USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=6 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+ 173:sc= 0 (180deg=-0.0429) USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000145) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.136 (180deg=-0.821) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.232 F(o=-2.5!,f=-0.23) USER MOD Single : A 19 MET CE :methyl 159:sc= -0.12 (180deg=-0.697) USER MOD Single : A 23 THR OG1 : rot -79:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 5 -12.321 -1.695 2.431 1.00 1.08 N ATOM 72 CA LYS A 5 -11.424 -2.862 2.170 1.00 0.94 C ATOM 73 C LYS A 5 -10.616 -2.553 0.900 1.00 0.79 C ATOM 74 O LYS A 5 -9.427 -2.821 0.837 1.00 0.89 O ATOM 75 CB LYS A 5 -12.293 -4.139 1.985 1.00 1.10 C ATOM 76 CG LYS A 5 -11.439 -5.434 1.876 1.00 1.34 C ATOM 77 CD LYS A 5 -10.921 -5.639 0.434 1.00 1.57 C ATOM 78 CE LYS A 5 -9.988 -6.848 0.356 1.00 1.64 C ATOM 79 NZ LYS A 5 -10.698 -8.129 0.670 1.00 2.56 N ATOM 0 HA LYS A 5 -10.741 -3.036 3.002 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -12.980 -4.231 2.826 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -12.901 -4.033 1.087 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -10.596 -5.376 2.564 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -12.037 -6.294 2.177 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -11.764 -5.781 -0.243 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -10.393 -4.745 0.103 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -9.557 -6.909 -0.643 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -9.161 -6.712 1.053 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -10.061 -8.932 0.491 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -10.985 -8.131 1.670 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -11.542 -8.215 0.068 1.00 2.56 H new ATOM 93 N VAL A 6 -11.292 -1.994 -0.075 1.00 0.81 N ATOM 94 CA VAL A 6 -10.636 -1.639 -1.369 1.00 0.78 C ATOM 95 C VAL A 6 -9.517 -0.631 -1.098 1.00 0.60 C ATOM 96 O VAL A 6 -8.419 -0.808 -1.591 1.00 0.58 O ATOM 97 CB VAL A 6 -11.673 -1.022 -2.337 1.00 1.03 C ATOM 98 CG1 VAL A 6 -11.015 -0.743 -3.706 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.854 -1.977 -2.523 1.00 1.24 C ATOM 0 H VAL A 6 -12.285 -1.766 -0.026 1.00 0.81 H new ATOM 0 HA VAL A 6 -10.222 -2.537 -1.827 1.00 0.78 H new ATOM 0 HB VAL A 6 -12.034 -0.085 -1.912 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.752 -0.309 -4.382 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -10.186 -0.047 -3.576 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.642 -1.676 -4.127 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.577 -1.532 -3.206 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -12.497 -2.921 -2.936 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -13.330 -2.159 -1.559 1.00 1.24 H new ATOM 109 N ALA A 7 -9.843 0.386 -0.337 1.00 0.57 N ATOM 110 CA ALA A 7 -8.849 1.436 0.011 1.00 0.47 C ATOM 111 C ALA A 7 -7.651 0.805 0.723 1.00 0.34 C ATOM 112 O ALA A 7 -6.525 1.134 0.408 1.00 0.31 O ATOM 113 CB ALA A 7 -9.521 2.478 0.908 1.00 0.59 C ATOM 0 H ALA A 7 -10.771 0.530 0.061 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.489 1.922 -0.896 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -8.800 3.253 1.169 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.361 2.927 0.378 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.882 1.997 1.817 1.00 0.59 H new ATOM 119 N ASP A 8 -7.914 -0.068 1.667 1.00 0.37 N ATOM 120 CA ASP A 8 -6.807 -0.744 2.406 1.00 0.35 C ATOM 121 C ASP A 8 -5.937 -1.506 1.419 1.00 0.27 C ATOM 122 O ASP A 8 -4.725 -1.361 1.416 1.00 0.29 O ATOM 123 CB ASP A 8 -7.377 -1.730 3.446 1.00 0.50 C ATOM 124 CG ASP A 8 -8.176 -1.016 4.548 1.00 0.76 C ATOM 125 OD1 ASP A 8 -8.111 0.201 4.621 1.00 1.31 O ATOM 126 OD2 ASP A 8 -8.827 -1.742 5.288 1.00 1.20 O ATOM 0 H ASP A 8 -8.853 -0.341 1.956 1.00 0.37 H new ATOM 0 HA ASP A 8 -6.215 0.012 2.922 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -8.020 -2.453 2.944 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -6.559 -2.291 3.898 1.00 0.50 H new ATOM 131 N LYS A 9 -6.588 -2.295 0.594 1.00 0.31 N ATOM 132 CA LYS A 9 -5.863 -3.101 -0.426 1.00 0.38 C ATOM 133 C LYS A 9 -5.403 -2.249 -1.627 1.00 0.38 C ATOM 134 O LYS A 9 -5.345 -2.725 -2.747 1.00 0.59 O ATOM 135 CB LYS A 9 -6.783 -4.246 -0.911 1.00 0.57 C ATOM 136 CG LYS A 9 -6.935 -5.375 0.135 1.00 1.33 C ATOM 137 CD LYS A 9 -5.616 -6.132 0.324 1.00 1.80 C ATOM 138 CE LYS A 9 -5.744 -7.343 1.245 1.00 2.26 C ATOM 139 NZ LYS A 9 -6.034 -6.918 2.650 1.00 2.79 N ATOM 0 H LYS A 9 -7.601 -2.412 0.589 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.965 -3.506 0.040 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.767 -3.840 -1.147 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -6.380 -4.663 -1.834 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -7.255 -4.952 1.087 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -7.713 -6.068 -0.184 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -5.251 -6.461 -0.649 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -4.869 -5.451 0.732 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -6.541 -7.995 0.886 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -4.822 -7.923 1.220 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -6.100 -7.758 3.260 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -5.269 -6.301 2.991 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -6.935 -6.399 2.677 1.00 2.79 H new ATOM 153 N VAL A 10 -5.083 -1.012 -1.339 1.00 0.31 N ATOM 154 CA VAL A 10 -4.607 -0.053 -2.372 1.00 0.38 C ATOM 155 C VAL A 10 -3.625 0.923 -1.727 1.00 0.38 C ATOM 156 O VAL A 10 -2.528 1.101 -2.219 1.00 0.51 O ATOM 157 CB VAL A 10 -5.799 0.740 -2.984 1.00 0.44 C ATOM 158 CG1 VAL A 10 -5.283 1.987 -3.744 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.545 -0.153 -3.991 1.00 0.57 C ATOM 0 H VAL A 10 -5.135 -0.619 -0.399 1.00 0.31 H new ATOM 0 HA VAL A 10 -4.118 -0.610 -3.171 1.00 0.38 H new ATOM 0 HB VAL A 10 -6.461 1.047 -2.174 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -6.128 2.531 -4.166 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -4.742 2.635 -3.055 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -4.616 1.674 -4.547 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -7.380 0.401 -4.420 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.862 -0.454 -4.786 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.922 -1.040 -3.481 1.00 0.57 H new ATOM 169 N LEU A 11 -4.040 1.525 -0.644 1.00 0.32 N ATOM 170 CA LEU A 11 -3.180 2.501 0.072 1.00 0.40 C ATOM 171 C LEU A 11 -2.110 1.798 0.905 1.00 0.42 C ATOM 172 O LEU A 11 -0.961 1.726 0.505 1.00 0.51 O ATOM 173 CB LEU A 11 -4.092 3.375 0.981 1.00 0.45 C ATOM 174 CG LEU A 11 -3.288 4.337 1.898 1.00 0.56 C ATOM 175 CD1 LEU A 11 -2.590 5.416 1.062 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.238 4.992 2.907 1.00 0.65 C ATOM 0 H LEU A 11 -4.956 1.376 -0.221 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.659 3.125 -0.654 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -4.768 3.958 0.356 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -4.711 2.724 1.599 1.00 0.45 H new ATOM 0 HG LEU A 11 -2.527 3.766 2.430 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.031 6.081 1.720 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -1.906 4.944 0.357 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.336 5.991 0.514 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -3.675 5.667 3.551 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.004 5.554 2.373 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -4.711 4.221 3.515 1.00 0.65 H new ATOM 188 N LEU A 12 -2.509 1.281 2.041 1.00 0.41 N ATOM 189 CA LEU A 12 -1.541 0.587 2.927 1.00 0.48 C ATOM 190 C LEU A 12 -1.053 -0.723 2.329 1.00 0.50 C ATOM 191 O LEU A 12 0.100 -1.073 2.511 1.00 0.60 O ATOM 192 CB LEU A 12 -2.211 0.375 4.323 1.00 0.57 C ATOM 193 CG LEU A 12 -3.559 -0.389 4.289 1.00 0.94 C ATOM 194 CD1 LEU A 12 -3.338 -1.898 4.472 1.00 1.57 C ATOM 195 CD2 LEU A 12 -4.471 0.130 5.410 1.00 1.60 C ATOM 0 H LEU A 12 -3.467 1.313 2.388 1.00 0.41 H new ATOM 0 HA LEU A 12 -0.652 1.207 3.040 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -1.517 -0.169 4.964 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -2.373 1.349 4.784 1.00 0.57 H new ATOM 0 HG LEU A 12 -4.026 -0.220 3.319 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.299 -2.412 4.445 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -2.703 -2.273 3.669 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -2.856 -2.081 5.432 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -5.419 -0.407 5.386 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -3.988 -0.029 6.374 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -4.654 1.195 5.267 1.00 1.60 H new ATOM 207 N LEU A 13 -1.911 -1.421 1.631 1.00 0.46 N ATOM 208 CA LEU A 13 -1.483 -2.712 1.016 1.00 0.56 C ATOM 209 C LEU A 13 -0.314 -2.486 0.056 1.00 0.72 C ATOM 210 O LEU A 13 0.660 -3.217 0.083 1.00 1.31 O ATOM 211 CB LEU A 13 -2.698 -3.308 0.301 1.00 0.57 C ATOM 212 CG LEU A 13 -2.576 -4.795 -0.115 1.00 0.58 C ATOM 213 CD1 LEU A 13 -1.785 -4.990 -1.401 1.00 1.04 C ATOM 214 CD2 LEU A 13 -1.954 -5.618 1.034 1.00 0.98 C ATOM 0 H LEU A 13 -2.881 -1.156 1.461 1.00 0.46 H new ATOM 0 HA LEU A 13 -1.130 -3.407 1.778 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.566 -3.203 0.952 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -2.896 -2.716 -0.592 1.00 0.57 H new ATOM 0 HG LEU A 13 -3.586 -5.153 -0.316 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -1.735 -6.052 -1.640 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -2.277 -4.458 -2.215 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -0.776 -4.599 -1.270 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -1.873 -6.662 0.731 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -0.962 -5.229 1.265 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.587 -5.545 1.918 1.00 0.98 H new ATOM 226 N LYS A 14 -0.435 -1.474 -0.768 1.00 0.52 N ATOM 227 CA LYS A 14 0.650 -1.170 -1.743 1.00 0.60 C ATOM 228 C LYS A 14 1.819 -0.552 -0.972 1.00 0.63 C ATOM 229 O LYS A 14 2.970 -0.794 -1.290 1.00 0.81 O ATOM 230 CB LYS A 14 0.128 -0.178 -2.791 1.00 0.64 C ATOM 231 CG LYS A 14 1.202 0.150 -3.852 1.00 1.24 C ATOM 232 CD LYS A 14 1.377 -0.989 -4.873 1.00 1.72 C ATOM 233 CE LYS A 14 0.134 -1.119 -5.768 1.00 1.89 C ATOM 234 NZ LYS A 14 -0.163 0.196 -6.426 1.00 2.51 N ATOM 0 H LYS A 14 -1.239 -0.847 -0.805 1.00 0.52 H new ATOM 0 HA LYS A 14 0.976 -2.077 -2.252 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.752 -0.595 -3.281 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -0.188 0.741 -2.297 1.00 0.64 H new ATOM 0 HG2 LYS A 14 0.926 1.065 -4.375 1.00 1.24 H new ATOM 0 HG3 LYS A 14 2.154 0.341 -3.356 1.00 1.24 H new ATOM 0 HD2 LYS A 14 2.256 -0.798 -5.489 1.00 1.72 H new ATOM 0 HD3 LYS A 14 1.553 -1.929 -4.349 1.00 1.72 H new ATOM 0 HE2 LYS A 14 0.299 -1.885 -6.526 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -0.721 -1.439 -5.173 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -0.720 0.034 -7.289 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 -0.704 0.797 -5.772 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 0.729 0.670 -6.673 1.00 2.51 H new ATOM 248 N GLN A 15 1.481 0.247 0.016 1.00 0.57 N ATOM 249 CA GLN A 15 2.504 0.918 0.861 1.00 0.63 C ATOM 250 C GLN A 15 3.528 -0.075 1.391 1.00 0.54 C ATOM 251 O GLN A 15 4.671 0.291 1.569 1.00 0.50 O ATOM 252 CB GLN A 15 1.793 1.644 2.000 1.00 0.74 C ATOM 253 CG GLN A 15 2.781 2.511 2.823 1.00 0.89 C ATOM 254 CD GLN A 15 2.070 3.701 3.463 1.00 0.95 C ATOM 255 OE1 GLN A 15 0.924 4.101 2.980 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.558 4.288 4.408 1.00 1.00 N flip ATOM 0 H GLN A 15 0.517 0.461 0.271 1.00 0.57 H new ATOM 0 HA GLN A 15 3.056 1.639 0.257 1.00 0.63 H new ATOM 0 HB2 GLN A 15 1.003 2.276 1.594 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.314 0.916 2.654 1.00 0.74 H new ATOM 0 HG2 GLN A 15 3.245 1.901 3.598 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.582 2.868 2.176 1.00 0.89 H new ATOM 0 HE21 GLN A 15 3.452 3.982 4.792 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.073 5.086 4.818 1.00 1.00 H new ATOM 265 N LEU A 16 3.097 -1.288 1.640 1.00 0.56 N ATOM 266 CA LEU A 16 4.028 -2.343 2.149 1.00 0.54 C ATOM 267 C LEU A 16 5.229 -2.438 1.196 1.00 0.43 C ATOM 268 O LEU A 16 6.369 -2.515 1.611 1.00 0.46 O ATOM 269 CB LEU A 16 3.307 -3.710 2.200 1.00 0.64 C ATOM 270 CG LEU A 16 2.119 -3.727 3.189 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.425 -5.097 3.116 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.611 -3.478 4.624 1.00 1.28 C ATOM 0 H LEU A 16 2.133 -1.594 1.511 1.00 0.56 H new ATOM 0 HA LEU A 16 4.360 -2.082 3.154 1.00 0.54 H new ATOM 0 HB2 LEU A 16 2.947 -3.962 1.203 1.00 0.64 H new ATOM 0 HB3 LEU A 16 4.022 -4.482 2.485 1.00 0.64 H new ATOM 0 HG LEU A 16 1.418 -2.937 2.918 1.00 0.91 H new ATOM 0 HD11 LEU A 16 0.586 -5.117 3.811 1.00 1.35 H new ATOM 0 HD12 LEU A 16 1.061 -5.267 2.103 1.00 1.35 H new ATOM 0 HD13 LEU A 16 2.136 -5.879 3.383 1.00 1.35 H new ATOM 0 HD21 LEU A 16 1.762 -3.493 5.307 1.00 1.28 H new ATOM 0 HD22 LEU A 16 3.318 -4.258 4.907 1.00 1.28 H new ATOM 0 HD23 LEU A 16 3.102 -2.506 4.677 1.00 1.28 H new ATOM 284 N ARG A 17 4.922 -2.422 -0.078 1.00 0.43 N ATOM 285 CA ARG A 17 5.981 -2.505 -1.121 1.00 0.45 C ATOM 286 C ARG A 17 6.569 -1.107 -1.328 1.00 0.36 C ATOM 287 O ARG A 17 7.751 -0.981 -1.591 1.00 0.36 O ATOM 288 CB ARG A 17 5.387 -3.023 -2.449 1.00 0.68 C ATOM 289 CG ARG A 17 5.132 -4.541 -2.381 1.00 1.16 C ATOM 290 CD ARG A 17 4.552 -5.030 -3.725 1.00 1.67 C ATOM 291 NE ARG A 17 4.690 -6.521 -3.807 1.00 2.32 N ATOM 292 CZ ARG A 17 3.915 -7.370 -3.165 1.00 3.04 C ATOM 293 NH1 ARG A 17 2.952 -6.939 -2.399 1.00 3.36 N ATOM 294 NH2 ARG A 17 4.138 -8.646 -3.310 1.00 3.96 N ATOM 0 H ARG A 17 3.971 -2.354 -0.440 1.00 0.43 H new ATOM 0 HA ARG A 17 6.759 -3.197 -0.799 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.453 -2.502 -2.662 1.00 0.68 H new ATOM 0 HB3 ARG A 17 6.070 -2.801 -3.269 1.00 0.68 H new ATOM 0 HG2 ARG A 17 6.061 -5.067 -2.162 1.00 1.16 H new ATOM 0 HG3 ARG A 17 4.439 -4.768 -1.571 1.00 1.16 H new ATOM 0 HD2 ARG A 17 3.503 -4.745 -3.808 1.00 1.67 H new ATOM 0 HD3 ARG A 17 5.077 -4.558 -4.555 1.00 1.67 H new ATOM 0 HE ARG A 17 5.430 -6.901 -4.397 1.00 2.32 H new ATOM 0 HH11 ARG A 17 2.794 -5.937 -2.293 1.00 3.36 H new ATOM 0 HH12 ARG A 17 2.356 -7.604 -1.905 1.00 3.36 H new ATOM 0 HH21 ARG A 17 4.898 -8.966 -3.910 1.00 3.96 H new ATOM 0 HH22 ARG A 17 3.552 -9.325 -2.824 1.00 3.96 H new ATOM 308 N ILE A 18 5.744 -0.095 -1.214 1.00 0.37 N ATOM 309 CA ILE A 18 6.247 1.306 -1.391 1.00 0.38 C ATOM 310 C ILE A 18 7.362 1.585 -0.377 1.00 0.28 C ATOM 311 O ILE A 18 8.419 2.052 -0.752 1.00 0.32 O ATOM 312 CB ILE A 18 5.092 2.328 -1.183 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.042 2.128 -2.308 1.00 0.66 C ATOM 314 CG2 ILE A 18 5.631 3.770 -1.215 1.00 0.60 C ATOM 315 CD1 ILE A 18 2.852 3.098 -2.195 1.00 0.83 C ATOM 0 H ILE A 18 4.749 -0.176 -1.007 1.00 0.37 H new ATOM 0 HA ILE A 18 6.635 1.412 -2.404 1.00 0.38 H new ATOM 0 HB ILE A 18 4.632 2.161 -0.209 1.00 0.52 H new ATOM 0 HG12 ILE A 18 4.524 2.263 -3.276 1.00 0.66 H new ATOM 0 HG13 ILE A 18 3.673 1.103 -2.276 1.00 0.66 H new ATOM 0 HG21 ILE A 18 4.808 4.469 -1.068 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.366 3.902 -0.421 1.00 0.60 H new ATOM 0 HG23 ILE A 18 6.102 3.961 -2.179 1.00 0.60 H new ATOM 0 HD11 ILE A 18 2.151 2.910 -3.009 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.349 2.947 -1.240 1.00 0.83 H new ATOM 0 HD13 ILE A 18 3.213 4.125 -2.256 1.00 0.83 H new ATOM 327 N MET A 19 7.119 1.293 0.874 1.00 0.29 N ATOM 328 CA MET A 19 8.138 1.530 1.931 1.00 0.37 C ATOM 329 C MET A 19 9.376 0.691 1.645 1.00 0.36 C ATOM 330 O MET A 19 10.493 1.138 1.846 1.00 0.46 O ATOM 331 CB MET A 19 7.562 1.156 3.305 1.00 0.57 C ATOM 332 CG MET A 19 6.408 2.073 3.720 1.00 1.08 C ATOM 333 SD MET A 19 5.752 1.721 5.369 1.00 2.26 S ATOM 334 CE MET A 19 7.219 2.095 6.361 1.00 2.74 C ATOM 0 H MET A 19 6.242 0.894 1.210 1.00 0.29 H new ATOM 0 HA MET A 19 8.411 2.585 1.936 1.00 0.37 H new ATOM 0 HB2 MET A 19 7.213 0.124 3.281 1.00 0.57 H new ATOM 0 HB3 MET A 19 8.352 1.208 4.054 1.00 0.57 H new ATOM 0 HG2 MET A 19 6.749 3.108 3.688 1.00 1.08 H new ATOM 0 HG3 MET A 19 5.603 1.980 2.991 1.00 1.08 H new ATOM 0 HE1 MET A 19 6.921 2.298 7.390 1.00 2.74 H new ATOM 0 HE2 MET A 19 7.898 1.243 6.341 1.00 2.74 H new ATOM 0 HE3 MET A 19 7.723 2.970 5.950 1.00 2.74 H new ATOM 344 N ARG A 20 9.151 -0.516 1.181 1.00 0.38 N ATOM 345 CA ARG A 20 10.296 -1.411 0.866 1.00 0.56 C ATOM 346 C ARG A 20 11.101 -0.808 -0.283 1.00 0.59 C ATOM 347 O ARG A 20 12.315 -0.822 -0.241 1.00 0.78 O ATOM 348 CB ARG A 20 9.768 -2.816 0.472 1.00 0.66 C ATOM 349 CG ARG A 20 10.935 -3.744 0.038 1.00 1.10 C ATOM 350 CD ARG A 20 11.931 -3.958 1.208 1.00 1.64 C ATOM 351 NE ARG A 20 13.300 -4.219 0.661 1.00 2.22 N ATOM 352 CZ ARG A 20 14.370 -4.290 1.432 1.00 2.98 C ATOM 353 NH1 ARG A 20 14.281 -4.232 2.735 1.00 3.39 N ATOM 354 NH2 ARG A 20 15.542 -4.426 0.871 1.00 3.85 N ATOM 0 H ARG A 20 8.227 -0.913 1.010 1.00 0.38 H new ATOM 0 HA ARG A 20 10.938 -1.512 1.741 1.00 0.56 H new ATOM 0 HB2 ARG A 20 9.239 -3.260 1.315 1.00 0.66 H new ATOM 0 HB3 ARG A 20 9.049 -2.724 -0.342 1.00 0.66 H new ATOM 0 HG2 ARG A 20 10.539 -4.705 -0.289 1.00 1.10 H new ATOM 0 HG3 ARG A 20 11.456 -3.307 -0.814 1.00 1.10 H new ATOM 0 HD2 ARG A 20 11.947 -3.078 1.851 1.00 1.64 H new ATOM 0 HD3 ARG A 20 11.609 -4.797 1.824 1.00 1.64 H new ATOM 0 HE ARG A 20 13.410 -4.347 -0.345 1.00 2.22 H new ATOM 0 HH11 ARG A 20 13.369 -4.130 3.180 1.00 3.39 H new ATOM 0 HH12 ARG A 20 15.124 -4.289 3.307 1.00 3.39 H new ATOM 0 HH21 ARG A 20 15.618 -4.475 -0.145 1.00 3.85 H new ATOM 0 HH22 ARG A 20 16.381 -4.483 1.449 1.00 3.85 H new ATOM 368 N LEU A 21 10.407 -0.308 -1.274 1.00 0.49 N ATOM 369 CA LEU A 21 11.077 0.310 -2.453 1.00 0.64 C ATOM 370 C LEU A 21 11.865 1.549 -2.010 1.00 0.72 C ATOM 371 O LEU A 21 13.000 1.733 -2.418 1.00 0.93 O ATOM 372 CB LEU A 21 9.978 0.669 -3.486 1.00 0.66 C ATOM 373 CG LEU A 21 10.496 1.011 -4.917 1.00 1.10 C ATOM 374 CD1 LEU A 21 11.150 2.398 -4.967 1.00 1.78 C ATOM 375 CD2 LEU A 21 11.521 -0.038 -5.389 1.00 1.90 C ATOM 0 H LEU A 21 9.388 -0.303 -1.314 1.00 0.49 H new ATOM 0 HA LEU A 21 11.788 -0.379 -2.909 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.284 -0.168 -3.559 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.412 1.521 -3.109 1.00 0.66 H new ATOM 0 HG LEU A 21 9.629 1.007 -5.577 1.00 1.10 H new ATOM 0 HD11 LEU A 21 11.498 2.600 -5.980 1.00 1.78 H new ATOM 0 HD12 LEU A 21 10.421 3.155 -4.676 1.00 1.78 H new ATOM 0 HD13 LEU A 21 11.996 2.426 -4.280 1.00 1.78 H new ATOM 0 HD21 LEU A 21 11.870 0.219 -6.389 1.00 1.90 H new ATOM 0 HD22 LEU A 21 12.367 -0.054 -4.702 1.00 1.90 H new ATOM 0 HD23 LEU A 21 11.052 -1.022 -5.410 1.00 1.90 H new ATOM 387 N LEU A 22 11.232 2.359 -1.198 1.00 0.62 N ATOM 388 CA LEU A 22 11.895 3.596 -0.692 1.00 0.77 C ATOM 389 C LEU A 22 13.185 3.257 0.059 1.00 0.88 C ATOM 390 O LEU A 22 14.233 3.804 -0.230 1.00 1.10 O ATOM 391 CB LEU A 22 10.950 4.349 0.271 1.00 0.76 C ATOM 392 CG LEU A 22 9.643 4.819 -0.399 1.00 1.00 C ATOM 393 CD1 LEU A 22 8.702 5.373 0.686 1.00 1.43 C ATOM 394 CD2 LEU A 22 9.915 5.920 -1.429 1.00 1.33 C ATOM 0 H LEU A 22 10.279 2.214 -0.863 1.00 0.62 H new ATOM 0 HA LEU A 22 12.132 4.222 -1.553 1.00 0.77 H new ATOM 0 HB2 LEU A 22 10.706 3.699 1.111 1.00 0.76 H new ATOM 0 HB3 LEU A 22 11.473 5.214 0.679 1.00 0.76 H new ATOM 0 HG LEU A 22 9.189 3.971 -0.911 1.00 1.00 H new ATOM 0 HD11 LEU A 22 7.773 5.709 0.225 1.00 1.43 H new ATOM 0 HD12 LEU A 22 8.484 4.590 1.413 1.00 1.43 H new ATOM 0 HD13 LEU A 22 9.182 6.212 1.190 1.00 1.43 H new ATOM 0 HD21 LEU A 22 8.975 6.232 -1.885 1.00 1.33 H new ATOM 0 HD22 LEU A 22 10.379 6.774 -0.935 1.00 1.33 H new ATOM 0 HD23 LEU A 22 10.584 5.539 -2.201 1.00 1.33 H new ATOM 406 N THR A 23 13.069 2.359 1.007 1.00 0.81 N ATOM 407 CA THR A 23 14.261 1.962 1.801 1.00 1.02 C ATOM 408 C THR A 23 15.218 1.069 1.019 1.00 1.23 C ATOM 409 O THR A 23 16.334 1.467 0.746 1.00 1.86 O ATOM 410 CB THR A 23 13.800 1.220 3.095 1.00 1.02 C ATOM 411 OG1 THR A 23 12.886 0.190 2.718 1.00 1.14 O ATOM 412 CG2 THR A 23 13.077 2.173 4.053 1.00 1.02 C ATOM 0 H THR A 23 12.201 1.888 1.261 1.00 0.81 H new ATOM 0 HA THR A 23 14.801 2.875 2.052 1.00 1.02 H new ATOM 0 HB THR A 23 14.678 0.816 3.598 1.00 1.02 H new ATOM 0 HG1 THR A 23 12.002 0.581 2.553 1.00 1.14 H new ATOM 0 HG21 THR A 23 12.768 1.627 4.945 1.00 1.02 H new ATOM 0 HG22 THR A 23 13.750 2.982 4.338 1.00 1.02 H new ATOM 0 HG23 THR A 23 12.198 2.588 3.559 1.00 1.02 H new ATOM 420 N ARG A 24 14.748 -0.102 0.673 1.00 1.49 N ATOM 421 CA ARG A 24 15.557 -1.102 -0.085 1.00 1.71 C ATOM 422 C ARG A 24 16.927 -1.321 0.573 1.00 1.81 C ATOM 423 O ARG A 24 17.949 -1.335 -0.088 1.00 2.14 O ATOM 424 CB ARG A 24 15.760 -0.635 -1.560 1.00 2.04 C ATOM 425 CG ARG A 24 14.589 -1.084 -2.442 1.00 2.31 C ATOM 426 CD ARG A 24 14.900 -0.777 -3.925 1.00 2.49 C ATOM 427 NE ARG A 24 14.853 0.701 -4.163 1.00 2.92 N ATOM 428 CZ ARG A 24 15.080 1.232 -5.346 1.00 3.63 C ATOM 429 NH1 ARG A 24 15.178 0.470 -6.409 1.00 4.05 N ATOM 430 NH2 ARG A 24 15.198 2.529 -5.454 1.00 4.38 N ATOM 0 H ARG A 24 13.803 -0.416 0.893 1.00 1.49 H new ATOM 0 HA ARG A 24 15.009 -2.044 -0.075 1.00 1.71 H new ATOM 0 HB2 ARG A 24 15.850 0.451 -1.593 1.00 2.04 H new ATOM 0 HB3 ARG A 24 16.692 -1.044 -1.950 1.00 2.04 H new ATOM 0 HG2 ARG A 24 14.413 -2.152 -2.312 1.00 2.31 H new ATOM 0 HG3 ARG A 24 13.676 -0.571 -2.139 1.00 2.31 H new ATOM 0 HD2 ARG A 24 15.885 -1.165 -4.186 1.00 2.49 H new ATOM 0 HD3 ARG A 24 14.178 -1.280 -4.568 1.00 2.49 H new ATOM 0 HE ARG A 24 14.637 1.318 -3.380 1.00 2.92 H new ATOM 0 HH11 ARG A 24 15.078 -0.541 -6.322 1.00 4.05 H new ATOM 0 HH12 ARG A 24 15.354 0.889 -7.322 1.00 4.05 H new ATOM 0 HH21 ARG A 24 15.114 3.119 -4.626 1.00 4.38 H new ATOM 0 HH22 ARG A 24 15.374 2.951 -6.366 1.00 4.38 H new ATOM 444 N LEU A 25 16.883 -1.503 1.868 1.00 1.70 N ATOM 445 CA LEU A 25 18.142 -1.729 2.624 1.00 1.94 C ATOM 446 C LEU A 25 18.446 -3.239 2.603 1.00 2.34 C ATOM 447 O LEU A 25 17.499 -4.004 2.751 1.00 2.75 O ATOM 448 CB LEU A 25 17.970 -1.258 4.084 1.00 2.24 C ATOM 449 CG LEU A 25 17.707 0.264 4.197 1.00 2.53 C ATOM 450 CD1 LEU A 25 17.452 0.627 5.673 1.00 3.18 C ATOM 451 CD2 LEU A 25 18.931 1.053 3.699 1.00 2.94 C ATOM 452 OXT LEU A 25 19.615 -3.552 2.438 1.00 2.85 O ATOM 0 H LEU A 25 16.031 -1.504 2.429 1.00 1.70 H new ATOM 0 HA LEU A 25 18.959 -1.168 2.170 1.00 1.94 H new ATOM 0 HB2 LEU A 25 17.142 -1.800 4.541 1.00 2.24 H new ATOM 0 HB3 LEU A 25 18.867 -1.510 4.650 1.00 2.24 H new ATOM 0 HG LEU A 25 16.839 0.519 3.588 1.00 2.53 H new ATOM 0 HD11 LEU A 25 17.266 1.698 5.758 1.00 3.18 H new ATOM 0 HD12 LEU A 25 16.584 0.078 6.038 1.00 3.18 H new ATOM 0 HD13 LEU A 25 18.325 0.362 6.269 1.00 3.18 H new ATOM 0 HD21 LEU A 25 18.734 2.122 3.783 1.00 2.94 H new ATOM 0 HD22 LEU A 25 19.801 0.795 4.304 1.00 2.94 H new ATOM 0 HD23 LEU A 25 19.127 0.801 2.657 1.00 2.94 H new