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= -1.29 K(o=-1.3,f=-3.1!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -126:sc= -0.0036 (180deg=-0.844) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 78:sc= -3.53! 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+ 160:sc= 0.234 (180deg=0.112) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.246 X(o=-0.25,f=-0.034) USER MOD Single : A 38 GLN : amide:sc= -3.34! K(o=-3.3!,f=-1.3) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.080 -2.280 -4.115 1.00 0.00 N ATOM 98 CA LEU A 7 2.896 -2.801 -2.765 1.00 0.00 C ATOM 99 C LEU A 7 3.077 -4.315 -2.735 1.00 0.00 C ATOM 100 O LEU A 7 3.771 -4.851 -1.871 1.00 0.00 O ATOM 101 CB LEU A 7 1.507 -2.432 -2.239 1.00 0.00 C ATOM 102 CG LEU A 7 1.112 -0.960 -2.364 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.392 -0.796 -2.208 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.852 -0.119 -1.334 1.00 0.00 C ATOM 0 HA LEU A 7 3.653 -2.350 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.768 -3.032 -2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.452 -2.715 -1.188 1.00 0.00 H new ATOM 0 HG LEU A 7 1.394 -0.611 -3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.655 0.258 -2.300 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.903 -1.366 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.698 -1.162 -1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.558 0.925 -1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.602 -0.468 -0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.926 -0.211 -1.493 1.00 0.00 H new ATOM 116 N HIS A 8 2.450 -5.000 -3.687 1.00 0.00 N ATOM 117 CA HIS A 8 2.545 -6.453 -3.772 1.00 0.00 C ATOM 118 C HIS A 8 3.982 -6.917 -3.555 1.00 0.00 C ATOM 119 O HIS A 8 4.223 -7.977 -2.976 1.00 0.00 O ATOM 120 CB HIS A 8 2.039 -6.939 -5.130 1.00 0.00 C ATOM 121 CG HIS A 8 3.001 -6.692 -6.251 1.00 0.00 C ATOM 122 ND1 HIS A 8 4.138 -7.446 -6.447 1.00 0.00 N ATOM 123 CD2 HIS A 8 2.989 -5.768 -7.240 1.00 0.00 C ATOM 124 CE1 HIS A 8 4.785 -6.996 -7.508 1.00 0.00 C ATOM 125 NE2 HIS A 8 4.108 -5.978 -8.007 1.00 0.00 N ATOM 0 H HIS A 8 1.871 -4.572 -4.410 1.00 0.00 H new ATOM 0 HA HIS A 8 1.922 -6.880 -2.986 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.831 -8.007 -5.070 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.095 -6.442 -5.356 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.239 -5.007 -7.397 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.710 -7.393 -7.900 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.373 -5.436 -8.829 1.00 0.00 H new ATOM 133 N LYS A 9 4.934 -6.117 -4.023 1.00 0.00 N ATOM 134 CA LYS A 9 6.348 -6.445 -3.880 1.00 0.00 C ATOM 135 C LYS A 9 6.869 -6.020 -2.511 1.00 0.00 C ATOM 136 O LYS A 9 7.659 -6.731 -1.888 1.00 0.00 O ATOM 137 CB LYS A 9 7.164 -5.765 -4.982 1.00 0.00 C ATOM 138 CG LYS A 9 8.593 -5.452 -4.575 1.00 0.00 C ATOM 139 CD LYS A 9 9.531 -5.477 -5.770 1.00 0.00 C ATOM 140 CE LYS A 9 10.940 -5.053 -5.381 1.00 0.00 C ATOM 141 NZ LYS A 9 11.872 -5.097 -6.541 1.00 0.00 N ATOM 0 H LYS A 9 4.752 -5.237 -4.505 1.00 0.00 H new ATOM 0 HA LYS A 9 6.456 -7.526 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.178 -6.409 -5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.667 -4.839 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.631 -4.471 -4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.928 -6.177 -3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.556 -6.481 -6.194 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.151 -4.813 -6.546 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.916 -4.043 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.311 -5.707 -4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.821 -4.801 -6.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.915 -6.066 -6.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.532 -4.454 -7.284 1.00 0.00 H new ATOM 155 N LEU A 10 6.423 -4.858 -2.048 1.00 0.00 N ATOM 156 CA LEU A 10 6.843 -4.339 -0.751 1.00 0.00 C ATOM 157 C LEU A 10 6.700 -5.402 0.334 1.00 0.00 C ATOM 158 O LEU A 10 5.675 -6.079 0.423 1.00 0.00 O ATOM 159 CB LEU A 10 6.020 -3.104 -0.382 1.00 0.00 C ATOM 160 CG LEU A 10 6.291 -1.845 -1.208 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.323 -0.737 -0.825 1.00 0.00 C ATOM 162 CD2 LEU A 10 7.730 -1.386 -1.022 1.00 0.00 C ATOM 0 H LEU A 10 5.770 -4.257 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 10 7.894 -4.059 -0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.963 -3.355 -0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.201 -2.872 0.667 1.00 0.00 H new ATOM 0 HG LEU A 10 6.139 -2.084 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.531 0.150 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.301 -1.067 -1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.442 -0.499 0.232 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.906 -0.489 -1.617 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.908 -1.164 0.030 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.408 -2.175 -1.346 1.00 0.00 H new ATOM 174 N LYS A 11 7.732 -5.543 1.158 1.00 0.00 N ATOM 175 CA LYS A 11 7.722 -6.520 2.239 1.00 0.00 C ATOM 176 C LYS A 11 6.671 -6.162 3.286 1.00 0.00 C ATOM 177 O LYS A 11 6.131 -5.055 3.284 1.00 0.00 O ATOM 178 CB LYS A 11 9.102 -6.602 2.894 1.00 0.00 C ATOM 179 CG LYS A 11 9.348 -5.522 3.933 1.00 0.00 C ATOM 180 CD LYS A 11 10.817 -5.435 4.311 1.00 0.00 C ATOM 181 CE LYS A 11 11.236 -6.602 5.191 1.00 0.00 C ATOM 182 NZ LYS A 11 11.722 -7.757 4.387 1.00 0.00 N ATOM 0 H LYS A 11 8.588 -4.991 1.097 1.00 0.00 H new ATOM 0 HA LYS A 11 7.471 -7.492 1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.214 -7.579 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.867 -6.531 2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.014 -4.560 3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.754 -5.730 4.823 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.426 -5.422 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.004 -4.498 4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.022 -6.278 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.391 -6.916 5.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.193 -8.612 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.578 -7.561 3.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.735 -7.906 4.570 1.00 0.00 H new ATOM 196 N LEU A 12 6.388 -7.104 4.179 1.00 0.00 N ATOM 197 CA LEU A 12 5.403 -6.886 5.233 1.00 0.00 C ATOM 198 C LEU A 12 5.819 -5.731 6.137 1.00 0.00 C ATOM 199 O LEU A 12 5.006 -4.871 6.476 1.00 0.00 O ATOM 200 CB LEU A 12 5.225 -8.160 6.062 1.00 0.00 C ATOM 201 CG LEU A 12 3.984 -8.212 6.954 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.753 -8.569 6.135 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.182 -9.211 8.085 1.00 0.00 C ATOM 0 H LEU A 12 6.826 -8.025 4.194 1.00 0.00 H new ATOM 0 HA LEU A 12 4.454 -6.630 4.762 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.195 -9.011 5.382 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.106 -8.286 6.691 1.00 0.00 H new ATOM 0 HG LEU A 12 3.832 -7.225 7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.880 -8.601 6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.601 -7.817 5.361 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.896 -9.545 5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.289 -9.235 8.710 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.360 -10.202 7.668 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.039 -8.912 8.688 1.00 0.00 H new ATOM 215 N ALA A 13 7.090 -5.716 6.523 1.00 0.00 N ATOM 216 CA ALA A 13 7.615 -4.664 7.385 1.00 0.00 C ATOM 217 C ALA A 13 7.398 -3.288 6.764 1.00 0.00 C ATOM 218 O ALA A 13 7.019 -2.341 7.452 1.00 0.00 O ATOM 219 CB ALA A 13 9.094 -4.895 7.658 1.00 0.00 C ATOM 0 H ALA A 13 7.776 -6.421 6.252 1.00 0.00 H new ATOM 0 HA ALA A 13 7.073 -4.697 8.330 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.473 -4.102 8.303 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.227 -5.858 8.151 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.643 -4.890 6.716 1.00 0.00 H new ATOM 225 N GLU A 14 7.642 -3.186 5.462 1.00 0.00 N ATOM 226 CA GLU A 14 7.474 -1.924 4.750 1.00 0.00 C ATOM 227 C GLU A 14 6.003 -1.519 4.700 1.00 0.00 C ATOM 228 O GLU A 14 5.665 -0.344 4.852 1.00 0.00 O ATOM 229 CB GLU A 14 8.032 -2.035 3.330 1.00 0.00 C ATOM 230 CG GLU A 14 9.551 -2.058 3.273 1.00 0.00 C ATOM 231 CD GLU A 14 10.169 -0.728 3.660 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.981 0.253 2.910 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.840 -0.669 4.711 1.00 0.00 O ATOM 0 H GLU A 14 7.957 -3.961 4.878 1.00 0.00 H new ATOM 0 HA GLU A 14 8.027 -1.156 5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.646 -2.943 2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.667 -1.195 2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.924 -2.836 3.939 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.869 -2.323 2.265 1.00 0.00 H new ATOM 240 N LEU A 15 5.133 -2.500 4.485 1.00 0.00 N ATOM 241 CA LEU A 15 3.698 -2.247 4.414 1.00 0.00 C ATOM 242 C LEU A 15 3.186 -1.646 5.719 1.00 0.00 C ATOM 243 O LEU A 15 2.384 -0.712 5.713 1.00 0.00 O ATOM 244 CB LEU A 15 2.947 -3.543 4.107 1.00 0.00 C ATOM 245 CG LEU A 15 3.147 -4.118 2.704 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.552 -5.515 2.609 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.529 -3.201 1.658 1.00 0.00 C ATOM 0 H LEU A 15 5.396 -3.477 4.357 1.00 0.00 H new ATOM 0 HA LEU A 15 3.519 -1.532 3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.251 -4.297 4.834 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.882 -3.367 4.257 1.00 0.00 H new ATOM 0 HG LEU A 15 4.217 -4.187 2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.704 -5.908 1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.041 -6.169 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.484 -5.471 2.824 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.681 -3.626 0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.461 -3.099 1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.002 -2.220 1.709 1.00 0.00 H new ATOM 259 N LYS A 16 3.655 -2.188 6.838 1.00 0.00 N ATOM 260 CA LYS A 16 3.248 -1.704 8.152 1.00 0.00 C ATOM 261 C LYS A 16 3.731 -0.276 8.380 1.00 0.00 C ATOM 262 O LYS A 16 2.981 0.572 8.863 1.00 0.00 O ATOM 263 CB LYS A 16 3.797 -2.620 9.248 1.00 0.00 C ATOM 264 CG LYS A 16 3.005 -3.905 9.421 1.00 0.00 C ATOM 265 CD LYS A 16 3.355 -4.604 10.724 1.00 0.00 C ATOM 266 CE LYS A 16 2.205 -5.468 11.219 1.00 0.00 C ATOM 267 NZ LYS A 16 2.511 -6.100 12.533 1.00 0.00 N ATOM 0 H LYS A 16 4.318 -2.963 6.861 1.00 0.00 H new ATOM 0 HA LYS A 16 2.159 -1.711 8.192 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.832 -2.870 9.016 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.804 -2.077 10.193 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.938 -3.681 9.402 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.206 -4.573 8.583 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.241 -5.223 10.580 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.605 -3.861 11.481 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.306 -4.859 11.310 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.991 -6.244 10.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.703 -6.680 12.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.354 -6.702 12.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.690 -5.360 13.241 1.00 0.00 H new ATOM 281 N GLN A 17 4.985 -0.016 8.027 1.00 0.00 N ATOM 282 CA GLN A 17 5.567 1.311 8.192 1.00 0.00 C ATOM 283 C GLN A 17 4.808 2.344 7.367 1.00 0.00 C ATOM 284 O GLN A 17 4.519 3.441 7.843 1.00 0.00 O ATOM 285 CB GLN A 17 7.041 1.299 7.786 1.00 0.00 C ATOM 286 CG GLN A 17 7.742 2.630 8.001 1.00 0.00 C ATOM 287 CD GLN A 17 9.118 2.676 7.365 1.00 0.00 C ATOM 288 OE1 GLN A 17 10.111 2.284 7.978 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.183 3.154 6.128 1.00 0.00 N ATOM 0 H GLN A 17 5.618 -0.707 7.625 1.00 0.00 H new ATOM 0 HA GLN A 17 5.490 1.586 9.244 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.560 0.528 8.356 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.117 1.023 6.734 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.128 3.430 7.588 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.834 2.819 9.071 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.334 3.468 5.657 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.082 3.207 5.648 1.00 0.00 H new ATOM 298 N GLU A 18 4.488 1.985 6.127 1.00 0.00 N ATOM 299 CA GLU A 18 3.763 2.883 5.236 1.00 0.00 C ATOM 300 C GLU A 18 2.387 3.220 5.803 1.00 0.00 C ATOM 301 O GLU A 18 1.963 4.376 5.786 1.00 0.00 O ATOM 302 CB GLU A 18 3.615 2.252 3.850 1.00 0.00 C ATOM 303 CG GLU A 18 4.874 2.336 3.004 1.00 0.00 C ATOM 304 CD GLU A 18 5.327 3.764 2.772 1.00 0.00 C ATOM 305 OE1 GLU A 18 4.520 4.565 2.255 1.00 0.00 O ATOM 306 OE2 GLU A 18 6.487 4.082 3.107 1.00 0.00 O ATOM 0 H GLU A 18 4.719 1.080 5.718 1.00 0.00 H new ATOM 0 HA GLU A 18 4.336 3.806 5.148 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.334 1.205 3.965 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.799 2.745 3.321 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.674 1.780 3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.694 1.855 2.042 1.00 0.00 H new ATOM 313 N CYS A 19 1.696 2.203 6.305 1.00 0.00 N ATOM 314 CA CYS A 19 0.367 2.390 6.877 1.00 0.00 C ATOM 315 C CYS A 19 0.421 3.319 8.085 1.00 0.00 C ATOM 316 O CYS A 19 -0.482 4.129 8.300 1.00 0.00 O ATOM 317 CB CYS A 19 -0.231 1.042 7.282 1.00 0.00 C ATOM 318 SG CYS A 19 -0.546 -0.073 5.893 1.00 0.00 S ATOM 0 H CYS A 19 2.033 1.241 6.328 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.267 2.847 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.446 0.552 7.981 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.167 1.217 7.813 1.00 0.00 H new ATOM 0 HG CYS A 19 0.573 -0.610 5.505 1.00 0.00 H new ATOM 324 N LEU A 20 1.484 3.196 8.872 1.00 0.00 N ATOM 325 CA LEU A 20 1.656 4.024 10.061 1.00 0.00 C ATOM 326 C LEU A 20 1.789 5.496 9.685 1.00 0.00 C ATOM 327 O LEU A 20 1.171 6.363 10.301 1.00 0.00 O ATOM 328 CB LEU A 20 2.888 3.573 10.847 1.00 0.00 C ATOM 329 CG LEU A 20 2.850 3.823 12.355 1.00 0.00 C ATOM 330 CD1 LEU A 20 3.878 2.955 13.066 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.091 5.294 12.659 1.00 0.00 C ATOM 0 H LEU A 20 2.240 2.531 8.708 1.00 0.00 H new ATOM 0 HA LEU A 20 0.771 3.907 10.686 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.031 2.505 10.679 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.762 4.080 10.437 1.00 0.00 H new ATOM 0 HG LEU A 20 1.860 3.554 12.723 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.837 3.146 14.138 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.660 1.904 12.876 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.875 3.192 12.693 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.060 5.453 13.737 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.068 5.589 12.276 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.318 5.896 12.182 1.00 0.00 H new ATOM 343 N ALA A 21 2.599 5.771 8.667 1.00 0.00 N ATOM 344 CA ALA A 21 2.810 7.137 8.206 1.00 0.00 C ATOM 345 C ALA A 21 1.541 7.708 7.582 1.00 0.00 C ATOM 346 O ALA A 21 1.226 8.885 7.760 1.00 0.00 O ATOM 347 CB ALA A 21 3.959 7.186 7.210 1.00 0.00 C ATOM 0 H ALA A 21 3.120 5.065 8.146 1.00 0.00 H new ATOM 0 HA ALA A 21 3.066 7.751 9.070 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.106 8.212 6.874 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.870 6.827 7.688 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.725 6.554 6.354 1.00 0.00 H new ATOM 353 N ARG A 22 0.817 6.867 6.850 1.00 0.00 N ATOM 354 CA ARG A 22 -0.416 7.290 6.198 1.00 0.00 C ATOM 355 C ARG A 22 -1.529 7.496 7.222 1.00 0.00 C ATOM 356 O ARG A 22 -2.383 8.366 7.058 1.00 0.00 O ATOM 357 CB ARG A 22 -0.850 6.253 5.160 1.00 0.00 C ATOM 358 CG ARG A 22 0.079 6.169 3.960 1.00 0.00 C ATOM 359 CD ARG A 22 -0.643 5.631 2.734 1.00 0.00 C ATOM 360 NE ARG A 22 -1.252 6.699 1.945 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.555 7.661 1.349 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.766 7.688 1.452 1.00 0.00 N ATOM 363 NH2 ARG A 22 -1.181 8.598 0.648 1.00 0.00 N ATOM 0 H ARG A 22 1.063 5.890 6.694 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.226 8.239 5.697 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.904 5.274 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.855 6.495 4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.483 7.157 3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.925 5.524 4.198 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.061 5.077 2.113 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.414 4.927 3.047 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.267 6.707 1.846 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.250 6.969 1.990 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.298 8.427 0.993 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.198 8.580 0.566 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.646 9.336 0.191 1.00 0.00 H new ATOM 377 N GLY A 23 -1.512 6.689 8.278 1.00 0.00 N ATOM 378 CA GLY A 23 -2.524 6.799 9.312 1.00 0.00 C ATOM 379 C GLY A 23 -3.621 5.764 9.162 1.00 0.00 C ATOM 380 O GLY A 23 -4.797 6.058 9.379 1.00 0.00 O ATOM 0 H GLY A 23 -0.815 5.961 8.436 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.054 6.687 10.289 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.963 7.796 9.282 1.00 0.00 H new ATOM 384 N LEU A 24 -3.238 4.548 8.789 1.00 0.00 N ATOM 385 CA LEU A 24 -4.198 3.465 8.608 1.00 0.00 C ATOM 386 C LEU A 24 -4.009 2.386 9.669 1.00 0.00 C ATOM 387 O LEU A 24 -3.139 2.498 10.532 1.00 0.00 O ATOM 388 CB LEU A 24 -4.051 2.855 7.213 1.00 0.00 C ATOM 389 CG LEU A 24 -4.290 3.803 6.037 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.984 3.107 4.720 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.722 4.318 6.050 1.00 0.00 C ATOM 0 H LEU A 24 -2.269 4.287 8.606 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.200 3.880 8.713 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.046 2.443 7.123 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.747 2.020 7.128 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.618 4.655 6.139 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.160 3.797 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.942 2.788 4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.631 2.237 4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.874 4.991 5.206 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.412 3.477 5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.907 4.855 6.980 1.00 0.00 H new ATOM 403 N GLU A 25 -4.828 1.342 9.597 1.00 0.00 N ATOM 404 CA GLU A 25 -4.749 0.242 10.552 1.00 0.00 C ATOM 405 C GLU A 25 -3.704 -0.781 10.118 1.00 0.00 C ATOM 406 O GLU A 25 -3.808 -1.376 9.044 1.00 0.00 O ATOM 407 CB GLU A 25 -6.113 -0.436 10.697 1.00 0.00 C ATOM 408 CG GLU A 25 -6.348 -1.044 12.069 1.00 0.00 C ATOM 409 CD GLU A 25 -7.757 -1.579 12.238 1.00 0.00 C ATOM 410 OE1 GLU A 25 -8.271 -2.204 11.286 1.00 0.00 O ATOM 411 OE2 GLU A 25 -8.345 -1.372 13.319 1.00 0.00 O ATOM 0 H GLU A 25 -5.553 1.234 8.888 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.451 0.653 11.517 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.896 0.295 10.494 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.203 -1.217 9.942 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.635 -1.852 12.231 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.155 -0.291 12.833 1.00 0.00 H new ATOM 418 N THR A 26 -2.695 -0.982 10.960 1.00 0.00 N ATOM 419 CA THR A 26 -1.630 -1.931 10.664 1.00 0.00 C ATOM 420 C THR A 26 -1.983 -3.328 11.163 1.00 0.00 C ATOM 421 O THR A 26 -1.124 -4.058 11.657 1.00 0.00 O ATOM 422 CB THR A 26 -0.296 -1.494 11.299 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.415 -1.475 12.726 1.00 0.00 O ATOM 424 CG2 THR A 26 0.115 -0.117 10.801 1.00 0.00 C ATOM 0 H THR A 26 -2.594 -0.500 11.853 1.00 0.00 H new ATOM 0 HA THR A 26 -1.519 -1.953 9.580 1.00 0.00 H new ATOM 0 HB THR A 26 0.471 -2.212 11.009 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.438 -1.198 13.122 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.060 0.170 11.263 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.234 -0.142 9.718 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.654 0.610 11.065 1.00 0.00 H new ATOM 432 N LYS A 27 -3.254 -3.694 11.031 1.00 0.00 N ATOM 433 CA LYS A 27 -3.722 -5.004 11.466 1.00 0.00 C ATOM 434 C LYS A 27 -4.064 -5.885 10.269 1.00 0.00 C ATOM 435 O LYS A 27 -4.616 -5.413 9.276 1.00 0.00 O ATOM 436 CB LYS A 27 -4.947 -4.856 12.371 1.00 0.00 C ATOM 437 CG LYS A 27 -6.146 -4.237 11.674 1.00 0.00 C ATOM 438 CD LYS A 27 -7.027 -5.296 11.032 1.00 0.00 C ATOM 439 CE LYS A 27 -7.822 -6.066 12.074 1.00 0.00 C ATOM 440 NZ LYS A 27 -9.087 -5.368 12.434 1.00 0.00 N ATOM 0 H LYS A 27 -3.978 -3.101 10.626 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.919 -5.481 12.028 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.226 -5.838 12.754 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.681 -4.242 13.232 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.730 -3.664 12.394 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.803 -3.537 10.912 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.711 -4.823 10.327 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.408 -5.988 10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.052 -7.061 11.693 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.214 -6.200 12.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.600 -5.925 13.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.867 -4.428 12.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.679 -5.263 11.585 1.00 0.00 H new ATOM 454 N GLY A 28 -3.733 -7.169 10.370 1.00 0.00 N ATOM 455 CA GLY A 28 -4.014 -8.095 9.289 1.00 0.00 C ATOM 456 C GLY A 28 -2.753 -8.621 8.633 1.00 0.00 C ATOM 457 O GLY A 28 -1.645 -8.230 9.001 1.00 0.00 O ATOM 0 H GLY A 28 -3.275 -7.584 11.181 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.596 -8.932 9.674 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.629 -7.597 8.539 1.00 0.00 H new ATOM 461 N ILE A 29 -2.921 -9.511 7.660 1.00 0.00 N ATOM 462 CA ILE A 29 -1.786 -10.091 6.952 1.00 0.00 C ATOM 463 C ILE A 29 -1.336 -9.192 5.805 1.00 0.00 C ATOM 464 O ILE A 29 -1.928 -8.142 5.555 1.00 0.00 O ATOM 465 CB ILE A 29 -2.124 -11.486 6.395 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.280 -11.394 5.396 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.471 -12.439 7.528 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.493 -12.662 4.599 1.00 0.00 C ATOM 0 H ILE A 29 -3.831 -9.846 7.344 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.976 -10.184 7.676 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.249 -11.875 5.875 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.197 -11.155 5.935 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.090 -10.570 4.708 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.708 -13.421 7.118 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.621 -12.524 8.205 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.333 -12.056 8.074 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.328 -12.524 3.912 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.591 -12.891 4.032 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.714 -13.486 5.278 1.00 0.00 H new ATOM 480 N LYS A 30 -0.286 -9.613 5.109 1.00 0.00 N ATOM 481 CA LYS A 30 0.243 -8.849 3.985 1.00 0.00 C ATOM 482 C LYS A 30 -0.885 -8.355 3.084 1.00 0.00 C ATOM 483 O LYS A 30 -0.952 -7.172 2.751 1.00 0.00 O ATOM 484 CB LYS A 30 1.220 -9.705 3.175 1.00 0.00 C ATOM 485 CG LYS A 30 2.239 -8.891 2.396 1.00 0.00 C ATOM 486 CD LYS A 30 3.108 -9.778 1.520 1.00 0.00 C ATOM 487 CE LYS A 30 3.669 -9.010 0.333 1.00 0.00 C ATOM 488 NZ LYS A 30 4.520 -9.873 -0.533 1.00 0.00 N ATOM 0 H LYS A 30 0.216 -10.479 5.303 1.00 0.00 H new ATOM 0 HA LYS A 30 0.772 -7.983 4.383 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.746 -10.379 3.851 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.656 -10.327 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.723 -8.158 1.775 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.869 -8.334 3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.928 -10.185 2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.522 -10.625 1.163 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.848 -8.601 -0.256 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.256 -8.164 0.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.604 -9.443 -1.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.465 -9.966 -0.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.086 -10.814 -0.619 1.00 0.00 H new ATOM 502 N GLN A 31 -1.768 -9.269 2.694 1.00 0.00 N ATOM 503 CA GLN A 31 -2.892 -8.925 1.832 1.00 0.00 C ATOM 504 C GLN A 31 -3.788 -7.884 2.496 1.00 0.00 C ATOM 505 O GLN A 31 -4.302 -6.981 1.835 1.00 0.00 O ATOM 506 CB GLN A 31 -3.707 -10.176 1.496 1.00 0.00 C ATOM 507 CG GLN A 31 -4.790 -9.936 0.458 1.00 0.00 C ATOM 508 CD GLN A 31 -5.628 -11.171 0.192 1.00 0.00 C ATOM 509 OE1 GLN A 31 -5.470 -11.833 -0.834 1.00 0.00 O ATOM 510 NE2 GLN A 31 -6.526 -11.488 1.118 1.00 0.00 N ATOM 0 H GLN A 31 -1.726 -10.252 2.961 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.494 -8.501 0.910 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.033 -10.952 1.133 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.167 -10.555 2.408 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.438 -9.127 0.795 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.329 -9.607 -0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.623 -10.911 1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.119 -12.309 0.994 1.00 0.00 H new ATOM 519 N ASP A 32 -3.970 -8.016 3.805 1.00 0.00 N ATOM 520 CA ASP A 32 -4.804 -7.086 4.558 1.00 0.00 C ATOM 521 C ASP A 32 -4.207 -5.682 4.537 1.00 0.00 C ATOM 522 O ASP A 32 -4.920 -4.696 4.345 1.00 0.00 O ATOM 523 CB ASP A 32 -4.961 -7.564 6.003 1.00 0.00 C ATOM 524 CG ASP A 32 -5.950 -8.707 6.129 1.00 0.00 C ATOM 525 OD1 ASP A 32 -5.845 -9.672 5.344 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.827 -8.636 7.014 1.00 0.00 O ATOM 0 H ASP A 32 -3.552 -8.757 4.367 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.786 -7.052 4.085 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.991 -7.882 6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.291 -6.731 6.625 1.00 0.00 H new ATOM 531 N LEU A 33 -2.897 -5.598 4.736 1.00 0.00 N ATOM 532 CA LEU A 33 -2.204 -4.314 4.740 1.00 0.00 C ATOM 533 C LEU A 33 -2.281 -3.649 3.370 1.00 0.00 C ATOM 534 O LEU A 33 -2.538 -2.450 3.265 1.00 0.00 O ATOM 535 CB LEU A 33 -0.741 -4.504 5.146 1.00 0.00 C ATOM 536 CG LEU A 33 -0.475 -4.659 6.644 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.877 -5.313 6.881 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.545 -3.308 7.341 1.00 0.00 C ATOM 0 H LEU A 33 -2.293 -6.404 4.897 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.695 -3.666 5.466 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.355 -5.386 4.636 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.170 -3.650 4.782 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.247 -5.303 7.066 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.049 -5.415 7.952 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.891 -6.299 6.416 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.662 -4.695 6.445 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.353 -3.438 8.406 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.204 -2.640 6.916 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.536 -2.877 7.201 1.00 0.00 H new ATOM 550 N ILE A 34 -2.058 -4.436 2.323 1.00 0.00 N ATOM 551 CA ILE A 34 -2.106 -3.924 0.959 1.00 0.00 C ATOM 552 C ILE A 34 -3.519 -3.489 0.584 1.00 0.00 C ATOM 553 O ILE A 34 -3.719 -2.417 0.012 1.00 0.00 O ATOM 554 CB ILE A 34 -1.619 -4.976 -0.055 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.127 -5.251 0.139 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.897 -4.510 -1.476 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.327 -6.567 -0.453 1.00 0.00 C ATOM 0 H ILE A 34 -1.842 -5.430 2.393 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.441 -3.061 0.923 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.165 -5.904 0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.445 -4.441 -0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.100 -5.244 1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.547 -5.264 -2.181 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.969 -4.360 -1.607 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.375 -3.571 -1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.395 -6.695 -0.278 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.219 -7.385 0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.132 -6.570 -1.525 1.00 0.00 H new ATOM 569 N HIS A 35 -4.497 -4.327 0.913 1.00 0.00 N ATOM 570 CA HIS A 35 -5.893 -4.028 0.613 1.00 0.00 C ATOM 571 C HIS A 35 -6.304 -2.690 1.220 1.00 0.00 C ATOM 572 O HIS A 35 -7.015 -1.905 0.593 1.00 0.00 O ATOM 573 CB HIS A 35 -6.799 -5.141 1.139 1.00 0.00 C ATOM 574 CG HIS A 35 -8.059 -5.312 0.348 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.252 -5.715 0.910 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.308 -5.131 -0.970 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.180 -5.776 -0.028 1.00 0.00 C ATOM 578 NE2 HIS A 35 -9.633 -5.425 -1.179 1.00 0.00 N ATOM 0 H HIS A 35 -4.349 -5.218 1.387 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.001 -3.964 -0.470 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.247 -6.081 1.134 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.057 -4.928 2.176 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.597 -4.814 -1.718 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.210 -6.064 0.120 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.116 -5.380 -2.076 1.00 0.00 H new ATOM 586 N ARG A 36 -5.853 -2.438 2.445 1.00 0.00 N ATOM 587 CA ARG A 36 -6.177 -1.196 3.137 1.00 0.00 C ATOM 588 C ARG A 36 -5.454 -0.014 2.499 1.00 0.00 C ATOM 589 O ARG A 36 -6.025 1.066 2.342 1.00 0.00 O ATOM 590 CB ARG A 36 -5.801 -1.300 4.616 1.00 0.00 C ATOM 591 CG ARG A 36 -6.665 -0.441 5.526 1.00 0.00 C ATOM 592 CD ARG A 36 -6.331 -0.673 6.992 1.00 0.00 C ATOM 593 NE ARG A 36 -7.488 -0.456 7.857 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.580 -1.212 7.826 1.00 0.00 C ATOM 595 NH1 ARG A 36 -8.663 -2.228 6.979 1.00 0.00 N ATOM 596 NH2 ARG A 36 -9.591 -0.952 8.645 1.00 0.00 N ATOM 0 H ARG A 36 -5.263 -3.077 2.978 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.251 -1.031 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.880 -2.341 4.930 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.758 -1.009 4.738 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.520 0.611 5.281 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.717 -0.667 5.351 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.965 -1.691 7.124 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.524 -0.004 7.291 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.456 0.318 8.521 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.887 -2.431 6.349 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.503 -2.807 6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.530 -0.171 9.299 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.429 -1.533 8.621 1.00 0.00 H new ATOM 610 N LEU A 37 -4.194 -0.225 2.134 1.00 0.00 N ATOM 611 CA LEU A 37 -3.392 0.824 1.513 1.00 0.00 C ATOM 612 C LEU A 37 -3.988 1.245 0.174 1.00 0.00 C ATOM 613 O LEU A 37 -3.987 2.426 -0.172 1.00 0.00 O ATOM 614 CB LEU A 37 -1.953 0.343 1.315 1.00 0.00 C ATOM 615 CG LEU A 37 -1.148 0.092 2.590 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.020 -0.893 2.325 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.597 1.401 3.139 1.00 0.00 C ATOM 0 H LEU A 37 -3.706 -1.112 2.257 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.392 1.688 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.976 -0.580 0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.423 1.082 0.714 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.813 -0.342 3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.542 -1.059 3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.437 -1.839 1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.645 -0.488 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.027 1.203 4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.053 1.863 2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.422 2.075 3.368 1.00 0.00 H new ATOM 629 N GLN A 38 -4.498 0.271 -0.573 1.00 0.00 N ATOM 630 CA GLN A 38 -5.099 0.542 -1.874 1.00 0.00 C ATOM 631 C GLN A 38 -6.418 1.291 -1.718 1.00 0.00 C ATOM 632 O GLN A 38 -6.665 2.282 -2.405 1.00 0.00 O ATOM 633 CB GLN A 38 -5.328 -0.765 -2.635 1.00 0.00 C ATOM 634 CG GLN A 38 -4.114 -1.230 -3.423 1.00 0.00 C ATOM 635 CD GLN A 38 -4.301 -2.610 -4.023 1.00 0.00 C ATOM 636 OE1 GLN A 38 -4.455 -2.756 -5.236 1.00 0.00 O ATOM 637 NE2 GLN A 38 -4.288 -3.631 -3.175 1.00 0.00 N ATOM 0 H GLN A 38 -4.507 -0.712 -0.300 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.411 1.169 -2.441 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.611 -1.544 -1.927 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.167 -0.636 -3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.908 -0.516 -4.221 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.242 -1.237 -2.769 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -4.157 -3.464 -2.177 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.409 -4.583 -3.521 1.00 0.00 H new ATOM 646 N ALA A 39 -7.263 0.810 -0.812 1.00 0.00 N ATOM 647 CA ALA A 39 -8.556 1.435 -0.565 1.00 0.00 C ATOM 648 C ALA A 39 -8.392 2.897 -0.162 1.00 0.00 C ATOM 649 O ALA A 39 -9.104 3.771 -0.657 1.00 0.00 O ATOM 650 CB ALA A 39 -9.315 0.672 0.510 1.00 0.00 C ATOM 0 H ALA A 39 -7.075 -0.011 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.129 1.403 -1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.279 1.150 0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.474 -0.356 0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.737 0.674 1.434 1.00 0.00 H new ATOM 656 N TYR A 40 -7.450 3.155 0.738 1.00 0.00 N ATOM 657 CA TYR A 40 -7.195 4.511 1.210 1.00 0.00 C ATOM 658 C TYR A 40 -6.610 5.374 0.096 1.00 0.00 C ATOM 659 O TYR A 40 -6.954 6.549 -0.042 1.00 0.00 O ATOM 660 CB TYR A 40 -6.241 4.486 2.405 1.00 0.00 C ATOM 661 CG TYR A 40 -5.840 5.862 2.888 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.692 6.615 3.687 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.610 6.409 2.545 1.00 0.00 C ATOM 664 CE1 TYR A 40 -6.331 7.872 4.131 1.00 0.00 C ATOM 665 CE2 TYR A 40 -4.239 7.665 2.985 1.00 0.00 C ATOM 666 CZ TYR A 40 -5.103 8.393 3.777 1.00 0.00 C ATOM 667 OH TYR A 40 -4.738 9.645 4.217 1.00 0.00 O ATOM 0 H TYR A 40 -6.850 2.443 1.155 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.145 4.945 1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.713 3.945 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.344 3.930 2.132 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.654 6.210 3.966 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.932 5.843 1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -7.005 8.444 4.751 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.278 8.075 2.711 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.844 9.862 3.880 1.00 0.00 H new ATOM 677 N LEU A 41 -5.724 4.783 -0.698 1.00 0.00 N ATOM 678 CA LEU A 41 -5.090 5.495 -1.802 1.00 0.00 C ATOM 679 C LEU A 41 -6.119 5.893 -2.856 1.00 0.00 C ATOM 680 O LEU A 41 -6.150 7.038 -3.304 1.00 0.00 O ATOM 681 CB LEU A 41 -4.002 4.628 -2.437 1.00 0.00 C ATOM 682 CG LEU A 41 -2.682 4.539 -1.670 1.00 0.00 C ATOM 683 CD1 LEU A 41 -1.810 3.428 -2.235 1.00 0.00 C ATOM 684 CD2 LEU A 41 -1.948 5.871 -1.715 1.00 0.00 C ATOM 0 H LEU A 41 -5.428 3.812 -0.598 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.636 6.402 -1.403 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.396 3.619 -2.561 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.794 5.014 -3.435 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.904 4.305 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.875 3.380 -1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.333 2.476 -2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.596 3.631 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.011 5.789 -1.164 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.738 6.136 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.569 6.644 -1.262 1.00 0.00 H new ATOM 696 N GLU A 42 -6.959 4.939 -3.245 1.00 0.00 N ATOM 697 CA GLU A 42 -7.990 5.191 -4.245 1.00 0.00 C ATOM 698 C GLU A 42 -8.989 6.231 -3.746 1.00 0.00 C ATOM 699 O GLU A 42 -9.465 7.067 -4.513 1.00 0.00 O ATOM 700 CB GLU A 42 -8.720 3.893 -4.595 1.00 0.00 C ATOM 701 CG GLU A 42 -9.474 3.284 -3.425 1.00 0.00 C ATOM 702 CD GLU A 42 -10.316 2.090 -3.831 1.00 0.00 C ATOM 703 OE1 GLU A 42 -9.745 0.991 -3.995 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.544 2.254 -3.985 1.00 0.00 O ATOM 0 H GLU A 42 -6.946 3.985 -2.883 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.505 5.579 -5.141 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.421 4.088 -5.406 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.996 3.168 -4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.762 2.978 -2.659 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.117 4.042 -2.978 1.00 0.00 H new ATOM 711 N GLU A 43 -9.302 6.171 -2.455 1.00 0.00 N ATOM 712 CA GLU A 43 -10.245 7.107 -1.855 1.00 0.00 C ATOM 713 C GLU A 43 -9.642 8.506 -1.765 1.00 0.00 C ATOM 714 O GLU A 43 -10.253 9.486 -2.193 1.00 0.00 O ATOM 715 CB GLU A 43 -10.656 6.627 -0.461 1.00 0.00 C ATOM 716 CG GLU A 43 -11.471 7.646 0.318 1.00 0.00 C ATOM 717 CD GLU A 43 -12.961 7.514 0.069 1.00 0.00 C ATOM 718 OE1 GLU A 43 -13.544 6.490 0.482 1.00 0.00 O ATOM 719 OE2 GLU A 43 -13.544 8.436 -0.540 1.00 0.00 O ATOM 0 H GLU A 43 -8.917 5.485 -1.806 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.128 7.151 -2.492 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.235 5.709 -0.558 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.760 6.380 0.108 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.272 7.527 1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.148 8.650 0.044 1.00 0.00 H new