USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=14 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 148:sc= 0.936 USER MOD Set 1.2: A 15 CYS SG : rot -54:sc= 0.905 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.5 X(o=0.46,f=0.17) USER MOD Set 1.4: A 35 CYS SG : rot 124:sc= 0.119 USER MOD Set 2.1: A 24 CYS SG : rot 143:sc= 2.38 USER MOD Set 2.2: A 26 THR OG1 : rot 68:sc= 1.16 USER MOD Set 2.3: A 27 CYS SG : rot -54:sc= 1.45 USER MOD Set 2.4: A 50 CYS SG : rot -137:sc= 1.48 USER MOD Set 2.5: A 53 CYS SG : rot 85:sc= 0.144 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= -0.0135 X(o=-0.014,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 30:sc= -0.0102 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -171:sc= 0 (180deg=-0.0666) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.212 0.630 5.925 1.00 0.00 N ATOM 84 CA GLU A 9 -6.446 1.993 5.462 1.00 0.00 C ATOM 85 C GLU A 9 -7.443 2.011 4.306 1.00 0.00 C ATOM 86 O GLU A 9 -8.033 0.986 3.965 1.00 0.00 O ATOM 87 CB GLU A 9 -5.130 2.640 5.025 1.00 0.00 C ATOM 88 CG GLU A 9 -4.008 2.478 6.036 1.00 0.00 C ATOM 89 CD GLU A 9 -2.739 3.195 5.618 1.00 0.00 C ATOM 90 OE1 GLU A 9 -2.843 4.237 4.937 1.00 0.00 O ATOM 91 OE2 GLU A 9 -1.641 2.716 5.972 1.00 0.00 O ATOM 0 HA GLU A 9 -6.866 2.564 6.290 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.818 2.204 4.076 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.298 3.702 4.848 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.336 2.861 7.002 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.795 1.417 6.170 1.00 0.00 H new ATOM 98 N ASP A 10 -7.625 3.183 3.708 1.00 0.00 N ATOM 99 CA ASP A 10 -8.549 3.336 2.591 1.00 0.00 C ATOM 100 C ASP A 10 -8.043 4.386 1.607 1.00 0.00 C ATOM 101 O ASP A 10 -8.827 5.012 0.893 1.00 0.00 O ATOM 102 CB ASP A 10 -9.939 3.724 3.100 1.00 0.00 C ATOM 103 CG ASP A 10 -10.616 2.594 3.850 1.00 0.00 C ATOM 104 OD1 ASP A 10 -11.249 1.741 3.193 1.00 0.00 O ATOM 105 OD2 ASP A 10 -10.513 2.563 5.094 1.00 0.00 O ATOM 0 H ASP A 10 -7.145 4.041 3.978 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.614 2.380 2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.854 4.591 3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.562 4.021 2.256 1.00 0.00 H new ATOM 110 N PHE A 11 -6.728 4.575 1.575 1.00 0.00 N ATOM 111 CA PHE A 11 -6.117 5.551 0.680 1.00 0.00 C ATOM 112 C PHE A 11 -4.752 5.068 0.200 1.00 0.00 C ATOM 113 O PHE A 11 -3.986 4.476 0.961 1.00 0.00 O ATOM 114 CB PHE A 11 -5.973 6.901 1.385 1.00 0.00 C ATOM 115 CG PHE A 11 -7.212 7.329 2.119 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.244 7.967 1.451 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.344 7.093 3.478 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.384 8.362 2.124 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.483 7.485 4.157 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.504 8.120 3.478 1.00 0.00 C ATOM 0 H PHE A 11 -6.065 4.065 2.159 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.767 5.669 -0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.143 6.847 2.090 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.716 7.661 0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.156 8.158 0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.548 6.597 4.013 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.181 8.860 1.591 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.574 7.295 5.216 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.395 8.427 4.005 1.00 0.00 H new ATOM 130 N CYS A 12 -4.454 5.323 -1.070 1.00 0.00 N ATOM 131 CA CYS A 12 -3.183 4.914 -1.655 1.00 0.00 C ATOM 132 C CYS A 12 -2.012 5.390 -0.800 1.00 0.00 C ATOM 133 O CYS A 12 -1.999 6.526 -0.324 1.00 0.00 O ATOM 134 CB CYS A 12 -3.050 5.467 -3.075 1.00 0.00 C ATOM 135 SG CYS A 12 -1.589 4.857 -3.977 1.00 0.00 S ATOM 0 H CYS A 12 -5.076 5.811 -1.714 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.163 3.825 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.946 5.209 -3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.006 6.555 -3.027 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.861 4.787 -5.246 1.00 0.00 H new ATOM 140 N SER A 13 -1.030 4.515 -0.610 1.00 0.00 N ATOM 141 CA SER A 13 0.143 4.844 0.191 1.00 0.00 C ATOM 142 C SER A 13 1.281 5.344 -0.694 1.00 0.00 C ATOM 143 O SER A 13 2.448 5.025 -0.465 1.00 0.00 O ATOM 144 CB SER A 13 0.602 3.622 0.989 1.00 0.00 C ATOM 145 OG SER A 13 0.946 3.980 2.316 1.00 0.00 O ATOM 0 H SER A 13 -1.023 3.573 -1.000 1.00 0.00 H new ATOM 0 HA SER A 13 -0.132 5.639 0.884 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.191 2.875 1.005 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.461 3.165 0.498 1.00 0.00 H new ATOM 0 HG SER A 13 1.235 3.182 2.806 1.00 0.00 H new ATOM 151 N VAL A 14 0.933 6.130 -1.708 1.00 0.00 N ATOM 152 CA VAL A 14 1.924 6.676 -2.627 1.00 0.00 C ATOM 153 C VAL A 14 1.477 8.025 -3.179 1.00 0.00 C ATOM 154 O VAL A 14 2.256 8.978 -3.225 1.00 0.00 O ATOM 155 CB VAL A 14 2.188 5.716 -3.802 1.00 0.00 C ATOM 156 CG1 VAL A 14 3.200 6.316 -4.766 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.665 4.365 -3.289 1.00 0.00 C ATOM 0 H VAL A 14 -0.028 6.403 -1.914 1.00 0.00 H new ATOM 0 HA VAL A 14 2.845 6.806 -2.059 1.00 0.00 H new ATOM 0 HB VAL A 14 1.253 5.565 -4.342 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.373 5.623 -5.589 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.815 7.257 -5.159 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.138 6.498 -4.242 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.847 3.699 -4.133 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.588 4.496 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.902 3.931 -2.642 1.00 0.00 H new ATOM 167 N CYS A 15 0.218 8.100 -3.596 1.00 0.00 N ATOM 168 CA CYS A 15 -0.334 9.333 -4.145 1.00 0.00 C ATOM 169 C CYS A 15 -1.459 9.866 -3.262 1.00 0.00 C ATOM 170 O CYS A 15 -1.748 11.062 -3.261 1.00 0.00 O ATOM 171 CB CYS A 15 -0.855 9.096 -5.564 1.00 0.00 C ATOM 172 SG CYS A 15 -2.280 7.966 -5.654 1.00 0.00 S ATOM 0 H CYS A 15 -0.440 7.321 -3.564 1.00 0.00 H new ATOM 0 HA CYS A 15 0.463 10.076 -4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.137 10.054 -6.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.046 8.693 -6.174 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.986 6.848 -5.059 1.00 0.00 H new ATOM 177 N ARG A 16 -2.089 8.969 -2.510 1.00 0.00 N ATOM 178 CA ARG A 16 -3.182 9.348 -1.623 1.00 0.00 C ATOM 179 C ARG A 16 -4.362 9.898 -2.419 1.00 0.00 C ATOM 180 O ARG A 16 -4.484 11.107 -2.615 1.00 0.00 O ATOM 181 CB ARG A 16 -2.707 10.391 -0.610 1.00 0.00 C ATOM 182 CG ARG A 16 -1.375 10.048 0.037 1.00 0.00 C ATOM 183 CD ARG A 16 -1.299 10.566 1.465 1.00 0.00 C ATOM 184 NE ARG A 16 -2.293 9.936 2.329 1.00 0.00 N ATOM 185 CZ ARG A 16 -2.489 10.281 3.597 1.00 0.00 C ATOM 186 NH1 ARG A 16 -1.764 11.246 4.145 1.00 0.00 N ATOM 187 NH2 ARG A 16 -3.413 9.660 4.320 1.00 0.00 N ATOM 0 H ARG A 16 -1.861 7.975 -2.498 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.509 8.456 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.621 11.357 -1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.462 10.500 0.168 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.235 8.967 0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.563 10.477 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.302 10.382 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.449 11.646 1.467 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.868 9.190 1.938 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.053 11.726 3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.917 11.509 5.119 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.973 8.917 3.902 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.563 9.926 5.293 1.00 0.00 H new ATOM 201 N LYS A 17 -5.230 9.001 -2.876 1.00 0.00 N ATOM 202 CA LYS A 17 -6.402 9.395 -3.650 1.00 0.00 C ATOM 203 C LYS A 17 -7.616 8.556 -3.264 1.00 0.00 C ATOM 204 O LYS A 17 -7.525 7.671 -2.413 1.00 0.00 O ATOM 205 CB LYS A 17 -6.122 9.247 -5.147 1.00 0.00 C ATOM 206 CG LYS A 17 -5.741 10.552 -5.826 1.00 0.00 C ATOM 207 CD LYS A 17 -6.921 11.505 -5.906 1.00 0.00 C ATOM 208 CE LYS A 17 -7.240 11.877 -7.345 1.00 0.00 C ATOM 209 NZ LYS A 17 -8.236 12.982 -7.425 1.00 0.00 N ATOM 0 H LYS A 17 -5.144 7.996 -2.724 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.619 10.440 -3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.318 8.525 -5.288 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.007 8.838 -5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.927 11.025 -5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.370 10.346 -6.830 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.795 11.043 -5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.700 12.408 -5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.324 12.176 -7.854 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.625 11.002 -7.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.427 13.206 -8.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.119 12.688 -6.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.858 13.825 -6.947 1.00 0.00 H new ATOM 223 N SER A 18 -8.750 8.839 -3.896 1.00 0.00 N ATOM 224 CA SER A 18 -9.983 8.112 -3.616 1.00 0.00 C ATOM 225 C SER A 18 -10.303 7.132 -4.742 1.00 0.00 C ATOM 226 O SER A 18 -9.977 7.376 -5.903 1.00 0.00 O ATOM 227 CB SER A 18 -11.145 9.089 -3.429 1.00 0.00 C ATOM 228 OG SER A 18 -11.637 9.542 -4.679 1.00 0.00 O ATOM 0 H SER A 18 -8.841 9.566 -4.605 1.00 0.00 H new ATOM 0 HA SER A 18 -9.842 7.547 -2.695 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.947 8.603 -2.874 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.816 9.941 -2.834 1.00 0.00 H new ATOM 0 HG SER A 18 -12.380 10.164 -4.532 1.00 0.00 H new ATOM 234 N GLY A 19 -10.944 6.023 -4.388 1.00 0.00 N ATOM 235 CA GLY A 19 -11.297 5.022 -5.378 1.00 0.00 C ATOM 236 C GLY A 19 -11.005 3.611 -4.907 1.00 0.00 C ATOM 237 O GLY A 19 -10.895 3.362 -3.707 1.00 0.00 O ATOM 0 H GLY A 19 -11.225 5.799 -3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.357 5.110 -5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.746 5.216 -6.298 1.00 0.00 H new ATOM 241 N GLN A 20 -10.880 2.687 -5.854 1.00 0.00 N ATOM 242 CA GLN A 20 -10.601 1.293 -5.528 1.00 0.00 C ATOM 243 C GLN A 20 -9.121 1.093 -5.219 1.00 0.00 C ATOM 244 O GLN A 20 -8.253 1.533 -5.973 1.00 0.00 O ATOM 245 CB GLN A 20 -11.021 0.384 -6.684 1.00 0.00 C ATOM 246 CG GLN A 20 -11.878 -0.794 -6.250 1.00 0.00 C ATOM 247 CD GLN A 20 -13.305 -0.392 -5.932 1.00 0.00 C ATOM 248 OE1 GLN A 20 -13.745 -0.480 -4.785 1.00 0.00 O ATOM 249 NE2 GLN A 20 -14.035 0.053 -6.947 1.00 0.00 N ATOM 0 H GLN A 20 -10.967 2.878 -6.852 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.177 1.030 -4.641 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.572 0.973 -7.417 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.128 0.009 -7.183 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.884 -1.545 -7.040 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.431 -1.259 -5.371 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.629 0.109 -7.881 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -15.002 0.339 -6.793 1.00 0.00 H new ATOM 258 N LEU A 21 -8.840 0.426 -4.104 1.00 0.00 N ATOM 259 CA LEU A 21 -7.464 0.167 -3.694 1.00 0.00 C ATOM 260 C LEU A 21 -7.263 -1.309 -3.366 1.00 0.00 C ATOM 261 O LEU A 21 -8.195 -1.995 -2.943 1.00 0.00 O ATOM 262 CB LEU A 21 -7.103 1.025 -2.481 1.00 0.00 C ATOM 263 CG LEU A 21 -6.326 2.309 -2.774 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.710 3.402 -1.789 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.828 2.049 -2.727 1.00 0.00 C ATOM 0 H LEU A 21 -9.546 0.055 -3.468 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.808 0.428 -4.524 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.024 1.292 -1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.515 0.417 -1.793 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.585 2.646 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.147 4.308 -2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.777 3.608 -1.872 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.482 3.074 -0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.291 2.974 -2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.552 1.687 -1.736 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.565 1.299 -3.473 1.00 0.00 H new ATOM 277 N LEU A 22 -6.041 -1.792 -3.562 1.00 0.00 N ATOM 278 CA LEU A 22 -5.716 -3.187 -3.284 1.00 0.00 C ATOM 279 C LEU A 22 -5.406 -3.390 -1.804 1.00 0.00 C ATOM 280 O LEU A 22 -4.984 -2.461 -1.116 1.00 0.00 O ATOM 281 CB LEU A 22 -4.523 -3.631 -4.132 1.00 0.00 C ATOM 282 CG LEU A 22 -4.429 -5.129 -4.426 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.652 -5.599 -5.199 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.155 -5.442 -5.197 1.00 0.00 C ATOM 0 H LEU A 22 -5.259 -1.239 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.584 -3.795 -3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.558 -3.096 -5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.608 -3.322 -3.626 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.397 -5.665 -3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.568 -6.667 -5.399 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.549 -5.410 -4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.716 -5.057 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.105 -6.512 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.157 -4.896 -6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.289 -5.142 -4.606 1.00 0.00 H new ATOM 296 N MET A 23 -5.617 -4.610 -1.323 1.00 0.00 N ATOM 297 CA MET A 23 -5.358 -4.936 0.074 1.00 0.00 C ATOM 298 C MET A 23 -4.300 -6.029 0.191 1.00 0.00 C ATOM 299 O MET A 23 -4.279 -6.973 -0.600 1.00 0.00 O ATOM 300 CB MET A 23 -6.648 -5.382 0.765 1.00 0.00 C ATOM 301 CG MET A 23 -7.815 -4.434 0.544 1.00 0.00 C ATOM 302 SD MET A 23 -9.301 -4.944 1.428 1.00 0.00 S ATOM 303 CE MET A 23 -9.392 -3.682 2.696 1.00 0.00 C ATOM 0 H MET A 23 -5.967 -5.390 -1.880 1.00 0.00 H new ATOM 0 HA MET A 23 -4.983 -4.038 0.566 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.921 -6.373 0.401 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.464 -5.475 1.835 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.531 -3.432 0.867 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.033 -4.375 -0.522 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.263 -3.862 3.326 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.490 -3.714 3.307 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.479 -2.701 2.228 1.00 0.00 H new ATOM 313 N CYS A 24 -3.424 -5.896 1.181 1.00 0.00 N ATOM 314 CA CYS A 24 -2.364 -6.872 1.400 1.00 0.00 C ATOM 315 C CYS A 24 -2.858 -8.028 2.266 1.00 0.00 C ATOM 316 O CYS A 24 -3.680 -7.838 3.162 1.00 0.00 O ATOM 317 CB CYS A 24 -1.157 -6.205 2.063 1.00 0.00 C ATOM 318 SG CYS A 24 0.259 -7.320 2.325 1.00 0.00 S ATOM 0 H CYS A 24 -3.427 -5.121 1.845 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.065 -7.269 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.835 -5.366 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.465 -5.795 3.025 1.00 0.00 H new ATOM 0 HG CYS A 24 1.366 -6.670 2.122 1.00 0.00 H new ATOM 323 N ASP A 25 -2.352 -9.224 1.991 1.00 0.00 N ATOM 324 CA ASP A 25 -2.740 -10.411 2.744 1.00 0.00 C ATOM 325 C ASP A 25 -1.749 -10.688 3.871 1.00 0.00 C ATOM 326 O ASP A 25 -1.380 -11.836 4.120 1.00 0.00 O ATOM 327 CB ASP A 25 -2.829 -11.624 1.817 1.00 0.00 C ATOM 328 CG ASP A 25 -4.013 -12.514 2.139 1.00 0.00 C ATOM 329 OD1 ASP A 25 -4.134 -12.940 3.306 1.00 0.00 O ATOM 330 OD2 ASP A 25 -4.819 -12.784 1.224 1.00 0.00 O ATOM 0 H ASP A 25 -1.671 -9.398 1.251 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.720 -10.227 3.183 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.905 -11.283 0.784 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.910 -12.205 1.895 1.00 0.00 H new ATOM 335 N THR A 26 -1.321 -9.628 4.549 1.00 0.00 N ATOM 336 CA THR A 26 -0.371 -9.756 5.647 1.00 0.00 C ATOM 337 C THR A 26 -0.405 -8.528 6.550 1.00 0.00 C ATOM 338 O THR A 26 -0.805 -8.609 7.711 1.00 0.00 O ATOM 339 CB THR A 26 1.065 -9.957 5.127 1.00 0.00 C ATOM 340 OG1 THR A 26 1.063 -10.031 3.698 1.00 0.00 O ATOM 341 CG2 THR A 26 1.677 -11.224 5.705 1.00 0.00 C ATOM 0 H THR A 26 -1.617 -8.671 4.357 1.00 0.00 H new ATOM 0 HA THR A 26 -0.668 -10.634 6.221 1.00 0.00 H new ATOM 0 HB THR A 26 1.665 -9.105 5.445 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.820 -9.158 3.326 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.691 -11.345 5.324 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.704 -11.152 6.792 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.075 -12.085 5.414 1.00 0.00 H new ATOM 349 N CYS A 27 0.015 -7.389 6.008 1.00 0.00 N ATOM 350 CA CYS A 27 0.033 -6.143 6.764 1.00 0.00 C ATOM 351 C CYS A 27 -1.294 -5.402 6.623 1.00 0.00 C ATOM 352 O CYS A 27 -2.266 -5.944 6.097 1.00 0.00 O ATOM 353 CB CYS A 27 1.181 -5.250 6.290 1.00 0.00 C ATOM 354 SG CYS A 27 0.961 -4.588 4.607 1.00 0.00 S ATOM 0 H CYS A 27 0.347 -7.304 5.047 1.00 0.00 H new ATOM 0 HA CYS A 27 0.183 -6.388 7.816 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.290 -4.418 6.985 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.109 -5.820 6.326 1.00 0.00 H new ATOM 0 HG CYS A 27 0.753 -5.568 3.779 1.00 0.00 H new ATOM 359 N SER A 28 -1.325 -4.161 7.096 1.00 0.00 N ATOM 360 CA SER A 28 -2.533 -3.346 7.026 1.00 0.00 C ATOM 361 C SER A 28 -2.286 -2.076 6.217 1.00 0.00 C ATOM 362 O SER A 28 -2.414 -0.965 6.732 1.00 0.00 O ATOM 363 CB SER A 28 -3.012 -2.984 8.433 1.00 0.00 C ATOM 364 OG SER A 28 -1.953 -2.454 9.211 1.00 0.00 O ATOM 0 H SER A 28 -0.528 -3.697 7.532 1.00 0.00 H new ATOM 0 HA SER A 28 -3.306 -3.929 6.526 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.821 -2.256 8.369 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.418 -3.870 8.921 1.00 0.00 H new ATOM 0 HG SER A 28 -2.285 -2.229 10.105 1.00 0.00 H new ATOM 370 N ARG A 29 -1.930 -2.250 4.949 1.00 0.00 N ATOM 371 CA ARG A 29 -1.664 -1.118 4.069 1.00 0.00 C ATOM 372 C ARG A 29 -2.246 -1.361 2.679 1.00 0.00 C ATOM 373 O ARG A 29 -2.194 -2.475 2.158 1.00 0.00 O ATOM 374 CB ARG A 29 -0.158 -0.869 3.965 1.00 0.00 C ATOM 375 CG ARG A 29 0.437 -0.216 5.202 1.00 0.00 C ATOM 376 CD ARG A 29 1.685 -0.947 5.673 1.00 0.00 C ATOM 377 NE ARG A 29 2.326 -0.269 6.796 1.00 0.00 N ATOM 378 CZ ARG A 29 1.812 -0.230 8.021 1.00 0.00 C ATOM 379 NH1 ARG A 29 0.656 -0.826 8.278 1.00 0.00 N ATOM 380 NH2 ARG A 29 2.455 0.407 8.991 1.00 0.00 N ATOM 0 H ARG A 29 -1.819 -3.163 4.508 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.143 -0.237 4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.347 -1.818 3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.038 -0.236 3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.683 0.823 4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.304 -0.206 6.002 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.421 -1.963 5.966 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.392 -1.027 4.847 1.00 0.00 H new ATOM 0 HE ARG A 29 3.217 0.200 6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.159 -1.316 7.535 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.264 -0.794 9.219 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.344 0.867 8.797 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.060 0.437 9.931 1.00 0.00 H new ATOM 394 N VAL A 30 -2.802 -0.310 2.084 1.00 0.00 N ATOM 395 CA VAL A 30 -3.394 -0.409 0.756 1.00 0.00 C ATOM 396 C VAL A 30 -2.515 0.269 -0.289 1.00 0.00 C ATOM 397 O VAL A 30 -1.806 1.230 0.009 1.00 0.00 O ATOM 398 CB VAL A 30 -4.797 0.225 0.718 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.762 -0.560 1.594 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.736 1.682 1.152 1.00 0.00 C ATOM 0 H VAL A 30 -2.855 0.619 2.501 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.476 -1.471 0.525 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.164 0.190 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.748 -0.097 1.555 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.828 -1.586 1.233 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.402 -0.560 2.623 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.736 2.114 1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.348 1.743 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.080 2.235 0.480 1.00 0.00 H new ATOM 410 N TYR A 31 -2.565 -0.239 -1.516 1.00 0.00 N ATOM 411 CA TYR A 31 -1.771 0.316 -2.606 1.00 0.00 C ATOM 412 C TYR A 31 -2.505 0.181 -3.937 1.00 0.00 C ATOM 413 O TYR A 31 -3.056 -0.874 -4.252 1.00 0.00 O ATOM 414 CB TYR A 31 -0.415 -0.386 -2.685 1.00 0.00 C ATOM 415 CG TYR A 31 0.334 -0.407 -1.372 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.157 0.649 -1.001 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.217 -1.484 -0.500 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.843 0.633 0.198 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.898 -1.507 0.701 1.00 0.00 C ATOM 420 CZ TYR A 31 1.710 -0.447 1.046 1.00 0.00 C ATOM 421 OH TYR A 31 2.391 -0.466 2.241 1.00 0.00 O ATOM 0 H TYR A 31 -3.147 -1.034 -1.780 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.613 1.375 -2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.565 -1.411 -3.024 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.199 0.111 -3.436 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.262 1.497 -1.661 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.417 -2.316 -0.767 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.480 1.462 0.470 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.795 -2.351 1.367 1.00 0.00 H new ATOM 0 HH TYR A 31 2.512 0.452 2.563 1.00 0.00 H new ATOM 431 N HIS A 32 -2.506 1.258 -4.716 1.00 0.00 N ATOM 432 CA HIS A 32 -3.170 1.262 -6.014 1.00 0.00 C ATOM 433 C HIS A 32 -2.616 0.159 -6.911 1.00 0.00 C ATOM 434 O HIS A 32 -1.725 -0.592 -6.511 1.00 0.00 O ATOM 435 CB HIS A 32 -3.001 2.621 -6.694 1.00 0.00 C ATOM 436 CG HIS A 32 -4.070 3.607 -6.335 1.00 0.00 C ATOM 437 ND1 HIS A 32 -3.880 4.972 -6.378 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.347 3.419 -5.927 1.00 0.00 C ATOM 439 CE1 HIS A 32 -4.993 5.581 -6.010 1.00 0.00 C ATOM 440 NE2 HIS A 32 -5.899 4.662 -5.731 1.00 0.00 N ATOM 0 H HIS A 32 -2.054 2.139 -4.471 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.232 1.076 -5.851 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.030 3.035 -6.423 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.997 2.479 -7.775 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.840 2.469 -5.782 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.137 6.650 -5.948 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.853 4.845 -5.421 1.00 0.00 H new ATOM 448 N LEU A 33 -3.148 0.067 -8.125 1.00 0.00 N ATOM 449 CA LEU A 33 -2.707 -0.945 -9.079 1.00 0.00 C ATOM 450 C LEU A 33 -1.574 -0.413 -9.951 1.00 0.00 C ATOM 451 O LEU A 33 -0.766 -1.181 -10.473 1.00 0.00 O ATOM 452 CB LEU A 33 -3.877 -1.390 -9.958 1.00 0.00 C ATOM 453 CG LEU A 33 -4.812 -2.436 -9.351 1.00 0.00 C ATOM 454 CD1 LEU A 33 -5.997 -2.690 -10.269 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.060 -3.731 -9.078 1.00 0.00 C ATOM 0 H LEU A 33 -3.885 0.681 -8.472 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.337 -1.802 -8.517 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.467 -0.510 -10.216 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.475 -1.788 -10.890 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.188 -2.051 -8.403 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.651 -3.437 -9.820 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.551 -1.762 -10.413 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.639 -3.053 -11.233 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.742 -4.464 -8.646 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.654 -4.120 -10.012 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.245 -3.538 -8.380 1.00 0.00 H new ATOM 467 N ASP A 34 -1.520 0.905 -10.103 1.00 0.00 N ATOM 468 CA ASP A 34 -0.484 1.541 -10.910 1.00 0.00 C ATOM 469 C ASP A 34 0.609 2.131 -10.024 1.00 0.00 C ATOM 470 O ASP A 34 1.726 2.378 -10.479 1.00 0.00 O ATOM 471 CB ASP A 34 -1.092 2.635 -11.788 1.00 0.00 C ATOM 472 CG ASP A 34 -2.114 2.091 -12.767 1.00 0.00 C ATOM 473 OD1 ASP A 34 -3.079 1.440 -12.317 1.00 0.00 O ATOM 474 OD2 ASP A 34 -1.948 2.317 -13.984 1.00 0.00 O ATOM 0 H ASP A 34 -2.181 1.555 -9.678 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.037 0.780 -11.549 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.564 3.385 -11.154 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.297 3.138 -12.339 1.00 0.00 H new ATOM 479 N CYS A 35 0.279 2.355 -8.756 1.00 0.00 N ATOM 480 CA CYS A 35 1.231 2.917 -7.806 1.00 0.00 C ATOM 481 C CYS A 35 1.874 1.818 -6.965 1.00 0.00 C ATOM 482 O CYS A 35 1.789 1.831 -5.737 1.00 0.00 O ATOM 483 CB CYS A 35 0.536 3.931 -6.895 1.00 0.00 C ATOM 484 SG CYS A 35 -0.512 5.130 -7.779 1.00 0.00 S ATOM 0 H CYS A 35 -0.641 2.156 -8.363 1.00 0.00 H new ATOM 0 HA CYS A 35 2.014 3.423 -8.371 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.077 3.393 -6.172 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.293 4.474 -6.330 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.719 5.089 -7.297 1.00 0.00 H new ATOM 489 N LEU A 36 2.518 0.869 -7.635 1.00 0.00 N ATOM 490 CA LEU A 36 3.177 -0.238 -6.951 1.00 0.00 C ATOM 491 C LEU A 36 4.665 -0.274 -7.281 1.00 0.00 C ATOM 492 O LEU A 36 5.169 0.576 -8.015 1.00 0.00 O ATOM 493 CB LEU A 36 2.524 -1.566 -7.341 1.00 0.00 C ATOM 494 CG LEU A 36 1.206 -1.897 -6.640 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.652 -3.221 -7.143 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.400 -1.936 -5.131 1.00 0.00 C ATOM 0 H LEU A 36 2.598 0.844 -8.652 1.00 0.00 H new ATOM 0 HA LEU A 36 3.066 -0.087 -5.877 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.349 -1.560 -8.417 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.232 -2.370 -7.138 1.00 0.00 H new ATOM 0 HG LEU A 36 0.485 -1.113 -6.873 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.286 -3.440 -6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.475 -3.157 -8.217 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.370 -4.016 -6.940 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.452 -2.173 -4.648 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.136 -2.699 -4.878 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.751 -0.964 -4.784 1.00 0.00 H new ATOM 508 N ASP A 37 5.363 -1.265 -6.737 1.00 0.00 N ATOM 509 CA ASP A 37 6.794 -1.414 -6.976 1.00 0.00 C ATOM 510 C ASP A 37 7.202 -2.883 -6.928 1.00 0.00 C ATOM 511 O ASP A 37 7.444 -3.451 -5.863 1.00 0.00 O ATOM 512 CB ASP A 37 7.591 -0.616 -5.943 1.00 0.00 C ATOM 513 CG ASP A 37 9.077 -0.599 -6.246 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.449 -0.201 -7.370 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.867 -0.983 -5.359 1.00 0.00 O ATOM 0 H ASP A 37 4.961 -1.977 -6.127 1.00 0.00 H new ATOM 0 HA ASP A 37 7.014 -1.027 -7.971 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.218 0.408 -5.912 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.430 -1.044 -4.954 1.00 0.00 H new ATOM 520 N PRO A 38 7.281 -3.514 -8.109 1.00 0.00 N ATOM 521 CA PRO A 38 6.995 -2.848 -9.383 1.00 0.00 C ATOM 522 C PRO A 38 5.515 -2.520 -9.547 1.00 0.00 C ATOM 523 O PRO A 38 4.664 -2.987 -8.790 1.00 0.00 O ATOM 524 CB PRO A 38 7.433 -3.878 -10.428 1.00 0.00 C ATOM 525 CG PRO A 38 7.323 -5.192 -9.734 1.00 0.00 C ATOM 526 CD PRO A 38 7.654 -4.927 -8.292 1.00 0.00 C ATOM 0 HA PRO A 38 7.509 -1.890 -9.466 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.795 -3.842 -11.311 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.453 -3.692 -10.764 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.319 -5.604 -9.835 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.011 -5.920 -10.165 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.092 -5.580 -7.624 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.711 -5.093 -8.086 1.00 0.00 H new ATOM 534 N PRO A 39 5.199 -1.697 -10.558 1.00 0.00 N ATOM 535 CA PRO A 39 3.820 -1.289 -10.844 1.00 0.00 C ATOM 536 C PRO A 39 2.976 -2.438 -11.385 1.00 0.00 C ATOM 537 O PRO A 39 3.501 -3.385 -11.973 1.00 0.00 O ATOM 538 CB PRO A 39 3.986 -0.201 -11.908 1.00 0.00 C ATOM 539 CG PRO A 39 5.285 -0.511 -12.568 1.00 0.00 C ATOM 540 CD PRO A 39 6.162 -1.103 -11.499 1.00 0.00 C ATOM 0 HA PRO A 39 3.300 -0.952 -9.947 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.164 -0.219 -12.624 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.997 0.793 -11.460 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.147 -1.211 -13.392 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.734 0.389 -12.987 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.841 -1.853 -11.906 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.778 -0.343 -11.018 1.00 0.00 H new ATOM 548 N LEU A 40 1.666 -2.349 -11.185 1.00 0.00 N ATOM 549 CA LEU A 40 0.748 -3.381 -11.653 1.00 0.00 C ATOM 550 C LEU A 40 -0.229 -2.816 -12.679 1.00 0.00 C ATOM 551 O LEU A 40 -0.192 -1.628 -12.999 1.00 0.00 O ATOM 552 CB LEU A 40 -0.022 -3.980 -10.475 1.00 0.00 C ATOM 553 CG LEU A 40 0.489 -5.323 -9.952 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.346 -5.788 -8.769 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.477 -6.366 -11.059 1.00 0.00 C ATOM 0 H LEU A 40 1.215 -1.572 -10.701 1.00 0.00 H new ATOM 0 HA LEU A 40 1.336 -4.165 -12.131 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.006 -3.263 -9.654 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.064 -4.101 -10.772 1.00 0.00 H new ATOM 0 HG LEU A 40 1.517 -5.192 -9.615 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.032 -6.745 -8.410 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.285 -5.051 -7.968 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.385 -5.902 -9.079 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.844 -7.315 -10.669 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.541 -6.494 -11.427 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.120 -6.037 -11.876 1.00 0.00 H new ATOM 567 N LYS A 41 -1.104 -3.675 -13.191 1.00 0.00 N ATOM 568 CA LYS A 41 -2.094 -3.263 -14.178 1.00 0.00 C ATOM 569 C LYS A 41 -3.445 -3.914 -13.899 1.00 0.00 C ATOM 570 O LYS A 41 -4.395 -3.246 -13.488 1.00 0.00 O ATOM 571 CB LYS A 41 -1.622 -3.627 -15.588 1.00 0.00 C ATOM 572 CG LYS A 41 -2.543 -3.126 -16.686 1.00 0.00 C ATOM 573 CD LYS A 41 -2.694 -4.151 -17.798 1.00 0.00 C ATOM 574 CE LYS A 41 -2.401 -3.541 -19.161 1.00 0.00 C ATOM 575 NZ LYS A 41 -0.943 -3.543 -19.467 1.00 0.00 N ATOM 0 H LYS A 41 -1.147 -4.662 -12.938 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.210 -2.181 -14.108 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.625 -3.216 -15.746 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.535 -4.711 -15.665 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.522 -2.898 -16.265 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.148 -2.197 -17.097 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.017 -4.986 -17.619 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.707 -4.554 -17.788 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.935 -4.098 -19.931 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.777 -2.518 -19.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.784 -3.120 -20.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.436 -2.990 -18.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.589 -4.521 -19.465 1.00 0.00 H new ATOM 589 N THR A 42 -3.525 -5.222 -14.123 1.00 0.00 N ATOM 590 CA THR A 42 -4.759 -5.963 -13.896 1.00 0.00 C ATOM 591 C THR A 42 -4.784 -6.572 -12.499 1.00 0.00 C ATOM 592 O THR A 42 -3.916 -6.290 -11.672 1.00 0.00 O ATOM 593 CB THR A 42 -4.941 -7.084 -14.936 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.006 -8.140 -14.687 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.746 -6.550 -16.347 1.00 0.00 C ATOM 0 H THR A 42 -2.749 -5.790 -14.462 1.00 0.00 H new ATOM 0 HA THR A 42 -5.578 -5.251 -13.994 1.00 0.00 H new ATOM 0 HB THR A 42 -5.957 -7.470 -14.848 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.129 -8.850 -15.352 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.879 -7.360 -17.064 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.478 -5.767 -16.544 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.741 -6.140 -16.445 1.00 0.00 H new ATOM 603 N ILE A 43 -5.783 -7.410 -12.242 1.00 0.00 N ATOM 604 CA ILE A 43 -5.920 -8.060 -10.945 1.00 0.00 C ATOM 605 C ILE A 43 -4.852 -9.132 -10.752 1.00 0.00 C ATOM 606 O ILE A 43 -4.826 -10.150 -11.444 1.00 0.00 O ATOM 607 CB ILE A 43 -7.310 -8.702 -10.780 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.406 -7.648 -10.948 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.423 -9.381 -9.423 1.00 0.00 C ATOM 610 CD1 ILE A 43 -8.975 -7.585 -12.348 1.00 0.00 C ATOM 0 H ILE A 43 -6.509 -7.655 -12.915 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.795 -7.285 -10.189 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.438 -9.459 -11.554 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.213 -7.859 -10.246 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -8.002 -6.670 -10.684 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.411 -9.830 -9.322 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.662 -10.157 -9.340 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.277 -8.643 -8.634 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.746 -6.816 -12.393 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.180 -7.343 -13.053 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.409 -8.550 -12.608 1.00 0.00 H new ATOM 622 N PRO A 44 -3.948 -8.900 -9.788 1.00 0.00 N ATOM 623 CA PRO A 44 -2.862 -9.834 -9.480 1.00 0.00 C ATOM 624 C PRO A 44 -3.368 -11.118 -8.832 1.00 0.00 C ATOM 625 O PRO A 44 -3.333 -11.265 -7.610 1.00 0.00 O ATOM 626 CB PRO A 44 -1.986 -9.050 -8.500 1.00 0.00 C ATOM 627 CG PRO A 44 -2.911 -8.068 -7.867 1.00 0.00 C ATOM 628 CD PRO A 44 -3.917 -7.707 -8.925 1.00 0.00 C ATOM 0 HA PRO A 44 -2.336 -10.157 -10.378 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.538 -9.708 -7.756 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.167 -8.548 -9.015 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.400 -8.499 -6.994 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.370 -7.186 -7.526 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.896 -7.497 -8.494 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.616 -6.818 -9.479 1.00 0.00 H new ATOM 636 N LYS A 45 -3.839 -12.047 -9.658 1.00 0.00 N ATOM 637 CA LYS A 45 -4.352 -13.320 -9.166 1.00 0.00 C ATOM 638 C LYS A 45 -3.341 -13.993 -8.242 1.00 0.00 C ATOM 639 O LYS A 45 -2.154 -13.671 -8.266 1.00 0.00 O ATOM 640 CB LYS A 45 -4.683 -14.247 -10.338 1.00 0.00 C ATOM 641 CG LYS A 45 -6.173 -14.431 -10.565 1.00 0.00 C ATOM 642 CD LYS A 45 -6.461 -15.656 -11.417 1.00 0.00 C ATOM 643 CE LYS A 45 -7.187 -15.285 -12.700 1.00 0.00 C ATOM 644 NZ LYS A 45 -8.038 -16.401 -13.199 1.00 0.00 N ATOM 0 H LYS A 45 -3.876 -11.942 -10.672 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.262 -13.122 -8.599 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.232 -13.846 -11.246 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.228 -15.221 -10.160 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.679 -14.528 -9.604 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.580 -13.545 -11.052 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.525 -16.160 -11.660 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.065 -16.363 -10.848 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.807 -14.406 -12.525 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.458 -15.014 -13.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.516 -16.108 -14.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.443 -17.232 -13.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.750 -16.643 -12.480 1.00 0.00 H new ATOM 658 N GLY A 46 -3.821 -14.930 -7.431 1.00 0.00 N ATOM 659 CA GLY A 46 -2.946 -15.635 -6.512 1.00 0.00 C ATOM 660 C GLY A 46 -2.585 -14.799 -5.300 1.00 0.00 C ATOM 661 O GLY A 46 -2.721 -13.576 -5.318 1.00 0.00 O ATOM 0 H GLY A 46 -4.800 -15.214 -7.394 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.433 -16.554 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.034 -15.926 -7.034 1.00 0.00 H new ATOM 665 N MET A 47 -2.124 -15.460 -4.243 1.00 0.00 N ATOM 666 CA MET A 47 -1.743 -14.770 -3.016 1.00 0.00 C ATOM 667 C MET A 47 -0.768 -13.634 -3.312 1.00 0.00 C ATOM 668 O MET A 47 0.417 -13.868 -3.551 1.00 0.00 O ATOM 669 CB MET A 47 -1.114 -15.752 -2.027 1.00 0.00 C ATOM 670 CG MET A 47 -0.699 -15.110 -0.713 1.00 0.00 C ATOM 671 SD MET A 47 0.176 -16.253 0.373 1.00 0.00 S ATOM 672 CE MET A 47 0.163 -15.335 1.911 1.00 0.00 C ATOM 0 H MET A 47 -2.005 -16.473 -4.212 1.00 0.00 H new ATOM 0 HA MET A 47 -2.644 -14.346 -2.572 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.824 -16.553 -1.822 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.240 -16.211 -2.490 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.061 -14.250 -0.919 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.585 -14.735 -0.201 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.803 -15.835 2.638 1.00 0.00 H new ATOM 0 HE2 MET A 47 0.533 -14.325 1.735 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.855 -15.286 2.297 1.00 0.00 H new ATOM 682 N TRP A 48 -1.274 -12.407 -3.294 1.00 0.00 N ATOM 683 CA TRP A 48 -0.446 -11.235 -3.561 1.00 0.00 C ATOM 684 C TRP A 48 0.040 -10.605 -2.261 1.00 0.00 C ATOM 685 O TRP A 48 -0.652 -10.646 -1.244 1.00 0.00 O ATOM 686 CB TRP A 48 -1.230 -10.208 -4.379 1.00 0.00 C ATOM 687 CG TRP A 48 -0.413 -9.015 -4.774 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.424 -8.914 -5.849 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.354 -7.755 -4.098 1.00 0.00 C ATOM 690 NE1 TRP A 48 1.000 -7.667 -5.881 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.539 -6.937 -4.818 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.969 -7.237 -2.955 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.830 -5.631 -4.430 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.679 -5.941 -2.571 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.213 -5.150 -3.308 1.00 0.00 C ATOM 0 H TRP A 48 -2.253 -12.197 -3.098 1.00 0.00 H new ATOM 0 HA TRP A 48 0.424 -11.557 -4.133 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.617 -10.688 -5.278 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.091 -9.874 -3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.606 -9.699 -6.568 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.663 -7.338 -6.583 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.659 -7.839 -2.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.518 -5.020 -4.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.148 -5.531 -1.688 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.417 -4.140 -2.983 1.00 0.00 H new ATOM 706 N ILE A 49 1.233 -10.022 -2.302 1.00 0.00 N ATOM 707 CA ILE A 49 1.810 -9.382 -1.126 1.00 0.00 C ATOM 708 C ILE A 49 2.526 -8.088 -1.500 1.00 0.00 C ATOM 709 O ILE A 49 3.385 -8.074 -2.382 1.00 0.00 O ATOM 710 CB ILE A 49 2.803 -10.315 -0.407 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.130 -11.647 -0.069 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.336 -9.650 0.853 1.00 0.00 C ATOM 713 CD1 ILE A 49 3.068 -12.655 0.558 1.00 0.00 C ATOM 0 H ILE A 49 1.819 -9.979 -3.136 1.00 0.00 H new ATOM 0 HA ILE A 49 0.983 -9.156 -0.452 1.00 0.00 H new ATOM 0 HB ILE A 49 3.643 -10.512 -1.073 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.299 -11.463 0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.707 -12.073 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.036 -10.321 1.350 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.847 -8.724 0.588 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.507 -9.427 1.525 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.524 -13.575 0.771 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.886 -12.868 -0.130 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.471 -12.249 1.486 1.00 0.00 H new ATOM 725 N CYS A 50 2.168 -7.003 -0.823 1.00 0.00 N ATOM 726 CA CYS A 50 2.776 -5.703 -1.082 1.00 0.00 C ATOM 727 C CYS A 50 4.298 -5.791 -1.013 1.00 0.00 C ATOM 728 O CYS A 50 4.865 -6.648 -0.335 1.00 0.00 O ATOM 729 CB CYS A 50 2.268 -4.669 -0.076 1.00 0.00 C ATOM 730 SG CYS A 50 2.931 -4.881 1.608 1.00 0.00 S ATOM 0 H CYS A 50 1.459 -6.998 -0.090 1.00 0.00 H new ATOM 0 HA CYS A 50 2.493 -5.391 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.526 -3.672 -0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.180 -4.721 -0.036 1.00 0.00 H new ATOM 0 HG CYS A 50 1.977 -4.713 2.474 1.00 0.00 H new ATOM 735 N PRO A 51 4.976 -4.884 -1.731 1.00 0.00 N ATOM 736 CA PRO A 51 6.441 -4.838 -1.768 1.00 0.00 C ATOM 737 C PRO A 51 7.039 -4.380 -0.442 1.00 0.00 C ATOM 738 O PRO A 51 8.248 -4.476 -0.230 1.00 0.00 O ATOM 739 CB PRO A 51 6.736 -3.817 -2.869 1.00 0.00 C ATOM 740 CG PRO A 51 5.528 -2.946 -2.912 1.00 0.00 C ATOM 741 CD PRO A 51 4.365 -3.834 -2.563 1.00 0.00 C ATOM 0 HA PRO A 51 6.876 -5.820 -1.952 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.633 -3.240 -2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.905 -4.307 -3.828 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.616 -2.122 -2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.400 -2.505 -3.901 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.592 -3.290 -2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.895 -4.250 -3.454 1.00 0.00 H new ATOM 749 N ARG A 52 6.186 -3.883 0.447 1.00 0.00 N ATOM 750 CA ARG A 52 6.631 -3.409 1.752 1.00 0.00 C ATOM 751 C ARG A 52 6.842 -4.577 2.711 1.00 0.00 C ATOM 752 O ARG A 52 7.613 -4.479 3.666 1.00 0.00 O ATOM 753 CB ARG A 52 5.612 -2.431 2.339 1.00 0.00 C ATOM 754 CG ARG A 52 6.131 -1.007 2.455 1.00 0.00 C ATOM 755 CD ARG A 52 6.951 -0.815 3.721 1.00 0.00 C ATOM 756 NE ARG A 52 6.496 0.333 4.499 1.00 0.00 N ATOM 757 CZ ARG A 52 6.678 1.595 4.124 1.00 0.00 C ATOM 758 NH1 ARG A 52 7.302 1.868 2.986 1.00 0.00 N ATOM 759 NH2 ARG A 52 6.234 2.586 4.886 1.00 0.00 N ATOM 0 H ARG A 52 5.182 -3.798 0.287 1.00 0.00 H new ATOM 0 HA ARG A 52 7.582 -2.894 1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.718 -2.433 1.715 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.312 -2.781 3.327 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.742 -0.769 1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.292 -0.311 2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.889 -1.715 4.333 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.000 -0.681 3.457 1.00 0.00 H new ATOM 0 HE ARG A 52 6.012 0.157 5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.643 1.109 2.397 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.441 2.837 2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.752 2.380 5.761 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.374 3.554 4.597 1.00 0.00 H new ATOM 773 N CYS A 53 6.152 -5.682 2.450 1.00 0.00 N ATOM 774 CA CYS A 53 6.261 -6.869 3.289 1.00 0.00 C ATOM 775 C CYS A 53 7.448 -7.729 2.863 1.00 0.00 C ATOM 776 O CYS A 53 8.301 -8.075 3.680 1.00 0.00 O ATOM 777 CB CYS A 53 4.972 -7.690 3.220 1.00 0.00 C ATOM 778 SG CYS A 53 3.660 -7.109 4.343 1.00 0.00 S ATOM 0 H CYS A 53 5.511 -5.780 1.663 1.00 0.00 H new ATOM 0 HA CYS A 53 6.421 -6.543 4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.595 -7.670 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.203 -8.729 3.455 1.00 0.00 H new ATOM 0 HG CYS A 53 2.988 -6.156 3.769 1.00 0.00 H new ATOM 783 N GLN A 54 7.494 -8.068 1.579 1.00 0.00 N ATOM 784 CA GLN A 54 8.576 -8.888 1.045 1.00 0.00 C ATOM 785 C GLN A 54 9.935 -8.303 1.414 1.00 0.00 C ATOM 786 O GLN A 54 10.913 -9.034 1.574 1.00 0.00 O ATOM 787 CB GLN A 54 8.453 -9.003 -0.476 1.00 0.00 C ATOM 788 CG GLN A 54 7.264 -9.835 -0.929 1.00 0.00 C ATOM 789 CD GLN A 54 7.653 -11.249 -1.312 1.00 0.00 C ATOM 790 OE1 GLN A 54 8.377 -11.926 -0.581 1.00 0.00 O ATOM 791 NE2 GLN A 54 7.173 -11.705 -2.463 1.00 0.00 N ATOM 0 H GLN A 54 6.796 -7.788 0.890 1.00 0.00 H new ATOM 0 HA GLN A 54 8.497 -9.882 1.486 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.370 -8.003 -0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.367 -9.444 -0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.524 -9.870 -0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.789 -9.349 -1.782 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.576 -11.110 -3.038 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.401 -12.650 -2.772 1.00 0.00 H new