USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 217 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0931) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.243 F(o=-2.2!,f=-0.24) USER MOD Single : A 19 MET CE :methyl -122:sc= -0.325 (180deg=-3.54!) USER MOD Single : A 23 THR OG1 : rot -69:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 5 -11.990 -2.039 2.819 1.00 1.08 N ATOM 72 CA LYS A 5 -10.754 -2.853 2.694 1.00 0.94 C ATOM 73 C LYS A 5 -10.016 -2.437 1.427 1.00 0.79 C ATOM 74 O LYS A 5 -8.811 -2.570 1.351 1.00 0.89 O ATOM 75 CB LYS A 5 -11.136 -4.355 2.637 1.00 1.10 C ATOM 76 CG LYS A 5 -9.879 -5.256 2.578 1.00 1.34 C ATOM 77 CD LYS A 5 -9.040 -5.091 3.862 1.00 1.57 C ATOM 78 CE LYS A 5 -7.763 -5.940 3.761 1.00 1.64 C ATOM 79 NZ LYS A 5 -7.015 -5.898 5.058 1.00 2.56 N ATOM 0 HA LYS A 5 -10.103 -2.691 3.553 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -11.730 -4.614 3.513 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -11.760 -4.540 1.762 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -10.176 -6.298 2.461 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -9.278 -4.996 1.707 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -8.780 -4.042 4.006 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -9.623 -5.397 4.731 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -8.020 -6.970 3.513 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -7.131 -5.567 2.955 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -6.153 -6.475 4.980 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -6.755 -4.915 5.277 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -7.617 -6.275 5.818 1.00 2.56 H new ATOM 93 N VAL A 6 -10.762 -1.949 0.461 1.00 0.81 N ATOM 94 CA VAL A 6 -10.147 -1.502 -0.822 1.00 0.78 C ATOM 95 C VAL A 6 -9.080 -0.448 -0.514 1.00 0.60 C ATOM 96 O VAL A 6 -8.041 -0.432 -1.149 1.00 0.58 O ATOM 97 CB VAL A 6 -11.233 -0.897 -1.754 1.00 1.03 C ATOM 98 CG1 VAL A 6 -10.593 -0.399 -3.069 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.305 -1.945 -2.081 1.00 1.24 C ATOM 0 H VAL A 6 -11.775 -1.843 0.511 1.00 0.81 H new ATOM 0 HA VAL A 6 -9.693 -2.354 -1.328 1.00 0.78 H new ATOM 0 HB VAL A 6 -11.697 -0.058 -1.235 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.365 0.022 -3.713 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -9.850 0.366 -2.845 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.112 -1.234 -3.578 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.058 -1.504 -2.735 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -11.842 -2.795 -2.582 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -12.778 -2.282 -1.159 1.00 1.24 H new ATOM 109 N ALA A 7 -9.373 0.387 0.453 1.00 0.57 N ATOM 110 CA ALA A 7 -8.409 1.453 0.835 1.00 0.47 C ATOM 111 C ALA A 7 -7.169 0.779 1.421 1.00 0.34 C ATOM 112 O ALA A 7 -6.066 1.110 1.036 1.00 0.31 O ATOM 113 CB ALA A 7 -9.058 2.374 1.867 1.00 0.59 C ATOM 0 H ALA A 7 -10.239 0.372 0.991 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.127 2.052 -0.031 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -8.354 3.157 2.150 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -9.952 2.827 1.439 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.331 1.796 2.750 1.00 0.59 H new ATOM 119 N ASP A 8 -7.369 -0.142 2.332 1.00 0.37 N ATOM 120 CA ASP A 8 -6.215 -0.858 2.951 1.00 0.35 C ATOM 121 C ASP A 8 -5.399 -1.588 1.874 1.00 0.27 C ATOM 122 O ASP A 8 -4.188 -1.508 1.845 1.00 0.29 O ATOM 123 CB ASP A 8 -6.690 -1.917 3.971 1.00 0.50 C ATOM 124 CG ASP A 8 -7.529 -1.313 5.102 1.00 0.76 C ATOM 125 OD1 ASP A 8 -8.637 -0.913 4.798 1.00 1.31 O ATOM 126 OD2 ASP A 8 -7.035 -1.284 6.216 1.00 1.20 O ATOM 0 H ASP A 8 -8.287 -0.428 2.673 1.00 0.37 H new ATOM 0 HA ASP A 8 -5.608 -0.106 3.455 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -7.277 -2.676 3.454 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -5.822 -2.421 4.397 1.00 0.50 H new ATOM 131 N LYS A 9 -6.107 -2.285 1.023 1.00 0.31 N ATOM 132 CA LYS A 9 -5.513 -3.074 -0.094 1.00 0.38 C ATOM 133 C LYS A 9 -4.747 -2.202 -1.106 1.00 0.38 C ATOM 134 O LYS A 9 -4.053 -2.728 -1.964 1.00 0.59 O ATOM 135 CB LYS A 9 -6.665 -3.839 -0.783 1.00 0.57 C ATOM 136 CG LYS A 9 -6.135 -4.909 -1.764 1.00 1.33 C ATOM 137 CD LYS A 9 -7.325 -5.577 -2.474 1.00 1.80 C ATOM 138 CE LYS A 9 -6.810 -6.576 -3.521 1.00 2.26 C ATOM 139 NZ LYS A 9 -7.948 -7.194 -4.265 1.00 2.79 N ATOM 0 H LYS A 9 -7.125 -2.340 1.062 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.772 -3.762 0.312 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.289 -4.316 -0.027 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -7.299 -3.134 -1.321 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -5.470 -4.451 -2.496 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -5.551 -5.656 -1.226 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -7.953 -6.090 -1.746 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -7.946 -4.820 -2.954 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -6.145 -6.068 -4.220 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -6.224 -7.354 -3.032 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -7.579 -7.866 -4.968 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -8.567 -7.696 -3.597 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -8.491 -6.451 -4.749 1.00 2.79 H new ATOM 153 N VAL A 10 -4.884 -0.906 -1.006 1.00 0.31 N ATOM 154 CA VAL A 10 -4.159 -0.022 -1.960 1.00 0.38 C ATOM 155 C VAL A 10 -3.241 0.950 -1.226 1.00 0.38 C ATOM 156 O VAL A 10 -2.083 1.068 -1.573 1.00 0.51 O ATOM 157 CB VAL A 10 -5.172 0.778 -2.813 1.00 0.44 C ATOM 158 CG1 VAL A 10 -4.429 1.712 -3.794 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.054 -0.183 -3.626 1.00 0.57 C ATOM 0 H VAL A 10 -5.460 -0.427 -0.313 1.00 0.31 H new ATOM 0 HA VAL A 10 -3.549 -0.655 -2.605 1.00 0.38 H new ATOM 0 HB VAL A 10 -5.791 1.370 -2.139 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -5.155 2.268 -4.387 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -3.808 2.410 -3.232 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -3.799 1.118 -4.456 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -6.763 0.391 -4.223 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.427 -0.783 -4.285 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.598 -0.839 -2.947 1.00 0.57 H new ATOM 169 N LEU A 11 -3.772 1.611 -0.243 1.00 0.32 N ATOM 170 CA LEU A 11 -2.990 2.592 0.541 1.00 0.40 C ATOM 171 C LEU A 11 -1.851 1.980 1.341 1.00 0.42 C ATOM 172 O LEU A 11 -0.704 2.298 1.099 1.00 0.51 O ATOM 173 CB LEU A 11 -3.955 3.326 1.498 1.00 0.45 C ATOM 174 CG LEU A 11 -3.220 4.220 2.524 1.00 0.56 C ATOM 175 CD1 LEU A 11 -2.567 5.417 1.826 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.217 4.693 3.583 1.00 0.65 C ATOM 0 H LEU A 11 -4.742 1.508 0.056 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.523 3.274 -0.170 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -4.641 3.940 0.914 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -4.559 2.592 2.031 1.00 0.45 H new ATOM 0 HG LEU A 11 -2.430 3.642 3.005 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.055 6.034 2.564 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -1.847 5.060 1.089 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.334 6.010 1.327 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -3.704 5.324 4.309 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.013 5.264 3.104 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -4.645 3.829 4.091 1.00 0.65 H new ATOM 188 N LEU A 12 -2.176 1.119 2.275 1.00 0.41 N ATOM 189 CA LEU A 12 -1.100 0.504 3.099 1.00 0.48 C ATOM 190 C LEU A 12 -0.567 -0.780 2.500 1.00 0.50 C ATOM 191 O LEU A 12 0.626 -1.001 2.549 1.00 0.60 O ATOM 192 CB LEU A 12 -1.647 0.270 4.544 1.00 0.57 C ATOM 193 CG LEU A 12 -2.907 -0.617 4.631 1.00 0.94 C ATOM 194 CD1 LEU A 12 -2.529 -2.085 4.891 1.00 1.57 C ATOM 195 CD2 LEU A 12 -3.808 -0.108 5.760 1.00 1.60 C ATOM 0 H LEU A 12 -3.126 0.822 2.497 1.00 0.41 H new ATOM 0 HA LEU A 12 -0.254 1.190 3.128 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -0.859 -0.185 5.145 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -1.871 1.238 4.992 1.00 0.57 H new ATOM 0 HG LEU A 12 -3.437 -0.564 3.680 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -3.434 -2.689 4.948 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -1.901 -2.448 4.078 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -1.983 -2.159 5.832 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -4.699 -0.733 5.824 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -3.266 -0.151 6.705 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -4.101 0.922 5.556 1.00 1.60 H new ATOM 207 N LEU A 13 -1.430 -1.590 1.947 1.00 0.46 N ATOM 208 CA LEU A 13 -0.987 -2.874 1.334 1.00 0.56 C ATOM 209 C LEU A 13 0.129 -2.656 0.308 1.00 0.72 C ATOM 210 O LEU A 13 1.105 -3.387 0.291 1.00 1.31 O ATOM 211 CB LEU A 13 -2.228 -3.528 0.696 1.00 0.57 C ATOM 212 CG LEU A 13 -2.076 -5.022 0.300 1.00 0.58 C ATOM 213 CD1 LEU A 13 -1.377 -5.179 -1.059 1.00 1.04 C ATOM 214 CD2 LEU A 13 -1.276 -5.794 1.370 1.00 0.98 C ATOM 0 H LEU A 13 -2.433 -1.414 1.894 1.00 0.46 H new ATOM 0 HA LEU A 13 -0.564 -3.530 2.095 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.061 -3.439 1.393 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -2.497 -2.961 -0.195 1.00 0.57 H new ATOM 0 HG LEU A 13 -3.082 -5.435 0.227 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -1.289 -6.238 -1.302 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -1.962 -4.677 -1.829 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -0.383 -4.734 -1.011 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -1.182 -6.838 1.071 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -0.284 -5.355 1.470 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.796 -5.735 2.326 1.00 0.98 H new ATOM 226 N LYS A 14 -0.034 -1.653 -0.519 1.00 0.52 N ATOM 227 CA LYS A 14 1.007 -1.380 -1.545 1.00 0.60 C ATOM 228 C LYS A 14 2.129 -0.573 -0.899 1.00 0.63 C ATOM 229 O LYS A 14 3.284 -0.721 -1.265 1.00 0.81 O ATOM 230 CB LYS A 14 0.384 -0.596 -2.716 1.00 0.64 C ATOM 231 CG LYS A 14 -0.710 -1.448 -3.402 1.00 1.24 C ATOM 232 CD LYS A 14 -1.332 -0.638 -4.545 1.00 1.72 C ATOM 233 CE LYS A 14 -2.510 -1.385 -5.197 1.00 1.89 C ATOM 234 NZ LYS A 14 -2.062 -2.681 -5.787 1.00 2.51 N ATOM 0 H LYS A 14 -0.834 -1.021 -0.525 1.00 0.52 H new ATOM 0 HA LYS A 14 1.411 -2.315 -1.932 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.046 0.337 -2.352 1.00 0.64 H new ATOM 0 HB3 LYS A 14 1.156 -0.331 -3.438 1.00 0.64 H new ATOM 0 HG2 LYS A 14 -0.280 -2.373 -3.787 1.00 1.24 H new ATOM 0 HG3 LYS A 14 -1.476 -1.729 -2.680 1.00 1.24 H new ATOM 0 HD2 LYS A 14 -1.677 0.323 -4.164 1.00 1.72 H new ATOM 0 HD3 LYS A 14 -0.572 -0.429 -5.298 1.00 1.72 H new ATOM 0 HE2 LYS A 14 -3.285 -1.569 -4.453 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -2.955 -0.763 -5.973 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -2.840 -3.100 -6.336 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 -1.248 -2.515 -6.412 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 -1.786 -3.332 -5.025 1.00 2.51 H new ATOM 248 N GLN A 15 1.768 0.259 0.053 1.00 0.57 N ATOM 249 CA GLN A 15 2.783 1.093 0.751 1.00 0.63 C ATOM 250 C GLN A 15 3.851 0.209 1.364 1.00 0.54 C ATOM 251 O GLN A 15 4.982 0.632 1.470 1.00 0.50 O ATOM 252 CB GLN A 15 2.091 1.944 1.807 1.00 0.74 C ATOM 253 CG GLN A 15 3.060 2.955 2.455 1.00 0.89 C ATOM 254 CD GLN A 15 2.319 4.219 2.896 1.00 0.95 C ATOM 255 OE1 GLN A 15 1.043 4.355 2.635 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.905 5.108 3.485 1.00 1.00 N flip ATOM 0 H GLN A 15 0.808 0.391 0.372 1.00 0.57 H new ATOM 0 HA GLN A 15 3.273 1.756 0.038 1.00 0.63 H new ATOM 0 HB2 GLN A 15 1.257 2.480 1.353 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.672 1.297 2.578 1.00 0.74 H new ATOM 0 HG2 GLN A 15 3.548 2.496 3.315 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.845 3.218 1.746 1.00 0.89 H new ATOM 0 HE21 GLN A 15 3.899 5.013 3.694 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.402 5.948 3.770 1.00 1.00 H new ATOM 265 N LEU A 16 3.465 -0.976 1.764 1.00 0.56 N ATOM 266 CA LEU A 16 4.436 -1.939 2.362 1.00 0.54 C ATOM 267 C LEU A 16 5.630 -2.082 1.405 1.00 0.43 C ATOM 268 O LEU A 16 6.771 -2.074 1.821 1.00 0.46 O ATOM 269 CB LEU A 16 3.776 -3.321 2.558 1.00 0.64 C ATOM 270 CG LEU A 16 2.551 -3.276 3.494 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.898 -4.656 3.556 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.953 -2.824 4.903 1.00 1.28 C ATOM 0 H LEU A 16 2.507 -1.320 1.700 1.00 0.56 H new ATOM 0 HA LEU A 16 4.762 -1.567 3.333 1.00 0.54 H new ATOM 0 HB2 LEU A 16 3.471 -3.713 1.588 1.00 0.64 H new ATOM 0 HB3 LEU A 16 4.512 -4.015 2.965 1.00 0.64 H new ATOM 0 HG LEU A 16 1.839 -2.554 3.095 1.00 0.91 H new ATOM 0 HD11 LEU A 16 1.033 -4.620 4.218 1.00 1.35 H new ATOM 0 HD12 LEU A 16 1.578 -4.952 2.557 1.00 1.35 H new ATOM 0 HD13 LEU A 16 2.617 -5.382 3.937 1.00 1.35 H new ATOM 0 HD21 LEU A 16 2.071 -2.801 5.543 1.00 1.28 H new ATOM 0 HD22 LEU A 16 3.682 -3.522 5.315 1.00 1.28 H new ATOM 0 HD23 LEU A 16 3.392 -1.828 4.854 1.00 1.28 H new ATOM 284 N ARG A 17 5.330 -2.200 0.134 1.00 0.43 N ATOM 285 CA ARG A 17 6.406 -2.342 -0.886 1.00 0.45 C ATOM 286 C ARG A 17 6.947 -0.940 -1.201 1.00 0.36 C ATOM 287 O ARG A 17 8.133 -0.782 -1.429 1.00 0.36 O ATOM 288 CB ARG A 17 5.841 -2.972 -2.172 1.00 0.68 C ATOM 289 CG ARG A 17 5.425 -4.450 -1.965 1.00 1.16 C ATOM 290 CD ARG A 17 4.855 -4.981 -3.303 1.00 1.67 C ATOM 291 NE ARG A 17 4.456 -6.422 -3.166 1.00 2.32 N ATOM 292 CZ ARG A 17 3.854 -7.087 -4.126 1.00 3.04 C ATOM 293 NH1 ARG A 17 3.506 -6.478 -5.229 1.00 3.36 N ATOM 294 NH2 ARG A 17 3.604 -8.360 -3.967 1.00 3.96 N ATOM 0 H ARG A 17 4.380 -2.204 -0.238 1.00 0.43 H new ATOM 0 HA ARG A 17 7.198 -2.986 -0.504 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.978 -2.397 -2.508 1.00 0.68 H new ATOM 0 HB3 ARG A 17 6.589 -2.914 -2.962 1.00 0.68 H new ATOM 0 HG2 ARG A 17 6.282 -5.047 -1.653 1.00 1.16 H new ATOM 0 HG3 ARG A 17 4.678 -4.528 -1.175 1.00 1.16 H new ATOM 0 HD2 ARG A 17 3.992 -4.385 -3.600 1.00 1.67 H new ATOM 0 HD3 ARG A 17 5.601 -4.877 -4.091 1.00 1.67 H new ATOM 0 HE ARG A 17 4.661 -6.905 -2.291 1.00 2.32 H new ATOM 0 HH11 ARG A 17 3.702 -5.484 -5.346 1.00 3.36 H new ATOM 0 HH12 ARG A 17 3.039 -6.997 -5.973 1.00 3.36 H new ATOM 0 HH21 ARG A 17 3.876 -8.829 -3.103 1.00 3.96 H new ATOM 0 HH22 ARG A 17 3.137 -8.884 -4.707 1.00 3.96 H new ATOM 308 N ILE A 18 6.069 0.032 -1.216 1.00 0.37 N ATOM 309 CA ILE A 18 6.488 1.439 -1.505 1.00 0.38 C ATOM 310 C ILE A 18 7.596 1.891 -0.551 1.00 0.28 C ATOM 311 O ILE A 18 8.635 2.346 -0.993 1.00 0.32 O ATOM 312 CB ILE A 18 5.279 2.407 -1.365 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.226 2.074 -2.458 1.00 0.66 C ATOM 314 CG2 ILE A 18 5.727 3.873 -1.512 1.00 0.60 C ATOM 315 CD1 ILE A 18 2.972 2.968 -2.374 1.00 0.83 C ATOM 0 H ILE A 18 5.072 -0.090 -1.039 1.00 0.37 H new ATOM 0 HA ILE A 18 6.864 1.464 -2.528 1.00 0.38 H new ATOM 0 HB ILE A 18 4.843 2.279 -0.374 1.00 0.52 H new ATOM 0 HG12 ILE A 18 4.682 2.188 -3.442 1.00 0.66 H new ATOM 0 HG13 ILE A 18 3.929 1.030 -2.363 1.00 0.66 H new ATOM 0 HG21 ILE A 18 4.863 4.529 -1.410 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.456 4.110 -0.737 1.00 0.60 H new ATOM 0 HG23 ILE A 18 6.180 4.019 -2.493 1.00 0.60 H new ATOM 0 HD11 ILE A 18 2.273 2.689 -3.162 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.495 2.836 -1.403 1.00 0.83 H new ATOM 0 HD13 ILE A 18 3.260 4.012 -2.498 1.00 0.83 H new ATOM 327 N MET A 19 7.364 1.759 0.732 1.00 0.29 N ATOM 328 CA MET A 19 8.392 2.183 1.721 1.00 0.37 C ATOM 329 C MET A 19 9.668 1.373 1.549 1.00 0.36 C ATOM 330 O MET A 19 10.751 1.907 1.691 1.00 0.46 O ATOM 331 CB MET A 19 7.833 2.029 3.159 1.00 0.57 C ATOM 332 CG MET A 19 7.450 0.606 3.552 1.00 1.08 C ATOM 333 SD MET A 19 6.885 0.481 5.266 1.00 2.26 S ATOM 334 CE MET A 19 6.543 -1.291 5.355 1.00 2.74 C ATOM 0 H MET A 19 6.508 1.376 1.133 1.00 0.29 H new ATOM 0 HA MET A 19 8.635 3.232 1.550 1.00 0.37 H new ATOM 0 HB2 MET A 19 8.579 2.396 3.864 1.00 0.57 H new ATOM 0 HB3 MET A 19 6.955 2.667 3.262 1.00 0.57 H new ATOM 0 HG2 MET A 19 6.663 0.250 2.888 1.00 1.08 H new ATOM 0 HG3 MET A 19 8.309 -0.050 3.409 1.00 1.08 H new ATOM 0 HE1 MET A 19 5.501 -1.447 5.633 1.00 2.74 H new ATOM 0 HE2 MET A 19 6.732 -1.747 4.383 1.00 2.74 H new ATOM 0 HE3 MET A 19 7.190 -1.749 6.103 1.00 2.74 H new ATOM 344 N ARG A 20 9.533 0.105 1.244 1.00 0.38 N ATOM 345 CA ARG A 20 10.750 -0.745 1.054 1.00 0.56 C ATOM 346 C ARG A 20 11.528 -0.248 -0.172 1.00 0.59 C ATOM 347 O ARG A 20 12.744 -0.251 -0.174 1.00 0.78 O ATOM 348 CB ARG A 20 10.347 -2.211 0.836 1.00 0.66 C ATOM 349 CG ARG A 20 9.755 -2.819 2.117 1.00 1.10 C ATOM 350 CD ARG A 20 9.518 -4.329 1.920 1.00 1.64 C ATOM 351 NE ARG A 20 10.845 -5.026 1.810 1.00 2.22 N ATOM 352 CZ ARG A 20 10.968 -6.271 1.407 1.00 2.98 C ATOM 353 NH1 ARG A 20 9.909 -6.960 1.088 1.00 3.39 N ATOM 354 NH2 ARG A 20 12.160 -6.799 1.334 1.00 3.85 N ATOM 0 H ARG A 20 8.641 -0.375 1.119 1.00 0.38 H new ATOM 0 HA ARG A 20 11.373 -0.676 1.946 1.00 0.56 H new ATOM 0 HB2 ARG A 20 9.617 -2.274 0.029 1.00 0.66 H new ATOM 0 HB3 ARG A 20 11.218 -2.788 0.525 1.00 0.66 H new ATOM 0 HG2 ARG A 20 10.433 -2.655 2.955 1.00 1.10 H new ATOM 0 HG3 ARG A 20 8.816 -2.324 2.365 1.00 1.10 H new ATOM 0 HD2 ARG A 20 8.950 -4.733 2.758 1.00 1.64 H new ATOM 0 HD3 ARG A 20 8.927 -4.502 1.021 1.00 1.64 H new ATOM 0 HE ARG A 20 11.688 -4.509 2.059 1.00 2.22 H new ATOM 0 HH11 ARG A 20 8.985 -6.533 1.151 1.00 3.39 H new ATOM 0 HH12 ARG A 20 10.004 -7.926 0.775 1.00 3.39 H new ATOM 0 HH21 ARG A 20 12.979 -6.246 1.588 1.00 3.85 H new ATOM 0 HH22 ARG A 20 12.272 -7.764 1.023 1.00 3.85 H new ATOM 368 N LEU A 21 10.802 0.150 -1.186 1.00 0.49 N ATOM 369 CA LEU A 21 11.451 0.663 -2.426 1.00 0.64 C ATOM 370 C LEU A 21 12.175 1.973 -2.095 1.00 0.72 C ATOM 371 O LEU A 21 13.273 2.206 -2.564 1.00 0.93 O ATOM 372 CB LEU A 21 10.359 0.888 -3.493 1.00 0.66 C ATOM 373 CG LEU A 21 10.951 1.348 -4.852 1.00 1.10 C ATOM 374 CD1 LEU A 21 11.843 0.253 -5.457 1.00 1.78 C ATOM 375 CD2 LEU A 21 9.805 1.661 -5.820 1.00 1.90 C ATOM 0 H LEU A 21 9.782 0.141 -1.206 1.00 0.49 H new ATOM 0 HA LEU A 21 12.179 -0.050 -2.813 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.799 -0.036 -3.637 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.652 1.637 -3.135 1.00 0.66 H new ATOM 0 HG LEU A 21 11.558 2.238 -4.686 1.00 1.10 H new ATOM 0 HD11 LEU A 21 12.247 0.597 -6.409 1.00 1.78 H new ATOM 0 HD12 LEU A 21 12.663 0.033 -4.773 1.00 1.78 H new ATOM 0 HD13 LEU A 21 11.253 -0.649 -5.618 1.00 1.78 H new ATOM 0 HD21 LEU A 21 10.215 1.985 -6.777 1.00 1.90 H new ATOM 0 HD22 LEU A 21 9.200 0.767 -5.969 1.00 1.90 H new ATOM 0 HD23 LEU A 21 9.184 2.454 -5.404 1.00 1.90 H new ATOM 387 N LEU A 22 11.519 2.790 -1.307 1.00 0.62 N ATOM 388 CA LEU A 22 12.109 4.100 -0.894 1.00 0.77 C ATOM 389 C LEU A 22 13.334 3.870 -0.004 1.00 0.88 C ATOM 390 O LEU A 22 14.341 4.536 -0.153 1.00 1.10 O ATOM 391 CB LEU A 22 11.066 4.926 -0.113 1.00 0.76 C ATOM 392 CG LEU A 22 9.812 5.260 -0.953 1.00 1.00 C ATOM 393 CD1 LEU A 22 8.792 5.994 -0.067 1.00 1.43 C ATOM 394 CD2 LEU A 22 10.176 6.149 -2.149 1.00 1.33 C ATOM 0 H LEU A 22 10.590 2.602 -0.929 1.00 0.62 H new ATOM 0 HA LEU A 22 12.408 4.643 -1.791 1.00 0.77 H new ATOM 0 HB2 LEU A 22 10.764 4.373 0.777 1.00 0.76 H new ATOM 0 HB3 LEU A 22 11.526 5.853 0.228 1.00 0.76 H new ATOM 0 HG LEU A 22 9.386 4.330 -1.329 1.00 1.00 H new ATOM 0 HD11 LEU A 22 7.905 6.232 -0.654 1.00 1.43 H new ATOM 0 HD12 LEU A 22 8.512 5.356 0.771 1.00 1.43 H new ATOM 0 HD13 LEU A 22 9.235 6.915 0.311 1.00 1.43 H new ATOM 0 HD21 LEU A 22 9.277 6.370 -2.725 1.00 1.33 H new ATOM 0 HD22 LEU A 22 10.615 7.080 -1.790 1.00 1.33 H new ATOM 0 HD23 LEU A 22 10.894 5.629 -2.783 1.00 1.33 H new ATOM 406 N THR A 23 13.214 2.939 0.907 1.00 0.81 N ATOM 407 CA THR A 23 14.348 2.625 1.826 1.00 1.02 C ATOM 408 C THR A 23 15.060 1.347 1.367 1.00 1.23 C ATOM 409 O THR A 23 15.288 0.430 2.134 1.00 1.86 O ATOM 410 CB THR A 23 13.837 2.428 3.288 1.00 1.02 C ATOM 411 OG1 THR A 23 12.815 1.435 3.322 1.00 1.14 O ATOM 412 CG2 THR A 23 13.208 3.719 3.821 1.00 1.02 C ATOM 0 H THR A 23 12.374 2.380 1.054 1.00 0.81 H new ATOM 0 HA THR A 23 15.044 3.463 1.802 1.00 1.02 H new ATOM 0 HB THR A 23 14.695 2.136 3.893 1.00 1.02 H new ATOM 0 HG1 THR A 23 12.009 1.779 2.883 1.00 1.14 H new ATOM 0 HG21 THR A 23 12.859 3.559 4.841 1.00 1.02 H new ATOM 0 HG22 THR A 23 13.951 4.516 3.813 1.00 1.02 H new ATOM 0 HG23 THR A 23 12.366 4.001 3.189 1.00 1.02 H new ATOM 420 N ARG A 24 15.408 1.335 0.103 1.00 1.49 N ATOM 421 CA ARG A 24 16.106 0.155 -0.480 1.00 1.71 C ATOM 422 C ARG A 24 17.578 0.150 -0.036 1.00 1.81 C ATOM 423 O ARG A 24 18.479 0.369 -0.827 1.00 2.14 O ATOM 424 CB ARG A 24 15.985 0.233 -2.024 1.00 2.04 C ATOM 425 CG ARG A 24 16.513 -1.059 -2.689 1.00 2.31 C ATOM 426 CD ARG A 24 16.250 -0.990 -4.206 1.00 2.49 C ATOM 427 NE ARG A 24 16.773 -2.235 -4.852 1.00 2.92 N ATOM 428 CZ ARG A 24 16.152 -3.392 -4.809 1.00 3.63 C ATOM 429 NH1 ARG A 24 15.060 -3.510 -4.106 1.00 4.05 N ATOM 430 NH2 ARG A 24 16.652 -4.395 -5.467 1.00 4.38 N ATOM 0 H ARG A 24 15.236 2.099 -0.551 1.00 1.49 H new ATOM 0 HA ARG A 24 15.652 -0.772 -0.131 1.00 1.71 H new ATOM 0 HB2 ARG A 24 14.943 0.390 -2.303 1.00 2.04 H new ATOM 0 HB3 ARG A 24 16.546 1.091 -2.393 1.00 2.04 H new ATOM 0 HG2 ARG A 24 17.580 -1.171 -2.497 1.00 2.31 H new ATOM 0 HG3 ARG A 24 16.019 -1.931 -2.261 1.00 2.31 H new ATOM 0 HD2 ARG A 24 15.182 -0.887 -4.398 1.00 2.49 H new ATOM 0 HD3 ARG A 24 16.736 -0.113 -4.632 1.00 2.49 H new ATOM 0 HE ARG A 24 17.660 -2.182 -5.353 1.00 2.92 H new ATOM 0 HH11 ARG A 24 14.694 -2.707 -3.594 1.00 4.05 H new ATOM 0 HH12 ARG A 24 14.572 -4.405 -4.068 1.00 4.05 H new ATOM 0 HH21 ARG A 24 17.511 -4.275 -6.004 1.00 4.38 H new ATOM 0 HH22 ARG A 24 16.185 -5.302 -5.447 1.00 4.38 H new ATOM 444 N LEU A 25 17.765 -0.087 1.232 1.00 1.70 N ATOM 445 CA LEU A 25 19.117 -0.136 1.841 1.00 1.94 C ATOM 446 C LEU A 25 19.079 -0.886 3.185 1.00 2.34 C ATOM 447 O LEU A 25 18.011 -1.377 3.518 1.00 2.75 O ATOM 448 CB LEU A 25 19.635 1.319 2.006 1.00 2.24 C ATOM 449 CG LEU A 25 18.595 2.322 2.566 1.00 2.53 C ATOM 450 CD1 LEU A 25 18.375 2.120 4.070 1.00 3.18 C ATOM 451 CD2 LEU A 25 19.087 3.750 2.290 1.00 2.94 C ATOM 452 OXT LEU A 25 20.120 -0.940 3.823 1.00 2.85 O ATOM 0 H LEU A 25 17.006 -0.254 1.892 1.00 1.70 H new ATOM 0 HA LEU A 25 19.802 -0.685 1.194 1.00 1.94 H new ATOM 0 HB2 LEU A 25 20.501 1.308 2.668 1.00 2.24 H new ATOM 0 HB3 LEU A 25 19.980 1.679 1.036 1.00 2.24 H new ATOM 0 HG LEU A 25 17.639 2.152 2.070 1.00 2.53 H new ATOM 0 HD11 LEU A 25 17.640 2.840 4.430 1.00 3.18 H new ATOM 0 HD12 LEU A 25 18.012 1.108 4.252 1.00 3.18 H new ATOM 0 HD13 LEU A 25 19.317 2.268 4.599 1.00 3.18 H new ATOM 0 HD21 LEU A 25 18.363 4.466 2.680 1.00 2.94 H new ATOM 0 HD22 LEU A 25 20.049 3.904 2.779 1.00 2.94 H new ATOM 0 HD23 LEU A 25 19.198 3.895 1.215 1.00 2.94 H new