.00 0.00 C ATOM 729 CG PRO A 56 1.713 4.094 6.617 1.00 0.00 C ATOM 730 CD PRO A 56 3.106 3.753 6.156 1.00 0.00 C ATOM 0 HA PRO A 56 3.330 3.083 9.330 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.769 3.808 8.520 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.073 4.980 8.535 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.984 3.390 6.214 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.420 5.087 6.276 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.097 3.249 5.189 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.722 4.645 6.045 1.00 0.00 H new ATOM 738 N LEU A 57 1.819 0.822 7.574 1.00 0.00 N ATOM 739 CA LEU A 57 1.100 -0.449 7.664 1.00 0.00 C ATOM 740 C LEU A 57 1.847 -1.431 8.571 1.00 0.00 C ATOM 741 O LEU A 57 1.276 -2.408 9.047 1.00 0.00 O ATOM 742 CB LEU A 57 0.886 -1.074 6.272 1.00 0.00 C ATOM 743 CG LEU A 57 0.092 -0.217 5.260 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.013 0.722 4.474 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.720 -1.100 4.313 1.00 0.00 C ATOM 0 H LEU A 57 2.129 1.066 6.633 1.00 0.00 H new ATOM 0 HA LEU A 57 0.122 -0.242 8.098 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.862 -1.297 5.842 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.368 -2.025 6.398 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.603 0.401 5.829 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.421 1.309 3.772 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.525 1.391 5.165 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.749 0.134 3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.269 -0.472 3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.047 -1.757 3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.423 -1.701 4.889 1.00 0.00 H new ATOM 757 N CYS A 58 3.127 -1.148 8.812 1.00 0.00 N ATOM 758 CA CYS A 58 3.970 -1.979 9.683 1.00 0.00 C ATOM 759 C CYS A 58 3.460 -2.004 11.134 1.00 0.00 C ATOM 760 O CYS A 58 3.922 -2.814 11.939 1.00 0.00 O ATOM 761 CB CYS A 58 5.429 -1.489 9.636 1.00 0.00 C ATOM 762 SG CYS A 58 6.577 -2.639 8.817 1.00 0.00 S ATOM 0 H CYS A 58 3.610 -0.343 8.414 1.00 0.00 H new ATOM 0 HA CYS A 58 3.920 -3.001 9.306 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.462 -0.530 9.118 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.774 -1.313 10.655 1.00 0.00 H new ATOM 0 HG CYS A 58 6.159 -2.884 7.611 1.00 0.00 H new