USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 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= -2.13 K(o=-2.1,f=-4.9!) USER MOD Single : A 9 LYS NZ :NH3+ -129:sc= -1.18 (180deg=-3.34!) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= -1.46 (180deg=-2.92!) 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 -150:sc= -0.0354 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+ 156:sc= 1.16 (180deg=0.153) USER MOD Single : A 31 GLN : amide:sc= -0.0108 K(o=-0.011,f=-2.1!) USER MOD Single : A 35 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.039) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.374 -2.805 -4.583 1.00 0.00 N ATOM 98 CA LEU A 7 2.884 -3.024 -3.227 1.00 0.00 C ATOM 99 C LEU A 7 3.165 -4.452 -2.770 1.00 0.00 C ATOM 100 O LEU A 7 3.751 -4.671 -1.709 1.00 0.00 O ATOM 101 CB LEU A 7 1.383 -2.739 -3.153 1.00 0.00 C ATOM 102 CG LEU A 7 0.955 -1.306 -3.472 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.561 -1.199 -3.517 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.529 -0.338 -2.447 1.00 0.00 C ATOM 0 HA LEU A 7 3.411 -2.339 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.872 -3.411 -3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.036 -2.986 -2.150 1.00 0.00 H new ATOM 0 HG LEU A 7 1.347 -1.040 -4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.847 -0.172 -3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.950 -1.864 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.975 -1.484 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.215 0.677 -2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.167 -0.603 -1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.617 -0.394 -2.463 1.00 0.00 H new ATOM 116 N HIS A 8 2.745 -5.420 -3.578 1.00 0.00 N ATOM 117 CA HIS A 8 2.955 -6.827 -3.258 1.00 0.00 C ATOM 118 C HIS A 8 4.425 -7.103 -2.956 1.00 0.00 C ATOM 119 O HIS A 8 4.756 -7.724 -1.946 1.00 0.00 O ATOM 120 CB HIS A 8 2.486 -7.710 -4.415 1.00 0.00 C ATOM 121 CG HIS A 8 2.859 -7.178 -5.764 1.00 0.00 C ATOM 122 ND1 HIS A 8 4.119 -7.317 -6.307 1.00 0.00 N ATOM 123 CD2 HIS A 8 2.128 -6.503 -6.683 1.00 0.00 C ATOM 124 CE1 HIS A 8 4.148 -6.750 -7.500 1.00 0.00 C ATOM 125 NE2 HIS A 8 2.952 -6.249 -7.752 1.00 0.00 N ATOM 0 H HIS A 8 2.257 -5.256 -4.459 1.00 0.00 H new ATOM 0 HA HIS A 8 2.370 -7.063 -2.369 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.911 -8.706 -4.296 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.403 -7.818 -4.363 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.090 -6.218 -6.592 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.004 -6.704 -8.157 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.684 -5.754 -8.603 1.00 0.00 H new ATOM 133 N LYS A 9 5.302 -6.638 -3.838 1.00 0.00 N ATOM 134 CA LYS A 9 6.737 -6.833 -3.666 1.00 0.00 C ATOM 135 C LYS A 9 7.187 -6.377 -2.282 1.00 0.00 C ATOM 136 O LYS A 9 7.870 -7.111 -1.566 1.00 0.00 O ATOM 137 CB LYS A 9 7.509 -6.067 -4.743 1.00 0.00 C ATOM 138 CG LYS A 9 7.462 -6.726 -6.110 1.00 0.00 C ATOM 139 CD LYS A 9 8.516 -6.152 -7.043 1.00 0.00 C ATOM 140 CE LYS A 9 9.915 -6.594 -6.642 1.00 0.00 C ATOM 141 NZ LYS A 9 10.530 -5.661 -5.658 1.00 0.00 N ATOM 0 H LYS A 9 5.045 -6.123 -4.680 1.00 0.00 H new ATOM 0 HA LYS A 9 6.948 -7.898 -3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.103 -5.058 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.549 -5.969 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.616 -7.800 -6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.473 -6.588 -6.548 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.311 -6.471 -8.065 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.460 -5.064 -7.031 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.871 -7.596 -6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.545 -6.654 -7.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.476 -5.382 -5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.933 -4.815 -5.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.611 -6.134 -4.735 1.00 0.00 H new ATOM 155 N LEU A 10 6.798 -5.162 -1.909 1.00 0.00 N ATOM 156 CA LEU A 10 7.160 -4.609 -0.609 1.00 0.00 C ATOM 157 C LEU A 10 6.943 -5.635 0.499 1.00 0.00 C ATOM 158 O LEU A 10 5.884 -6.255 0.588 1.00 0.00 O ATOM 159 CB LEU A 10 6.338 -3.351 -0.322 1.00 0.00 C ATOM 160 CG LEU A 10 6.758 -2.088 -1.076 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.756 -0.969 -0.842 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.154 -1.654 -0.653 1.00 0.00 C ATOM 0 H LEU A 10 6.232 -4.542 -2.488 1.00 0.00 H new ATOM 0 HA LEU A 10 8.218 -4.347 -0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.295 -3.561 -0.558 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.387 -3.145 0.747 1.00 0.00 H new ATOM 0 HG LEU A 10 6.777 -2.314 -2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.071 -0.079 -1.386 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.773 -1.281 -1.195 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.704 -0.744 0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.436 -0.754 -1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.162 -1.446 0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.865 -2.450 -0.873 1.00 0.00 H new ATOM 174 N LYS A 11 7.954 -5.807 1.344 1.00 0.00 N ATOM 175 CA LYS A 11 7.875 -6.755 2.449 1.00 0.00 C ATOM 176 C LYS A 11 6.853 -6.298 3.485 1.00 0.00 C ATOM 177 O LYS A 11 6.311 -5.196 3.394 1.00 0.00 O ATOM 178 CB LYS A 11 9.247 -6.918 3.108 1.00 0.00 C ATOM 179 CG LYS A 11 10.258 -7.640 2.235 1.00 0.00 C ATOM 180 CD LYS A 11 10.211 -9.143 2.454 1.00 0.00 C ATOM 181 CE LYS A 11 11.007 -9.552 3.684 1.00 0.00 C ATOM 182 NZ LYS A 11 10.266 -9.266 4.944 1.00 0.00 N ATOM 0 H LYS A 11 8.838 -5.302 1.285 1.00 0.00 H new ATOM 0 HA LYS A 11 7.555 -7.717 2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.638 -5.933 3.363 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.129 -7.466 4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.059 -7.418 1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.260 -7.270 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.175 -9.463 2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.608 -9.652 1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.236 -10.616 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.959 -9.021 3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.612 -9.891 5.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.417 -8.274 5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.250 -9.433 4.795 1.00 0.00 H new ATOM 196 N LEU A 12 6.594 -7.151 4.470 1.00 0.00 N ATOM 197 CA LEU A 12 5.637 -6.835 5.525 1.00 0.00 C ATOM 198 C LEU A 12 6.046 -5.567 6.268 1.00 0.00 C ATOM 199 O LEU A 12 5.216 -4.700 6.540 1.00 0.00 O ATOM 200 CB LEU A 12 5.527 -8.002 6.508 1.00 0.00 C ATOM 201 CG LEU A 12 4.223 -8.091 7.301 1.00 0.00 C ATOM 202 CD1 LEU A 12 3.146 -8.785 6.481 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.447 -8.821 8.617 1.00 0.00 C ATOM 0 H LEU A 12 7.033 -8.067 4.560 1.00 0.00 H new ATOM 0 HA LEU A 12 4.665 -6.666 5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.656 -8.931 5.953 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.355 -7.935 7.214 1.00 0.00 H new ATOM 0 HG LEU A 12 3.886 -7.079 7.523 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.225 -8.839 7.062 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.965 -8.221 5.566 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.475 -9.793 6.227 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.508 -8.875 9.168 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.808 -9.830 8.417 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.186 -8.282 9.211 1.00 0.00 H new ATOM 215 N ALA A 13 7.331 -5.465 6.591 1.00 0.00 N ATOM 216 CA ALA A 13 7.851 -4.301 7.299 1.00 0.00 C ATOM 217 C ALA A 13 7.583 -3.019 6.517 1.00 0.00 C ATOM 218 O ALA A 13 7.194 -2.002 7.090 1.00 0.00 O ATOM 219 CB ALA A 13 9.341 -4.462 7.557 1.00 0.00 C ATOM 0 H ALA A 13 8.031 -6.174 6.374 1.00 0.00 H new ATOM 0 HA ALA A 13 7.334 -4.227 8.256 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.715 -3.586 8.086 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.511 -5.352 8.163 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.866 -4.564 6.607 1.00 0.00 H new ATOM 225 N GLU A 14 7.795 -3.075 5.206 1.00 0.00 N ATOM 226 CA GLU A 14 7.578 -1.917 4.347 1.00 0.00 C ATOM 227 C GLU A 14 6.103 -1.527 4.322 1.00 0.00 C ATOM 228 O GLU A 14 5.759 -0.347 4.407 1.00 0.00 O ATOM 229 CB GLU A 14 8.064 -2.210 2.926 1.00 0.00 C ATOM 230 CG GLU A 14 9.567 -2.408 2.825 1.00 0.00 C ATOM 231 CD GLU A 14 10.336 -1.108 2.959 1.00 0.00 C ATOM 232 OE1 GLU A 14 10.565 -0.445 1.925 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.710 -0.753 4.096 1.00 0.00 O ATOM 0 H GLU A 14 8.117 -3.910 4.716 1.00 0.00 H new ATOM 0 HA GLU A 14 8.150 -1.083 4.754 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.563 -3.105 2.557 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.770 -1.388 2.274 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.892 -3.100 3.602 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.805 -2.870 1.867 1.00 0.00 H new ATOM 240 N LEU A 15 5.235 -2.526 4.204 1.00 0.00 N ATOM 241 CA LEU A 15 3.796 -2.289 4.167 1.00 0.00 C ATOM 242 C LEU A 15 3.318 -1.639 5.462 1.00 0.00 C ATOM 243 O LEU A 15 2.558 -0.670 5.439 1.00 0.00 O ATOM 244 CB LEU A 15 3.049 -3.604 3.937 1.00 0.00 C ATOM 245 CG LEU A 15 3.305 -4.295 2.598 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.899 -5.759 2.667 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.557 -3.585 1.479 1.00 0.00 C ATOM 0 H LEU A 15 5.503 -3.508 4.132 1.00 0.00 H new ATOM 0 HA LEU A 15 3.585 -1.609 3.341 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.316 -4.295 4.737 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.980 -3.412 4.025 1.00 0.00 H new ATOM 0 HG LEU A 15 4.372 -4.244 2.383 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.088 -6.235 1.705 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.479 -6.261 3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.838 -5.831 2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.751 -4.091 0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.487 -3.604 1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.896 -2.551 1.414 1.00 0.00 H new ATOM 259 N LYS A 16 3.770 -2.177 6.590 1.00 0.00 N ATOM 260 CA LYS A 16 3.392 -1.648 7.895 1.00 0.00 C ATOM 261 C LYS A 16 3.842 -0.198 8.046 1.00 0.00 C ATOM 262 O LYS A 16 3.132 0.624 8.624 1.00 0.00 O ATOM 263 CB LYS A 16 4.001 -2.501 9.010 1.00 0.00 C ATOM 264 CG LYS A 16 3.238 -3.786 9.278 1.00 0.00 C ATOM 265 CD LYS A 16 3.561 -4.350 10.652 1.00 0.00 C ATOM 266 CE LYS A 16 2.383 -5.120 11.229 1.00 0.00 C ATOM 267 NZ LYS A 16 2.763 -5.879 12.453 1.00 0.00 N ATOM 0 H LYS A 16 4.399 -2.979 6.626 1.00 0.00 H new ATOM 0 HA LYS A 16 2.305 -1.682 7.972 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.030 -2.747 8.747 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.039 -1.913 9.927 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.167 -3.597 9.204 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.485 -4.523 8.514 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.428 -5.007 10.582 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.831 -3.537 11.326 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.577 -4.426 11.468 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.998 -5.810 10.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.933 -6.390 12.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.514 -6.559 12.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.107 -5.218 13.179 1.00 0.00 H new ATOM 281 N GLN A 17 5.025 0.107 7.522 1.00 0.00 N ATOM 282 CA GLN A 17 5.568 1.458 7.598 1.00 0.00 C ATOM 283 C GLN A 17 4.667 2.449 6.869 1.00 0.00 C ATOM 284 O GLN A 17 4.383 3.533 7.377 1.00 0.00 O ATOM 285 CB GLN A 17 6.977 1.498 7.004 1.00 0.00 C ATOM 286 CG GLN A 17 7.794 2.697 7.456 1.00 0.00 C ATOM 287 CD GLN A 17 9.106 2.826 6.707 1.00 0.00 C ATOM 288 OE1 GLN A 17 10.140 2.327 7.153 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.071 3.498 5.562 1.00 0.00 N ATOM 0 H GLN A 17 5.625 -0.563 7.041 1.00 0.00 H new ATOM 0 HA GLN A 17 5.616 1.745 8.649 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.504 0.585 7.280 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.904 1.508 5.917 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.208 3.605 7.314 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.996 2.612 8.524 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.192 3.895 5.230 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.923 3.617 5.014 1.00 0.00 H new ATOM 298 N GLU A 18 4.222 2.069 5.675 1.00 0.00 N ATOM 299 CA GLU A 18 3.355 2.926 4.876 1.00 0.00 C ATOM 300 C GLU A 18 2.040 3.198 5.602 1.00 0.00 C ATOM 301 O GLU A 18 1.582 4.339 5.672 1.00 0.00 O ATOM 302 CB GLU A 18 3.076 2.282 3.516 1.00 0.00 C ATOM 303 CG GLU A 18 4.323 2.077 2.673 1.00 0.00 C ATOM 304 CD GLU A 18 4.909 3.382 2.171 1.00 0.00 C ATOM 305 OE1 GLU A 18 5.588 4.070 2.961 1.00 0.00 O ATOM 306 OE2 GLU A 18 4.689 3.714 0.987 1.00 0.00 O ATOM 0 H GLU A 18 4.448 1.174 5.241 1.00 0.00 H new ATOM 0 HA GLU A 18 3.868 3.875 4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.591 1.319 3.672 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.374 2.907 2.965 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.073 1.549 3.263 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.081 1.441 1.822 1.00 0.00 H new ATOM 313 N CYS A 19 1.439 2.142 6.138 1.00 0.00 N ATOM 314 CA CYS A 19 0.176 2.264 6.857 1.00 0.00 C ATOM 315 C CYS A 19 0.350 3.098 8.123 1.00 0.00 C ATOM 316 O CYS A 19 -0.533 3.870 8.497 1.00 0.00 O ATOM 317 CB CYS A 19 -0.369 0.881 7.214 1.00 0.00 C ATOM 318 SG CYS A 19 -1.092 -0.011 5.817 1.00 0.00 S ATOM 0 H CYS A 19 1.806 1.192 6.088 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.537 2.769 6.205 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.438 0.282 7.635 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.125 0.990 7.992 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.035 -0.797 6.245 1.00 0.00 H new ATOM 324 N LEU A 20 1.493 2.934 8.780 1.00 0.00 N ATOM 325 CA LEU A 20 1.783 3.670 10.006 1.00 0.00 C ATOM 326 C LEU A 20 1.799 5.173 9.748 1.00 0.00 C ATOM 327 O LEU A 20 1.246 5.952 10.524 1.00 0.00 O ATOM 328 CB LEU A 20 3.127 3.226 10.585 1.00 0.00 C ATOM 329 CG LEU A 20 3.294 3.388 12.096 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.434 2.518 12.603 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.534 4.847 12.453 1.00 0.00 C ATOM 0 H LEU A 20 2.234 2.298 8.485 1.00 0.00 H new ATOM 0 HA LEU A 20 0.994 3.452 10.726 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.279 2.176 10.333 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.917 3.790 10.090 1.00 0.00 H new ATOM 0 HG LEU A 20 2.373 3.064 12.581 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.538 2.646 13.680 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.220 1.472 12.381 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.362 2.811 12.111 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.650 4.943 13.532 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.439 5.199 11.958 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.685 5.446 12.125 1.00 0.00 H new ATOM 343 N ALA A 21 2.434 5.573 8.651 1.00 0.00 N ATOM 344 CA ALA A 21 2.518 6.983 8.288 1.00 0.00 C ATOM 345 C ALA A 21 1.148 7.534 7.906 1.00 0.00 C ATOM 346 O ALA A 21 0.805 8.664 8.252 1.00 0.00 O ATOM 347 CB ALA A 21 3.503 7.176 7.146 1.00 0.00 C ATOM 0 H ALA A 21 2.898 4.941 7.998 1.00 0.00 H new ATOM 0 HA ALA A 21 2.874 7.536 9.157 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.556 8.233 6.886 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.489 6.829 7.454 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.171 6.605 6.279 1.00 0.00 H new ATOM 353 N ARG A 22 0.369 6.728 7.191 1.00 0.00 N ATOM 354 CA ARG A 22 -0.962 7.136 6.761 1.00 0.00 C ATOM 355 C ARG A 22 -1.927 7.178 7.943 1.00 0.00 C ATOM 356 O ARG A 22 -2.863 7.976 7.966 1.00 0.00 O ATOM 357 CB ARG A 22 -1.491 6.180 5.691 1.00 0.00 C ATOM 358 CG ARG A 22 -0.732 6.257 4.376 1.00 0.00 C ATOM 359 CD ARG A 22 -1.504 5.592 3.247 1.00 0.00 C ATOM 360 NE ARG A 22 -0.627 5.174 2.157 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.188 5.996 1.210 1.00 0.00 C ATOM 362 NH1 ARG A 22 -0.543 7.274 1.221 1.00 0.00 N ATOM 363 NH2 ARG A 22 0.607 5.541 0.251 1.00 0.00 N ATOM 0 H ARG A 22 0.638 5.789 6.898 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.888 8.138 6.339 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.440 5.160 6.071 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.543 6.400 5.507 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.544 7.301 4.124 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.240 5.775 4.487 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.039 4.725 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.254 6.284 2.864 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.335 4.197 2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.154 7.627 1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.205 7.903 0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.882 4.559 0.240 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.943 6.173 -0.475 1.00 0.00 H new ATOM 377 N GLY A 23 -1.691 6.312 8.924 1.00 0.00 N ATOM 378 CA GLY A 23 -2.547 6.265 10.095 1.00 0.00 C ATOM 379 C GLY A 23 -3.608 5.188 9.994 1.00 0.00 C ATOM 380 O GLY A 23 -4.737 5.373 10.452 1.00 0.00 O ATOM 0 H GLY A 23 -0.922 5.642 8.929 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.937 6.088 10.981 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.028 7.234 10.228 1.00 0.00 H new ATOM 384 N LEU A 24 -3.248 4.059 9.393 1.00 0.00 N ATOM 385 CA LEU A 24 -4.179 2.947 9.233 1.00 0.00 C ATOM 386 C LEU A 24 -3.898 1.850 10.254 1.00 0.00 C ATOM 387 O LEU A 24 -2.966 1.955 11.051 1.00 0.00 O ATOM 388 CB LEU A 24 -4.085 2.378 7.816 1.00 0.00 C ATOM 389 CG LEU A 24 -4.323 3.370 6.677 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.857 2.785 5.353 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.793 3.755 6.604 1.00 0.00 C ATOM 0 H LEU A 24 -2.319 3.889 9.009 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.188 3.323 9.401 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.096 1.938 7.687 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.808 1.568 7.723 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.742 4.270 6.877 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.034 3.505 4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.792 2.561 5.409 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.410 1.869 5.145 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.944 4.462 5.788 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.394 2.863 6.428 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.095 4.217 7.544 1.00 0.00 H new ATOM 403 N GLU A 25 -4.709 0.797 10.222 1.00 0.00 N ATOM 404 CA GLU A 25 -4.545 -0.321 11.144 1.00 0.00 C ATOM 405 C GLU A 25 -3.508 -1.310 10.621 1.00 0.00 C ATOM 406 O GLU A 25 -3.728 -1.984 9.614 1.00 0.00 O ATOM 407 CB GLU A 25 -5.882 -1.032 11.360 1.00 0.00 C ATOM 408 CG GLU A 25 -6.012 -1.681 12.728 1.00 0.00 C ATOM 409 CD GLU A 25 -6.242 -0.670 13.834 1.00 0.00 C ATOM 410 OE1 GLU A 25 -5.923 0.520 13.626 1.00 0.00 O ATOM 411 OE2 GLU A 25 -6.740 -1.068 14.908 1.00 0.00 O ATOM 0 H GLU A 25 -5.485 0.695 9.568 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.194 0.075 12.097 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.691 -0.314 11.230 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.006 -1.795 10.592 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.839 -2.391 12.712 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.108 -2.250 12.943 1.00 0.00 H new ATOM 418 N THR A 26 -2.376 -1.393 11.313 1.00 0.00 N ATOM 419 CA THR A 26 -1.303 -2.298 10.919 1.00 0.00 C ATOM 420 C THR A 26 -1.544 -3.703 11.458 1.00 0.00 C ATOM 421 O THR A 26 -0.600 -4.435 11.756 1.00 0.00 O ATOM 422 CB THR A 26 0.066 -1.796 11.415 1.00 0.00 C ATOM 423 OG1 THR A 26 0.063 -1.698 12.844 1.00 0.00 O ATOM 424 CG2 THR A 26 0.399 -0.441 10.809 1.00 0.00 C ATOM 0 H THR A 26 -2.178 -0.844 12.150 1.00 0.00 H new ATOM 0 HA THR A 26 -1.297 -2.327 9.829 1.00 0.00 H new ATOM 0 HB THR A 26 0.826 -2.512 11.102 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.937 -1.380 13.152 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.370 -0.108 11.174 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.430 -0.526 9.723 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.364 0.283 11.095 1.00 0.00 H new ATOM 432 N LYS A 27 -2.813 -4.075 11.581 1.00 0.00 N ATOM 433 CA LYS A 27 -3.179 -5.394 12.083 1.00 0.00 C ATOM 434 C LYS A 27 -3.750 -6.262 10.966 1.00 0.00 C ATOM 435 O LYS A 27 -4.465 -5.774 10.092 1.00 0.00 O ATOM 436 CB LYS A 27 -4.199 -5.267 13.217 1.00 0.00 C ATOM 437 CG LYS A 27 -5.613 -4.994 12.735 1.00 0.00 C ATOM 438 CD LYS A 27 -6.593 -4.918 13.894 1.00 0.00 C ATOM 439 CE LYS A 27 -7.000 -6.304 14.371 1.00 0.00 C ATOM 440 NZ LYS A 27 -8.092 -6.879 13.537 1.00 0.00 N ATOM 0 H LYS A 27 -3.606 -3.481 11.340 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.277 -5.872 12.466 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.195 -6.186 13.803 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.890 -4.462 13.884 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.634 -4.057 12.178 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.922 -5.781 12.047 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.141 -4.366 14.718 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.479 -4.363 13.587 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.135 -6.966 14.343 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.326 -6.249 15.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.341 -7.824 13.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.927 -6.260 13.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.772 -6.955 12.550 1.00 0.00 H new ATOM 454 N GLY A 28 -3.431 -7.552 11.003 1.00 0.00 N ATOM 455 CA GLY A 28 -3.923 -8.467 9.990 1.00 0.00 C ATOM 456 C GLY A 28 -2.801 -9.154 9.236 1.00 0.00 C ATOM 457 O GLY A 28 -1.823 -9.600 9.836 1.00 0.00 O ATOM 0 H GLY A 28 -2.841 -7.980 11.716 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.555 -9.220 10.461 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.550 -7.921 9.285 1.00 0.00 H new ATOM 461 N ILE A 29 -2.943 -9.241 7.917 1.00 0.00 N ATOM 462 CA ILE A 29 -1.934 -9.879 7.081 1.00 0.00 C ATOM 463 C ILE A 29 -1.509 -8.964 5.937 1.00 0.00 C ATOM 464 O ILE A 29 -1.992 -7.838 5.815 1.00 0.00 O ATOM 465 CB ILE A 29 -2.445 -11.209 6.498 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.513 -10.947 5.434 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.997 -12.095 7.604 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.821 -12.154 4.576 1.00 0.00 C ATOM 0 H ILE A 29 -3.747 -8.878 7.405 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.075 -10.079 7.721 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.610 -11.728 6.028 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.429 -10.617 5.924 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.182 -10.130 4.792 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.354 -13.031 7.176 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.211 -12.304 8.329 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.822 -11.585 8.101 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.586 -11.895 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.917 -12.472 4.058 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.183 -12.966 5.207 1.00 0.00 H new ATOM 480 N LYS A 30 -0.604 -9.456 5.098 1.00 0.00 N ATOM 481 CA LYS A 30 -0.116 -8.686 3.961 1.00 0.00 C ATOM 482 C LYS A 30 -1.276 -8.148 3.129 1.00 0.00 C ATOM 483 O LYS A 30 -1.292 -6.976 2.755 1.00 0.00 O ATOM 484 CB LYS A 30 0.795 -9.551 3.086 1.00 0.00 C ATOM 485 CG LYS A 30 1.826 -8.753 2.307 1.00 0.00 C ATOM 486 CD LYS A 30 2.826 -9.662 1.612 1.00 0.00 C ATOM 487 CE LYS A 30 3.884 -8.862 0.869 1.00 0.00 C ATOM 488 NZ LYS A 30 4.490 -9.643 -0.245 1.00 0.00 N ATOM 0 H LYS A 30 -0.193 -10.386 5.185 1.00 0.00 H new ATOM 0 HA LYS A 30 0.455 -7.841 4.345 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.310 -10.276 3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.181 -10.117 2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.323 -8.131 1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.353 -8.080 2.983 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.306 -10.307 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.302 -10.313 0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.438 -7.950 0.472 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.665 -8.558 1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.877 -8.990 -0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.254 -10.243 0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.763 -10.242 -0.685 1.00 0.00 H new ATOM 502 N GLN A 31 -2.245 -9.013 2.846 1.00 0.00 N ATOM 503 CA GLN A 31 -3.409 -8.623 2.059 1.00 0.00 C ATOM 504 C GLN A 31 -4.144 -7.458 2.714 1.00 0.00 C ATOM 505 O GLN A 31 -4.625 -6.553 2.033 1.00 0.00 O ATOM 506 CB GLN A 31 -4.359 -9.811 1.892 1.00 0.00 C ATOM 507 CG GLN A 31 -3.813 -10.903 0.987 1.00 0.00 C ATOM 508 CD GLN A 31 -4.098 -10.643 -0.479 1.00 0.00 C ATOM 509 OE1 GLN A 31 -3.827 -9.558 -0.993 1.00 0.00 O ATOM 510 NE2 GLN A 31 -4.647 -11.641 -1.162 1.00 0.00 N ATOM 0 H GLN A 31 -2.247 -9.987 3.149 1.00 0.00 H new ATOM 0 HA GLN A 31 -3.061 -8.303 1.077 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.572 -10.236 2.873 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.306 -9.454 1.487 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.736 -10.987 1.134 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.250 -11.860 1.274 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.855 -12.524 -0.696 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.860 -11.524 -2.153 1.00 0.00 H new ATOM 519 N ASP A 32 -4.226 -7.488 4.040 1.00 0.00 N ATOM 520 CA ASP A 32 -4.902 -6.434 4.787 1.00 0.00 C ATOM 521 C ASP A 32 -4.191 -5.096 4.605 1.00 0.00 C ATOM 522 O ASP A 32 -4.830 -4.064 4.402 1.00 0.00 O ATOM 523 CB ASP A 32 -4.966 -6.793 6.273 1.00 0.00 C ATOM 524 CG ASP A 32 -6.065 -7.790 6.580 1.00 0.00 C ATOM 525 OD1 ASP A 32 -5.796 -9.008 6.519 1.00 0.00 O ATOM 526 OD2 ASP A 32 -7.195 -7.352 6.884 1.00 0.00 O ATOM 0 H ASP A 32 -3.833 -8.230 4.619 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.916 -6.342 4.399 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.007 -7.206 6.586 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.128 -5.887 6.856 1.00 0.00 H new ATOM 531 N LEU A 33 -2.865 -5.123 4.680 1.00 0.00 N ATOM 532 CA LEU A 33 -2.066 -3.912 4.524 1.00 0.00 C ATOM 533 C LEU A 33 -2.207 -3.344 3.115 1.00 0.00 C ATOM 534 O LEU A 33 -2.381 -2.138 2.937 1.00 0.00 O ATOM 535 CB LEU A 33 -0.594 -4.207 4.822 1.00 0.00 C ATOM 536 CG LEU A 33 -0.244 -4.461 6.289 1.00 0.00 C ATOM 537 CD1 LEU A 33 1.086 -5.188 6.402 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.206 -3.151 7.062 1.00 0.00 C ATOM 0 H LEU A 33 -2.321 -5.969 4.848 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.433 -3.170 5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.294 -5.079 4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.003 -3.367 4.467 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.018 -5.094 6.723 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.318 -5.360 7.453 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.023 -6.144 5.883 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.872 -4.582 5.951 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.044 -3.350 8.104 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.547 -2.494 6.627 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.182 -2.669 7.009 1.00 0.00 H new ATOM 550 N ILE A 34 -2.133 -4.220 2.119 1.00 0.00 N ATOM 551 CA ILE A 34 -2.256 -3.806 0.727 1.00 0.00 C ATOM 552 C ILE A 34 -3.662 -3.297 0.428 1.00 0.00 C ATOM 553 O ILE A 34 -3.836 -2.226 -0.155 1.00 0.00 O ATOM 554 CB ILE A 34 -1.925 -4.961 -0.235 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.428 -5.276 -0.192 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.357 -4.612 -1.651 1.00 0.00 C ATOM 557 CD1 ILE A 34 -0.083 -6.647 -0.731 1.00 0.00 C ATOM 0 H ILE A 34 -1.988 -5.221 2.250 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.539 -2.999 0.573 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.474 -5.847 0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.110 -4.522 -0.767 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.079 -5.201 0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.116 -5.439 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.432 -4.432 -1.670 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.833 -3.715 -1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.994 -6.802 -0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.593 -7.409 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.401 -6.720 -1.771 1.00 0.00 H new ATOM 569 N HIS A 35 -4.665 -4.072 0.831 1.00 0.00 N ATOM 570 CA HIS A 35 -6.057 -3.698 0.608 1.00 0.00 C ATOM 571 C HIS A 35 -6.343 -2.309 1.169 1.00 0.00 C ATOM 572 O HIS A 35 -7.055 -1.515 0.553 1.00 0.00 O ATOM 573 CB HIS A 35 -6.991 -4.723 1.251 1.00 0.00 C ATOM 574 CG HIS A 35 -8.324 -4.825 0.577 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.495 -5.087 1.257 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.669 -4.697 -0.726 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.501 -5.117 0.403 1.00 0.00 C ATOM 578 NE2 HIS A 35 -10.027 -4.883 -0.808 1.00 0.00 N ATOM 0 H HIS A 35 -4.539 -4.962 1.313 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.235 -3.679 -0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.510 -5.701 1.235 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.142 -4.459 2.298 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.000 -4.488 -1.548 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.536 -5.301 0.652 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.580 -4.846 -1.664 1.00 0.00 H new ATOM 586 N ARG A 36 -5.786 -2.023 2.341 1.00 0.00 N ATOM 587 CA ARG A 36 -5.983 -0.730 2.986 1.00 0.00 C ATOM 588 C ARG A 36 -5.264 0.376 2.219 1.00 0.00 C ATOM 589 O ARG A 36 -5.789 1.479 2.061 1.00 0.00 O ATOM 590 CB ARG A 36 -5.480 -0.774 4.430 1.00 0.00 C ATOM 591 CG ARG A 36 -6.223 0.167 5.363 1.00 0.00 C ATOM 592 CD ARG A 36 -6.159 -0.312 6.805 1.00 0.00 C ATOM 593 NE ARG A 36 -7.008 -1.479 7.032 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.334 -1.423 7.089 1.00 0.00 C ATOM 595 NH1 ARG A 36 -8.959 -0.264 6.937 1.00 0.00 N ATOM 596 NH2 ARG A 36 -9.037 -2.529 7.299 1.00 0.00 N ATOM 0 H ARG A 36 -5.195 -2.669 2.864 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.051 -0.512 2.987 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.572 -1.793 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.419 -0.523 4.444 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.794 1.166 5.291 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.264 0.244 5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.128 -0.558 7.060 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.467 0.495 7.469 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.558 -2.386 7.153 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.422 0.588 6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.977 -0.224 6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.559 -3.422 7.417 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.055 -2.486 7.343 1.00 0.00 H new ATOM 610 N LEU A 37 -4.061 0.073 1.744 1.00 0.00 N ATOM 611 CA LEU A 37 -3.269 1.041 0.994 1.00 0.00 C ATOM 612 C LEU A 37 -3.957 1.409 -0.317 1.00 0.00 C ATOM 613 O LEU A 37 -3.980 2.575 -0.710 1.00 0.00 O ATOM 614 CB LEU A 37 -1.875 0.479 0.710 1.00 0.00 C ATOM 615 CG LEU A 37 -0.981 0.253 1.929 1.00 0.00 C ATOM 616 CD1 LEU A 37 0.061 -0.816 1.637 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.311 1.553 2.348 1.00 0.00 C ATOM 0 H LEU A 37 -3.613 -0.835 1.865 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.175 1.942 1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.988 -0.470 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.363 1.159 0.030 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.605 -0.093 2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.688 -0.963 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.438 -1.752 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.681 -0.500 0.798 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.321 1.373 3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.299 1.929 1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.073 2.290 2.601 1.00 0.00 H new ATOM 629 N GLN A 38 -4.519 0.408 -0.986 1.00 0.00 N ATOM 630 CA GLN A 38 -5.210 0.627 -2.251 1.00 0.00 C ATOM 631 C GLN A 38 -6.506 1.403 -2.036 1.00 0.00 C ATOM 632 O GLN A 38 -6.788 2.368 -2.746 1.00 0.00 O ATOM 633 CB GLN A 38 -5.509 -0.710 -2.932 1.00 0.00 C ATOM 634 CG GLN A 38 -4.386 -1.199 -3.831 1.00 0.00 C ATOM 635 CD GLN A 38 -4.817 -2.335 -4.738 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.567 -3.221 -4.328 1.00 0.00 O ATOM 637 NE2 GLN A 38 -4.343 -2.315 -5.978 1.00 0.00 N ATOM 0 H GLN A 38 -4.509 -0.563 -0.673 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.557 1.216 -2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.705 -1.462 -2.168 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.420 -0.612 -3.523 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.026 -0.370 -4.440 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.550 -1.529 -3.215 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.724 -1.561 -6.275 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.598 -3.054 -6.633 1.00 0.00 H new ATOM 646 N ALA A 39 -7.291 0.974 -1.053 1.00 0.00 N ATOM 647 CA ALA A 39 -8.555 1.629 -0.744 1.00 0.00 C ATOM 648 C ALA A 39 -8.343 3.100 -0.404 1.00 0.00 C ATOM 649 O ALA A 39 -9.079 3.969 -0.872 1.00 0.00 O ATOM 650 CB ALA A 39 -9.253 0.915 0.405 1.00 0.00 C ATOM 0 H ALA A 39 -7.073 0.175 -0.457 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.189 1.576 -1.629 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.196 1.415 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.448 -0.120 0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.615 0.938 1.289 1.00 0.00 H new ATOM 656 N TYR A 40 -7.333 3.373 0.415 1.00 0.00 N ATOM 657 CA TYR A 40 -7.025 4.740 0.821 1.00 0.00 C ATOM 658 C TYR A 40 -6.552 5.568 -0.370 1.00 0.00 C ATOM 659 O TYR A 40 -6.963 6.716 -0.545 1.00 0.00 O ATOM 660 CB TYR A 40 -5.956 4.741 1.914 1.00 0.00 C ATOM 661 CG TYR A 40 -5.417 6.117 2.232 1.00 0.00 C ATOM 662 CD1 TYR A 40 -4.429 6.697 1.446 1.00 0.00 C ATOM 663 CD2 TYR A 40 -5.896 6.839 3.319 1.00 0.00 C ATOM 664 CE1 TYR A 40 -3.933 7.954 1.733 1.00 0.00 C ATOM 665 CE2 TYR A 40 -5.407 8.097 3.613 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.425 8.650 2.817 1.00 0.00 C ATOM 667 OH TYR A 40 -3.935 9.903 3.106 1.00 0.00 O ATOM 0 H TYR A 40 -6.714 2.666 0.811 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.937 5.190 1.214 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.375 4.306 2.821 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.131 4.099 1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -4.042 6.156 0.596 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.664 6.409 3.945 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.164 8.389 1.112 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -5.791 8.645 4.461 1.00 0.00 H new ATOM 0 HH TYR A 40 -4.388 10.256 3.900 1.00 0.00 H new ATOM 677 N LEU A 41 -5.687 4.978 -1.186 1.00 0.00 N ATOM 678 CA LEU A 41 -5.157 5.659 -2.362 1.00 0.00 C ATOM 679 C LEU A 41 -6.284 6.099 -3.291 1.00 0.00 C ATOM 680 O LEU A 41 -6.323 7.246 -3.735 1.00 0.00 O ATOM 681 CB LEU A 41 -4.189 4.743 -3.114 1.00 0.00 C ATOM 682 CG LEU A 41 -2.781 4.629 -2.528 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.050 3.437 -3.126 1.00 0.00 C ATOM 684 CD2 LEU A 41 -1.999 5.912 -2.766 1.00 0.00 C ATOM 0 H LEU A 41 -5.337 4.029 -1.055 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.621 6.546 -2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.625 3.745 -3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.106 5.100 -4.141 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.866 4.474 -1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.050 3.371 -2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.601 2.523 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.975 3.561 -4.206 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.000 5.813 -2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.922 6.098 -3.837 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.514 6.746 -2.289 1.00 0.00 H new ATOM 696 N GLU A 42 -7.200 5.179 -3.579 1.00 0.00 N ATOM 697 CA GLU A 42 -8.329 5.473 -4.453 1.00 0.00 C ATOM 698 C GLU A 42 -9.267 6.490 -3.808 1.00 0.00 C ATOM 699 O GLU A 42 -9.818 7.357 -4.485 1.00 0.00 O ATOM 700 CB GLU A 42 -9.096 4.191 -4.781 1.00 0.00 C ATOM 701 CG GLU A 42 -9.744 3.543 -3.570 1.00 0.00 C ATOM 702 CD GLU A 42 -10.791 2.513 -3.949 1.00 0.00 C ATOM 703 OE1 GLU A 42 -11.858 2.913 -4.460 1.00 0.00 O ATOM 704 OE2 GLU A 42 -10.543 1.308 -3.734 1.00 0.00 O ATOM 0 H GLU A 42 -7.182 4.225 -3.220 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.939 5.900 -5.377 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.867 4.417 -5.518 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.414 3.477 -5.243 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.975 3.067 -2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.205 4.314 -2.953 1.00 0.00 H new ATOM 711 N GLU A 43 -9.442 6.374 -2.496 1.00 0.00 N ATOM 712 CA GLU A 43 -10.314 7.282 -1.759 1.00 0.00 C ATOM 713 C GLU A 43 -9.919 8.735 -2.005 1.00 0.00 C ATOM 714 O GLU A 43 -10.750 9.560 -2.385 1.00 0.00 O ATOM 715 CB GLU A 43 -10.261 6.973 -0.262 1.00 0.00 C ATOM 716 CG GLU A 43 -11.552 7.294 0.472 1.00 0.00 C ATOM 717 CD GLU A 43 -12.723 6.463 -0.017 1.00 0.00 C ATOM 718 OE1 GLU A 43 -13.381 6.883 -0.992 1.00 0.00 O ATOM 719 OE2 GLU A 43 -12.982 5.395 0.575 1.00 0.00 O ATOM 0 H GLU A 43 -8.992 5.661 -1.921 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.333 7.136 -2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -10.028 5.917 -0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.446 7.540 0.189 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.411 7.124 1.539 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.784 8.352 0.346 1.00 0.00 H new