USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=3 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 Single : A 8 HIS : no HD1:sc= -4.82! C(o=-4.8!,f=-3.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 19 CYS SG : rot 79:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.56) USER MOD Single : A 35 HIS : no HD1:sc= -0.241 X(o=-0.24,f=0.033) USER MOD Single : A 38 GLN : amide:sc= -0.0665 K(o=-0.066,f=-0.82) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.207 -2.387 -4.750 1.00 0.00 N ATOM 98 CA LEU A 7 2.647 -2.606 -3.421 1.00 0.00 C ATOM 99 C LEU A 7 3.054 -3.971 -2.877 1.00 0.00 C ATOM 100 O LEU A 7 3.585 -4.077 -1.770 1.00 0.00 O ATOM 101 CB LEU A 7 1.122 -2.496 -3.464 1.00 0.00 C ATOM 102 CG LEU A 7 0.551 -1.077 -3.475 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.953 -1.108 -3.699 1.00 0.00 C ATOM 104 CD2 LEU A 7 0.884 -0.359 -2.175 1.00 0.00 C ATOM 0 HA LEU A 7 3.042 -1.838 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.765 -3.017 -4.353 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.715 -3.023 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 7 1.008 -0.528 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.341 -0.089 -3.704 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.169 -1.583 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.429 -1.674 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.470 0.649 -2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.454 -0.907 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.966 -0.304 -2.056 1.00 0.00 H new ATOM 116 N HIS A 8 2.805 -5.014 -3.662 1.00 0.00 N ATOM 117 CA HIS A 8 3.149 -6.374 -3.260 1.00 0.00 C ATOM 118 C HIS A 8 4.659 -6.530 -3.108 1.00 0.00 C ATOM 119 O HIS A 8 5.139 -7.114 -2.136 1.00 0.00 O ATOM 120 CB HIS A 8 2.621 -7.380 -4.283 1.00 0.00 C ATOM 121 CG HIS A 8 3.512 -7.545 -5.476 1.00 0.00 C ATOM 122 ND1 HIS A 8 3.188 -7.071 -6.729 1.00 0.00 N ATOM 123 CD2 HIS A 8 4.724 -8.135 -5.600 1.00 0.00 C ATOM 124 CE1 HIS A 8 4.161 -7.363 -7.574 1.00 0.00 C ATOM 125 NE2 HIS A 8 5.106 -8.009 -6.913 1.00 0.00 N ATOM 0 H HIS A 8 2.366 -4.944 -4.580 1.00 0.00 H new ATOM 0 HA HIS A 8 2.682 -6.570 -2.295 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.495 -8.348 -3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.634 -7.061 -4.618 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.286 -8.615 -4.813 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.181 -7.116 -8.625 1.00 0.00 H new ATOM 0 HE2 HIS A 8 5.977 -8.357 -7.313 1.00 0.00 H new ATOM 133 N LYS A 9 5.404 -6.005 -4.075 1.00 0.00 N ATOM 134 CA LYS A 9 6.859 -6.085 -4.050 1.00 0.00 C ATOM 135 C LYS A 9 7.397 -5.772 -2.657 1.00 0.00 C ATOM 136 O LYS A 9 8.309 -6.440 -2.168 1.00 0.00 O ATOM 137 CB LYS A 9 7.462 -5.116 -5.069 1.00 0.00 C ATOM 138 CG LYS A 9 7.580 -5.699 -6.467 1.00 0.00 C ATOM 139 CD LYS A 9 8.093 -4.670 -7.460 1.00 0.00 C ATOM 140 CE LYS A 9 8.734 -5.333 -8.669 1.00 0.00 C ATOM 141 NZ LYS A 9 9.625 -4.396 -9.408 1.00 0.00 N ATOM 0 H LYS A 9 5.023 -5.519 -4.887 1.00 0.00 H new ATOM 0 HA LYS A 9 7.146 -7.103 -4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.848 -4.217 -5.110 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.451 -4.811 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.254 -6.556 -6.449 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.607 -6.066 -6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.269 -4.035 -7.786 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.820 -4.022 -6.971 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.308 -6.201 -8.345 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.955 -5.698 -9.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.043 -4.886 -10.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.072 -3.580 -9.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.383 -4.067 -8.777 1.00 0.00 H new ATOM 155 N LEU A 10 6.826 -4.755 -2.022 1.00 0.00 N ATOM 156 CA LEU A 10 7.247 -4.355 -0.683 1.00 0.00 C ATOM 157 C LEU A 10 6.990 -5.471 0.324 1.00 0.00 C ATOM 158 O LEU A 10 5.957 -6.139 0.277 1.00 0.00 O ATOM 159 CB LEU A 10 6.511 -3.085 -0.254 1.00 0.00 C ATOM 160 CG LEU A 10 6.824 -1.823 -1.059 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.788 -0.743 -0.783 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.222 -1.318 -0.736 1.00 0.00 C ATOM 0 H LEU A 10 6.070 -4.192 -2.412 1.00 0.00 H new ATOM 0 HA LEU A 10 8.318 -4.155 -0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.439 -3.273 -0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.743 -2.891 0.793 1.00 0.00 H new ATOM 0 HG LEU A 10 6.785 -2.072 -2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.027 0.147 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.800 -1.106 -1.065 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.794 -0.496 0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.428 -0.420 -1.318 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.288 -1.085 0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.953 -2.087 -0.985 1.00 0.00 H new ATOM 174 N LYS A 11 7.936 -5.666 1.237 1.00 0.00 N ATOM 175 CA LYS A 11 7.812 -6.698 2.260 1.00 0.00 C ATOM 176 C LYS A 11 6.791 -6.294 3.319 1.00 0.00 C ATOM 177 O LYS A 11 6.233 -5.197 3.272 1.00 0.00 O ATOM 178 CB LYS A 11 9.169 -6.959 2.917 1.00 0.00 C ATOM 179 CG LYS A 11 10.180 -7.608 1.988 1.00 0.00 C ATOM 180 CD LYS A 11 11.604 -7.231 2.362 1.00 0.00 C ATOM 181 CE LYS A 11 12.619 -8.097 1.633 1.00 0.00 C ATOM 182 NZ LYS A 11 12.924 -9.346 2.384 1.00 0.00 N ATOM 0 H LYS A 11 8.798 -5.122 1.289 1.00 0.00 H new ATOM 0 HA LYS A 11 7.467 -7.613 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.575 -6.015 3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.025 -7.599 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.068 -8.692 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.980 -7.303 0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.779 -6.182 2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.739 -7.338 3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.236 -8.352 0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.538 -7.530 1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.620 -9.909 1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.314 -9.104 3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.052 -9.899 2.506 1.00 0.00 H new ATOM 196 N LEU A 12 6.553 -7.186 4.274 1.00 0.00 N ATOM 197 CA LEU A 12 5.600 -6.922 5.347 1.00 0.00 C ATOM 198 C LEU A 12 5.991 -5.670 6.127 1.00 0.00 C ATOM 199 O LEU A 12 5.148 -4.825 6.426 1.00 0.00 O ATOM 200 CB LEU A 12 5.522 -8.122 6.293 1.00 0.00 C ATOM 201 CG LEU A 12 4.182 -8.332 7.000 1.00 0.00 C ATOM 202 CD1 LEU A 12 3.146 -8.875 6.028 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.347 -9.271 8.186 1.00 0.00 C ATOM 0 H LEU A 12 7.006 -8.098 4.328 1.00 0.00 H new ATOM 0 HA LEU A 12 4.621 -6.757 4.897 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.756 -9.023 5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.297 -8.013 7.051 1.00 0.00 H new ATOM 0 HG LEU A 12 3.833 -7.368 7.371 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.199 -9.018 6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.008 -8.167 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.488 -9.829 5.627 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.384 -9.409 8.677 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.718 -10.235 7.838 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.057 -8.842 8.893 1.00 0.00 H new ATOM 215 N ALA A 13 7.275 -5.558 6.451 1.00 0.00 N ATOM 216 CA ALA A 13 7.779 -4.408 7.191 1.00 0.00 C ATOM 217 C ALA A 13 7.518 -3.110 6.434 1.00 0.00 C ATOM 218 O ALA A 13 7.148 -2.098 7.028 1.00 0.00 O ATOM 219 CB ALA A 13 9.266 -4.569 7.470 1.00 0.00 C ATOM 0 H ALA A 13 7.985 -6.250 6.212 1.00 0.00 H new ATOM 0 HA ALA A 13 7.246 -4.357 8.141 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.628 -3.703 8.023 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.430 -5.471 8.060 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.807 -4.649 6.527 1.00 0.00 H new ATOM 225 N GLU A 14 7.714 -3.148 5.119 1.00 0.00 N ATOM 226 CA GLU A 14 7.501 -1.974 4.282 1.00 0.00 C ATOM 227 C GLU A 14 6.027 -1.576 4.267 1.00 0.00 C ATOM 228 O GLU A 14 5.690 -0.397 4.375 1.00 0.00 O ATOM 229 CB GLU A 14 7.982 -2.243 2.855 1.00 0.00 C ATOM 230 CG GLU A 14 9.493 -2.193 2.703 1.00 0.00 C ATOM 231 CD GLU A 14 10.068 -0.831 3.040 1.00 0.00 C ATOM 232 OE1 GLU A 14 10.270 -0.552 4.240 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.317 -0.044 2.103 1.00 0.00 O ATOM 0 H GLU A 14 8.020 -3.978 4.612 1.00 0.00 H new ATOM 0 HA GLU A 14 8.078 -1.150 4.703 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.626 -3.223 2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.533 -1.510 2.185 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.945 -2.944 3.351 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.760 -2.453 1.679 1.00 0.00 H new ATOM 240 N LEU A 15 5.155 -2.568 4.131 1.00 0.00 N ATOM 241 CA LEU A 15 3.717 -2.324 4.101 1.00 0.00 C ATOM 242 C LEU A 15 3.245 -1.687 5.404 1.00 0.00 C ATOM 243 O LEU A 15 2.475 -0.726 5.396 1.00 0.00 O ATOM 244 CB LEU A 15 2.962 -3.632 3.857 1.00 0.00 C ATOM 245 CG LEU A 15 3.097 -4.234 2.458 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.692 -5.700 2.466 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.256 -3.452 1.458 1.00 0.00 C ATOM 0 H LEU A 15 5.418 -3.549 4.040 1.00 0.00 H new ATOM 0 HA LEU A 15 3.508 -1.633 3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.308 -4.368 4.582 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.904 -3.460 4.056 1.00 0.00 H new ATOM 0 HG LEU A 15 4.142 -4.169 2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.795 -6.111 1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.335 -6.251 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.655 -5.789 2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.364 -3.894 0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.209 -3.486 1.758 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.593 -2.416 1.431 1.00 0.00 H new ATOM 259 N LYS A 16 3.715 -2.226 6.524 1.00 0.00 N ATOM 260 CA LYS A 16 3.345 -1.709 7.836 1.00 0.00 C ATOM 261 C LYS A 16 3.802 -0.263 8.000 1.00 0.00 C ATOM 262 O LYS A 16 3.086 0.563 8.565 1.00 0.00 O ATOM 263 CB LYS A 16 3.956 -2.576 8.939 1.00 0.00 C ATOM 264 CG LYS A 16 3.146 -3.822 9.252 1.00 0.00 C ATOM 265 CD LYS A 16 3.497 -4.387 10.618 1.00 0.00 C ATOM 266 CE LYS A 16 2.323 -5.135 11.231 1.00 0.00 C ATOM 267 NZ LYS A 16 2.673 -5.734 12.549 1.00 0.00 N ATOM 0 H LYS A 16 4.353 -3.021 6.549 1.00 0.00 H new ATOM 0 HA LYS A 16 2.258 -1.740 7.918 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.962 -2.872 8.642 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.054 -1.979 9.846 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.083 -3.584 9.218 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.328 -4.577 8.487 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.350 -5.059 10.526 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.800 -3.577 11.281 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.482 -4.452 11.354 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.998 -5.921 10.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.846 -6.235 12.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.459 -6.405 12.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.959 -4.981 13.207 1.00 0.00 H new ATOM 281 N GLN A 17 4.998 0.035 7.501 1.00 0.00 N ATOM 282 CA GLN A 17 5.549 1.382 7.593 1.00 0.00 C ATOM 283 C GLN A 17 4.658 2.385 6.867 1.00 0.00 C ATOM 284 O GLN A 17 4.384 3.470 7.379 1.00 0.00 O ATOM 285 CB GLN A 17 6.961 1.419 7.006 1.00 0.00 C ATOM 286 CG GLN A 17 7.797 2.586 7.506 1.00 0.00 C ATOM 287 CD GLN A 17 9.237 2.515 7.038 1.00 0.00 C ATOM 288 OE1 GLN A 17 9.668 1.512 6.468 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.991 3.582 7.276 1.00 0.00 N ATOM 0 H GLN A 17 5.603 -0.637 7.030 1.00 0.00 H new ATOM 0 HA GLN A 17 5.593 1.658 8.646 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.471 0.487 7.249 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.893 1.471 5.919 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.353 3.520 7.162 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.774 2.604 8.596 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.593 4.392 7.751 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.968 3.592 6.983 1.00 0.00 H new ATOM 298 N GLU A 18 4.210 2.014 5.671 1.00 0.00 N ATOM 299 CA GLU A 18 3.351 2.883 4.875 1.00 0.00 C ATOM 300 C GLU A 18 2.038 3.163 5.601 1.00 0.00 C ATOM 301 O GLU A 18 1.592 4.308 5.680 1.00 0.00 O ATOM 302 CB GLU A 18 3.068 2.247 3.512 1.00 0.00 C ATOM 303 CG GLU A 18 4.273 2.227 2.588 1.00 0.00 C ATOM 304 CD GLU A 18 4.460 3.534 1.843 1.00 0.00 C ATOM 305 OE1 GLU A 18 3.627 3.840 0.964 1.00 0.00 O ATOM 306 OE2 GLU A 18 5.438 4.251 2.139 1.00 0.00 O ATOM 0 H GLU A 18 4.427 1.119 5.233 1.00 0.00 H new ATOM 0 HA GLU A 18 3.872 3.829 4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.719 1.225 3.663 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.258 2.792 3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.169 2.014 3.171 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.161 1.416 1.868 1.00 0.00 H new ATOM 313 N CYS A 19 1.424 2.109 6.128 1.00 0.00 N ATOM 314 CA CYS A 19 0.161 2.241 6.846 1.00 0.00 C ATOM 315 C CYS A 19 0.328 3.114 8.085 1.00 0.00 C ATOM 316 O CYS A 19 -0.523 3.951 8.387 1.00 0.00 O ATOM 317 CB CYS A 19 -0.368 0.862 7.245 1.00 0.00 C ATOM 318 SG CYS A 19 -0.951 -0.136 5.856 1.00 0.00 S ATOM 0 H CYS A 19 1.780 1.155 6.072 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.558 2.720 6.182 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.422 0.318 7.763 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.185 0.990 7.955 1.00 0.00 H new ATOM 0 HG CYS A 19 0.067 -0.664 5.244 1.00 0.00 H new ATOM 324 N LEU A 20 1.430 2.912 8.800 1.00 0.00 N ATOM 325 CA LEU A 20 1.709 3.680 10.009 1.00 0.00 C ATOM 326 C LEU A 20 1.874 5.161 9.686 1.00 0.00 C ATOM 327 O LEU A 20 1.301 6.020 10.356 1.00 0.00 O ATOM 328 CB LEU A 20 2.970 3.150 10.693 1.00 0.00 C ATOM 329 CG LEU A 20 2.759 2.044 11.727 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.057 1.746 12.462 1.00 0.00 C ATOM 331 CD2 LEU A 20 1.665 2.435 12.710 1.00 0.00 C ATOM 0 H LEU A 20 2.144 2.223 8.564 1.00 0.00 H new ATOM 0 HA LEU A 20 0.862 3.568 10.686 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.646 2.777 9.924 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.472 3.985 11.181 1.00 0.00 H new ATOM 0 HG LEU A 20 2.445 1.140 11.205 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.888 0.956 13.194 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.814 1.422 11.747 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.401 2.646 12.972 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.528 1.636 13.439 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.950 3.352 13.226 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.732 2.597 12.170 1.00 0.00 H new ATOM 343 N ALA A 21 2.661 5.453 8.655 1.00 0.00 N ATOM 344 CA ALA A 21 2.898 6.830 8.242 1.00 0.00 C ATOM 345 C ALA A 21 1.590 7.534 7.899 1.00 0.00 C ATOM 346 O ALA A 21 1.403 8.708 8.219 1.00 0.00 O ATOM 347 CB ALA A 21 3.847 6.868 7.053 1.00 0.00 C ATOM 0 H ALA A 21 3.145 4.754 8.091 1.00 0.00 H new ATOM 0 HA ALA A 21 3.357 7.359 9.077 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.015 7.903 6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.797 6.411 7.331 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.409 6.317 6.220 1.00 0.00 H new ATOM 353 N ARG A 22 0.687 6.810 7.247 1.00 0.00 N ATOM 354 CA ARG A 22 -0.604 7.366 6.859 1.00 0.00 C ATOM 355 C ARG A 22 -1.550 7.429 8.055 1.00 0.00 C ATOM 356 O ARG A 22 -2.407 8.308 8.136 1.00 0.00 O ATOM 357 CB ARG A 22 -1.230 6.528 5.743 1.00 0.00 C ATOM 358 CG ARG A 22 -0.638 6.801 4.371 1.00 0.00 C ATOM 359 CD ARG A 22 -1.145 5.806 3.338 1.00 0.00 C ATOM 360 NE ARG A 22 -0.380 5.871 2.095 1.00 0.00 N ATOM 361 CZ ARG A 22 0.888 5.489 1.992 1.00 0.00 C ATOM 362 NH1 ARG A 22 1.531 5.018 3.052 1.00 0.00 N ATOM 363 NH2 ARG A 22 1.517 5.578 0.827 1.00 0.00 N ATOM 0 H ARG A 22 0.825 5.836 6.976 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.440 8.380 6.494 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.104 5.471 5.980 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.302 6.723 5.712 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.893 7.814 4.058 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.449 6.748 4.426 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.087 4.797 3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.196 6.005 3.128 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.845 6.229 1.261 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.052 4.948 3.950 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.505 4.725 2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.027 5.940 0.009 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.491 5.284 0.749 1.00 0.00 H new ATOM 377 N GLY A 23 -1.388 6.489 8.982 1.00 0.00 N ATOM 378 CA GLY A 23 -2.234 6.455 10.160 1.00 0.00 C ATOM 379 C GLY A 23 -3.392 5.487 10.015 1.00 0.00 C ATOM 380 O GLY A 23 -4.510 5.776 10.445 1.00 0.00 O ATOM 0 H GLY A 23 -0.686 5.751 8.938 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.635 6.173 11.026 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.622 7.455 10.353 1.00 0.00 H new ATOM 384 N LEU A 24 -3.126 4.337 9.406 1.00 0.00 N ATOM 385 CA LEU A 24 -4.155 3.323 9.204 1.00 0.00 C ATOM 386 C LEU A 24 -3.995 2.178 10.199 1.00 0.00 C ATOM 387 O LEU A 24 -3.122 2.215 11.066 1.00 0.00 O ATOM 388 CB LEU A 24 -4.092 2.783 7.774 1.00 0.00 C ATOM 389 CG LEU A 24 -4.188 3.825 6.658 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.654 3.258 5.352 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.625 4.296 6.490 1.00 0.00 C ATOM 0 H LEU A 24 -2.207 4.083 9.044 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.127 3.789 9.368 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.156 2.237 7.654 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.900 2.064 7.643 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.576 4.684 6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.730 4.013 4.569 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.610 2.972 5.480 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.239 2.382 5.069 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.674 5.037 5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.259 3.446 6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.973 4.743 7.422 1.00 0.00 H new ATOM 403 N GLU A 25 -4.842 1.162 10.066 1.00 0.00 N ATOM 404 CA GLU A 25 -4.793 0.006 10.953 1.00 0.00 C ATOM 405 C GLU A 25 -3.821 -1.045 10.424 1.00 0.00 C ATOM 406 O GLU A 25 -4.054 -1.653 9.378 1.00 0.00 O ATOM 407 CB GLU A 25 -6.187 -0.605 11.109 1.00 0.00 C ATOM 408 CG GLU A 25 -6.386 -1.339 12.425 1.00 0.00 C ATOM 409 CD GLU A 25 -6.749 -0.406 13.564 1.00 0.00 C ATOM 410 OE1 GLU A 25 -7.230 0.712 13.284 1.00 0.00 O ATOM 411 OE2 GLU A 25 -6.551 -0.794 14.734 1.00 0.00 O ATOM 0 H GLU A 25 -5.570 1.116 9.353 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.441 0.343 11.928 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.932 0.186 11.028 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.365 -1.297 10.286 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.173 -2.084 12.306 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.473 -1.877 12.678 1.00 0.00 H new ATOM 418 N THR A 26 -2.729 -1.254 11.153 1.00 0.00 N ATOM 419 CA THR A 26 -1.721 -2.229 10.758 1.00 0.00 C ATOM 420 C THR A 26 -2.021 -3.601 11.351 1.00 0.00 C ATOM 421 O THR A 26 -1.116 -4.410 11.561 1.00 0.00 O ATOM 422 CB THR A 26 -0.312 -1.789 11.197 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.265 -1.643 12.621 1.00 0.00 O ATOM 424 CG2 THR A 26 0.076 -0.476 10.534 1.00 0.00 C ATOM 0 H THR A 26 -2.520 -0.760 12.021 1.00 0.00 H new ATOM 0 HA THR A 26 -1.751 -2.292 9.670 1.00 0.00 H new ATOM 0 HB THR A 26 0.397 -2.557 10.888 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.635 -1.365 12.892 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.075 -0.185 10.859 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.069 -0.599 9.451 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.637 0.299 10.816 1.00 0.00 H new ATOM 432 N LYS A 27 -3.296 -3.859 11.619 1.00 0.00 N ATOM 433 CA LYS A 27 -3.717 -5.134 12.186 1.00 0.00 C ATOM 434 C LYS A 27 -4.241 -6.067 11.099 1.00 0.00 C ATOM 435 O LYS A 27 -5.074 -5.677 10.282 1.00 0.00 O ATOM 436 CB LYS A 27 -4.797 -4.913 13.248 1.00 0.00 C ATOM 437 CG LYS A 27 -6.173 -4.635 12.667 1.00 0.00 C ATOM 438 CD LYS A 27 -7.205 -4.412 13.759 1.00 0.00 C ATOM 439 CE LYS A 27 -7.867 -5.717 14.175 1.00 0.00 C ATOM 440 NZ LYS A 27 -8.296 -5.691 15.601 1.00 0.00 N ATOM 0 H LYS A 27 -4.057 -3.201 11.452 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.848 -5.600 12.652 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.853 -5.795 13.887 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.504 -4.077 13.883 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.127 -3.756 12.024 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.480 -5.472 12.040 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.727 -3.953 14.625 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.964 -3.714 13.407 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.732 -5.904 13.539 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.172 -6.542 14.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.742 -6.598 15.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.467 -5.537 16.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.978 -4.919 15.744 1.00 0.00 H new ATOM 454 N GLY A 28 -3.750 -7.302 11.097 1.00 0.00 N ATOM 455 CA GLY A 28 -4.182 -8.271 10.107 1.00 0.00 C ATOM 456 C GLY A 28 -3.017 -8.971 9.435 1.00 0.00 C ATOM 457 O GLY A 28 -2.018 -9.287 10.081 1.00 0.00 O ATOM 0 H GLY A 28 -3.060 -7.649 11.764 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.822 -9.013 10.584 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.786 -7.769 9.351 1.00 0.00 H new ATOM 461 N ILE A 29 -3.147 -9.215 8.135 1.00 0.00 N ATOM 462 CA ILE A 29 -2.097 -9.883 7.375 1.00 0.00 C ATOM 463 C ILE A 29 -1.621 -9.015 6.215 1.00 0.00 C ATOM 464 O ILE A 29 -2.049 -7.870 6.065 1.00 0.00 O ATOM 465 CB ILE A 29 -2.576 -11.239 6.825 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.613 -11.028 5.720 1.00 0.00 C ATOM 467 CG2 ILE A 29 -3.154 -12.091 7.945 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.854 -12.258 4.874 1.00 0.00 C ATOM 0 H ILE A 29 -3.968 -8.960 7.586 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.268 -10.052 8.063 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.721 -11.764 6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.555 -10.718 6.172 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.284 -10.213 5.076 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.488 -13.046 7.540 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.389 -12.265 8.702 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.000 -11.573 8.397 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.600 -12.035 4.112 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.923 -12.557 4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.213 -13.070 5.506 1.00 0.00 H new ATOM 480 N LYS A 30 -0.735 -9.569 5.395 1.00 0.00 N ATOM 481 CA LYS A 30 -0.202 -8.848 4.244 1.00 0.00 C ATOM 482 C LYS A 30 -1.330 -8.314 3.367 1.00 0.00 C ATOM 483 O LYS A 30 -1.326 -7.146 2.980 1.00 0.00 O ATOM 484 CB LYS A 30 0.710 -9.761 3.422 1.00 0.00 C ATOM 485 CG LYS A 30 1.555 -9.018 2.402 1.00 0.00 C ATOM 486 CD LYS A 30 2.724 -9.862 1.925 1.00 0.00 C ATOM 487 CE LYS A 30 3.225 -9.403 0.564 1.00 0.00 C ATOM 488 NZ LYS A 30 4.079 -10.434 -0.089 1.00 0.00 N ATOM 0 H LYS A 30 -0.370 -10.515 5.506 1.00 0.00 H new ATOM 0 HA LYS A 30 0.379 -8.003 4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.368 -10.307 4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.099 -10.501 2.905 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.936 -8.738 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.928 -8.093 2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.535 -9.805 2.651 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.420 -10.907 1.868 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.374 -9.176 -0.079 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.793 -8.480 0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.401 -10.083 -1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.904 -10.633 0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.529 -11.307 -0.222 1.00 0.00 H new ATOM 502 N GLN A 31 -2.292 -9.177 3.058 1.00 0.00 N ATOM 503 CA GLN A 31 -3.426 -8.790 2.227 1.00 0.00 C ATOM 504 C GLN A 31 -4.171 -7.608 2.838 1.00 0.00 C ATOM 505 O GLN A 31 -4.652 -6.728 2.124 1.00 0.00 O ATOM 506 CB GLN A 31 -4.381 -9.972 2.048 1.00 0.00 C ATOM 507 CG GLN A 31 -3.748 -11.164 1.348 1.00 0.00 C ATOM 508 CD GLN A 31 -3.035 -10.777 0.067 1.00 0.00 C ATOM 509 OE1 GLN A 31 -3.525 -9.955 -0.706 1.00 0.00 O ATOM 510 NE2 GLN A 31 -1.869 -11.371 -0.163 1.00 0.00 N ATOM 0 H GLN A 31 -2.309 -10.148 3.370 1.00 0.00 H new ATOM 0 HA GLN A 31 -3.043 -8.490 1.252 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.744 -10.286 3.026 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.249 -9.644 1.476 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.039 -11.643 2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.520 -11.900 1.122 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.500 -12.047 0.506 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.343 -11.151 -1.009 1.00 0.00 H new ATOM 519 N ASP A 32 -4.264 -7.594 4.163 1.00 0.00 N ATOM 520 CA ASP A 32 -4.950 -6.520 4.871 1.00 0.00 C ATOM 521 C ASP A 32 -4.241 -5.186 4.652 1.00 0.00 C ATOM 522 O ASP A 32 -4.884 -4.159 4.428 1.00 0.00 O ATOM 523 CB ASP A 32 -5.025 -6.832 6.366 1.00 0.00 C ATOM 524 CG ASP A 32 -6.116 -7.832 6.694 1.00 0.00 C ATOM 525 OD1 ASP A 32 -7.249 -7.658 6.198 1.00 0.00 O ATOM 526 OD2 ASP A 32 -5.838 -8.788 7.448 1.00 0.00 O ATOM 0 H ASP A 32 -3.872 -8.315 4.769 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.962 -6.444 4.473 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.065 -7.223 6.701 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.204 -5.909 6.918 1.00 0.00 H new ATOM 531 N LEU A 33 -2.915 -5.209 4.720 1.00 0.00 N ATOM 532 CA LEU A 33 -2.119 -4.001 4.531 1.00 0.00 C ATOM 533 C LEU A 33 -2.246 -3.484 3.101 1.00 0.00 C ATOM 534 O LEU A 33 -2.493 -2.298 2.880 1.00 0.00 O ATOM 535 CB LEU A 33 -0.650 -4.279 4.855 1.00 0.00 C ATOM 536 CG LEU A 33 -0.339 -4.632 6.310 1.00 0.00 C ATOM 537 CD1 LEU A 33 1.012 -5.321 6.416 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.373 -3.383 7.180 1.00 0.00 C ATOM 0 H LEU A 33 -2.368 -6.050 4.904 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.497 -3.237 5.210 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.308 -5.098 4.222 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.066 -3.400 4.582 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.104 -5.322 6.668 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.216 -5.564 7.459 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.001 -6.237 5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.790 -4.656 6.040 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.150 -3.652 8.212 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.370 -2.670 6.822 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.364 -2.931 7.129 1.00 0.00 H new ATOM 550 N ILE A 34 -2.078 -4.381 2.136 1.00 0.00 N ATOM 551 CA ILE A 34 -2.178 -4.015 0.728 1.00 0.00 C ATOM 552 C ILE A 34 -3.579 -3.519 0.387 1.00 0.00 C ATOM 553 O ILE A 34 -3.745 -2.452 -0.206 1.00 0.00 O ATOM 554 CB ILE A 34 -1.828 -5.202 -0.188 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.338 -5.536 -0.080 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.203 -4.887 -1.629 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.002 -6.935 -0.545 1.00 0.00 C ATOM 0 H ILE A 34 -1.872 -5.366 2.303 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.460 -3.212 0.559 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.400 -6.072 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.231 -4.817 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.022 -5.419 0.957 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.950 -5.735 -2.265 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.274 -4.693 -1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.655 -4.006 -1.964 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.074 -7.103 -0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.540 -7.661 0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.283 -7.050 -1.591 1.00 0.00 H new ATOM 569 N HIS A 35 -4.585 -4.300 0.767 1.00 0.00 N ATOM 570 CA HIS A 35 -5.974 -3.939 0.503 1.00 0.00 C ATOM 571 C HIS A 35 -6.294 -2.559 1.069 1.00 0.00 C ATOM 572 O HIS A 35 -6.997 -1.768 0.441 1.00 0.00 O ATOM 573 CB HIS A 35 -6.917 -4.981 1.106 1.00 0.00 C ATOM 574 CG HIS A 35 -7.240 -6.107 0.173 1.00 0.00 C ATOM 575 ND1 HIS A 35 -8.430 -6.193 -0.519 1.00 0.00 N ATOM 576 CD2 HIS A 35 -6.521 -7.197 -0.183 1.00 0.00 C ATOM 577 CE1 HIS A 35 -8.429 -7.288 -1.259 1.00 0.00 C ATOM 578 NE2 HIS A 35 -7.281 -7.915 -1.073 1.00 0.00 N ATOM 0 H HIS A 35 -4.465 -5.186 1.258 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.117 -3.911 -0.577 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.465 -5.388 2.011 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.843 -4.491 1.405 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.533 -7.454 0.168 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.230 -7.615 -1.906 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.004 -8.790 -1.518 1.00 0.00 H new ATOM 586 N ARG A 36 -5.773 -2.277 2.259 1.00 0.00 N ATOM 587 CA ARG A 36 -6.004 -0.993 2.910 1.00 0.00 C ATOM 588 C ARG A 36 -5.267 0.126 2.182 1.00 0.00 C ATOM 589 O ARG A 36 -5.790 1.231 2.027 1.00 0.00 O ATOM 590 CB ARG A 36 -5.554 -1.050 4.371 1.00 0.00 C ATOM 591 CG ARG A 36 -6.332 -0.117 5.284 1.00 0.00 C ATOM 592 CD ARG A 36 -5.992 -0.359 6.747 1.00 0.00 C ATOM 593 NE ARG A 36 -7.054 0.100 7.638 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.225 -0.515 7.764 1.00 0.00 C ATOM 595 NH1 ARG A 36 -8.483 -1.608 7.059 1.00 0.00 N ATOM 596 NH2 ARG A 36 -9.141 -0.036 8.596 1.00 0.00 N ATOM 0 H ARG A 36 -5.188 -2.921 2.792 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.073 -0.783 2.874 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.659 -2.072 4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.495 -0.799 4.426 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.109 0.918 5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.401 -0.262 5.129 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.818 -1.423 6.908 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.064 0.156 6.994 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.888 0.939 8.194 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.782 -1.979 6.418 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.383 -2.078 7.158 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.946 0.805 9.139 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.040 -0.509 8.692 1.00 0.00 H new ATOM 610 N LEU A 37 -4.049 -0.165 1.737 1.00 0.00 N ATOM 611 CA LEU A 37 -3.239 0.817 1.025 1.00 0.00 C ATOM 612 C LEU A 37 -3.900 1.219 -0.289 1.00 0.00 C ATOM 613 O LEU A 37 -3.887 2.389 -0.668 1.00 0.00 O ATOM 614 CB LEU A 37 -1.842 0.255 0.756 1.00 0.00 C ATOM 615 CG LEU A 37 -0.959 0.033 1.984 1.00 0.00 C ATOM 616 CD1 LEU A 37 0.047 -1.078 1.725 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.246 1.321 2.369 1.00 0.00 C ATOM 0 H LEU A 37 -3.601 -1.073 1.857 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.153 1.704 1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.949 -0.696 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.324 0.934 0.079 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.596 -0.268 2.815 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.667 -1.221 2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.483 -2.003 1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.679 -0.806 0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.378 1.144 3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.379 1.653 1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.983 2.090 2.598 1.00 0.00 H new ATOM 629 N GLN A 38 -4.479 0.240 -0.978 1.00 0.00 N ATOM 630 CA GLN A 38 -5.147 0.493 -2.249 1.00 0.00 C ATOM 631 C GLN A 38 -6.426 1.297 -2.041 1.00 0.00 C ATOM 632 O GLN A 38 -6.679 2.272 -2.748 1.00 0.00 O ATOM 633 CB GLN A 38 -5.469 -0.827 -2.952 1.00 0.00 C ATOM 634 CG GLN A 38 -4.298 -1.401 -3.733 1.00 0.00 C ATOM 635 CD GLN A 38 -4.740 -2.320 -4.855 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.726 -2.051 -5.541 1.00 0.00 O ATOM 637 NE2 GLN A 38 -4.010 -3.413 -5.048 1.00 0.00 N ATOM 0 H GLN A 38 -4.499 -0.734 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.472 1.075 -2.876 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.791 -1.556 -2.208 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.307 -0.672 -3.631 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.708 -0.584 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.647 -1.951 -3.053 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.200 -3.597 -4.456 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.259 -4.068 -5.789 1.00 0.00 H new ATOM 646 N ALA A 39 -7.229 0.882 -1.067 1.00 0.00 N ATOM 647 CA ALA A 39 -8.481 1.564 -0.766 1.00 0.00 C ATOM 648 C ALA A 39 -8.233 3.015 -0.367 1.00 0.00 C ATOM 649 O ALA A 39 -8.992 3.910 -0.740 1.00 0.00 O ATOM 650 CB ALA A 39 -9.229 0.832 0.339 1.00 0.00 C ATOM 0 H ALA A 39 -7.034 0.076 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.093 1.561 -1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.162 1.353 0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.447 -0.186 0.018 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.614 0.805 1.238 1.00 0.00 H new ATOM 656 N TYR A 40 -7.168 3.241 0.393 1.00 0.00 N ATOM 657 CA TYR A 40 -6.822 4.583 0.845 1.00 0.00 C ATOM 658 C TYR A 40 -6.326 5.438 -0.317 1.00 0.00 C ATOM 659 O TYR A 40 -6.649 6.623 -0.413 1.00 0.00 O ATOM 660 CB TYR A 40 -5.752 4.517 1.937 1.00 0.00 C ATOM 661 CG TYR A 40 -5.232 5.872 2.358 1.00 0.00 C ATOM 662 CD1 TYR A 40 -4.180 6.476 1.680 1.00 0.00 C ATOM 663 CD2 TYR A 40 -5.793 6.550 3.434 1.00 0.00 C ATOM 664 CE1 TYR A 40 -3.701 7.714 2.062 1.00 0.00 C ATOM 665 CE2 TYR A 40 -5.321 7.789 3.822 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.275 8.367 3.133 1.00 0.00 C ATOM 667 OH TYR A 40 -3.802 9.601 3.516 1.00 0.00 O ATOM 0 H TYR A 40 -6.529 2.512 0.709 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.721 5.044 1.254 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.165 4.009 2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.918 3.912 1.581 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.729 5.969 0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.612 6.100 3.976 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.881 8.168 1.525 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -5.769 8.302 4.660 1.00 0.00 H new ATOM 0 HH TYR A 40 -4.316 9.924 4.286 1.00 0.00 H new ATOM 677 N LEU A 41 -5.541 4.829 -1.198 1.00 0.00 N ATOM 678 CA LEU A 41 -5.000 5.533 -2.356 1.00 0.00 C ATOM 679 C LEU A 41 -6.114 5.942 -3.314 1.00 0.00 C ATOM 680 O LEU A 41 -6.146 7.074 -3.796 1.00 0.00 O ATOM 681 CB LEU A 41 -3.984 4.652 -3.084 1.00 0.00 C ATOM 682 CG LEU A 41 -2.595 4.565 -2.451 1.00 0.00 C ATOM 683 CD1 LEU A 41 -1.852 3.339 -2.958 1.00 0.00 C ATOM 684 CD2 LEU A 41 -1.798 5.830 -2.737 1.00 0.00 C ATOM 0 H LEU A 41 -5.265 3.849 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.501 6.435 -2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.393 3.644 -3.155 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.874 5.024 -4.103 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.715 4.471 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.866 3.294 -2.496 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.414 2.441 -2.701 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.743 3.401 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.812 5.750 -2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.688 5.955 -3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.322 6.692 -2.323 1.00 0.00 H new ATOM 696 N GLU A 42 -7.027 5.014 -3.583 1.00 0.00 N ATOM 697 CA GLU A 42 -8.144 5.280 -4.482 1.00 0.00 C ATOM 698 C GLU A 42 -9.117 6.278 -3.861 1.00 0.00 C ATOM 699 O GLU A 42 -9.549 7.227 -4.514 1.00 0.00 O ATOM 700 CB GLU A 42 -8.876 3.980 -4.820 1.00 0.00 C ATOM 701 CG GLU A 42 -9.509 3.306 -3.614 1.00 0.00 C ATOM 702 CD GLU A 42 -10.073 1.937 -3.940 1.00 0.00 C ATOM 703 OE1 GLU A 42 -9.273 1.006 -4.173 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.313 1.796 -3.962 1.00 0.00 O ATOM 0 H GLU A 42 -7.015 4.072 -3.192 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.744 5.712 -5.399 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.651 4.191 -5.556 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.174 3.288 -5.285 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.764 3.209 -2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.306 3.940 -3.225 1.00 0.00 H new ATOM 711 N GLU A 43 -9.457 6.055 -2.596 1.00 0.00 N ATOM 712 CA GLU A 43 -10.380 6.933 -1.887 1.00 0.00 C ATOM 713 C GLU A 43 -9.842 8.360 -1.836 1.00 0.00 C ATOM 714 O GLU A 43 -10.498 9.300 -2.287 1.00 0.00 O ATOM 715 CB GLU A 43 -10.622 6.417 -0.467 1.00 0.00 C ATOM 716 CG GLU A 43 -11.847 7.020 0.200 1.00 0.00 C ATOM 717 CD GLU A 43 -11.573 8.386 0.797 1.00 0.00 C ATOM 718 OE1 GLU A 43 -11.614 9.382 0.045 1.00 0.00 O ATOM 719 OE2 GLU A 43 -11.318 8.460 2.017 1.00 0.00 O ATOM 0 H GLU A 43 -9.107 5.274 -2.041 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.325 6.938 -2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -10.732 5.333 -0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.744 6.631 0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.651 7.102 -0.531 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.197 6.348 0.984 1.00 0.00 H new