USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.207 F(o=-0.87,f=-0.21) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -3.37! C(o=-4.1!,f=-3.4!) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0101 (180deg=-0.231) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS :FLIP no HE2:sc= 0.162 F(o=-0.94,f=0.16) USER MOD Single : A 26 HIS : no HD1:sc= -0.357 X(o=-0.36,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.349 9.999 6.590 1.00 0.00 N ATOM 14 CA VAL A 2 -11.616 8.533 6.572 1.00 0.00 C ATOM 15 C VAL A 2 -10.737 7.841 7.615 1.00 0.00 C ATOM 16 O VAL A 2 -9.682 8.327 7.971 1.00 0.00 O ATOM 17 CB VAL A 2 -11.296 7.971 5.185 1.00 0.00 C ATOM 18 CG1 VAL A 2 -9.839 8.273 4.837 1.00 0.00 C ATOM 19 CG2 VAL A 2 -11.513 6.456 5.189 1.00 0.00 C ATOM 0 HA VAL A 2 -12.666 8.354 6.804 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.950 8.432 4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.610 7.873 3.849 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.681 9.351 4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.185 7.810 5.576 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.286 6.053 4.202 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.857 5.996 5.928 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.551 6.238 5.440 1.00 0.00 H new ATOM 29 N SER A 3 -11.160 6.709 8.106 1.00 0.00 N ATOM 30 CA SER A 3 -10.344 5.989 9.122 1.00 0.00 C ATOM 31 C SER A 3 -9.483 4.934 8.428 1.00 0.00 C ATOM 32 O SER A 3 -9.943 4.207 7.571 1.00 0.00 O ATOM 33 CB SER A 3 -11.265 5.309 10.135 1.00 0.00 C ATOM 34 OG SER A 3 -11.898 4.196 9.519 1.00 0.00 O ATOM 0 H SER A 3 -12.035 6.252 7.848 1.00 0.00 H new ATOM 0 HA SER A 3 -9.702 6.701 9.640 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.692 4.982 11.003 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.014 6.015 10.495 1.00 0.00 H new ATOM 0 HG SER A 3 -12.488 3.756 10.166 1.00 0.00 H new ATOM 40 N GLU A 4 -8.233 4.847 8.792 1.00 0.00 N ATOM 41 CA GLU A 4 -7.337 3.840 8.155 1.00 0.00 C ATOM 42 C GLU A 4 -7.952 2.448 8.286 1.00 0.00 C ATOM 43 O GLU A 4 -7.769 1.594 7.440 1.00 0.00 O ATOM 44 CB GLU A 4 -5.982 3.852 8.860 1.00 0.00 C ATOM 45 CG GLU A 4 -4.999 2.963 8.097 1.00 0.00 C ATOM 46 CD GLU A 4 -3.609 3.598 8.125 1.00 0.00 C ATOM 47 OE1 GLU A 4 -2.997 3.590 9.180 1.00 0.00 O ATOM 48 OE2 GLU A 4 -3.180 4.086 7.092 1.00 0.00 O ATOM 0 H GLU A 4 -7.793 5.430 9.504 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.211 4.087 7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.599 4.871 8.916 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.091 3.496 9.884 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.966 1.970 8.546 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.332 2.836 7.067 1.00 0.00 H new ATOM 55 N HIS A 5 -8.670 2.209 9.348 1.00 0.00 N ATOM 56 CA HIS A 5 -9.282 0.872 9.549 1.00 0.00 C ATOM 57 C HIS A 5 -10.201 0.517 8.377 1.00 0.00 C ATOM 58 O HIS A 5 -10.631 -0.611 8.238 1.00 0.00 O ATOM 59 CB HIS A 5 -10.080 0.866 10.844 1.00 0.00 C ATOM 60 CG HIS A 5 -9.450 -0.090 11.815 1.00 0.00 C ATOM 61 ND1 HIS A 5 -9.396 -1.455 11.585 1.00 0.00 N ATOM 62 CD2 HIS A 5 -8.834 0.112 13.025 1.00 0.00 C ATOM 63 CE1 HIS A 5 -8.766 -2.018 12.632 1.00 0.00 C ATOM 64 NE2 HIS A 5 -8.402 -1.108 13.539 1.00 0.00 N ATOM 0 H HIS A 5 -8.858 2.887 10.087 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.486 0.129 9.604 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.109 1.869 11.271 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.111 0.574 10.647 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.704 1.071 13.505 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.578 -3.077 12.727 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.913 -1.271 14.419 1.00 0.00 H new ATOM 72 N GLN A 6 -10.509 1.462 7.529 1.00 0.00 N ATOM 73 CA GLN A 6 -11.395 1.170 6.374 1.00 0.00 C ATOM 74 C GLN A 6 -10.574 0.639 5.203 1.00 0.00 C ATOM 75 O GLN A 6 -10.883 0.857 4.048 1.00 0.00 O ATOM 76 CB GLN A 6 -12.093 2.439 5.950 1.00 0.00 C ATOM 77 CG GLN A 6 -13.504 2.480 6.541 1.00 0.00 C ATOM 78 CD GLN A 6 -14.537 2.477 5.412 1.00 0.00 C ATOM 79 OE1 GLN A 6 -14.303 3.162 4.327 1.00 0.00 O flip ATOM 80 NE2 GLN A 6 -15.569 1.845 5.521 1.00 0.00 N flip ATOM 0 H GLN A 6 -10.182 2.426 7.590 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.128 0.419 6.669 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.524 3.306 6.284 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -12.143 2.491 4.862 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.661 1.620 7.193 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -13.625 3.372 7.156 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.752 1.309 6.370 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.253 1.850 4.764 1.00 0.00 H new ATOM 89 N LEU A 7 -9.543 -0.063 5.512 1.00 0.00 N ATOM 90 CA LEU A 7 -8.668 -0.648 4.473 1.00 0.00 C ATOM 91 C LEU A 7 -8.677 -2.163 4.643 1.00 0.00 C ATOM 92 O LEU A 7 -9.251 -2.879 3.846 1.00 0.00 O ATOM 93 CB LEU A 7 -7.244 -0.114 4.636 1.00 0.00 C ATOM 94 CG LEU A 7 -6.966 0.939 3.565 1.00 0.00 C ATOM 95 CD1 LEU A 7 -5.851 1.871 4.043 1.00 0.00 C ATOM 96 CD2 LEU A 7 -6.531 0.246 2.272 1.00 0.00 C ATOM 0 H LEU A 7 -9.256 -0.266 6.470 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.028 -0.379 3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.119 0.320 5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.527 -0.931 4.552 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.870 1.519 3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.652 2.623 3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.159 2.364 4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.946 1.292 4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.332 0.996 1.506 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.626 -0.333 2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.324 -0.419 1.931 1.00 0.00 H new ATOM 108 N LEU A 8 -8.081 -2.661 5.691 1.00 0.00 N ATOM 109 CA LEU A 8 -8.096 -4.101 5.924 1.00 0.00 C ATOM 110 C LEU A 8 -9.558 -4.534 5.961 1.00 0.00 C ATOM 111 O LEU A 8 -9.952 -5.522 5.375 1.00 0.00 O ATOM 112 CB LEU A 8 -7.403 -4.317 7.252 1.00 0.00 C ATOM 113 CG LEU A 8 -7.921 -5.555 7.960 1.00 0.00 C ATOM 114 CD1 LEU A 8 -9.256 -5.250 8.642 1.00 0.00 C ATOM 115 CD2 LEU A 8 -8.096 -6.703 6.962 1.00 0.00 C ATOM 0 H LEU A 8 -7.584 -2.113 6.393 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.588 -4.682 5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.329 -4.412 7.091 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.554 -3.444 7.887 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.195 -5.854 8.716 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.619 -6.145 9.147 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.118 -4.452 9.372 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.983 -4.935 7.894 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.468 -7.585 7.483 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.809 -6.410 6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -7.136 -6.933 6.500 1.00 0.00 H new ATOM 127 N HIS A 9 -10.366 -3.760 6.631 1.00 0.00 N ATOM 128 CA HIS A 9 -11.808 -4.048 6.714 1.00 0.00 C ATOM 129 C HIS A 9 -12.335 -4.442 5.334 1.00 0.00 C ATOM 130 O HIS A 9 -12.627 -5.591 5.070 1.00 0.00 O ATOM 131 CB HIS A 9 -12.492 -2.769 7.232 1.00 0.00 C ATOM 132 CG HIS A 9 -13.802 -2.558 6.562 1.00 0.00 C ATOM 133 ND1 HIS A 9 -14.766 -3.447 6.278 1.00 0.00 N flip ATOM 134 CD2 HIS A 9 -14.248 -1.332 6.101 1.00 0.00 C flip ATOM 135 CE1 HIS A 9 -15.831 -2.817 5.640 1.00 0.00 C flip ATOM 136 NE2 HIS A 9 -15.464 -1.533 5.557 1.00 0.00 N flip ATOM 0 H HIS A 9 -10.071 -2.922 7.133 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.014 -4.880 7.388 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -12.638 -2.841 8.310 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -11.846 -1.909 7.055 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -13.721 -0.392 6.165 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -16.749 -3.265 5.290 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -16.033 -0.799 5.135 1.00 0.00 H new ATOM 144 N ASP A 10 -12.479 -3.491 4.466 1.00 0.00 N ATOM 145 CA ASP A 10 -13.008 -3.781 3.119 1.00 0.00 C ATOM 146 C ASP A 10 -12.052 -4.711 2.367 1.00 0.00 C ATOM 147 O ASP A 10 -12.405 -5.291 1.359 1.00 0.00 O ATOM 148 CB ASP A 10 -13.156 -2.464 2.379 1.00 0.00 C ATOM 149 CG ASP A 10 -14.137 -2.634 1.218 1.00 0.00 C ATOM 150 OD1 ASP A 10 -15.323 -2.453 1.439 1.00 0.00 O ATOM 151 OD2 ASP A 10 -13.685 -2.946 0.128 1.00 0.00 O ATOM 0 H ASP A 10 -12.249 -2.512 4.637 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.975 -4.280 3.191 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.513 -1.691 3.060 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.187 -2.135 2.004 1.00 0.00 H new ATOM 156 N LYS A 11 -10.851 -4.866 2.859 1.00 0.00 N ATOM 157 CA LYS A 11 -9.865 -5.763 2.191 1.00 0.00 C ATOM 158 C LYS A 11 -9.983 -5.647 0.669 1.00 0.00 C ATOM 159 O LYS A 11 -9.690 -6.576 -0.058 1.00 0.00 O ATOM 160 CB LYS A 11 -10.138 -7.197 2.626 1.00 0.00 C ATOM 161 CG LYS A 11 -8.824 -7.865 3.033 1.00 0.00 C ATOM 162 CD LYS A 11 -7.863 -7.866 1.843 1.00 0.00 C ATOM 163 CE LYS A 11 -6.526 -8.475 2.267 1.00 0.00 C ATOM 164 NZ LYS A 11 -6.700 -9.936 2.506 1.00 0.00 N ATOM 0 H LYS A 11 -10.509 -4.405 3.702 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.854 -5.472 2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.838 -7.208 3.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.604 -7.753 1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.378 -7.333 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.010 -8.886 3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.289 -8.437 1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.713 -6.848 1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.777 -8.309 1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.163 -7.988 3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.768 -10.395 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.195 -10.084 3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.259 -10.350 1.733 1.00 0.00 H new ATOM 178 N GLY A 12 -10.403 -4.512 0.181 1.00 0.00 N ATOM 179 CA GLY A 12 -10.533 -4.331 -1.294 1.00 0.00 C ATOM 180 C GLY A 12 -10.152 -2.894 -1.662 1.00 0.00 C ATOM 181 O GLY A 12 -10.372 -2.445 -2.769 1.00 0.00 O ATOM 0 H GLY A 12 -10.663 -3.700 0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.887 -5.036 -1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.555 -4.541 -1.609 1.00 0.00 H new ATOM 185 N LYS A 13 -9.584 -2.171 -0.736 1.00 0.00 N ATOM 186 CA LYS A 13 -9.187 -0.772 -1.006 1.00 0.00 C ATOM 187 C LYS A 13 -7.707 -0.695 -1.258 1.00 0.00 C ATOM 188 O LYS A 13 -7.100 -1.629 -1.735 1.00 0.00 O ATOM 189 CB LYS A 13 -9.566 0.094 0.181 1.00 0.00 C ATOM 190 CG LYS A 13 -10.979 -0.278 0.633 1.00 0.00 C ATOM 191 CD LYS A 13 -11.966 0.062 -0.485 1.00 0.00 C ATOM 192 CE LYS A 13 -13.317 0.443 0.123 1.00 0.00 C ATOM 193 NZ LYS A 13 -13.488 1.922 0.068 1.00 0.00 N ATOM 0 H LYS A 13 -9.378 -2.500 0.207 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.706 -0.411 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.858 -0.053 0.997 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.523 1.148 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.031 -1.341 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.238 0.265 1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.581 0.886 -1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.084 -0.792 -1.152 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.124 -0.047 -0.421 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.373 0.098 1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.407 2.181 0.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.725 2.380 0.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.452 2.239 -0.922 1.00 0.00 H new ATOM 254 N ASP A 17 -3.364 -2.167 -3.228 1.00 0.00 N ATOM 255 CA ASP A 17 -2.609 -1.042 -3.814 1.00 0.00 C ATOM 256 C ASP A 17 -1.544 -0.616 -2.806 1.00 0.00 C ATOM 257 O ASP A 17 -0.420 -0.335 -3.173 1.00 0.00 O ATOM 258 CB ASP A 17 -3.565 0.118 -4.109 1.00 0.00 C ATOM 259 CG ASP A 17 -3.560 0.419 -5.608 1.00 0.00 C ATOM 260 OD1 ASP A 17 -3.623 -0.523 -6.381 1.00 0.00 O ATOM 261 OD2 ASP A 17 -3.496 1.585 -5.959 1.00 0.00 O ATOM 0 HA ASP A 17 -2.135 -1.339 -4.750 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.573 -0.137 -3.782 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.263 1.003 -3.549 1.00 0.00 H new ATOM 266 N LEU A 18 -1.858 -0.617 -1.526 1.00 0.00 N ATOM 267 CA LEU A 18 -0.807 -0.268 -0.528 1.00 0.00 C ATOM 268 C LEU A 18 0.398 -1.123 -0.885 1.00 0.00 C ATOM 269 O LEU A 18 1.538 -0.758 -0.692 1.00 0.00 O ATOM 270 CB LEU A 18 -1.287 -0.612 0.885 1.00 0.00 C ATOM 271 CG LEU A 18 -1.237 0.634 1.769 1.00 0.00 C ATOM 272 CD1 LEU A 18 0.219 0.994 2.063 1.00 0.00 C ATOM 273 CD2 LEU A 18 -1.917 1.800 1.049 1.00 0.00 C ATOM 0 H LEU A 18 -2.777 -0.840 -1.143 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.572 0.796 -0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.304 -1.002 0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.661 -1.396 1.311 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.757 0.434 2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.254 1.883 2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.702 0.164 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.741 1.193 1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.881 2.688 1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.399 2.000 0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.956 1.544 0.842 1.00 0.00 H new ATOM 285 N ARG A 19 0.113 -2.259 -1.458 1.00 0.00 N ATOM 286 CA ARG A 19 1.163 -3.187 -1.912 1.00 0.00 C ATOM 287 C ARG A 19 1.871 -2.543 -3.099 1.00 0.00 C ATOM 288 O ARG A 19 3.060 -2.306 -3.072 1.00 0.00 O ATOM 289 CB ARG A 19 0.459 -4.480 -2.336 1.00 0.00 C ATOM 290 CG ARG A 19 1.236 -5.192 -3.443 1.00 0.00 C ATOM 291 CD ARG A 19 0.428 -6.394 -3.938 1.00 0.00 C ATOM 292 NE ARG A 19 -0.458 -6.891 -2.847 1.00 0.00 N ATOM 293 CZ ARG A 19 -0.139 -7.968 -2.183 1.00 0.00 C ATOM 294 NH1 ARG A 19 0.163 -9.064 -2.823 1.00 0.00 N ATOM 295 NH2 ARG A 19 -0.119 -7.946 -0.878 1.00 0.00 N ATOM 0 H ARG A 19 -0.838 -2.584 -1.632 1.00 0.00 H new ATOM 0 HA ARG A 19 1.898 -3.403 -1.137 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.357 -5.141 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.549 -4.252 -2.684 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.429 -4.505 -4.267 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.205 -5.521 -3.069 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.170 -6.110 -4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.101 -7.188 -4.262 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.316 -6.388 -2.619 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.150 -9.079 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.412 -9.906 -2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.353 -7.088 -0.379 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.130 -8.787 -0.358 1.00 0.00 H new ATOM 309 N ARG A 20 1.139 -2.246 -4.135 1.00 0.00 N ATOM 310 CA ARG A 20 1.758 -1.603 -5.318 1.00 0.00 C ATOM 311 C ARG A 20 2.370 -0.278 -4.874 1.00 0.00 C ATOM 312 O ARG A 20 3.247 0.267 -5.510 1.00 0.00 O ATOM 313 CB ARG A 20 0.693 -1.399 -6.393 1.00 0.00 C ATOM 314 CG ARG A 20 -0.118 -0.133 -6.120 1.00 0.00 C ATOM 315 CD ARG A 20 -1.005 0.159 -7.332 1.00 0.00 C ATOM 316 NE ARG A 20 -0.178 0.747 -8.422 1.00 0.00 N ATOM 317 CZ ARG A 20 -0.590 0.686 -9.658 1.00 0.00 C ATOM 318 NH1 ARG A 20 -0.383 -0.392 -10.362 1.00 0.00 N ATOM 319 NH2 ARG A 20 -1.210 1.704 -10.190 1.00 0.00 N ATOM 0 H ARG A 20 0.137 -2.422 -4.210 1.00 0.00 H new ATOM 0 HA ARG A 20 2.544 -2.228 -5.742 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.167 -1.329 -7.372 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.029 -2.263 -6.422 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.730 -0.263 -5.228 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.549 0.708 -5.930 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.481 -0.759 -7.677 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.803 0.848 -7.055 1.00 0.00 H new ATOM 0 HE ARG A 20 0.710 1.197 -8.202 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.101 -1.188 -9.946 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.705 -0.440 -11.329 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.372 2.547 -9.639 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.532 1.657 -11.157 1.00 0.00 H new ATOM 333 N ARG A 21 1.950 0.218 -3.748 1.00 0.00 N ATOM 334 CA ARG A 21 2.558 1.464 -3.232 1.00 0.00 C ATOM 335 C ARG A 21 3.961 1.080 -2.798 1.00 0.00 C ATOM 336 O ARG A 21 4.901 1.843 -2.898 1.00 0.00 O ATOM 337 CB ARG A 21 1.733 1.981 -2.047 1.00 0.00 C ATOM 338 CG ARG A 21 0.834 3.130 -2.506 1.00 0.00 C ATOM 339 CD ARG A 21 -0.367 3.236 -1.565 1.00 0.00 C ATOM 340 NE ARG A 21 -1.508 2.466 -2.133 1.00 0.00 N ATOM 341 CZ ARG A 21 -2.319 3.037 -2.981 1.00 0.00 C ATOM 342 NH1 ARG A 21 -3.271 3.819 -2.551 1.00 0.00 N ATOM 343 NH2 ARG A 21 -2.176 2.828 -4.262 1.00 0.00 N ATOM 0 H ARG A 21 1.215 -0.185 -3.167 1.00 0.00 H new ATOM 0 HA ARG A 21 2.584 2.259 -3.977 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.127 1.175 -1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.396 2.321 -1.251 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.393 4.066 -2.509 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.496 2.957 -3.528 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.107 2.849 -0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.649 4.281 -1.433 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.655 1.494 -1.860 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.382 3.985 -1.551 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.904 4.265 -3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.431 2.219 -4.599 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.810 3.274 -4.925 1.00 0.00 H new ATOM 357 N PHE A 22 4.102 -0.139 -2.363 1.00 0.00 N ATOM 358 CA PHE A 22 5.431 -0.652 -1.966 1.00 0.00 C ATOM 359 C PHE A 22 6.032 -1.400 -3.151 1.00 0.00 C ATOM 360 O PHE A 22 7.220 -1.616 -3.213 1.00 0.00 O ATOM 361 CB PHE A 22 5.270 -1.597 -0.801 1.00 0.00 C ATOM 362 CG PHE A 22 4.576 -0.852 0.268 1.00 0.00 C ATOM 363 CD1 PHE A 22 5.027 0.420 0.609 1.00 0.00 C ATOM 364 CD2 PHE A 22 3.455 -1.403 0.882 1.00 0.00 C ATOM 365 CE1 PHE A 22 4.358 1.146 1.578 1.00 0.00 C ATOM 366 CE2 PHE A 22 2.779 -0.673 1.845 1.00 0.00 C ATOM 367 CZ PHE A 22 3.233 0.600 2.190 1.00 0.00 C ATOM 0 H PHE A 22 3.338 -0.808 -2.266 1.00 0.00 H new ATOM 0 HA PHE A 22 6.084 0.171 -1.674 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.695 -2.476 -1.094 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.241 -1.952 -0.456 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.894 0.838 0.120 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.115 -2.391 0.610 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.706 2.129 1.858 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.905 -1.087 2.326 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.705 1.169 2.941 1.00 0.00 H new ATOM 377 N PHE A 23 5.185 -1.809 -4.080 1.00 0.00 N ATOM 378 CA PHE A 23 5.643 -2.577 -5.295 1.00 0.00 C ATOM 379 C PHE A 23 7.127 -2.334 -5.546 1.00 0.00 C ATOM 380 O PHE A 23 7.972 -3.137 -5.205 1.00 0.00 O ATOM 381 CB PHE A 23 4.887 -2.111 -6.545 1.00 0.00 C ATOM 382 CG PHE A 23 4.080 -3.216 -7.148 1.00 0.00 C ATOM 383 CD1 PHE A 23 4.431 -4.558 -6.971 1.00 0.00 C ATOM 384 CD2 PHE A 23 2.957 -2.874 -7.897 1.00 0.00 C ATOM 385 CE1 PHE A 23 3.646 -5.551 -7.543 1.00 0.00 C ATOM 386 CE2 PHE A 23 2.177 -3.864 -8.469 1.00 0.00 C ATOM 387 CZ PHE A 23 2.521 -5.198 -8.289 1.00 0.00 C ATOM 0 H PHE A 23 4.180 -1.639 -4.046 1.00 0.00 H new ATOM 0 HA PHE A 23 5.451 -3.633 -5.106 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.230 -1.281 -6.285 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.598 -1.736 -7.281 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.306 -4.820 -6.394 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.694 -1.835 -8.032 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.905 -6.591 -7.411 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.306 -3.601 -9.052 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.910 -5.971 -8.732 1.00 0.00 H new ATOM 397 N LEU A 24 7.443 -1.215 -6.140 1.00 0.00 N ATOM 398 CA LEU A 24 8.866 -0.894 -6.415 1.00 0.00 C ATOM 399 C LEU A 24 9.582 -0.650 -5.091 1.00 0.00 C ATOM 400 O LEU A 24 10.750 -0.952 -4.945 1.00 0.00 O ATOM 401 CB LEU A 24 8.954 0.361 -7.287 1.00 0.00 C ATOM 402 CG LEU A 24 9.172 -0.046 -8.744 1.00 0.00 C ATOM 403 CD1 LEU A 24 8.140 -1.102 -9.140 1.00 0.00 C ATOM 404 CD2 LEU A 24 9.017 1.182 -9.646 1.00 0.00 C ATOM 0 H LEU A 24 6.773 -0.510 -6.446 1.00 0.00 H new ATOM 0 HA LEU A 24 9.336 -1.725 -6.941 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.039 0.946 -7.195 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.773 0.995 -6.949 1.00 0.00 H new ATOM 0 HG LEU A 24 10.175 -0.458 -8.859 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.296 -1.392 -10.179 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.250 -1.977 -8.499 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.137 -0.692 -9.025 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.172 0.892 -10.685 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.015 1.594 -9.530 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.754 1.935 -9.365 1.00 0.00 H new ATOM 416 N HIS A 25 8.899 -0.114 -4.114 1.00 0.00 N ATOM 417 CA HIS A 25 9.577 0.127 -2.811 1.00 0.00 C ATOM 418 C HIS A 25 10.130 -1.199 -2.282 1.00 0.00 C ATOM 419 O HIS A 25 11.226 -1.260 -1.761 1.00 0.00 O ATOM 420 CB HIS A 25 8.583 0.710 -1.804 1.00 0.00 C ATOM 421 CG HIS A 25 9.344 1.369 -0.687 1.00 0.00 C ATOM 422 ND1 HIS A 25 10.642 1.235 -0.260 1.00 0.00 N flip ATOM 423 CD2 HIS A 25 8.766 2.309 0.150 1.00 0.00 C flip ATOM 424 CE1 HIS A 25 10.868 2.077 0.824 1.00 0.00 C flip ATOM 425 NE2 HIS A 25 9.706 2.701 1.030 1.00 0.00 N flip ATOM 0 H HIS A 25 7.918 0.162 -4.161 1.00 0.00 H new ATOM 0 HA HIS A 25 10.393 0.836 -2.952 1.00 0.00 H new ATOM 0 HB2 HIS A 25 7.932 1.434 -2.294 1.00 0.00 H new ATOM 0 HB3 HIS A 25 7.942 -0.078 -1.409 1.00 0.00 H new ATOM 0 HD1 HIS A 25 11.335 0.612 -0.675 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.747 2.663 0.105 1.00 0.00 H new ATOM 0 HE1 HIS A 25 11.786 2.200 1.379 1.00 0.00 H new ATOM 433 N HIS A 26 9.382 -2.262 -2.413 1.00 0.00 N ATOM 434 CA HIS A 26 9.859 -3.573 -1.924 1.00 0.00 C ATOM 435 C HIS A 26 10.787 -4.211 -2.955 1.00 0.00 C ATOM 436 O HIS A 26 11.874 -4.652 -2.639 1.00 0.00 O ATOM 437 CB HIS A 26 8.675 -4.491 -1.690 1.00 0.00 C ATOM 438 CG HIS A 26 8.931 -5.273 -0.442 1.00 0.00 C ATOM 439 ND1 HIS A 26 9.443 -4.677 0.695 1.00 0.00 N ATOM 440 CD2 HIS A 26 8.789 -6.600 -0.144 1.00 0.00 C ATOM 441 CE1 HIS A 26 9.594 -5.635 1.618 1.00 0.00 C ATOM 442 NE2 HIS A 26 9.209 -6.832 1.162 1.00 0.00 N ATOM 0 H HIS A 26 8.456 -2.271 -2.841 1.00 0.00 H new ATOM 0 HA HIS A 26 10.402 -3.424 -0.991 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.757 -3.911 -1.594 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.541 -5.162 -2.538 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.409 -7.353 -0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.980 -5.462 2.612 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.221 -7.721 1.662 1.00 0.00 H new