USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=5 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= -1.13 K(o=-1.1,f=-0.22) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0468) 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 81:sc= -5.46! USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00484) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.175 X(o=-0.18,f=-0.014) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.371 -1.950 -4.153 1.00 0.00 N ATOM 98 CA LEU A 7 3.233 -2.503 -2.809 1.00 0.00 C ATOM 99 C LEU A 7 3.427 -4.015 -2.820 1.00 0.00 C ATOM 100 O LEU A 7 4.072 -4.575 -1.933 1.00 0.00 O ATOM 101 CB LEU A 7 1.858 -2.157 -2.233 1.00 0.00 C ATOM 102 CG LEU A 7 1.595 -0.674 -1.968 1.00 0.00 C ATOM 103 CD1 LEU A 7 0.102 -0.409 -1.859 1.00 0.00 C ATOM 104 CD2 LEU A 7 2.313 -0.223 -0.704 1.00 0.00 C ATOM 0 HA LEU A 7 4.005 -2.061 -2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.096 -2.523 -2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.731 -2.701 -1.297 1.00 0.00 H new ATOM 0 HG LEU A 7 1.985 -0.099 -2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.067 0.651 -1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.387 -0.694 -2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.312 -0.994 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.115 0.835 -0.531 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.953 -0.804 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.386 -0.377 -0.820 1.00 0.00 H new ATOM 116 N HIS A 8 2.866 -4.672 -3.831 1.00 0.00 N ATOM 117 CA HIS A 8 2.980 -6.120 -3.959 1.00 0.00 C ATOM 118 C HIS A 8 4.441 -6.557 -3.905 1.00 0.00 C ATOM 119 O HIS A 8 4.743 -7.716 -3.620 1.00 0.00 O ATOM 120 CB HIS A 8 2.343 -6.589 -5.267 1.00 0.00 C ATOM 121 CG HIS A 8 3.022 -6.053 -6.490 1.00 0.00 C ATOM 122 ND1 HIS A 8 3.645 -6.859 -7.419 1.00 0.00 N ATOM 123 CD2 HIS A 8 3.171 -4.784 -6.935 1.00 0.00 C ATOM 124 CE1 HIS A 8 4.150 -6.108 -8.381 1.00 0.00 C ATOM 125 NE2 HIS A 8 3.876 -4.845 -8.111 1.00 0.00 N ATOM 0 H HIS A 8 2.328 -4.224 -4.573 1.00 0.00 H new ATOM 0 HA HIS A 8 2.452 -6.577 -3.122 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.360 -7.678 -5.300 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.296 -6.286 -5.281 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.804 -3.889 -6.454 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.695 -6.466 -9.242 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.145 -4.045 -8.683 1.00 0.00 H new ATOM 133 N LYS A 9 5.343 -5.622 -4.181 1.00 0.00 N ATOM 134 CA LYS A 9 6.773 -5.910 -4.164 1.00 0.00 C ATOM 135 C LYS A 9 7.421 -5.369 -2.894 1.00 0.00 C ATOM 136 O LYS A 9 8.557 -4.893 -2.919 1.00 0.00 O ATOM 137 CB LYS A 9 7.451 -5.302 -5.394 1.00 0.00 C ATOM 138 CG LYS A 9 7.362 -6.177 -6.632 1.00 0.00 C ATOM 139 CD LYS A 9 8.329 -5.718 -7.711 1.00 0.00 C ATOM 140 CE LYS A 9 8.458 -6.750 -8.820 1.00 0.00 C ATOM 141 NZ LYS A 9 9.271 -7.923 -8.394 1.00 0.00 N ATOM 0 H LYS A 9 5.110 -4.658 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 9 6.901 -6.992 -4.184 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.995 -4.335 -5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.500 -5.116 -5.165 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.579 -7.211 -6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.344 -6.155 -7.021 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.985 -4.773 -8.131 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.308 -5.533 -7.269 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.466 -7.086 -9.121 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.917 -6.288 -9.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.464 -8.529 -9.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.170 -7.593 -7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.747 -8.467 -7.679 1.00 0.00 H new ATOM 155 N LEU A 10 6.694 -5.446 -1.785 1.00 0.00 N ATOM 156 CA LEU A 10 7.199 -4.965 -0.504 1.00 0.00 C ATOM 157 C LEU A 10 6.853 -5.939 0.618 1.00 0.00 C ATOM 158 O LEU A 10 5.734 -6.445 0.692 1.00 0.00 O ATOM 159 CB LEU A 10 6.621 -3.583 -0.191 1.00 0.00 C ATOM 160 CG LEU A 10 7.062 -2.447 -1.114 1.00 0.00 C ATOM 161 CD1 LEU A 10 6.231 -1.199 -0.859 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.543 -2.151 -0.926 1.00 0.00 C ATOM 0 H LEU A 10 5.753 -5.837 -1.747 1.00 0.00 H new ATOM 0 HA LEU A 10 8.284 -4.891 -0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.534 -3.650 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.893 -3.320 0.831 1.00 0.00 H new ATOM 0 HG LEU A 10 6.903 -2.760 -2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.559 -0.401 -1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.180 -1.418 -1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.358 -0.883 0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.839 -1.340 -1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.727 -1.858 0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.125 -3.043 -1.160 1.00 0.00 H new ATOM 174 N LYS A 11 7.822 -6.196 1.491 1.00 0.00 N ATOM 175 CA LYS A 11 7.620 -7.106 2.612 1.00 0.00 C ATOM 176 C LYS A 11 6.594 -6.545 3.591 1.00 0.00 C ATOM 177 O LYS A 11 6.222 -5.374 3.512 1.00 0.00 O ATOM 178 CB LYS A 11 8.946 -7.359 3.334 1.00 0.00 C ATOM 179 CG LYS A 11 9.966 -8.103 2.490 1.00 0.00 C ATOM 180 CD LYS A 11 11.366 -7.977 3.068 1.00 0.00 C ATOM 181 CE LYS A 11 12.011 -6.655 2.681 1.00 0.00 C ATOM 182 NZ LYS A 11 13.478 -6.657 2.941 1.00 0.00 N ATOM 0 H LYS A 11 8.755 -5.787 1.443 1.00 0.00 H new ATOM 0 HA LYS A 11 7.241 -8.049 2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.370 -6.403 3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.752 -7.930 4.242 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.690 -9.156 2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.954 -7.710 1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.321 -8.057 4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.983 -8.802 2.713 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.830 -6.458 1.624 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.544 -5.845 3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.881 -5.739 2.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.651 -6.820 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.928 -7.414 2.387 1.00 0.00 H new ATOM 196 N LEU A 12 6.142 -7.387 4.514 1.00 0.00 N ATOM 197 CA LEU A 12 5.160 -6.974 5.510 1.00 0.00 C ATOM 198 C LEU A 12 5.656 -5.764 6.295 1.00 0.00 C ATOM 199 O LEU A 12 4.901 -4.826 6.552 1.00 0.00 O ATOM 200 CB LEU A 12 4.859 -8.129 6.468 1.00 0.00 C ATOM 201 CG LEU A 12 3.514 -8.067 7.193 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.387 -8.492 6.264 1.00 0.00 C ATOM 203 CD2 LEU A 12 3.539 -8.940 8.438 1.00 0.00 C ATOM 0 H LEU A 12 6.440 -8.359 4.593 1.00 0.00 H new ATOM 0 HA LEU A 12 4.245 -6.695 4.988 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.903 -9.062 5.906 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.651 -8.170 7.216 1.00 0.00 H new ATOM 0 HG LEU A 12 3.335 -7.036 7.500 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.438 -8.442 6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.355 -7.826 5.402 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.560 -9.514 5.926 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.574 -8.884 8.941 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.741 -9.973 8.154 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.321 -8.590 9.112 1.00 0.00 H new ATOM 215 N ALA A 13 6.930 -5.790 6.671 1.00 0.00 N ATOM 216 CA ALA A 13 7.528 -4.694 7.423 1.00 0.00 C ATOM 217 C ALA A 13 7.401 -3.376 6.665 1.00 0.00 C ATOM 218 O ALA A 13 7.062 -2.346 7.247 1.00 0.00 O ATOM 219 CB ALA A 13 8.989 -4.994 7.722 1.00 0.00 C ATOM 0 H ALA A 13 7.568 -6.559 6.467 1.00 0.00 H new ATOM 0 HA ALA A 13 6.989 -4.595 8.365 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.423 -4.167 8.284 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.060 -5.909 8.310 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.533 -5.122 6.786 1.00 0.00 H new ATOM 225 N GLU A 14 7.678 -3.417 5.366 1.00 0.00 N ATOM 226 CA GLU A 14 7.596 -2.225 4.530 1.00 0.00 C ATOM 227 C GLU A 14 6.156 -1.727 4.432 1.00 0.00 C ATOM 228 O GLU A 14 5.895 -0.527 4.520 1.00 0.00 O ATOM 229 CB GLU A 14 8.143 -2.517 3.131 1.00 0.00 C ATOM 230 CG GLU A 14 9.631 -2.822 3.112 1.00 0.00 C ATOM 231 CD GLU A 14 10.484 -1.580 3.283 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.975 -0.581 3.832 1.00 0.00 O ATOM 233 OE2 GLU A 14 11.662 -1.608 2.868 1.00 0.00 O ATOM 0 H GLU A 14 7.961 -4.262 4.870 1.00 0.00 H new ATOM 0 HA GLU A 14 8.201 -1.445 4.993 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.602 -3.363 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.948 -1.659 2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.863 -3.530 3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.887 -3.307 2.170 1.00 0.00 H new ATOM 240 N LEU A 15 5.227 -2.658 4.247 1.00 0.00 N ATOM 241 CA LEU A 15 3.813 -2.315 4.135 1.00 0.00 C ATOM 242 C LEU A 15 3.305 -1.674 5.423 1.00 0.00 C ATOM 243 O LEU A 15 2.603 -0.663 5.391 1.00 0.00 O ATOM 244 CB LEU A 15 2.989 -3.564 3.814 1.00 0.00 C ATOM 245 CG LEU A 15 3.339 -4.281 2.509 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.697 -5.659 2.470 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.900 -3.452 1.311 1.00 0.00 C ATOM 0 H LEU A 15 5.427 -3.655 4.171 1.00 0.00 H new ATOM 0 HA LEU A 15 3.702 -1.595 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.103 -4.271 4.636 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.937 -3.282 3.779 1.00 0.00 H new ATOM 0 HG LEU A 15 4.421 -4.405 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.956 -6.155 1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.060 -6.253 3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.614 -5.558 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.157 -3.977 0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.822 -3.297 1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.406 -2.487 1.331 1.00 0.00 H new ATOM 259 N LYS A 16 3.665 -2.268 6.555 1.00 0.00 N ATOM 260 CA LYS A 16 3.249 -1.755 7.855 1.00 0.00 C ATOM 261 C LYS A 16 3.740 -0.325 8.057 1.00 0.00 C ATOM 262 O LYS A 16 3.009 0.526 8.563 1.00 0.00 O ATOM 263 CB LYS A 16 3.782 -2.651 8.975 1.00 0.00 C ATOM 264 CG LYS A 16 2.956 -3.907 9.193 1.00 0.00 C ATOM 265 CD LYS A 16 3.175 -4.485 10.581 1.00 0.00 C ATOM 266 CE LYS A 16 1.972 -5.291 11.046 1.00 0.00 C ATOM 267 NZ LYS A 16 1.961 -6.659 10.460 1.00 0.00 N ATOM 0 H LYS A 16 4.245 -3.106 6.599 1.00 0.00 H new ATOM 0 HA LYS A 16 2.159 -1.755 7.886 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.808 -2.937 8.743 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.812 -2.080 9.903 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.899 -3.677 9.056 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.220 -4.652 8.442 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.060 -5.121 10.576 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.367 -3.677 11.287 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.981 -5.362 12.134 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.056 -4.770 10.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.126 -7.176 10.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.927 -6.592 9.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.823 -7.166 10.746 1.00 0.00 H new ATOM 281 N GLN A 17 4.982 -0.068 7.658 1.00 0.00 N ATOM 282 CA GLN A 17 5.569 1.259 7.795 1.00 0.00 C ATOM 283 C GLN A 17 4.775 2.291 7.001 1.00 0.00 C ATOM 284 O GLN A 17 4.476 3.375 7.500 1.00 0.00 O ATOM 285 CB GLN A 17 7.025 1.247 7.325 1.00 0.00 C ATOM 286 CG GLN A 17 7.818 2.464 7.772 1.00 0.00 C ATOM 287 CD GLN A 17 9.314 2.278 7.608 1.00 0.00 C ATOM 288 OE1 GLN A 17 9.771 1.260 7.088 1.00 0.00 O ATOM 289 NE2 GLN A 17 10.086 3.263 8.052 1.00 0.00 N ATOM 0 H GLN A 17 5.601 -0.762 7.237 1.00 0.00 H new ATOM 0 HA GLN A 17 5.537 1.535 8.849 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.512 0.348 7.702 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.046 1.189 6.237 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.498 3.333 7.196 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.594 2.675 8.818 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.665 4.089 8.477 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.100 3.193 7.968 1.00 0.00 H new ATOM 298 N GLU A 18 4.436 1.945 5.763 1.00 0.00 N ATOM 299 CA GLU A 18 3.676 2.842 4.901 1.00 0.00 C ATOM 300 C GLU A 18 2.321 3.173 5.518 1.00 0.00 C ATOM 301 O GLU A 18 1.881 4.324 5.497 1.00 0.00 O ATOM 302 CB GLU A 18 3.480 2.213 3.520 1.00 0.00 C ATOM 303 CG GLU A 18 4.771 2.053 2.735 1.00 0.00 C ATOM 304 CD GLU A 18 5.553 3.348 2.626 1.00 0.00 C ATOM 305 OE1 GLU A 18 4.920 4.407 2.431 1.00 0.00 O ATOM 306 OE2 GLU A 18 6.796 3.302 2.735 1.00 0.00 O ATOM 0 H GLU A 18 4.676 1.051 5.335 1.00 0.00 H new ATOM 0 HA GLU A 18 4.242 3.767 4.794 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.013 1.235 3.638 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.789 2.829 2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.392 1.297 3.215 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.540 1.687 1.734 1.00 0.00 H new ATOM 313 N CYS A 19 1.664 2.158 6.067 1.00 0.00 N ATOM 314 CA CYS A 19 0.357 2.340 6.690 1.00 0.00 C ATOM 315 C CYS A 19 0.458 3.251 7.908 1.00 0.00 C ATOM 316 O CYS A 19 -0.438 4.054 8.173 1.00 0.00 O ATOM 317 CB CYS A 19 -0.229 0.987 7.097 1.00 0.00 C ATOM 318 SG CYS A 19 -0.493 -0.149 5.715 1.00 0.00 S ATOM 0 H CYS A 19 2.014 1.200 6.094 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.304 2.810 5.961 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.439 0.516 7.818 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.180 1.153 7.604 1.00 0.00 H new ATOM 0 HG CYS A 19 0.628 -0.735 5.415 1.00 0.00 H new ATOM 324 N LEU A 20 1.553 3.121 8.649 1.00 0.00 N ATOM 325 CA LEU A 20 1.771 3.933 9.842 1.00 0.00 C ATOM 326 C LEU A 20 1.882 5.411 9.482 1.00 0.00 C ATOM 327 O LEU A 20 1.317 6.269 10.160 1.00 0.00 O ATOM 328 CB LEU A 20 3.038 3.476 10.568 1.00 0.00 C ATOM 329 CG LEU A 20 3.052 3.680 12.084 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.122 2.813 12.729 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.275 5.147 12.423 1.00 0.00 C ATOM 0 H LEU A 20 2.304 2.461 8.445 1.00 0.00 H new ATOM 0 HA LEU A 20 0.914 3.803 10.502 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.189 2.416 10.362 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.889 4.007 10.142 1.00 0.00 H new ATOM 0 HG LEU A 20 2.082 3.380 12.481 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.117 2.971 13.807 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.918 1.764 12.515 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.099 3.082 12.327 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.282 5.273 13.506 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.231 5.474 12.013 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.472 5.746 11.993 1.00 0.00 H new ATOM 343 N ALA A 21 2.613 5.700 8.410 1.00 0.00 N ATOM 344 CA ALA A 21 2.794 7.074 7.958 1.00 0.00 C ATOM 345 C ALA A 21 1.488 7.655 7.429 1.00 0.00 C ATOM 346 O ALA A 21 1.208 8.841 7.605 1.00 0.00 O ATOM 347 CB ALA A 21 3.875 7.139 6.888 1.00 0.00 C ATOM 0 H ALA A 21 3.089 5.002 7.839 1.00 0.00 H new ATOM 0 HA ALA A 21 3.107 7.673 8.813 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.000 8.171 6.559 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.816 6.772 7.299 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.584 6.520 6.039 1.00 0.00 H new ATOM 353 N ARG A 22 0.691 6.813 6.780 1.00 0.00 N ATOM 354 CA ARG A 22 -0.586 7.244 6.223 1.00 0.00 C ATOM 355 C ARG A 22 -1.638 7.380 7.319 1.00 0.00 C ATOM 356 O ARG A 22 -2.543 8.209 7.225 1.00 0.00 O ATOM 357 CB ARG A 22 -1.065 6.251 5.162 1.00 0.00 C ATOM 358 CG ARG A 22 -0.170 6.191 3.935 1.00 0.00 C ATOM 359 CD ARG A 22 -0.953 5.796 2.693 1.00 0.00 C ATOM 360 NE ARG A 22 -1.512 6.958 2.006 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.774 7.865 1.376 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.547 7.745 1.346 1.00 0.00 N ATOM 363 NH2 ARG A 22 -1.356 8.894 0.774 1.00 0.00 N ATOM 0 H ARG A 22 0.907 5.828 6.627 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.441 8.219 5.759 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.124 5.258 5.607 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.074 6.522 4.852 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.299 7.162 3.777 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.633 5.473 4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.300 5.251 2.011 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.759 5.118 2.973 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.525 7.079 2.010 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.998 6.955 1.807 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.112 8.443 0.862 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.371 8.989 0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.788 9.590 0.291 1.00 0.00 H new ATOM 377 N GLY A 23 -1.513 6.560 8.358 1.00 0.00 N ATOM 378 CA GLY A 23 -2.461 6.606 9.457 1.00 0.00 C ATOM 379 C GLY A 23 -3.543 5.552 9.333 1.00 0.00 C ATOM 380 O GLY A 23 -4.698 5.793 9.686 1.00 0.00 O ATOM 0 H GLY A 23 -0.773 5.865 8.459 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.929 6.467 10.398 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.922 7.593 9.494 1.00 0.00 H new ATOM 384 N LEU A 24 -3.171 4.380 8.829 1.00 0.00 N ATOM 385 CA LEU A 24 -4.119 3.285 8.657 1.00 0.00 C ATOM 386 C LEU A 24 -3.918 2.218 9.729 1.00 0.00 C ATOM 387 O LEU A 24 -2.996 2.304 10.538 1.00 0.00 O ATOM 388 CB LEU A 24 -3.966 2.664 7.268 1.00 0.00 C ATOM 389 CG LEU A 24 -4.128 3.619 6.085 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.566 2.997 4.816 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.592 3.991 5.896 1.00 0.00 C ATOM 0 H LEU A 24 -2.219 4.164 8.532 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.126 3.690 8.757 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.980 2.203 7.205 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.699 1.864 7.167 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.567 4.529 6.298 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.690 3.691 3.985 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.506 2.782 4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.098 2.071 4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.688 4.671 5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.175 3.090 5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.963 4.479 6.798 1.00 0.00 H new ATOM 403 N GLU A 25 -4.788 1.212 9.725 1.00 0.00 N ATOM 404 CA GLU A 25 -4.704 0.127 10.696 1.00 0.00 C ATOM 405 C GLU A 25 -3.734 -0.952 10.224 1.00 0.00 C ATOM 406 O GLU A 25 -3.920 -1.551 9.164 1.00 0.00 O ATOM 407 CB GLU A 25 -6.087 -0.483 10.933 1.00 0.00 C ATOM 408 CG GLU A 25 -6.055 -1.763 11.750 1.00 0.00 C ATOM 409 CD GLU A 25 -7.355 -2.015 12.490 1.00 0.00 C ATOM 410 OE1 GLU A 25 -7.968 -1.036 12.964 1.00 0.00 O ATOM 411 OE2 GLU A 25 -7.758 -3.193 12.594 1.00 0.00 O ATOM 0 H GLU A 25 -5.558 1.126 9.061 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.332 0.541 11.633 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.715 0.248 11.443 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.554 -0.688 9.970 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.847 -2.606 11.090 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.237 -1.711 12.468 1.00 0.00 H new ATOM 418 N THR A 26 -2.695 -1.194 11.018 1.00 0.00 N ATOM 419 CA THR A 26 -1.694 -2.199 10.683 1.00 0.00 C ATOM 420 C THR A 26 -1.980 -3.518 11.391 1.00 0.00 C ATOM 421 O THR A 26 -1.069 -4.171 11.901 1.00 0.00 O ATOM 422 CB THR A 26 -0.277 -1.726 11.055 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.177 -1.543 12.472 1.00 0.00 O ATOM 424 CG2 THR A 26 0.063 -0.424 10.345 1.00 0.00 C ATOM 0 H THR A 26 -2.525 -0.707 11.898 1.00 0.00 H new ATOM 0 HA THR A 26 -1.747 -2.350 9.605 1.00 0.00 H new ATOM 0 HB THR A 26 0.432 -2.491 10.737 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.728 -1.244 12.700 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.069 -0.110 10.623 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.015 -0.575 9.266 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.651 0.346 10.636 1.00 0.00 H new ATOM 432 N LYS A 27 -3.251 -3.906 11.420 1.00 0.00 N ATOM 433 CA LYS A 27 -3.657 -5.149 12.065 1.00 0.00 C ATOM 434 C LYS A 27 -4.235 -6.126 11.046 1.00 0.00 C ATOM 435 O LYS A 27 -5.177 -5.802 10.325 1.00 0.00 O ATOM 436 CB LYS A 27 -4.690 -4.866 13.158 1.00 0.00 C ATOM 437 CG LYS A 27 -4.101 -4.215 14.397 1.00 0.00 C ATOM 438 CD LYS A 27 -5.183 -3.833 15.394 1.00 0.00 C ATOM 439 CE LYS A 27 -4.593 -3.501 16.756 1.00 0.00 C ATOM 440 NZ LYS A 27 -3.709 -2.304 16.701 1.00 0.00 N ATOM 0 H LYS A 27 -4.018 -3.377 11.004 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.774 -5.601 12.516 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.468 -4.219 12.753 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.171 -5.802 13.443 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.396 -4.899 14.868 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.539 -3.326 14.110 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.739 -2.974 15.018 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.893 -4.654 15.494 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.399 -3.324 17.468 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.025 -4.355 17.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.367 -2.081 17.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.898 -2.500 16.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.244 -1.494 16.327 1.00 0.00 H new ATOM 454 N GLY A 28 -3.663 -7.326 10.994 1.00 0.00 N ATOM 455 CA GLY A 28 -4.135 -8.333 10.061 1.00 0.00 C ATOM 456 C GLY A 28 -3.001 -9.028 9.335 1.00 0.00 C ATOM 457 O GLY A 28 -2.000 -9.402 9.948 1.00 0.00 O ATOM 0 H GLY A 28 -2.882 -7.618 11.581 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.726 -9.074 10.599 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.797 -7.866 9.332 1.00 0.00 H new ATOM 461 N ILE A 29 -3.157 -9.204 8.028 1.00 0.00 N ATOM 462 CA ILE A 29 -2.137 -9.860 7.219 1.00 0.00 C ATOM 463 C ILE A 29 -1.640 -8.940 6.109 1.00 0.00 C ATOM 464 O ILE A 29 -2.101 -7.807 5.973 1.00 0.00 O ATOM 465 CB ILE A 29 -2.668 -11.162 6.591 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.747 -10.851 5.552 1.00 0.00 C ATOM 467 CG2 ILE A 29 -3.216 -12.085 7.670 1.00 0.00 C ATOM 468 CD1 ILE A 29 -4.142 -12.046 4.713 1.00 0.00 C ATOM 0 H ILE A 29 -3.980 -8.902 7.506 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.310 -10.099 7.887 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.843 -11.668 6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.631 -10.467 6.062 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.389 -10.058 4.895 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.588 -13.001 7.211 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.423 -12.329 8.377 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.030 -11.587 8.196 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.911 -11.751 3.999 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.270 -12.417 4.175 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.531 -12.832 5.360 1.00 0.00 H new ATOM 480 N LYS A 30 -0.697 -9.436 5.314 1.00 0.00 N ATOM 481 CA LYS A 30 -0.138 -8.662 4.213 1.00 0.00 C ATOM 482 C LYS A 30 -1.244 -8.125 3.309 1.00 0.00 C ATOM 483 O LYS A 30 -1.273 -6.937 2.989 1.00 0.00 O ATOM 484 CB LYS A 30 0.829 -9.522 3.397 1.00 0.00 C ATOM 485 CG LYS A 30 1.861 -8.714 2.629 1.00 0.00 C ATOM 486 CD LYS A 30 2.969 -9.600 2.083 1.00 0.00 C ATOM 487 CE LYS A 30 3.699 -8.931 0.929 1.00 0.00 C ATOM 488 NZ LYS A 30 4.914 -9.692 0.526 1.00 0.00 N ATOM 0 H LYS A 30 -0.304 -10.372 5.413 1.00 0.00 H new ATOM 0 HA LYS A 30 0.405 -7.817 4.635 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.344 -10.210 4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.258 -10.129 2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.375 -8.189 1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.290 -7.955 3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.678 -9.830 2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.547 -10.547 1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.026 -8.843 0.076 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.983 -7.919 1.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.384 -9.204 -0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.568 -9.755 1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.640 -10.650 0.227 1.00 0.00 H new ATOM 502 N GLN A 31 -2.151 -9.007 2.904 1.00 0.00 N ATOM 503 CA GLN A 31 -3.259 -8.620 2.038 1.00 0.00 C ATOM 504 C GLN A 31 -4.062 -7.481 2.657 1.00 0.00 C ATOM 505 O GLN A 31 -4.510 -6.573 1.958 1.00 0.00 O ATOM 506 CB GLN A 31 -4.171 -9.819 1.775 1.00 0.00 C ATOM 507 CG GLN A 31 -4.888 -9.757 0.436 1.00 0.00 C ATOM 508 CD GLN A 31 -6.062 -10.712 0.357 1.00 0.00 C ATOM 509 OE1 GLN A 31 -5.899 -11.926 0.478 1.00 0.00 O ATOM 510 NE2 GLN A 31 -7.256 -10.167 0.153 1.00 0.00 N ATOM 0 H GLN A 31 -2.141 -9.994 3.161 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.844 -8.274 1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.578 -10.732 1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.912 -9.883 2.572 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.240 -8.740 0.264 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.182 -9.989 -0.361 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.345 -9.155 0.058 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.083 -10.760 0.091 1.00 0.00 H new ATOM 519 N ASP A 32 -4.240 -7.537 3.973 1.00 0.00 N ATOM 520 CA ASP A 32 -4.988 -6.509 4.687 1.00 0.00 C ATOM 521 C ASP A 32 -4.294 -5.155 4.576 1.00 0.00 C ATOM 522 O ASP A 32 -4.944 -4.126 4.391 1.00 0.00 O ATOM 523 CB ASP A 32 -5.149 -6.895 6.158 1.00 0.00 C ATOM 524 CG ASP A 32 -6.230 -7.937 6.369 1.00 0.00 C ATOM 525 OD1 ASP A 32 -7.121 -8.051 5.501 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.186 -8.638 7.401 1.00 0.00 O ATOM 0 H ASP A 32 -3.877 -8.283 4.566 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.974 -6.429 4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.201 -7.278 6.536 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.388 -6.005 6.740 1.00 0.00 H new ATOM 531 N LEU A 33 -2.971 -5.164 4.691 1.00 0.00 N ATOM 532 CA LEU A 33 -2.188 -3.936 4.605 1.00 0.00 C ATOM 533 C LEU A 33 -2.254 -3.345 3.201 1.00 0.00 C ATOM 534 O LEU A 33 -2.514 -2.154 3.030 1.00 0.00 O ATOM 535 CB LEU A 33 -0.732 -4.208 4.988 1.00 0.00 C ATOM 536 CG LEU A 33 -0.483 -4.595 6.446 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.860 -5.295 6.591 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.546 -3.367 7.343 1.00 0.00 C ATOM 0 H LEU A 33 -2.418 -6.007 4.844 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.612 -3.215 5.303 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.353 -5.007 4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.146 -3.317 4.764 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.266 -5.287 6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.020 -5.563 7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.868 -6.197 5.980 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.656 -4.627 6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.366 -3.662 8.377 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.215 -2.650 7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.531 -2.908 7.263 1.00 0.00 H new ATOM 550 N ILE A 34 -2.019 -4.186 2.199 1.00 0.00 N ATOM 551 CA ILE A 34 -2.055 -3.747 0.810 1.00 0.00 C ATOM 552 C ILE A 34 -3.451 -3.273 0.419 1.00 0.00 C ATOM 553 O ILE A 34 -3.613 -2.200 -0.163 1.00 0.00 O ATOM 554 CB ILE A 34 -1.622 -4.873 -0.148 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.125 -5.152 0.003 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.955 -4.503 -1.585 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.293 -6.506 -0.526 1.00 0.00 C ATOM 0 H ILE A 34 -1.802 -5.175 2.324 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.354 -2.917 0.724 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.170 -5.780 0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.435 -4.377 -0.521 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.145 -5.083 1.057 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.643 -5.309 -2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.030 -4.349 -1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.431 -3.586 -1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.366 -6.636 -0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.240 -7.288 0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.055 -6.571 -1.588 1.00 0.00 H new ATOM 569 N HIS A 35 -4.457 -4.079 0.745 1.00 0.00 N ATOM 570 CA HIS A 35 -5.840 -3.740 0.431 1.00 0.00 C ATOM 571 C HIS A 35 -6.220 -2.391 1.035 1.00 0.00 C ATOM 572 O HIS A 35 -6.899 -1.585 0.399 1.00 0.00 O ATOM 573 CB HIS A 35 -6.783 -4.827 0.947 1.00 0.00 C ATOM 574 CG HIS A 35 -8.063 -4.926 0.174 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.278 -5.201 0.764 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.311 -4.784 -1.149 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.219 -5.225 -0.163 1.00 0.00 C ATOM 578 NE2 HIS A 35 -9.659 -4.975 -1.333 1.00 0.00 N ATOM 0 H HIS A 35 -4.340 -4.971 1.226 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.934 -3.672 -0.653 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.271 -5.788 0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.014 -4.629 1.994 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.585 -4.562 -1.917 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.268 -5.417 0.007 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.148 -4.931 -2.227 1.00 0.00 H new ATOM 586 N ARG A 36 -5.779 -2.155 2.266 1.00 0.00 N ATOM 587 CA ARG A 36 -6.075 -0.905 2.956 1.00 0.00 C ATOM 588 C ARG A 36 -5.281 0.250 2.353 1.00 0.00 C ATOM 589 O ARG A 36 -5.799 1.357 2.194 1.00 0.00 O ATOM 590 CB ARG A 36 -5.755 -1.033 4.447 1.00 0.00 C ATOM 591 CG ARG A 36 -6.520 -0.052 5.320 1.00 0.00 C ATOM 592 CD ARG A 36 -6.082 -0.141 6.774 1.00 0.00 C ATOM 593 NE ARG A 36 -6.695 -1.274 7.462 1.00 0.00 N ATOM 594 CZ ARG A 36 -6.201 -2.507 7.433 1.00 0.00 C ATOM 595 NH1 ARG A 36 -5.092 -2.764 6.754 1.00 0.00 N ATOM 596 NH2 ARG A 36 -6.817 -3.485 8.084 1.00 0.00 N ATOM 0 H ARG A 36 -5.216 -2.812 2.806 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.138 -0.695 2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.981 -2.049 4.773 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.686 -0.881 4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.363 0.962 4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.588 -0.255 5.248 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.997 -0.233 6.821 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.346 0.782 7.289 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.550 -1.110 7.994 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.616 -2.014 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.715 -3.711 6.733 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.671 -3.291 8.607 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.437 -4.431 8.061 1.00 0.00 H new ATOM 610 N LEU A 37 -4.023 -0.013 2.020 1.00 0.00 N ATOM 611 CA LEU A 37 -3.157 1.004 1.434 1.00 0.00 C ATOM 612 C LEU A 37 -3.684 1.450 0.074 1.00 0.00 C ATOM 613 O LEU A 37 -3.731 2.644 -0.222 1.00 0.00 O ATOM 614 CB LEU A 37 -1.732 0.468 1.291 1.00 0.00 C ATOM 615 CG LEU A 37 -0.972 0.224 2.595 1.00 0.00 C ATOM 616 CD1 LEU A 37 0.068 -0.870 2.411 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.317 1.509 3.079 1.00 0.00 C ATOM 0 H LEU A 37 -3.579 -0.923 2.146 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.149 1.867 2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.772 -0.470 0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.160 1.172 0.687 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.684 -0.105 3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.599 -1.029 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.426 -1.795 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.778 -0.571 1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.219 1.316 4.008 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.382 1.868 2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.083 2.265 3.252 1.00 0.00 H new ATOM 629 N GLN A 38 -4.080 0.483 -0.748 1.00 0.00 N ATOM 630 CA GLN A 38 -4.606 0.777 -2.076 1.00 0.00 C ATOM 631 C GLN A 38 -6.002 1.383 -1.987 1.00 0.00 C ATOM 632 O GLN A 38 -6.313 2.355 -2.675 1.00 0.00 O ATOM 633 CB GLN A 38 -4.641 -0.494 -2.926 1.00 0.00 C ATOM 634 CG GLN A 38 -3.331 -0.786 -3.639 1.00 0.00 C ATOM 635 CD GLN A 38 -3.509 -1.701 -4.835 1.00 0.00 C ATOM 636 OE1 GLN A 38 -3.461 -1.257 -5.983 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.715 -2.986 -4.572 1.00 0.00 N ATOM 0 H GLN A 38 -4.047 -0.510 -0.518 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.945 1.503 -2.549 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -4.894 -1.341 -2.288 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.436 -0.404 -3.667 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.884 0.152 -3.967 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -2.634 -1.243 -2.937 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.747 -3.310 -3.605 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.841 -3.649 -5.337 1.00 0.00 H new ATOM 646 N ALA A 39 -6.841 0.803 -1.135 1.00 0.00 N ATOM 647 CA ALA A 39 -8.204 1.287 -0.955 1.00 0.00 C ATOM 648 C ALA A 39 -8.213 2.720 -0.434 1.00 0.00 C ATOM 649 O ALA A 39 -9.016 3.545 -0.872 1.00 0.00 O ATOM 650 CB ALA A 39 -8.968 0.374 -0.008 1.00 0.00 C ATOM 0 H ALA A 39 -6.600 -0.003 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.698 1.278 -1.927 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -9.984 0.748 0.117 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.000 -0.634 -0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.468 0.353 0.960 1.00 0.00 H new ATOM 656 N TYR A 40 -7.318 3.009 0.504 1.00 0.00 N ATOM 657 CA TYR A 40 -7.226 4.342 1.087 1.00 0.00 C ATOM 658 C TYR A 40 -6.700 5.348 0.067 1.00 0.00 C ATOM 659 O TYR A 40 -7.172 6.484 -0.003 1.00 0.00 O ATOM 660 CB TYR A 40 -6.315 4.322 2.316 1.00 0.00 C ATOM 661 CG TYR A 40 -6.066 5.691 2.907 1.00 0.00 C ATOM 662 CD1 TYR A 40 -7.047 6.339 3.648 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.850 6.338 2.724 1.00 0.00 C ATOM 664 CE1 TYR A 40 -6.825 7.590 4.190 1.00 0.00 C ATOM 665 CE2 TYR A 40 -4.618 7.589 3.264 1.00 0.00 C ATOM 666 CZ TYR A 40 -5.608 8.210 3.995 1.00 0.00 C ATOM 667 OH TYR A 40 -5.382 9.457 4.533 1.00 0.00 O ATOM 0 H TYR A 40 -6.646 2.338 0.877 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.227 4.648 1.390 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.760 3.682 3.078 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.360 3.874 2.042 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.000 5.856 3.803 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.073 5.855 2.150 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -7.599 8.080 4.763 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.666 8.077 3.114 1.00 0.00 H new ATOM 0 HH TYR A 40 -4.476 9.752 4.305 1.00 0.00 H new ATOM 677 N LEU A 41 -5.720 4.922 -0.722 1.00 0.00 N ATOM 678 CA LEU A 41 -5.129 5.784 -1.740 1.00 0.00 C ATOM 679 C LEU A 41 -6.158 6.157 -2.802 1.00 0.00 C ATOM 680 O LEU A 41 -6.304 7.328 -3.154 1.00 0.00 O ATOM 681 CB LEU A 41 -3.934 5.088 -2.394 1.00 0.00 C ATOM 682 CG LEU A 41 -2.644 5.055 -1.574 1.00 0.00 C ATOM 683 CD1 LEU A 41 -1.673 4.034 -2.146 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.005 6.436 -1.530 1.00 0.00 C ATOM 0 H LEU A 41 -5.318 3.986 -0.677 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.788 6.698 -1.254 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.219 4.062 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.725 5.583 -3.342 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.891 4.758 -0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.761 4.025 -1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.131 3.045 -2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.431 4.299 -3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.088 6.394 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.772 6.761 -2.544 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.697 7.143 -1.072 1.00 0.00 H new ATOM 696 N GLU A 42 -6.870 5.155 -3.308 1.00 0.00 N ATOM 697 CA GLU A 42 -7.887 5.380 -4.329 1.00 0.00 C ATOM 698 C GLU A 42 -9.082 6.132 -3.750 1.00 0.00 C ATOM 699 O GLU A 42 -9.653 7.005 -4.402 1.00 0.00 O ATOM 700 CB GLU A 42 -8.348 4.047 -4.923 1.00 0.00 C ATOM 701 CG GLU A 42 -9.191 3.216 -3.971 1.00 0.00 C ATOM 702 CD GLU A 42 -9.759 1.973 -4.629 1.00 0.00 C ATOM 703 OE1 GLU A 42 -9.905 1.973 -5.869 1.00 0.00 O ATOM 704 OE2 GLU A 42 -10.059 1.001 -3.904 1.00 0.00 O ATOM 0 H GLU A 42 -6.762 4.180 -3.028 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.445 5.988 -5.118 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.923 4.242 -5.828 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.473 3.469 -5.219 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.584 2.924 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.009 3.826 -3.589 1.00 0.00 H new ATOM 711 N GLU A 43 -9.453 5.785 -2.521 1.00 0.00 N ATOM 712 CA GLU A 43 -10.581 6.426 -1.856 1.00 0.00 C ATOM 713 C GLU A 43 -10.281 7.895 -1.570 1.00 0.00 C ATOM 714 O GLU A 43 -11.015 8.785 -2.002 1.00 0.00 O ATOM 715 CB GLU A 43 -10.912 5.699 -0.551 1.00 0.00 C ATOM 716 CG GLU A 43 -11.806 4.485 -0.740 1.00 0.00 C ATOM 717 CD GLU A 43 -12.182 3.826 0.573 1.00 0.00 C ATOM 718 OE1 GLU A 43 -11.348 3.071 1.117 1.00 0.00 O ATOM 719 OE2 GLU A 43 -13.308 4.065 1.057 1.00 0.00 O ATOM 0 H GLU A 43 -8.990 5.065 -1.967 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.442 6.372 -2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.983 5.385 -0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -11.400 6.396 0.130 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.713 4.785 -1.264 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.297 3.759 -1.374 1.00 0.00 H new