USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 326 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 31 GLN : amide:sc= -1.93 K(o=-7.8,f=-4.4) USER MOD Set 1.2: A 35 HIS : no HD1:sc= -5.92! C(o=-7.8!,f=-4.4!) USER MOD Single : A 8 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-0.46) USER MOD Single : A 9 LYS NZ :NH3+ 155:sc= -0.0173 (180deg=-0.617) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0059) USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= -1.7! (180deg=-1.97!) USER MOD Single : A 17 GLN : amide:sc= -0.155 X(o=-0.16,f=-0.16) USER MOD Single : A 19 CYS SG : rot 75:sc= -5.52! USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.611) USER MOD Single : A 38 GLN : amide:sc= -4.27! K(o=-4.3!,f=-0.73) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.202 -3.115 -4.701 1.00 0.00 N ATOM 98 CA LEU A 7 2.965 -3.154 -3.262 1.00 0.00 C ATOM 99 C LEU A 7 3.341 -4.515 -2.684 1.00 0.00 C ATOM 100 O LEU A 7 4.054 -4.601 -1.684 1.00 0.00 O ATOM 101 CB LEU A 7 1.498 -2.845 -2.958 1.00 0.00 C ATOM 102 CG LEU A 7 1.047 -1.408 -3.218 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.469 -1.333 -3.315 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.559 -0.481 -2.125 1.00 0.00 C ATOM 0 HA LEU A 7 3.594 -2.396 -2.795 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.876 -3.513 -3.553 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.307 -3.081 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 7 1.468 -1.083 -4.169 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.771 -0.302 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.813 -1.965 -4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.911 -1.678 -2.380 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.228 0.538 -2.327 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.168 -0.805 -1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.648 -0.511 -2.103 1.00 0.00 H new ATOM 116 N HIS A 8 2.858 -5.576 -3.322 1.00 0.00 N ATOM 117 CA HIS A 8 3.145 -6.934 -2.873 1.00 0.00 C ATOM 118 C HIS A 8 4.631 -7.103 -2.571 1.00 0.00 C ATOM 119 O HIS A 8 5.006 -7.643 -1.530 1.00 0.00 O ATOM 120 CB HIS A 8 2.709 -7.947 -3.932 1.00 0.00 C ATOM 121 CG HIS A 8 3.032 -7.525 -5.332 1.00 0.00 C ATOM 122 ND1 HIS A 8 2.113 -6.928 -6.169 1.00 0.00 N ATOM 123 CD2 HIS A 8 4.181 -7.616 -6.042 1.00 0.00 C ATOM 124 CE1 HIS A 8 2.682 -6.671 -7.333 1.00 0.00 C ATOM 125 NE2 HIS A 8 3.938 -7.079 -7.282 1.00 0.00 N ATOM 0 H HIS A 8 2.266 -5.522 -4.151 1.00 0.00 H new ATOM 0 HA HIS A 8 2.583 -7.114 -1.957 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.191 -8.903 -3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.634 -8.108 -3.848 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.115 -8.034 -5.697 1.00 0.00 H new ATOM 0 HE1 HIS A 8 2.202 -6.207 -8.182 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.616 -7.007 -8.040 1.00 0.00 H new ATOM 133 N LYS A 9 5.473 -6.639 -3.488 1.00 0.00 N ATOM 134 CA LYS A 9 6.918 -6.738 -3.321 1.00 0.00 C ATOM 135 C LYS A 9 7.336 -6.292 -1.923 1.00 0.00 C ATOM 136 O LYS A 9 8.164 -6.936 -1.277 1.00 0.00 O ATOM 137 CB LYS A 9 7.633 -5.888 -4.373 1.00 0.00 C ATOM 138 CG LYS A 9 7.638 -6.511 -5.758 1.00 0.00 C ATOM 139 CD LYS A 9 8.864 -6.095 -6.553 1.00 0.00 C ATOM 140 CE LYS A 9 8.661 -4.745 -7.225 1.00 0.00 C ATOM 141 NZ LYS A 9 8.872 -3.616 -6.277 1.00 0.00 N ATOM 0 H LYS A 9 5.179 -6.190 -4.355 1.00 0.00 H new ATOM 0 HA LYS A 9 7.203 -7.782 -3.451 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.153 -4.911 -4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.662 -5.721 -4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.612 -7.597 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.737 -6.214 -6.295 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.729 -6.047 -5.891 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.082 -6.850 -7.309 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.351 -4.649 -8.063 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.652 -4.691 -7.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.145 -2.764 -6.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.992 -3.432 -5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.627 -3.863 -5.606 1.00 0.00 H new ATOM 155 N LEU A 10 6.757 -5.189 -1.461 1.00 0.00 N ATOM 156 CA LEU A 10 7.069 -4.659 -0.138 1.00 0.00 C ATOM 157 C LEU A 10 6.706 -5.664 0.951 1.00 0.00 C ATOM 158 O LEU A 10 5.545 -6.048 1.095 1.00 0.00 O ATOM 159 CB LEU A 10 6.321 -3.345 0.095 1.00 0.00 C ATOM 160 CG LEU A 10 6.597 -2.228 -0.912 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.686 -1.038 -0.652 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.058 -1.806 -0.853 1.00 0.00 C ATOM 0 H LEU A 10 6.070 -4.645 -1.982 1.00 0.00 H new ATOM 0 HA LEU A 10 8.142 -4.473 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.251 -3.554 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.571 -2.979 1.091 1.00 0.00 H new ATOM 0 HG LEU A 10 6.389 -2.607 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.897 -0.253 -1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.646 -1.349 -0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.862 -0.658 0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.236 -1.010 -1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.292 -1.445 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.693 -2.660 -1.089 1.00 0.00 H new ATOM 174 N LYS A 11 7.706 -6.085 1.717 1.00 0.00 N ATOM 175 CA LYS A 11 7.494 -7.042 2.796 1.00 0.00 C ATOM 176 C LYS A 11 6.493 -6.503 3.813 1.00 0.00 C ATOM 177 O LYS A 11 6.032 -5.366 3.702 1.00 0.00 O ATOM 178 CB LYS A 11 8.820 -7.362 3.490 1.00 0.00 C ATOM 179 CG LYS A 11 9.791 -8.138 2.618 1.00 0.00 C ATOM 180 CD LYS A 11 11.185 -8.164 3.222 1.00 0.00 C ATOM 181 CE LYS A 11 12.094 -9.135 2.484 1.00 0.00 C ATOM 182 NZ LYS A 11 11.811 -10.550 2.852 1.00 0.00 N ATOM 0 H LYS A 11 8.673 -5.778 1.610 1.00 0.00 H new ATOM 0 HA LYS A 11 7.088 -7.956 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.291 -6.430 3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.618 -7.936 4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.430 -9.158 2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.831 -7.687 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.616 -7.163 3.188 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.122 -8.449 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.966 -9.007 1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.134 -8.902 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.495 -11.175 2.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.892 -10.664 3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.848 -10.801 2.551 1.00 0.00 H new ATOM 196 N LEU A 12 6.162 -7.324 4.803 1.00 0.00 N ATOM 197 CA LEU A 12 5.216 -6.928 5.841 1.00 0.00 C ATOM 198 C LEU A 12 5.690 -5.668 6.558 1.00 0.00 C ATOM 199 O LEU A 12 4.910 -4.746 6.795 1.00 0.00 O ATOM 200 CB LEU A 12 5.032 -8.063 6.850 1.00 0.00 C ATOM 201 CG LEU A 12 3.932 -9.076 6.527 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.609 -8.367 6.284 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.320 -9.916 5.319 1.00 0.00 C ATOM 0 H LEU A 12 6.534 -8.268 4.909 1.00 0.00 H new ATOM 0 HA LEU A 12 4.259 -6.714 5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.977 -8.599 6.940 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.820 -7.625 7.825 1.00 0.00 H new ATOM 0 HG LEU A 12 3.812 -9.740 7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.838 -9.103 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.325 -7.810 7.177 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.714 -7.679 5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.526 -10.631 5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.467 -9.266 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.245 -10.453 5.531 1.00 0.00 H new ATOM 215 N ALA A 13 6.974 -5.635 6.899 1.00 0.00 N ATOM 216 CA ALA A 13 7.553 -4.486 7.585 1.00 0.00 C ATOM 217 C ALA A 13 7.397 -3.216 6.756 1.00 0.00 C ATOM 218 O ALA A 13 7.068 -2.155 7.286 1.00 0.00 O ATOM 219 CB ALA A 13 9.021 -4.740 7.893 1.00 0.00 C ATOM 0 H ALA A 13 7.633 -6.391 6.712 1.00 0.00 H new ATOM 0 HA ALA A 13 7.015 -4.345 8.523 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.440 -3.874 8.405 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.112 -5.619 8.532 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.564 -4.910 6.963 1.00 0.00 H new ATOM 225 N GLU A 14 7.636 -3.332 5.453 1.00 0.00 N ATOM 226 CA GLU A 14 7.523 -2.191 4.552 1.00 0.00 C ATOM 227 C GLU A 14 6.080 -1.700 4.475 1.00 0.00 C ATOM 228 O GLU A 14 5.819 -0.497 4.511 1.00 0.00 O ATOM 229 CB GLU A 14 8.021 -2.565 3.155 1.00 0.00 C ATOM 230 CG GLU A 14 9.516 -2.829 3.092 1.00 0.00 C ATOM 231 CD GLU A 14 10.329 -1.555 2.963 1.00 0.00 C ATOM 232 OE1 GLU A 14 10.389 -1.001 1.845 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.904 -1.112 3.979 1.00 0.00 O ATOM 0 H GLU A 14 7.909 -4.203 4.999 1.00 0.00 H new ATOM 0 HA GLU A 14 8.142 -1.386 4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.489 -3.453 2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.773 -1.760 2.463 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.825 -3.363 3.991 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.731 -3.480 2.244 1.00 0.00 H new ATOM 240 N LEU A 15 5.147 -2.639 4.367 1.00 0.00 N ATOM 241 CA LEU A 15 3.729 -2.304 4.284 1.00 0.00 C ATOM 242 C LEU A 15 3.262 -1.596 5.551 1.00 0.00 C ATOM 243 O LEU A 15 2.586 -0.569 5.489 1.00 0.00 O ATOM 244 CB LEU A 15 2.898 -3.567 4.055 1.00 0.00 C ATOM 245 CG LEU A 15 3.170 -4.323 2.754 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.411 -5.641 2.734 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.794 -3.470 1.552 1.00 0.00 C ATOM 0 H LEU A 15 5.346 -3.639 4.335 1.00 0.00 H new ATOM 0 HA LEU A 15 3.590 -1.628 3.440 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.070 -4.247 4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.843 -3.293 4.079 1.00 0.00 H new ATOM 0 HG LEU A 15 4.237 -4.541 2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.617 -6.165 1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.730 -6.257 3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.341 -5.446 2.813 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.995 -4.025 0.635 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.734 -3.220 1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.384 -2.553 1.558 1.00 0.00 H new ATOM 259 N LYS A 16 3.628 -2.151 6.702 1.00 0.00 N ATOM 260 CA LYS A 16 3.250 -1.573 7.986 1.00 0.00 C ATOM 261 C LYS A 16 3.793 -0.154 8.124 1.00 0.00 C ATOM 262 O LYS A 16 3.112 0.732 8.639 1.00 0.00 O ATOM 263 CB LYS A 16 3.768 -2.443 9.133 1.00 0.00 C ATOM 264 CG LYS A 16 3.068 -3.787 9.241 1.00 0.00 C ATOM 265 CD LYS A 16 3.519 -4.552 10.474 1.00 0.00 C ATOM 266 CE LYS A 16 2.912 -5.946 10.517 1.00 0.00 C ATOM 267 NZ LYS A 16 3.703 -6.920 9.714 1.00 0.00 N ATOM 0 H LYS A 16 4.187 -3.002 6.771 1.00 0.00 H new ATOM 0 HA LYS A 16 2.162 -1.533 8.032 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.837 -2.609 8.998 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.646 -1.903 10.072 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.989 -3.635 9.280 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.274 -4.378 8.349 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.606 -4.627 10.480 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.233 -4.001 11.370 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.858 -6.287 11.551 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.890 -5.909 10.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.062 -7.477 9.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.380 -6.407 9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.221 -7.557 10.353 1.00 0.00 H new ATOM 281 N GLN A 17 5.021 0.053 7.660 1.00 0.00 N ATOM 282 CA GLN A 17 5.653 1.364 7.732 1.00 0.00 C ATOM 283 C GLN A 17 4.862 2.395 6.934 1.00 0.00 C ATOM 284 O GLN A 17 4.623 3.507 7.404 1.00 0.00 O ATOM 285 CB GLN A 17 7.089 1.291 7.210 1.00 0.00 C ATOM 286 CG GLN A 17 7.894 2.555 7.463 1.00 0.00 C ATOM 287 CD GLN A 17 8.073 2.848 8.939 1.00 0.00 C ATOM 288 OE1 GLN A 17 8.925 2.257 9.603 1.00 0.00 O ATOM 289 NE2 GLN A 17 7.268 3.765 9.463 1.00 0.00 N ATOM 0 H GLN A 17 5.598 -0.670 7.230 1.00 0.00 H new ATOM 0 HA GLN A 17 5.669 1.674 8.777 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.595 0.448 7.680 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.067 1.093 6.138 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.873 2.457 6.995 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.396 3.400 6.987 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.576 4.231 8.877 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.342 4.004 10.452 1.00 0.00 H new ATOM 298 N GLU A 18 4.459 2.017 5.725 1.00 0.00 N ATOM 299 CA GLU A 18 3.695 2.911 4.861 1.00 0.00 C ATOM 300 C GLU A 18 2.355 3.267 5.497 1.00 0.00 C ATOM 301 O GLU A 18 1.935 4.425 5.477 1.00 0.00 O ATOM 302 CB GLU A 18 3.467 2.263 3.494 1.00 0.00 C ATOM 303 CG GLU A 18 4.752 1.977 2.734 1.00 0.00 C ATOM 304 CD GLU A 18 5.265 3.188 1.979 1.00 0.00 C ATOM 305 OE1 GLU A 18 4.739 3.468 0.881 1.00 0.00 O ATOM 306 OE2 GLU A 18 6.191 3.855 2.485 1.00 0.00 O ATOM 0 H GLU A 18 4.648 1.099 5.322 1.00 0.00 H new ATOM 0 HA GLU A 18 4.270 3.827 4.729 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.920 1.330 3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.837 2.917 2.892 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.516 1.639 3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.580 1.161 2.032 1.00 0.00 H new ATOM 313 N CYS A 19 1.688 2.265 6.059 1.00 0.00 N ATOM 314 CA CYS A 19 0.394 2.472 6.700 1.00 0.00 C ATOM 315 C CYS A 19 0.533 3.362 7.931 1.00 0.00 C ATOM 316 O CYS A 19 -0.332 4.194 8.209 1.00 0.00 O ATOM 317 CB CYS A 19 -0.224 1.129 7.093 1.00 0.00 C ATOM 318 SG CYS A 19 -0.522 0.017 5.699 1.00 0.00 S ATOM 0 H CYS A 19 2.022 1.301 6.084 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.262 2.971 5.986 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.435 0.633 7.805 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.168 1.312 7.606 1.00 0.00 H new ATOM 0 HG CYS A 19 0.607 -0.489 5.298 1.00 0.00 H new ATOM 324 N LEU A 20 1.624 3.180 8.666 1.00 0.00 N ATOM 325 CA LEU A 20 1.876 3.965 9.869 1.00 0.00 C ATOM 326 C LEU A 20 2.008 5.447 9.534 1.00 0.00 C ATOM 327 O LEU A 20 1.419 6.299 10.199 1.00 0.00 O ATOM 328 CB LEU A 20 3.145 3.473 10.567 1.00 0.00 C ATOM 329 CG LEU A 20 3.184 3.641 12.086 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.429 2.986 12.664 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.131 5.115 12.461 1.00 0.00 C ATOM 0 H LEU A 20 2.349 2.495 8.450 1.00 0.00 H new ATOM 0 HA LEU A 20 1.027 3.837 10.541 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.277 2.416 10.335 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.998 4.001 10.141 1.00 0.00 H new ATOM 0 HG LEU A 20 2.309 3.147 12.510 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.439 3.116 13.746 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.424 1.922 12.426 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.317 3.450 12.234 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.160 5.216 13.546 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.986 5.632 12.026 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.209 5.554 12.080 1.00 0.00 H new ATOM 343 N ALA A 21 2.784 5.747 8.498 1.00 0.00 N ATOM 344 CA ALA A 21 2.990 7.126 8.072 1.00 0.00 C ATOM 345 C ALA A 21 1.691 7.745 7.568 1.00 0.00 C ATOM 346 O ALA A 21 1.403 8.911 7.836 1.00 0.00 O ATOM 347 CB ALA A 21 4.061 7.190 6.993 1.00 0.00 C ATOM 0 H ALA A 21 3.280 5.054 7.938 1.00 0.00 H new ATOM 0 HA ALA A 21 3.324 7.701 8.935 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.205 8.225 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.998 6.795 7.386 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.749 6.595 6.135 1.00 0.00 H new ATOM 353 N ARG A 22 0.910 6.957 6.836 1.00 0.00 N ATOM 354 CA ARG A 22 -0.358 7.429 6.293 1.00 0.00 C ATOM 355 C ARG A 22 -1.403 7.569 7.395 1.00 0.00 C ATOM 356 O ARG A 22 -2.295 8.412 7.316 1.00 0.00 O ATOM 357 CB ARG A 22 -0.864 6.469 5.214 1.00 0.00 C ATOM 358 CG ARG A 22 -0.043 6.502 3.935 1.00 0.00 C ATOM 359 CD ARG A 22 -0.730 5.743 2.812 1.00 0.00 C ATOM 360 NE ARG A 22 0.182 5.452 1.709 1.00 0.00 N ATOM 361 CZ ARG A 22 0.610 6.368 0.848 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.211 7.627 0.962 1.00 0.00 N ATOM 363 NH2 ARG A 22 1.440 6.026 -0.129 1.00 0.00 N ATOM 0 H ARG A 22 1.133 5.989 6.605 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.191 8.410 5.848 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.860 5.454 5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.899 6.715 4.978 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.118 7.536 3.631 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.939 6.068 4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.137 4.810 3.201 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.572 6.328 2.441 1.00 0.00 H new ATOM 0 HE ARG A 22 0.508 4.492 1.594 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.426 7.894 1.712 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.541 8.329 0.299 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.750 5.059 -0.219 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.768 6.731 -0.790 1.00 0.00 H new ATOM 377 N GLY A 23 -1.286 6.735 8.424 1.00 0.00 N ATOM 378 CA GLY A 23 -2.227 6.781 9.528 1.00 0.00 C ATOM 379 C GLY A 23 -3.346 5.770 9.378 1.00 0.00 C ATOM 380 O GLY A 23 -4.500 6.058 9.699 1.00 0.00 O ATOM 0 H GLY A 23 -0.556 6.028 8.513 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.696 6.595 10.462 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.653 7.782 9.597 1.00 0.00 H new ATOM 384 N LEU A 24 -3.007 4.583 8.888 1.00 0.00 N ATOM 385 CA LEU A 24 -3.993 3.525 8.694 1.00 0.00 C ATOM 386 C LEU A 24 -3.800 2.408 9.714 1.00 0.00 C ATOM 387 O LEU A 24 -2.867 2.441 10.516 1.00 0.00 O ATOM 388 CB LEU A 24 -3.891 2.959 7.276 1.00 0.00 C ATOM 389 CG LEU A 24 -4.056 3.967 6.138 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.495 3.404 4.841 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.520 4.346 5.969 1.00 0.00 C ATOM 0 H LEU A 24 -2.057 4.329 8.618 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.984 3.955 8.836 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.920 2.475 7.168 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.648 2.183 7.160 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.496 4.867 6.391 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.621 4.135 4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.435 3.185 4.968 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.026 2.488 4.582 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.618 5.064 5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.102 3.454 5.738 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.889 4.792 6.893 1.00 0.00 H new ATOM 403 N GLU A 25 -4.689 1.419 9.677 1.00 0.00 N ATOM 404 CA GLU A 25 -4.615 0.291 10.598 1.00 0.00 C ATOM 405 C GLU A 25 -3.622 -0.755 10.099 1.00 0.00 C ATOM 406 O GLU A 25 -3.780 -1.308 9.010 1.00 0.00 O ATOM 407 CB GLU A 25 -5.996 -0.343 10.774 1.00 0.00 C ATOM 408 CG GLU A 25 -6.202 -0.983 12.137 1.00 0.00 C ATOM 409 CD GLU A 25 -6.454 0.038 13.229 1.00 0.00 C ATOM 410 OE1 GLU A 25 -7.085 1.075 12.936 1.00 0.00 O ATOM 411 OE2 GLU A 25 -6.021 -0.200 14.376 1.00 0.00 O ATOM 0 H GLU A 25 -5.468 1.377 9.020 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.269 0.664 11.562 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.759 0.420 10.621 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.141 -1.098 10.002 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.045 -1.672 12.087 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.323 -1.574 12.393 1.00 0.00 H new ATOM 418 N THR A 26 -2.597 -1.021 10.902 1.00 0.00 N ATOM 419 CA THR A 26 -1.578 -1.998 10.543 1.00 0.00 C ATOM 420 C THR A 26 -1.973 -3.398 10.999 1.00 0.00 C ATOM 421 O THR A 26 -1.136 -4.170 11.468 1.00 0.00 O ATOM 422 CB THR A 26 -0.212 -1.638 11.157 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.300 -1.645 12.586 1.00 0.00 O ATOM 424 CG2 THR A 26 0.252 -0.270 10.679 1.00 0.00 C ATOM 0 H THR A 26 -2.451 -0.573 11.806 1.00 0.00 H new ATOM 0 HA THR A 26 -1.495 -1.982 9.456 1.00 0.00 H new ATOM 0 HB THR A 26 0.515 -2.384 10.835 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.573 -1.417 12.969 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.219 -0.037 11.126 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.346 -0.277 9.593 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.476 0.485 10.975 1.00 0.00 H new ATOM 432 N LYS A 27 -3.254 -3.722 10.857 1.00 0.00 N ATOM 433 CA LYS A 27 -3.761 -5.030 11.253 1.00 0.00 C ATOM 434 C LYS A 27 -4.165 -5.849 10.031 1.00 0.00 C ATOM 435 O LYS A 27 -4.839 -5.349 9.131 1.00 0.00 O ATOM 436 CB LYS A 27 -4.959 -4.873 12.193 1.00 0.00 C ATOM 437 CG LYS A 27 -4.594 -4.302 13.552 1.00 0.00 C ATOM 438 CD LYS A 27 -5.831 -3.948 14.359 1.00 0.00 C ATOM 439 CE LYS A 27 -5.472 -3.523 15.775 1.00 0.00 C ATOM 440 NZ LYS A 27 -6.681 -3.346 16.625 1.00 0.00 N ATOM 0 H LYS A 27 -3.960 -3.096 10.470 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.963 -5.558 11.776 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.697 -4.224 11.722 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.431 -5.845 12.332 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.994 -5.027 14.103 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.978 -3.413 13.420 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.372 -3.142 13.863 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.501 -4.807 14.395 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.819 -4.271 16.224 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.911 -2.589 15.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.393 -3.056 17.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.292 -2.614 16.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.203 -4.244 16.677 1.00 0.00 H new ATOM 454 N GLY A 28 -3.750 -7.112 10.006 1.00 0.00 N ATOM 455 CA GLY A 28 -4.079 -7.979 8.891 1.00 0.00 C ATOM 456 C GLY A 28 -2.847 -8.488 8.168 1.00 0.00 C ATOM 457 O GLY A 28 -1.750 -7.962 8.354 1.00 0.00 O ATOM 0 H GLY A 28 -3.192 -7.550 10.739 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.660 -8.827 9.253 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.711 -7.437 8.188 1.00 0.00 H new ATOM 461 N ILE A 29 -3.029 -9.514 7.344 1.00 0.00 N ATOM 462 CA ILE A 29 -1.923 -10.094 6.592 1.00 0.00 C ATOM 463 C ILE A 29 -1.471 -9.162 5.472 1.00 0.00 C ATOM 464 O ILE A 29 -2.065 -8.107 5.249 1.00 0.00 O ATOM 465 CB ILE A 29 -2.307 -11.457 5.986 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.464 -11.293 4.999 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.677 -12.440 7.087 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.726 -12.528 4.165 1.00 0.00 C ATOM 0 H ILE A 29 -3.931 -9.961 7.180 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.104 -10.237 7.296 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.447 -11.854 5.446 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.369 -11.039 5.551 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.249 -10.455 4.336 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.946 -13.399 6.644 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.826 -12.575 7.755 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.524 -12.051 7.652 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.559 -12.340 3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.835 -12.771 3.586 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.972 -13.364 4.820 1.00 0.00 H new ATOM 480 N LYS A 30 -0.416 -9.559 4.769 1.00 0.00 N ATOM 481 CA LYS A 30 0.115 -8.763 3.669 1.00 0.00 C ATOM 482 C LYS A 30 -1.012 -8.213 2.801 1.00 0.00 C ATOM 483 O LYS A 30 -1.058 -7.018 2.511 1.00 0.00 O ATOM 484 CB LYS A 30 1.067 -9.604 2.816 1.00 0.00 C ATOM 485 CG LYS A 30 1.516 -8.910 1.542 1.00 0.00 C ATOM 486 CD LYS A 30 2.753 -9.568 0.955 1.00 0.00 C ATOM 487 CE LYS A 30 4.028 -8.983 1.543 1.00 0.00 C ATOM 488 NZ LYS A 30 5.227 -9.787 1.180 1.00 0.00 N ATOM 0 H LYS A 30 0.089 -10.428 4.942 1.00 0.00 H new ATOM 0 HA LYS A 30 0.665 -7.923 4.094 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.945 -9.858 3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.576 -10.541 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.709 -8.933 0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.726 -7.861 1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.721 -10.641 1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.757 -9.438 -0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.156 -7.960 1.188 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.938 -8.935 2.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.924 -9.738 1.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.948 -10.777 1.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.648 -9.408 0.308 1.00 0.00 H new ATOM 502 N GLN A 31 -1.920 -9.094 2.391 1.00 0.00 N ATOM 503 CA GLN A 31 -3.047 -8.695 1.556 1.00 0.00 C ATOM 504 C GLN A 31 -3.902 -7.647 2.261 1.00 0.00 C ATOM 505 O GLN A 31 -4.416 -6.724 1.629 1.00 0.00 O ATOM 506 CB GLN A 31 -3.902 -9.913 1.202 1.00 0.00 C ATOM 507 CG GLN A 31 -3.340 -10.737 0.054 1.00 0.00 C ATOM 508 CD GLN A 31 -3.688 -10.161 -1.304 1.00 0.00 C ATOM 509 OE1 GLN A 31 -2.928 -9.377 -1.872 1.00 0.00 O ATOM 510 NE2 GLN A 31 -4.843 -10.548 -1.832 1.00 0.00 N ATOM 0 H GLN A 31 -1.897 -10.087 2.623 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.651 -8.258 0.639 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.997 -10.549 2.082 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.906 -9.578 0.941 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.256 -10.797 0.152 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.723 -11.755 0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.442 -11.200 -1.326 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.131 -10.193 -2.744 1.00 0.00 H new ATOM 519 N ASP A 32 -4.051 -7.797 3.573 1.00 0.00 N ATOM 520 CA ASP A 32 -4.843 -6.862 4.364 1.00 0.00 C ATOM 521 C ASP A 32 -4.192 -5.483 4.390 1.00 0.00 C ATOM 522 O ASP A 32 -4.866 -4.463 4.241 1.00 0.00 O ATOM 523 CB ASP A 32 -5.014 -7.386 5.791 1.00 0.00 C ATOM 524 CG ASP A 32 -6.055 -8.485 5.883 1.00 0.00 C ATOM 525 OD1 ASP A 32 -6.111 -9.328 4.964 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.812 -8.502 6.875 1.00 0.00 O ATOM 0 H ASP A 32 -3.634 -8.557 4.111 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.824 -6.771 3.898 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.058 -7.764 6.153 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.300 -6.563 6.446 1.00 0.00 H new ATOM 531 N LEU A 33 -2.877 -5.459 4.580 1.00 0.00 N ATOM 532 CA LEU A 33 -2.134 -4.205 4.627 1.00 0.00 C ATOM 533 C LEU A 33 -2.159 -3.506 3.272 1.00 0.00 C ATOM 534 O LEU A 33 -2.403 -2.302 3.188 1.00 0.00 O ATOM 535 CB LEU A 33 -0.687 -4.462 5.054 1.00 0.00 C ATOM 536 CG LEU A 33 -0.460 -4.698 6.547 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.866 -5.405 6.780 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.505 -3.381 7.308 1.00 0.00 C ATOM 0 H LEU A 33 -2.304 -6.294 4.704 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.613 -3.555 5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.317 -5.330 4.509 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.081 -3.610 4.745 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.260 -5.338 6.920 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.010 -5.565 7.849 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.861 -6.367 6.267 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.679 -4.791 6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.341 -3.568 8.369 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.274 -2.717 6.932 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.479 -2.913 7.168 1.00 0.00 H new ATOM 550 N ILE A 34 -1.909 -4.269 2.213 1.00 0.00 N ATOM 551 CA ILE A 34 -1.906 -3.724 0.862 1.00 0.00 C ATOM 552 C ILE A 34 -3.306 -3.284 0.444 1.00 0.00 C ATOM 553 O ILE A 34 -3.498 -2.172 -0.049 1.00 0.00 O ATOM 554 CB ILE A 34 -1.376 -4.748 -0.158 1.00 0.00 C ATOM 555 CG1 ILE A 34 0.095 -5.064 0.120 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.552 -4.225 -1.576 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.571 -6.346 -0.525 1.00 0.00 C ATOM 0 H ILE A 34 -1.706 -5.267 2.265 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.243 -2.859 0.873 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.951 -5.668 -0.057 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.709 -4.237 -0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.246 -5.131 1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.172 -4.961 -2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.610 -4.047 -1.769 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.000 -3.292 -1.691 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.622 -6.506 -0.285 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.018 -7.183 -0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.452 -6.275 -1.606 1.00 0.00 H new ATOM 569 N HIS A 35 -4.281 -4.164 0.646 1.00 0.00 N ATOM 570 CA HIS A 35 -5.665 -3.867 0.293 1.00 0.00 C ATOM 571 C HIS A 35 -6.126 -2.570 0.950 1.00 0.00 C ATOM 572 O HIS A 35 -6.817 -1.761 0.331 1.00 0.00 O ATOM 573 CB HIS A 35 -6.579 -5.018 0.711 1.00 0.00 C ATOM 574 CG HIS A 35 -6.441 -6.236 -0.150 1.00 0.00 C ATOM 575 ND1 HIS A 35 -6.492 -7.520 0.349 1.00 0.00 N ATOM 576 CD2 HIS A 35 -6.256 -6.360 -1.485 1.00 0.00 C ATOM 577 CE1 HIS A 35 -6.341 -8.381 -0.641 1.00 0.00 C ATOM 578 NE2 HIS A 35 -6.197 -7.703 -1.765 1.00 0.00 N ATOM 0 H HIS A 35 -4.139 -5.089 1.052 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.720 -3.745 -0.789 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.361 -5.287 1.744 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.614 -4.678 0.682 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.171 -5.553 -2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.336 -9.457 -0.547 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.064 -8.111 -2.690 1.00 0.00 H new ATOM 586 N ARG A 36 -5.741 -2.380 2.208 1.00 0.00 N ATOM 587 CA ARG A 36 -6.117 -1.182 2.950 1.00 0.00 C ATOM 588 C ARG A 36 -5.389 0.044 2.408 1.00 0.00 C ATOM 589 O ARG A 36 -5.951 1.139 2.352 1.00 0.00 O ATOM 590 CB ARG A 36 -5.804 -1.359 4.437 1.00 0.00 C ATOM 591 CG ARG A 36 -6.315 -0.221 5.306 1.00 0.00 C ATOM 592 CD ARG A 36 -5.898 -0.398 6.757 1.00 0.00 C ATOM 593 NE ARG A 36 -6.862 -1.197 7.510 1.00 0.00 N ATOM 594 CZ ARG A 36 -6.852 -2.525 7.540 1.00 0.00 C ATOM 595 NH1 ARG A 36 -5.932 -3.199 6.863 1.00 0.00 N ATOM 596 NH2 ARG A 36 -7.762 -3.181 8.248 1.00 0.00 N ATOM 0 H ARG A 36 -5.169 -3.040 2.735 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.189 -1.030 2.827 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.243 -2.295 4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.725 -1.446 4.565 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.931 0.727 4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.402 -0.173 5.242 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.920 -0.877 6.797 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.793 0.580 7.226 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.582 -0.708 8.042 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.230 -2.698 6.318 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.926 -4.219 6.887 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.471 -2.666 8.770 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.753 -4.201 8.270 1.00 0.00 H new ATOM 610 N LEU A 37 -4.136 -0.146 2.010 1.00 0.00 N ATOM 611 CA LEU A 37 -3.330 0.945 1.473 1.00 0.00 C ATOM 612 C LEU A 37 -3.916 1.460 0.162 1.00 0.00 C ATOM 613 O LEU A 37 -4.013 2.668 -0.051 1.00 0.00 O ATOM 614 CB LEU A 37 -1.889 0.480 1.253 1.00 0.00 C ATOM 615 CG LEU A 37 -1.069 0.214 2.516 1.00 0.00 C ATOM 616 CD1 LEU A 37 0.029 -0.800 2.235 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.477 1.509 3.050 1.00 0.00 C ATOM 0 H LEU A 37 -3.656 -1.045 2.049 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.336 1.760 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.910 -0.433 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.372 1.234 0.660 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.732 -0.199 3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.602 -0.977 3.145 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.417 -1.736 1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.690 -0.415 1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.103 1.300 3.949 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.172 1.951 2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.281 2.205 3.290 1.00 0.00 H new ATOM 629 N GLN A 38 -4.306 0.536 -0.710 1.00 0.00 N ATOM 630 CA GLN A 38 -4.884 0.899 -1.998 1.00 0.00 C ATOM 631 C GLN A 38 -6.278 1.492 -1.823 1.00 0.00 C ATOM 632 O GLN A 38 -6.636 2.466 -2.483 1.00 0.00 O ATOM 633 CB GLN A 38 -4.949 -0.325 -2.914 1.00 0.00 C ATOM 634 CG GLN A 38 -3.703 -0.516 -3.764 1.00 0.00 C ATOM 635 CD GLN A 38 -3.464 0.639 -4.717 1.00 0.00 C ATOM 636 OE1 GLN A 38 -4.390 1.123 -5.368 1.00 0.00 O ATOM 637 NE2 GLN A 38 -2.218 1.088 -4.802 1.00 0.00 N ATOM 0 H GLN A 38 -4.232 -0.468 -0.548 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.244 1.654 -2.455 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.104 -1.216 -2.305 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.815 -0.232 -3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.837 -0.629 -3.112 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.795 -1.440 -4.335 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.481 0.657 -4.244 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.997 1.864 -5.426 1.00 0.00 H new ATOM 646 N ALA A 39 -7.060 0.897 -0.928 1.00 0.00 N ATOM 647 CA ALA A 39 -8.414 1.367 -0.664 1.00 0.00 C ATOM 648 C ALA A 39 -8.409 2.815 -0.185 1.00 0.00 C ATOM 649 O ALA A 39 -9.256 3.614 -0.583 1.00 0.00 O ATOM 650 CB ALA A 39 -9.094 0.472 0.361 1.00 0.00 C ATOM 0 H ALA A 39 -6.779 0.088 -0.374 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.975 1.322 -1.597 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.104 0.835 0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.140 -0.548 -0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.525 0.486 1.291 1.00 0.00 H new ATOM 656 N TYR A 40 -7.450 3.145 0.673 1.00 0.00 N ATOM 657 CA TYR A 40 -7.336 4.496 1.210 1.00 0.00 C ATOM 658 C TYR A 40 -6.913 5.480 0.124 1.00 0.00 C ATOM 659 O TYR A 40 -7.482 6.565 -0.004 1.00 0.00 O ATOM 660 CB TYR A 40 -6.330 4.527 2.362 1.00 0.00 C ATOM 661 CG TYR A 40 -6.056 5.917 2.889 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.933 6.530 3.776 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.921 6.618 2.500 1.00 0.00 C ATOM 664 CE1 TYR A 40 -6.687 7.801 4.260 1.00 0.00 C ATOM 665 CE2 TYR A 40 -4.666 7.888 2.980 1.00 0.00 C ATOM 666 CZ TYR A 40 -5.552 8.475 3.859 1.00 0.00 C ATOM 667 OH TYR A 40 -5.303 9.741 4.338 1.00 0.00 O ATOM 0 H TYR A 40 -6.740 2.495 1.012 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.315 4.794 1.584 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.703 3.906 3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.393 4.083 2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.822 6.004 4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.226 6.162 1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -7.379 8.264 4.948 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.778 8.418 2.669 1.00 0.00 H new ATOM 0 HH TYR A 40 -4.463 10.075 3.959 1.00 0.00 H new ATOM 677 N LEU A 41 -5.911 5.093 -0.658 1.00 0.00 N ATOM 678 CA LEU A 41 -5.410 5.939 -1.735 1.00 0.00 C ATOM 679 C LEU A 41 -6.523 6.284 -2.719 1.00 0.00 C ATOM 680 O LEU A 41 -6.673 7.437 -3.122 1.00 0.00 O ATOM 681 CB LEU A 41 -4.264 5.240 -2.469 1.00 0.00 C ATOM 682 CG LEU A 41 -2.899 5.286 -1.780 1.00 0.00 C ATOM 683 CD1 LEU A 41 -1.944 4.292 -2.421 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.322 6.693 -1.833 1.00 0.00 C ATOM 0 H LEU A 41 -5.430 4.198 -0.566 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.040 6.864 -1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.538 4.196 -2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.165 5.688 -3.458 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.032 5.008 -0.734 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.978 4.339 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.352 3.285 -2.330 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.816 4.538 -3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.351 6.707 -1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.204 6.999 -2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.997 7.382 -1.326 1.00 0.00 H new ATOM 696 N GLU A 42 -7.302 5.276 -3.101 1.00 0.00 N ATOM 697 CA GLU A 42 -8.403 5.474 -4.037 1.00 0.00 C ATOM 698 C GLU A 42 -9.550 6.232 -3.375 1.00 0.00 C ATOM 699 O GLU A 42 -10.245 7.014 -4.023 1.00 0.00 O ATOM 700 CB GLU A 42 -8.903 4.127 -4.562 1.00 0.00 C ATOM 701 CG GLU A 42 -9.627 3.296 -3.516 1.00 0.00 C ATOM 702 CD GLU A 42 -10.460 2.186 -4.126 1.00 0.00 C ATOM 703 OE1 GLU A 42 -11.182 2.459 -5.108 1.00 0.00 O ATOM 704 OE2 GLU A 42 -10.391 1.046 -3.622 1.00 0.00 O ATOM 0 H GLU A 42 -7.191 4.315 -2.777 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.033 6.067 -4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.574 4.301 -5.403 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.055 3.558 -4.943 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.897 2.863 -2.832 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.272 3.946 -2.924 1.00 0.00 H new ATOM 711 N GLU A 43 -9.741 5.994 -2.081 1.00 0.00 N ATOM 712 CA GLU A 43 -10.804 6.653 -1.332 1.00 0.00 C ATOM 713 C GLU A 43 -10.536 8.151 -1.211 1.00 0.00 C ATOM 714 O GLU A 43 -11.390 8.975 -1.541 1.00 0.00 O ATOM 715 CB GLU A 43 -10.938 6.034 0.060 1.00 0.00 C ATOM 716 CG GLU A 43 -11.873 6.800 0.980 1.00 0.00 C ATOM 717 CD GLU A 43 -13.315 6.349 0.854 1.00 0.00 C ATOM 718 OE1 GLU A 43 -13.740 6.034 -0.278 1.00 0.00 O ATOM 719 OE2 GLU A 43 -14.018 6.311 1.885 1.00 0.00 O ATOM 0 H GLU A 43 -9.174 5.350 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.738 6.511 -1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.299 5.010 -0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.952 5.981 0.521 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.546 6.673 2.012 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.808 7.864 0.753 1.00 0.00 H new