USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 355 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 12 CYS SG : rot 149:sc= 0.897 USER MOD Set 1.2: A 15 CYS SG : rot -51:sc= 0.913 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.32 K(o=0.55,f=-0.32) USER MOD Set 1.4: A 35 CYS SG : rot 125:sc= 0.061 USER MOD Set 2.1: A 24 CYS SG : rot 143:sc= 2.15 USER MOD Set 2.2: A 26 THR OG1 : rot 74:sc= 1.18 USER MOD Set 2.3: A 27 CYS SG : rot -52:sc= 1.39 USER MOD Set 2.4: A 50 CYS SG : rot -136:sc= 1.3 USER MOD Set 2.5: A 53 CYS SG : rot 85:sc= 0.245 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 157:sc= -0.0924 (180deg=-0.602) USER MOD Single : A 47 MET CE :methyl 176:sc= -0.66 (180deg=-0.699) USER MOD Single : A 54 GLN : amide:sc=-0.00701 K(o=-0.007,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.449 0.958 6.172 1.00 0.00 N ATOM 84 CA GLU A 9 -6.537 2.287 5.578 1.00 0.00 C ATOM 85 C GLU A 9 -7.519 2.297 4.410 1.00 0.00 C ATOM 86 O GLU A 9 -8.151 1.285 4.108 1.00 0.00 O ATOM 87 CB GLU A 9 -5.157 2.749 5.103 1.00 0.00 C ATOM 88 CG GLU A 9 -4.092 2.699 6.185 1.00 0.00 C ATOM 89 CD GLU A 9 -4.220 3.834 7.182 1.00 0.00 C ATOM 90 OE1 GLU A 9 -4.329 4.998 6.745 1.00 0.00 O ATOM 91 OE2 GLU A 9 -4.212 3.557 8.400 1.00 0.00 O ATOM 0 HA GLU A 9 -6.900 2.975 6.341 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.842 2.125 4.266 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.234 3.770 4.728 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.160 1.748 6.713 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.106 2.737 5.721 1.00 0.00 H new ATOM 98 N ASP A 10 -7.641 3.448 3.758 1.00 0.00 N ATOM 99 CA ASP A 10 -8.545 3.592 2.623 1.00 0.00 C ATOM 100 C ASP A 10 -8.010 4.616 1.627 1.00 0.00 C ATOM 101 O ASP A 10 -8.775 5.250 0.901 1.00 0.00 O ATOM 102 CB ASP A 10 -9.937 4.007 3.102 1.00 0.00 C ATOM 103 CG ASP A 10 -10.728 2.842 3.663 1.00 0.00 C ATOM 104 OD1 ASP A 10 -11.272 2.053 2.863 1.00 0.00 O ATOM 105 OD2 ASP A 10 -10.802 2.718 4.904 1.00 0.00 O ATOM 0 H ASP A 10 -7.125 4.295 3.996 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.614 2.627 2.121 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.840 4.778 3.866 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.487 4.449 2.271 1.00 0.00 H new ATOM 110 N PHE A 11 -6.690 4.773 1.600 1.00 0.00 N ATOM 111 CA PHE A 11 -6.052 5.722 0.695 1.00 0.00 C ATOM 112 C PHE A 11 -4.697 5.200 0.228 1.00 0.00 C ATOM 113 O PHE A 11 -3.933 4.634 1.010 1.00 0.00 O ATOM 114 CB PHE A 11 -5.880 7.078 1.383 1.00 0.00 C ATOM 115 CG PHE A 11 -7.112 7.546 2.103 1.00 0.00 C ATOM 116 CD1 PHE A 11 -7.335 7.192 3.424 1.00 0.00 C ATOM 117 CD2 PHE A 11 -8.048 8.339 1.459 1.00 0.00 C ATOM 118 CE1 PHE A 11 -8.468 7.621 4.090 1.00 0.00 C ATOM 119 CE2 PHE A 11 -9.182 8.772 2.120 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.393 8.411 3.436 1.00 0.00 C ATOM 0 H PHE A 11 -6.042 4.256 2.194 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.695 5.844 -0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.056 7.014 2.094 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.600 7.822 0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.615 6.574 3.939 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.890 8.622 0.429 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.629 7.339 5.120 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.903 9.392 1.608 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.280 8.746 3.953 1.00 0.00 H new ATOM 130 N CYS A 12 -4.405 5.394 -1.054 1.00 0.00 N ATOM 131 CA CYS A 12 -3.143 4.944 -1.628 1.00 0.00 C ATOM 132 C CYS A 12 -1.960 5.444 -0.803 1.00 0.00 C ATOM 133 O CYS A 12 -1.945 6.589 -0.352 1.00 0.00 O ATOM 134 CB CYS A 12 -3.013 5.430 -3.073 1.00 0.00 C ATOM 135 SG CYS A 12 -1.526 4.821 -3.932 1.00 0.00 S ATOM 0 H CYS A 12 -5.026 5.860 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.136 3.854 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.896 5.117 -3.631 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.002 6.520 -3.079 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.781 4.689 -5.200 1.00 0.00 H new ATOM 140 N SER A 13 -0.971 4.577 -0.611 1.00 0.00 N ATOM 141 CA SER A 13 0.214 4.929 0.162 1.00 0.00 C ATOM 142 C SER A 13 1.336 5.411 -0.753 1.00 0.00 C ATOM 143 O SER A 13 2.508 5.105 -0.531 1.00 0.00 O ATOM 144 CB SER A 13 0.690 3.728 0.982 1.00 0.00 C ATOM 145 OG SER A 13 1.094 4.125 2.281 1.00 0.00 O ATOM 0 H SER A 13 -0.967 3.626 -0.980 1.00 0.00 H new ATOM 0 HA SER A 13 -0.053 5.740 0.840 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.112 2.993 1.056 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.522 3.242 0.472 1.00 0.00 H new ATOM 0 HG SER A 13 1.392 3.339 2.785 1.00 0.00 H new ATOM 151 N VAL A 14 0.968 6.167 -1.782 1.00 0.00 N ATOM 152 CA VAL A 14 1.942 6.693 -2.731 1.00 0.00 C ATOM 153 C VAL A 14 1.481 8.027 -3.308 1.00 0.00 C ATOM 154 O VAL A 14 2.253 8.983 -3.384 1.00 0.00 O ATOM 155 CB VAL A 14 2.191 5.705 -3.885 1.00 0.00 C ATOM 156 CG1 VAL A 14 3.190 6.282 -4.876 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.675 4.368 -3.346 1.00 0.00 C ATOM 0 H VAL A 14 0.002 6.429 -1.980 1.00 0.00 H new ATOM 0 HA VAL A 14 2.872 6.840 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 14 1.249 5.541 -4.409 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.353 5.570 -5.685 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.799 7.213 -5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.135 6.477 -4.368 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.846 3.682 -4.175 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.605 4.512 -2.797 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.921 3.950 -2.679 1.00 0.00 H new ATOM 167 N CYS A 15 0.218 8.084 -3.716 1.00 0.00 N ATOM 168 CA CYS A 15 -0.348 9.300 -4.287 1.00 0.00 C ATOM 169 C CYS A 15 -1.469 9.844 -3.407 1.00 0.00 C ATOM 170 O CYS A 15 -1.762 11.040 -3.425 1.00 0.00 O ATOM 171 CB CYS A 15 -0.877 9.028 -5.697 1.00 0.00 C ATOM 172 SG CYS A 15 -2.254 7.838 -5.757 1.00 0.00 S ATOM 0 H CYS A 15 -0.434 7.301 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 15 0.443 10.048 -4.341 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.205 9.969 -6.138 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.060 8.654 -6.314 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.927 6.763 -5.103 1.00 0.00 H new ATOM 177 N ARG A 16 -2.094 8.958 -2.638 1.00 0.00 N ATOM 178 CA ARG A 16 -3.183 9.349 -1.752 1.00 0.00 C ATOM 179 C ARG A 16 -4.368 9.884 -2.550 1.00 0.00 C ATOM 180 O ARG A 16 -4.481 11.087 -2.785 1.00 0.00 O ATOM 181 CB ARG A 16 -2.705 10.408 -0.757 1.00 0.00 C ATOM 182 CG ARG A 16 -2.507 9.874 0.652 1.00 0.00 C ATOM 183 CD ARG A 16 -1.904 10.928 1.568 1.00 0.00 C ATOM 184 NE ARG A 16 -2.808 11.289 2.657 1.00 0.00 N ATOM 185 CZ ARG A 16 -2.499 12.160 3.611 1.00 0.00 C ATOM 186 NH1 ARG A 16 -1.315 12.757 3.609 1.00 0.00 N ATOM 187 NH2 ARG A 16 -3.375 12.436 4.568 1.00 0.00 N ATOM 0 H ARG A 16 -1.864 7.965 -2.611 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.506 8.464 -1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.765 10.830 -1.112 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.429 11.222 -0.730 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.465 9.545 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.856 9.000 0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.968 10.555 1.983 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.663 11.818 0.987 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.727 10.848 2.686 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.640 12.548 2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.080 13.426 4.343 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.287 11.979 4.572 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.137 13.105 5.300 1.00 0.00 H new ATOM 201 N LYS A 17 -5.250 8.981 -2.966 1.00 0.00 N ATOM 202 CA LYS A 17 -6.428 9.361 -3.738 1.00 0.00 C ATOM 203 C LYS A 17 -7.638 8.526 -3.330 1.00 0.00 C ATOM 204 O LYS A 17 -7.539 7.652 -2.469 1.00 0.00 O ATOM 205 CB LYS A 17 -6.159 9.190 -5.235 1.00 0.00 C ATOM 206 CG LYS A 17 -5.754 10.478 -5.930 1.00 0.00 C ATOM 207 CD LYS A 17 -5.194 10.211 -7.317 1.00 0.00 C ATOM 208 CE LYS A 17 -5.316 11.434 -8.213 1.00 0.00 C ATOM 209 NZ LYS A 17 -6.404 11.279 -9.218 1.00 0.00 N ATOM 0 H LYS A 17 -5.171 7.981 -2.782 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.645 10.409 -3.531 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.371 8.450 -5.372 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.055 8.794 -5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.618 11.138 -6.006 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.008 10.998 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.147 9.920 -7.238 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.724 9.373 -7.769 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.510 12.315 -7.601 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.369 11.604 -8.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.455 12.133 -9.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.207 10.453 -9.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.311 11.142 -8.729 1.00 0.00 H new ATOM 223 N SER A 18 -8.779 8.801 -3.954 1.00 0.00 N ATOM 224 CA SER A 18 -10.008 8.077 -3.654 1.00 0.00 C ATOM 225 C SER A 18 -10.384 7.146 -4.803 1.00 0.00 C ATOM 226 O SER A 18 -10.275 7.509 -5.973 1.00 0.00 O ATOM 227 CB SER A 18 -11.150 9.059 -3.384 1.00 0.00 C ATOM 228 OG SER A 18 -11.802 9.427 -4.587 1.00 0.00 O ATOM 0 H SER A 18 -8.878 9.520 -4.671 1.00 0.00 H new ATOM 0 HA SER A 18 -9.837 7.475 -2.762 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.869 8.607 -2.701 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.759 9.949 -2.892 1.00 0.00 H new ATOM 0 HG SER A 18 -12.528 10.054 -4.387 1.00 0.00 H new ATOM 234 N GLY A 19 -10.829 5.941 -4.459 1.00 0.00 N ATOM 235 CA GLY A 19 -11.215 4.975 -5.471 1.00 0.00 C ATOM 236 C GLY A 19 -10.936 3.547 -5.046 1.00 0.00 C ATOM 237 O GLY A 19 -10.897 3.245 -3.854 1.00 0.00 O ATOM 0 H GLY A 19 -10.929 5.617 -3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.278 5.085 -5.688 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.678 5.187 -6.395 1.00 0.00 H new ATOM 241 N GLN A 20 -10.745 2.667 -6.023 1.00 0.00 N ATOM 242 CA GLN A 20 -10.471 1.263 -5.743 1.00 0.00 C ATOM 243 C GLN A 20 -9.003 1.054 -5.389 1.00 0.00 C ATOM 244 O GLN A 20 -8.110 1.500 -6.110 1.00 0.00 O ATOM 245 CB GLN A 20 -10.845 0.398 -6.949 1.00 0.00 C ATOM 246 CG GLN A 20 -12.162 -0.342 -6.782 1.00 0.00 C ATOM 247 CD GLN A 20 -12.620 -1.013 -8.062 1.00 0.00 C ATOM 248 OE1 GLN A 20 -12.135 -2.086 -8.421 1.00 0.00 O ATOM 249 NE2 GLN A 20 -13.560 -0.384 -8.757 1.00 0.00 N ATOM 0 H GLN A 20 -10.775 2.901 -7.015 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.078 0.965 -4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.903 1.030 -7.835 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.050 -0.327 -7.126 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.055 -1.094 -6.000 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.928 0.358 -6.449 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.934 0.504 -8.422 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.908 -0.789 -9.626 1.00 0.00 H new ATOM 258 N LEU A 21 -8.759 0.375 -4.273 1.00 0.00 N ATOM 259 CA LEU A 21 -7.398 0.107 -3.822 1.00 0.00 C ATOM 260 C LEU A 21 -7.211 -1.373 -3.504 1.00 0.00 C ATOM 261 O LEU A 21 -8.168 -2.073 -3.169 1.00 0.00 O ATOM 262 CB LEU A 21 -7.074 0.951 -2.588 1.00 0.00 C ATOM 263 CG LEU A 21 -6.272 2.228 -2.841 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.666 3.310 -1.847 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.779 1.946 -2.761 1.00 0.00 C ATOM 0 H LEU A 21 -9.486 0.000 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.715 0.375 -4.628 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.011 1.224 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.520 0.331 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.500 2.584 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.085 4.212 -2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.728 3.532 -1.953 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.467 2.962 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.225 2.866 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.533 1.565 -1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.508 1.204 -3.512 1.00 0.00 H new ATOM 277 N LEU A 22 -5.973 -1.843 -3.608 1.00 0.00 N ATOM 278 CA LEU A 22 -5.660 -3.240 -3.329 1.00 0.00 C ATOM 279 C LEU A 22 -5.339 -3.442 -1.851 1.00 0.00 C ATOM 280 O LEU A 22 -4.864 -2.527 -1.179 1.00 0.00 O ATOM 281 CB LEU A 22 -4.479 -3.699 -4.186 1.00 0.00 C ATOM 282 CG LEU A 22 -4.403 -5.199 -4.477 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.616 -5.649 -5.275 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.118 -5.534 -5.220 1.00 0.00 C ATOM 0 H LEU A 22 -5.170 -1.278 -3.883 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.536 -3.839 -3.577 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.517 -3.166 -5.136 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.557 -3.399 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.399 -5.735 -3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.545 -6.719 -5.473 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.523 -5.445 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.651 -5.107 -6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.081 -6.605 -5.418 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.091 -4.989 -6.164 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.260 -5.248 -4.611 1.00 0.00 H new ATOM 296 N MET A 23 -5.601 -4.646 -1.353 1.00 0.00 N ATOM 297 CA MET A 23 -5.337 -4.968 0.045 1.00 0.00 C ATOM 298 C MET A 23 -4.263 -6.046 0.161 1.00 0.00 C ATOM 299 O MET A 23 -4.155 -6.924 -0.696 1.00 0.00 O ATOM 300 CB MET A 23 -6.620 -5.434 0.734 1.00 0.00 C ATOM 301 CG MET A 23 -7.756 -4.427 0.648 1.00 0.00 C ATOM 302 SD MET A 23 -9.153 -4.864 1.702 1.00 0.00 S ATOM 303 CE MET A 23 -9.378 -3.339 2.613 1.00 0.00 C ATOM 0 H MET A 23 -5.995 -5.414 -1.896 1.00 0.00 H new ATOM 0 HA MET A 23 -4.976 -4.065 0.538 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.943 -6.373 0.285 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.406 -5.639 1.783 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.386 -3.442 0.932 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.094 -4.354 -0.386 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.209 -3.450 3.309 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.468 -3.109 3.168 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.594 -2.528 1.917 1.00 0.00 H new ATOM 313 N CYS A 24 -3.471 -5.973 1.225 1.00 0.00 N ATOM 314 CA CYS A 24 -2.405 -6.942 1.453 1.00 0.00 C ATOM 315 C CYS A 24 -2.895 -8.093 2.328 1.00 0.00 C ATOM 316 O CYS A 24 -3.714 -7.899 3.226 1.00 0.00 O ATOM 317 CB CYS A 24 -1.203 -6.262 2.111 1.00 0.00 C ATOM 318 SG CYS A 24 0.215 -7.371 2.392 1.00 0.00 S ATOM 0 H CYS A 24 -3.547 -5.253 1.943 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.102 -7.347 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.882 -5.430 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.516 -5.840 3.066 1.00 0.00 H new ATOM 0 HG CYS A 24 1.322 -6.721 2.185 1.00 0.00 H new ATOM 323 N ASP A 25 -2.387 -9.290 2.058 1.00 0.00 N ATOM 324 CA ASP A 25 -2.770 -10.473 2.820 1.00 0.00 C ATOM 325 C ASP A 25 -1.770 -10.746 3.939 1.00 0.00 C ATOM 326 O ASP A 25 -1.393 -11.892 4.185 1.00 0.00 O ATOM 327 CB ASP A 25 -2.869 -11.690 1.899 1.00 0.00 C ATOM 328 CG ASP A 25 -4.033 -12.593 2.256 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.188 -12.216 1.966 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.789 -13.678 2.824 1.00 0.00 O ATOM 0 H ASP A 25 -1.709 -9.467 1.317 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.746 -10.286 3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.977 -11.354 0.868 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.941 -12.259 1.953 1.00 0.00 H new ATOM 335 N THR A 26 -1.342 -9.684 4.616 1.00 0.00 N ATOM 336 CA THR A 26 -0.384 -9.809 5.707 1.00 0.00 C ATOM 337 C THR A 26 -0.423 -8.585 6.615 1.00 0.00 C ATOM 338 O THR A 26 -0.814 -8.676 7.779 1.00 0.00 O ATOM 339 CB THR A 26 1.050 -9.994 5.177 1.00 0.00 C ATOM 340 OG1 THR A 26 1.040 -10.051 3.746 1.00 0.00 O ATOM 341 CG2 THR A 26 1.674 -11.265 5.735 1.00 0.00 C ATOM 0 H THR A 26 -1.644 -8.728 4.427 1.00 0.00 H new ATOM 0 HA THR A 26 -0.669 -10.692 6.278 1.00 0.00 H new ATOM 0 HB THR A 26 1.646 -9.142 5.503 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.881 -9.154 3.384 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.687 -11.374 5.346 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.707 -11.207 6.823 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.076 -12.126 5.436 1.00 0.00 H new ATOM 349 N CYS A 27 -0.017 -7.441 6.076 1.00 0.00 N ATOM 350 CA CYS A 27 -0.006 -6.198 6.838 1.00 0.00 C ATOM 351 C CYS A 27 -1.326 -5.449 6.676 1.00 0.00 C ATOM 352 O CYS A 27 -2.290 -5.982 6.128 1.00 0.00 O ATOM 353 CB CYS A 27 1.156 -5.309 6.387 1.00 0.00 C ATOM 354 SG CYS A 27 0.970 -4.639 4.704 1.00 0.00 S ATOM 0 H CYS A 27 0.309 -7.349 5.114 1.00 0.00 H new ATOM 0 HA CYS A 27 0.123 -6.448 7.891 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.258 -4.480 7.087 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.080 -5.884 6.437 1.00 0.00 H new ATOM 0 HG CYS A 27 0.724 -5.610 3.875 1.00 0.00 H new ATOM 359 N SER A 28 -1.360 -4.210 7.158 1.00 0.00 N ATOM 360 CA SER A 28 -2.561 -3.389 7.070 1.00 0.00 C ATOM 361 C SER A 28 -2.301 -2.132 6.245 1.00 0.00 C ATOM 362 O SER A 28 -2.517 -1.014 6.712 1.00 0.00 O ATOM 363 CB SER A 28 -3.044 -3.003 8.469 1.00 0.00 C ATOM 364 OG SER A 28 -3.579 -4.124 9.152 1.00 0.00 O ATOM 0 H SER A 28 -0.569 -3.754 7.613 1.00 0.00 H new ATOM 0 HA SER A 28 -3.335 -3.974 6.574 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.215 -2.586 9.041 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.802 -2.224 8.393 1.00 0.00 H new ATOM 0 HG SER A 28 -3.879 -3.851 10.044 1.00 0.00 H new ATOM 370 N ARG A 29 -1.837 -2.325 5.015 1.00 0.00 N ATOM 371 CA ARG A 29 -1.546 -1.208 4.124 1.00 0.00 C ATOM 372 C ARG A 29 -2.229 -1.399 2.772 1.00 0.00 C ATOM 373 O ARG A 29 -2.402 -2.525 2.306 1.00 0.00 O ATOM 374 CB ARG A 29 -0.036 -1.064 3.929 1.00 0.00 C ATOM 375 CG ARG A 29 0.735 -0.912 5.230 1.00 0.00 C ATOM 376 CD ARG A 29 0.361 0.373 5.952 1.00 0.00 C ATOM 377 NE ARG A 29 0.003 0.133 7.347 1.00 0.00 N ATOM 378 CZ ARG A 29 -0.367 1.094 8.186 1.00 0.00 C ATOM 379 NH1 ARG A 29 -0.427 2.352 7.774 1.00 0.00 N ATOM 380 NH2 ARG A 29 -0.678 0.796 9.441 1.00 0.00 N ATOM 0 H ARG A 29 -1.654 -3.244 4.612 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.934 -0.299 4.583 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.338 -1.938 3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.159 -0.197 3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.532 -1.766 5.876 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.805 -0.916 5.023 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.197 1.070 5.907 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.476 0.846 5.439 1.00 0.00 H new ATOM 0 HE ARG A 29 0.039 -0.825 7.696 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.189 2.585 6.810 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.712 3.087 8.421 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.633 -0.171 9.762 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.962 1.534 10.085 1.00 0.00 H new ATOM 394 N VAL A 30 -2.615 -0.290 2.149 1.00 0.00 N ATOM 395 CA VAL A 30 -3.278 -0.335 0.851 1.00 0.00 C ATOM 396 C VAL A 30 -2.404 0.284 -0.234 1.00 0.00 C ATOM 397 O VAL A 30 -1.679 1.248 0.013 1.00 0.00 O ATOM 398 CB VAL A 30 -4.631 0.400 0.887 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.644 -0.386 1.704 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.459 1.805 1.444 1.00 0.00 C ATOM 0 H VAL A 30 -2.480 0.650 2.522 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.450 -1.386 0.619 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.008 0.482 -0.133 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.594 0.149 1.718 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.788 -1.369 1.256 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.278 -0.502 2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.425 2.310 1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.060 1.749 2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.769 2.365 0.813 1.00 0.00 H new ATOM 410 N TYR A 31 -2.478 -0.275 -1.437 1.00 0.00 N ATOM 411 CA TYR A 31 -1.692 0.221 -2.560 1.00 0.00 C ATOM 412 C TYR A 31 -2.466 0.084 -3.868 1.00 0.00 C ATOM 413 O TYR A 31 -3.057 -0.959 -4.147 1.00 0.00 O ATOM 414 CB TYR A 31 -0.367 -0.537 -2.657 1.00 0.00 C ATOM 415 CG TYR A 31 0.434 -0.523 -1.374 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.167 0.597 -1.003 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.458 -1.629 -0.535 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.901 0.615 0.168 1.00 0.00 C ATOM 419 CE2 TYR A 31 1.187 -1.620 0.638 1.00 0.00 C ATOM 420 CZ TYR A 31 1.907 -0.496 0.985 1.00 0.00 C ATOM 421 OH TYR A 31 2.636 -0.483 2.152 1.00 0.00 O ATOM 0 H TYR A 31 -3.075 -1.072 -1.659 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.486 1.278 -2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.569 -1.571 -2.938 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.234 -0.101 -3.455 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.163 1.469 -1.641 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.103 -2.512 -0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.466 1.494 0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.193 -2.488 1.280 1.00 0.00 H new ATOM 0 HH TYR A 31 2.533 -1.342 2.612 1.00 0.00 H new ATOM 431 N HIS A 32 -2.456 1.146 -4.667 1.00 0.00 N ATOM 432 CA HIS A 32 -3.155 1.146 -5.948 1.00 0.00 C ATOM 433 C HIS A 32 -2.658 0.011 -6.838 1.00 0.00 C ATOM 434 O HIS A 32 -1.780 -0.759 -6.447 1.00 0.00 O ATOM 435 CB HIS A 32 -2.964 2.487 -6.657 1.00 0.00 C ATOM 436 CG HIS A 32 -4.040 3.484 -6.355 1.00 0.00 C ATOM 437 ND1 HIS A 32 -3.820 4.845 -6.332 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.351 3.310 -6.064 1.00 0.00 C ATOM 439 CE1 HIS A 32 -4.949 5.466 -6.038 1.00 0.00 C ATOM 440 NE2 HIS A 32 -5.893 4.557 -5.871 1.00 0.00 N ATOM 0 H HIS A 32 -1.972 2.017 -4.451 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.217 0.994 -5.755 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.000 2.907 -6.369 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.929 2.318 -7.733 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.873 2.367 -5.996 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.078 6.535 -5.949 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.867 4.750 -5.637 1.00 0.00 H new ATOM 448 N LEU A 33 -3.226 -0.088 -8.034 1.00 0.00 N ATOM 449 CA LEU A 33 -2.842 -1.130 -8.980 1.00 0.00 C ATOM 450 C LEU A 33 -1.698 -0.660 -9.873 1.00 0.00 C ATOM 451 O LEU A 33 -0.928 -1.470 -10.390 1.00 0.00 O ATOM 452 CB LEU A 33 -4.042 -1.533 -9.840 1.00 0.00 C ATOM 453 CG LEU A 33 -4.976 -2.583 -9.237 1.00 0.00 C ATOM 454 CD1 LEU A 33 -6.202 -2.774 -10.116 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.243 -3.903 -9.047 1.00 0.00 C ATOM 0 H LEU A 33 -3.954 0.541 -8.372 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.503 -1.996 -8.411 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.625 -0.638 -10.057 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.671 -1.910 -10.793 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.306 -2.230 -8.260 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.855 -3.525 -9.671 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.740 -1.830 -10.201 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.891 -3.105 -11.107 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.923 -4.638 -8.617 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.884 -4.262 -10.011 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.397 -3.756 -8.376 1.00 0.00 H new ATOM 467 N ASP A 34 -1.591 0.652 -10.046 1.00 0.00 N ATOM 468 CA ASP A 34 -0.538 1.231 -10.874 1.00 0.00 C ATOM 469 C ASP A 34 0.583 1.799 -10.008 1.00 0.00 C ATOM 470 O ASP A 34 1.721 1.936 -10.459 1.00 0.00 O ATOM 471 CB ASP A 34 -1.111 2.327 -11.773 1.00 0.00 C ATOM 472 CG ASP A 34 -0.037 3.245 -12.322 1.00 0.00 C ATOM 473 OD1 ASP A 34 0.743 2.795 -13.188 1.00 0.00 O ATOM 474 OD2 ASP A 34 0.024 4.414 -11.887 1.00 0.00 O ATOM 0 H ASP A 34 -2.220 1.336 -9.624 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.124 0.440 -11.499 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.651 1.868 -12.601 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -1.834 2.915 -11.208 1.00 0.00 H new ATOM 479 N CYS A 35 0.253 2.129 -8.764 1.00 0.00 N ATOM 480 CA CYS A 35 1.230 2.684 -7.835 1.00 0.00 C ATOM 481 C CYS A 35 1.888 1.579 -7.013 1.00 0.00 C ATOM 482 O CYS A 35 1.894 1.627 -5.782 1.00 0.00 O ATOM 483 CB CYS A 35 0.562 3.698 -6.905 1.00 0.00 C ATOM 484 SG CYS A 35 -0.509 4.898 -7.761 1.00 0.00 S ATOM 0 H CYS A 35 -0.684 2.022 -8.376 1.00 0.00 H new ATOM 0 HA CYS A 35 2.002 3.188 -8.417 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.031 3.161 -6.165 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.335 4.240 -6.361 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.699 4.867 -7.239 1.00 0.00 H new ATOM 489 N LEU A 36 2.439 0.586 -7.701 1.00 0.00 N ATOM 490 CA LEU A 36 3.100 -0.532 -7.035 1.00 0.00 C ATOM 491 C LEU A 36 4.574 -0.601 -7.420 1.00 0.00 C ATOM 492 O LEU A 36 5.068 0.235 -8.177 1.00 0.00 O ATOM 493 CB LEU A 36 2.406 -1.847 -7.393 1.00 0.00 C ATOM 494 CG LEU A 36 1.107 -2.147 -6.643 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.426 -3.376 -7.225 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.381 -2.340 -5.159 1.00 0.00 C ATOM 0 H LEU A 36 2.442 0.531 -8.720 1.00 0.00 H new ATOM 0 HA LEU A 36 3.032 -0.373 -5.959 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.192 -1.842 -8.462 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.104 -2.664 -7.211 1.00 0.00 H new ATOM 0 HG LEU A 36 0.437 -1.296 -6.761 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.496 -3.574 -6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.195 -3.201 -8.276 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.091 -4.236 -7.138 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.446 -2.553 -4.641 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.070 -3.174 -5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.824 -1.432 -4.750 1.00 0.00 H new ATOM 508 N ASP A 37 5.271 -1.602 -6.895 1.00 0.00 N ATOM 509 CA ASP A 37 6.689 -1.782 -7.186 1.00 0.00 C ATOM 510 C ASP A 37 7.072 -3.258 -7.128 1.00 0.00 C ATOM 511 O ASP A 37 7.341 -3.813 -6.063 1.00 0.00 O ATOM 512 CB ASP A 37 7.540 -0.983 -6.198 1.00 0.00 C ATOM 513 CG ASP A 37 8.461 0.001 -6.892 1.00 0.00 C ATOM 514 OD1 ASP A 37 7.954 0.861 -7.643 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.689 -0.088 -6.684 1.00 0.00 O ATOM 0 H ASP A 37 4.878 -2.302 -6.266 1.00 0.00 H new ATOM 0 HA ASP A 37 6.877 -1.415 -8.195 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.886 -0.443 -5.513 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.134 -1.670 -5.596 1.00 0.00 H new ATOM 520 N PRO A 38 7.097 -3.909 -8.300 1.00 0.00 N ATOM 521 CA PRO A 38 6.778 -3.259 -9.575 1.00 0.00 C ATOM 522 C PRO A 38 5.299 -2.905 -9.691 1.00 0.00 C ATOM 523 O PRO A 38 4.468 -3.342 -8.895 1.00 0.00 O ATOM 524 CB PRO A 38 7.160 -4.313 -10.617 1.00 0.00 C ATOM 525 CG PRO A 38 7.051 -5.613 -9.897 1.00 0.00 C ATOM 526 CD PRO A 38 7.438 -5.332 -8.472 1.00 0.00 C ATOM 0 HA PRO A 38 7.306 -2.313 -9.693 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.492 -4.280 -11.478 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.171 -4.151 -10.992 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.036 -6.007 -9.955 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.709 -6.360 -10.340 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.889 -5.964 -7.774 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.499 -5.515 -8.300 1.00 0.00 H new ATOM 534 N PRO A 39 4.962 -2.096 -10.706 1.00 0.00 N ATOM 535 CA PRO A 39 3.581 -1.667 -10.951 1.00 0.00 C ATOM 536 C PRO A 39 2.697 -2.810 -11.439 1.00 0.00 C ATOM 537 O PRO A 39 3.193 -3.832 -11.916 1.00 0.00 O ATOM 538 CB PRO A 39 3.729 -0.602 -12.040 1.00 0.00 C ATOM 539 CG PRO A 39 4.997 -0.950 -12.741 1.00 0.00 C ATOM 540 CD PRO A 39 5.901 -1.538 -11.693 1.00 0.00 C ATOM 0 HA PRO A 39 3.099 -1.304 -10.043 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.881 -0.616 -12.725 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.776 0.399 -11.611 1.00 0.00 H new ATOM 0 HG2 PRO A 39 4.815 -1.663 -13.545 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.447 -0.067 -13.194 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.551 -2.308 -12.109 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.547 -0.781 -11.249 1.00 0.00 H new ATOM 548 N LEU A 40 1.387 -2.631 -11.317 1.00 0.00 N ATOM 549 CA LEU A 40 0.432 -3.648 -11.747 1.00 0.00 C ATOM 550 C LEU A 40 -0.619 -3.049 -12.676 1.00 0.00 C ATOM 551 O LEU A 40 -0.611 -1.849 -12.949 1.00 0.00 O ATOM 552 CB LEU A 40 -0.247 -4.283 -10.532 1.00 0.00 C ATOM 553 CG LEU A 40 0.387 -5.573 -10.008 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.352 -6.066 -8.773 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.394 -6.642 -11.090 1.00 0.00 C ATOM 0 H LEU A 40 0.961 -1.792 -10.924 1.00 0.00 H new ATOM 0 HA LEU A 40 0.978 -4.417 -12.294 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.258 -3.552 -9.723 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.286 -4.490 -10.788 1.00 0.00 H new ATOM 0 HG LEU A 40 1.419 -5.361 -9.729 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.112 -6.984 -8.414 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.305 -5.306 -7.993 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.394 -6.261 -9.026 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.849 -7.552 -10.699 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.629 -6.852 -11.401 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.968 -6.289 -11.947 1.00 0.00 H new ATOM 567 N LYS A 41 -1.524 -3.894 -13.158 1.00 0.00 N ATOM 568 CA LYS A 41 -2.585 -3.450 -14.055 1.00 0.00 C ATOM 569 C LYS A 41 -3.911 -4.114 -13.699 1.00 0.00 C ATOM 570 O LYS A 41 -4.828 -3.463 -13.195 1.00 0.00 O ATOM 571 CB LYS A 41 -2.219 -3.764 -15.507 1.00 0.00 C ATOM 572 CG LYS A 41 -3.229 -3.245 -16.515 1.00 0.00 C ATOM 573 CD LYS A 41 -3.201 -1.728 -16.601 1.00 0.00 C ATOM 574 CE LYS A 41 -2.694 -1.256 -17.955 1.00 0.00 C ATOM 575 NZ LYS A 41 -1.738 -0.121 -17.825 1.00 0.00 N ATOM 0 H LYS A 41 -1.544 -4.891 -12.942 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.696 -2.372 -13.940 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.243 -3.332 -15.728 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.124 -4.844 -15.624 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.017 -3.670 -17.496 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.229 -3.576 -16.234 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.203 -1.334 -16.429 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.562 -1.330 -15.813 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.206 -2.084 -18.469 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.539 -0.950 -18.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.416 0.171 -18.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.210 0.679 -17.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.920 -0.420 -17.257 1.00 0.00 H new ATOM 589 N THR A 42 -4.007 -5.413 -13.962 1.00 0.00 N ATOM 590 CA THR A 42 -5.221 -6.165 -13.669 1.00 0.00 C ATOM 591 C THR A 42 -5.142 -6.823 -12.297 1.00 0.00 C ATOM 592 O THR A 42 -4.215 -6.568 -11.528 1.00 0.00 O ATOM 593 CB THR A 42 -5.481 -7.249 -14.732 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.504 -8.290 -14.618 1.00 0.00 O ATOM 595 CG2 THR A 42 -5.436 -6.656 -16.132 1.00 0.00 C ATOM 0 H THR A 42 -3.258 -5.967 -14.378 1.00 0.00 H new ATOM 0 HA THR A 42 -6.045 -5.452 -13.680 1.00 0.00 H new ATOM 0 HB THR A 42 -6.475 -7.663 -14.562 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.677 -8.976 -15.296 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.622 -7.440 -16.866 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.200 -5.884 -16.225 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.454 -6.218 -16.310 1.00 0.00 H new ATOM 603 N ILE A 43 -6.120 -7.671 -11.995 1.00 0.00 N ATOM 604 CA ILE A 43 -6.159 -8.367 -10.715 1.00 0.00 C ATOM 605 C ILE A 43 -5.080 -9.442 -10.641 1.00 0.00 C ATOM 606 O ILE A 43 -5.106 -10.435 -11.367 1.00 0.00 O ATOM 607 CB ILE A 43 -7.533 -9.019 -10.471 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.640 -7.964 -10.535 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.550 -9.731 -9.127 1.00 0.00 C ATOM 610 CD1 ILE A 43 -8.477 -6.854 -9.521 1.00 0.00 C ATOM 0 H ILE A 43 -6.896 -7.892 -12.619 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.978 -7.619 -9.943 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.713 -9.757 -11.253 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.661 -7.531 -11.535 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -9.603 -8.450 -10.378 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.528 -10.187 -8.969 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.783 -10.505 -9.116 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.352 -9.012 -8.332 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.297 -6.143 -9.625 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.487 -7.275 -8.516 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -7.530 -6.342 -9.691 1.00 0.00 H new ATOM 622 N PRO A 44 -4.107 -9.241 -9.739 1.00 0.00 N ATOM 623 CA PRO A 44 -3.000 -10.183 -9.546 1.00 0.00 C ATOM 624 C PRO A 44 -3.457 -11.490 -8.907 1.00 0.00 C ATOM 625 O PRO A 44 -3.430 -11.638 -7.685 1.00 0.00 O ATOM 626 CB PRO A 44 -2.054 -9.430 -8.606 1.00 0.00 C ATOM 627 CG PRO A 44 -2.930 -8.474 -7.873 1.00 0.00 C ATOM 628 CD PRO A 44 -4.012 -8.079 -8.839 1.00 0.00 C ATOM 0 HA PRO A 44 -2.542 -10.474 -10.491 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.552 -10.112 -7.920 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.276 -8.907 -9.163 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.353 -8.937 -6.982 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.365 -7.602 -7.542 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.956 -7.888 -8.329 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.753 -7.170 -9.382 1.00 0.00 H new ATOM 636 N LYS A 45 -3.875 -12.436 -9.741 1.00 0.00 N ATOM 637 CA LYS A 45 -4.336 -13.732 -9.258 1.00 0.00 C ATOM 638 C LYS A 45 -3.296 -14.374 -8.344 1.00 0.00 C ATOM 639 O LYS A 45 -2.094 -14.208 -8.544 1.00 0.00 O ATOM 640 CB LYS A 45 -4.636 -14.661 -10.437 1.00 0.00 C ATOM 641 CG LYS A 45 -5.963 -15.389 -10.315 1.00 0.00 C ATOM 642 CD LYS A 45 -5.892 -16.783 -10.916 1.00 0.00 C ATOM 643 CE LYS A 45 -5.204 -17.761 -9.977 1.00 0.00 C ATOM 644 NZ LYS A 45 -5.957 -17.928 -8.702 1.00 0.00 N ATOM 0 H LYS A 45 -3.904 -12.329 -10.755 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.250 -13.574 -8.685 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.634 -14.078 -11.358 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.835 -15.395 -10.523 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.245 -15.459 -9.265 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.742 -14.815 -10.817 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.899 -17.137 -11.137 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.353 -16.745 -11.862 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.104 -18.728 -10.469 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.196 -17.408 -9.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.708 -18.840 -8.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.711 -17.156 -8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.978 -17.904 -8.896 1.00 0.00 H new ATOM 658 N GLY A 46 -3.769 -15.108 -7.342 1.00 0.00 N ATOM 659 CA GLY A 46 -2.867 -15.764 -6.413 1.00 0.00 C ATOM 660 C GLY A 46 -2.541 -14.899 -5.212 1.00 0.00 C ATOM 661 O GLY A 46 -2.716 -13.682 -5.250 1.00 0.00 O ATOM 0 H GLY A 46 -4.760 -15.260 -7.157 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.316 -16.697 -6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.944 -16.024 -6.931 1.00 0.00 H new ATOM 665 N MET A 47 -2.068 -15.529 -4.142 1.00 0.00 N ATOM 666 CA MET A 47 -1.718 -14.809 -2.923 1.00 0.00 C ATOM 667 C MET A 47 -0.773 -13.651 -3.229 1.00 0.00 C ATOM 668 O MET A 47 0.421 -13.855 -3.452 1.00 0.00 O ATOM 669 CB MET A 47 -1.072 -15.757 -1.912 1.00 0.00 C ATOM 670 CG MET A 47 -0.717 -15.089 -0.593 1.00 0.00 C ATOM 671 SD MET A 47 -0.503 -16.273 0.750 1.00 0.00 S ATOM 672 CE MET A 47 0.980 -15.638 1.528 1.00 0.00 C ATOM 0 H MET A 47 -1.918 -16.537 -4.094 1.00 0.00 H new ATOM 0 HA MET A 47 -2.634 -14.404 -2.494 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.752 -16.587 -1.718 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.168 -16.181 -2.350 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.202 -14.516 -0.716 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.501 -14.381 -0.326 1.00 0.00 H new ATOM 0 HE1 MET A 47 1.202 -16.223 2.421 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.815 -15.709 0.831 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.827 -14.595 1.806 1.00 0.00 H new ATOM 682 N TRP A 48 -1.313 -12.438 -3.237 1.00 0.00 N ATOM 683 CA TRP A 48 -0.517 -11.249 -3.516 1.00 0.00 C ATOM 684 C TRP A 48 -0.058 -10.585 -2.222 1.00 0.00 C ATOM 685 O TRP A 48 -0.789 -10.566 -1.231 1.00 0.00 O ATOM 686 CB TRP A 48 -1.322 -10.256 -4.356 1.00 0.00 C ATOM 687 CG TRP A 48 -0.527 -9.060 -4.786 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.264 -8.958 -5.894 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.446 -7.798 -4.115 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.833 -7.708 -5.953 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.412 -6.978 -4.873 1.00 0.00 C ATOM 692 CE3 TRP A 48 -1.016 -7.281 -2.948 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.713 -5.670 -4.500 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.716 -5.983 -2.579 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.141 -5.190 -3.353 1.00 0.00 C ATOM 0 H TRP A 48 -2.299 -12.252 -3.053 1.00 0.00 H new ATOM 0 HA TRP A 48 0.365 -11.557 -4.077 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.705 -10.766 -5.240 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.186 -9.922 -3.782 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.420 -9.744 -6.618 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.465 -7.378 -6.682 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.679 -7.885 -2.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.374 -5.057 -5.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.150 -5.573 -1.679 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.355 -4.179 -3.038 1.00 0.00 H new ATOM 706 N ILE A 49 1.154 -10.042 -2.238 1.00 0.00 N ATOM 707 CA ILE A 49 1.708 -9.376 -1.066 1.00 0.00 C ATOM 708 C ILE A 49 2.421 -8.085 -1.452 1.00 0.00 C ATOM 709 O ILE A 49 3.275 -8.076 -2.340 1.00 0.00 O ATOM 710 CB ILE A 49 2.695 -10.289 -0.313 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.047 -11.643 -0.018 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.155 -9.624 0.975 1.00 0.00 C ATOM 713 CD1 ILE A 49 2.987 -12.635 0.631 1.00 0.00 C ATOM 0 H ILE A 49 1.771 -10.050 -3.050 1.00 0.00 H new ATOM 0 HA ILE A 49 0.869 -9.143 -0.411 1.00 0.00 H new ATOM 0 HB ILE A 49 3.568 -10.455 -0.945 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.187 -11.490 0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.671 -12.067 -0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.852 -10.281 1.495 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.651 -8.682 0.741 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.293 -9.431 1.613 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.460 -13.572 0.811 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.836 -12.817 -0.028 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.344 -12.232 1.579 1.00 0.00 H new ATOM 725 N CYS A 50 2.067 -6.996 -0.779 1.00 0.00 N ATOM 726 CA CYS A 50 2.674 -5.698 -1.050 1.00 0.00 C ATOM 727 C CYS A 50 4.196 -5.787 -0.995 1.00 0.00 C ATOM 728 O CYS A 50 4.769 -6.641 -0.319 1.00 0.00 O ATOM 729 CB CYS A 50 2.176 -4.659 -0.043 1.00 0.00 C ATOM 730 SG CYS A 50 2.861 -4.860 1.633 1.00 0.00 S ATOM 0 H CYS A 50 1.362 -6.986 -0.041 1.00 0.00 H new ATOM 0 HA CYS A 50 2.382 -5.391 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.427 -3.664 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.089 -4.714 0.011 1.00 0.00 H new ATOM 0 HG CYS A 50 1.912 -4.719 2.510 1.00 0.00 H new ATOM 735 N PRO A 51 4.868 -4.883 -1.725 1.00 0.00 N ATOM 736 CA PRO A 51 6.332 -4.838 -1.776 1.00 0.00 C ATOM 737 C PRO A 51 6.944 -4.374 -0.458 1.00 0.00 C ATOM 738 O PRO A 51 8.152 -4.487 -0.250 1.00 0.00 O ATOM 739 CB PRO A 51 6.617 -3.822 -2.884 1.00 0.00 C ATOM 740 CG PRO A 51 5.409 -2.951 -2.920 1.00 0.00 C ATOM 741 CD PRO A 51 4.250 -3.836 -2.555 1.00 0.00 C ATOM 0 HA PRO A 51 6.764 -5.822 -1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.516 -3.244 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.777 -4.316 -3.842 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.504 -2.123 -2.218 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.271 -2.516 -3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.484 -3.289 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.771 -4.255 -3.440 1.00 0.00 H new ATOM 749 N ARG A 52 6.102 -3.853 0.429 1.00 0.00 N ATOM 750 CA ARG A 52 6.561 -3.372 1.726 1.00 0.00 C ATOM 751 C ARG A 52 6.783 -4.534 2.690 1.00 0.00 C ATOM 752 O ARG A 52 7.560 -4.428 3.639 1.00 0.00 O ATOM 753 CB ARG A 52 5.547 -2.391 2.318 1.00 0.00 C ATOM 754 CG ARG A 52 6.044 -0.955 2.364 1.00 0.00 C ATOM 755 CD ARG A 52 5.996 -0.395 3.777 1.00 0.00 C ATOM 756 NE ARG A 52 6.546 0.956 3.849 1.00 0.00 N ATOM 757 CZ ARG A 52 6.971 1.518 4.975 1.00 0.00 C ATOM 758 NH1 ARG A 52 6.909 0.849 6.118 1.00 0.00 N ATOM 759 NH2 ARG A 52 7.459 2.752 4.959 1.00 0.00 N ATOM 0 H ARG A 52 5.099 -3.753 0.273 1.00 0.00 H new ATOM 0 HA ARG A 52 7.511 -2.858 1.579 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.630 -2.431 1.730 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.292 -2.711 3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.066 -0.910 1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.435 -0.336 1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.964 -0.386 4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.555 -1.050 4.446 1.00 0.00 H new ATOM 0 HE ARG A 52 6.607 1.498 2.987 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.534 -0.100 6.134 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.236 1.283 6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.508 3.270 4.082 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.785 3.183 5.824 1.00 0.00 H new ATOM 773 N CYS A 53 6.094 -5.643 2.440 1.00 0.00 N ATOM 774 CA CYS A 53 6.214 -6.825 3.285 1.00 0.00 C ATOM 775 C CYS A 53 7.394 -7.688 2.848 1.00 0.00 C ATOM 776 O CYS A 53 8.250 -8.041 3.658 1.00 0.00 O ATOM 777 CB CYS A 53 4.923 -7.644 3.238 1.00 0.00 C ATOM 778 SG CYS A 53 3.628 -7.057 4.377 1.00 0.00 S ATOM 0 H CYS A 53 5.447 -5.747 1.659 1.00 0.00 H new ATOM 0 HA CYS A 53 6.389 -6.494 4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.532 -7.628 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.155 -8.683 3.473 1.00 0.00 H new ATOM 0 HG CYS A 53 2.945 -6.110 3.806 1.00 0.00 H new ATOM 783 N GLN A 54 7.430 -8.023 1.562 1.00 0.00 N ATOM 784 CA GLN A 54 8.504 -8.846 1.018 1.00 0.00 C ATOM 785 C GLN A 54 9.869 -8.272 1.385 1.00 0.00 C ATOM 786 O GLN A 54 10.844 -9.009 1.533 1.00 0.00 O ATOM 787 CB GLN A 54 8.374 -8.951 -0.502 1.00 0.00 C ATOM 788 CG GLN A 54 7.107 -9.657 -0.957 1.00 0.00 C ATOM 789 CD GLN A 54 7.327 -11.131 -1.233 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.260 -11.740 -0.708 1.00 0.00 O ATOM 791 NE2 GLN A 54 6.467 -11.714 -2.059 1.00 0.00 N ATOM 0 H GLN A 54 6.729 -7.738 0.878 1.00 0.00 H new ATOM 0 HA GLN A 54 8.420 -9.842 1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.395 -7.949 -0.930 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.239 -9.485 -0.896 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.339 -9.545 -0.192 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.731 -9.175 -1.859 1.00 0.00 H new ATOM 0 HE21 GLN A 54 5.708 -11.171 -2.472 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.565 -12.705 -2.281 1.00 0.00 H new