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+ 161:sc= -0.0345 (180deg=-0.314) USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0222) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl -157:sc= 0 (180deg=-0.776) USER MOD Single : A 23 THR OG1 : rot -83:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 5 -12.080 -1.285 2.328 1.00 1.08 N ATOM 72 CA LYS A 5 -11.129 -2.435 2.261 1.00 0.94 C ATOM 73 C LYS A 5 -10.259 -2.369 1.003 1.00 0.79 C ATOM 74 O LYS A 5 -9.112 -2.786 1.022 1.00 0.89 O ATOM 75 CB LYS A 5 -11.933 -3.764 2.299 1.00 1.10 C ATOM 76 CG LYS A 5 -10.987 -4.992 2.329 1.00 1.34 C ATOM 77 CD LYS A 5 -10.085 -4.947 3.587 1.00 1.57 C ATOM 78 CE LYS A 5 -9.057 -6.079 3.549 1.00 1.64 C ATOM 79 NZ LYS A 5 -8.261 -6.107 4.819 1.00 2.56 N ATOM 0 HA LYS A 5 -10.460 -2.387 3.120 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -12.578 -3.777 3.178 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -12.583 -3.824 1.426 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -11.573 -5.911 2.327 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -10.369 -5.005 1.431 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -9.574 -3.986 3.641 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -10.698 -5.034 4.484 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -9.564 -7.034 3.409 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -8.390 -5.944 2.697 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -7.568 -6.881 4.777 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -7.763 -5.202 4.936 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -8.900 -6.258 5.626 1.00 2.56 H new ATOM 93 N VAL A 6 -10.819 -1.852 -0.067 1.00 0.81 N ATOM 94 CA VAL A 6 -10.034 -1.749 -1.332 1.00 0.78 C ATOM 95 C VAL A 6 -8.823 -0.852 -1.065 1.00 0.60 C ATOM 96 O VAL A 6 -7.755 -1.100 -1.598 1.00 0.58 O ATOM 97 CB VAL A 6 -10.919 -1.156 -2.461 1.00 1.03 C ATOM 98 CG1 VAL A 6 -10.059 -0.871 -3.713 1.00 1.13 C ATOM 99 CG2 VAL A 6 -11.995 -2.192 -2.842 1.00 1.24 C ATOM 0 H VAL A 6 -11.776 -1.501 -0.116 1.00 0.81 H new ATOM 0 HA VAL A 6 -9.700 -2.735 -1.655 1.00 0.78 H new ATOM 0 HB VAL A 6 -11.375 -0.230 -2.110 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -10.688 -0.455 -4.500 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -9.274 -0.158 -3.461 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -9.607 -1.799 -4.063 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -12.624 -1.788 -3.635 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -11.513 -3.105 -3.191 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -12.609 -2.416 -1.970 1.00 1.24 H new ATOM 109 N ALA A 7 -9.022 0.159 -0.252 1.00 0.57 N ATOM 110 CA ALA A 7 -7.902 1.084 0.079 1.00 0.47 C ATOM 111 C ALA A 7 -6.795 0.257 0.742 1.00 0.34 C ATOM 112 O ALA A 7 -5.636 0.430 0.431 1.00 0.31 O ATOM 113 CB ALA A 7 -8.405 2.169 1.028 1.00 0.59 C ATOM 0 H ALA A 7 -9.912 0.380 0.194 1.00 0.57 H new ATOM 0 HA ALA A 7 -7.515 1.569 -0.817 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -7.587 2.847 1.272 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -9.209 2.728 0.549 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -8.779 1.708 1.942 1.00 0.59 H new ATOM 119 N ASP A 8 -7.169 -0.618 1.645 1.00 0.37 N ATOM 120 CA ASP A 8 -6.171 -1.483 2.339 1.00 0.35 C ATOM 121 C ASP A 8 -5.455 -2.344 1.301 1.00 0.27 C ATOM 122 O ASP A 8 -4.250 -2.476 1.324 1.00 0.29 O ATOM 123 CB ASP A 8 -6.851 -2.432 3.340 1.00 0.50 C ATOM 124 CG ASP A 8 -7.539 -1.706 4.501 1.00 0.76 C ATOM 125 OD1 ASP A 8 -8.381 -0.873 4.213 1.00 1.31 O ATOM 126 OD2 ASP A 8 -7.200 -2.031 5.629 1.00 1.20 O ATOM 0 H ASP A 8 -8.136 -0.769 1.932 1.00 0.37 H new ATOM 0 HA ASP A 8 -5.477 -0.833 2.873 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -7.589 -3.036 2.812 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -6.105 -3.118 3.742 1.00 0.50 H new ATOM 131 N LYS A 9 -6.235 -2.916 0.420 1.00 0.31 N ATOM 132 CA LYS A 9 -5.683 -3.788 -0.657 1.00 0.38 C ATOM 133 C LYS A 9 -4.737 -3.077 -1.634 1.00 0.38 C ATOM 134 O LYS A 9 -4.054 -3.739 -2.397 1.00 0.59 O ATOM 135 CB LYS A 9 -6.844 -4.411 -1.466 1.00 0.57 C ATOM 136 CG LYS A 9 -7.665 -5.429 -0.646 1.00 1.33 C ATOM 137 CD LYS A 9 -6.743 -6.543 -0.103 1.00 1.80 C ATOM 138 CE LYS A 9 -7.552 -7.700 0.472 1.00 2.26 C ATOM 139 NZ LYS A 9 -8.285 -8.421 -0.609 1.00 2.79 N ATOM 0 H LYS A 9 -7.250 -2.813 0.403 1.00 0.31 H new ATOM 0 HA LYS A 9 -5.091 -4.545 -0.143 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.504 -3.617 -1.817 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -6.441 -4.904 -2.350 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -8.163 -4.923 0.181 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -8.446 -5.865 -1.270 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -6.100 -6.908 -0.904 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -6.090 -6.134 0.668 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -6.888 -8.391 0.991 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -8.261 -7.323 1.210 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -8.559 -9.366 -0.272 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -9.138 -7.885 -0.868 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -7.670 -8.516 -1.442 1.00 2.79 H new ATOM 153 N VAL A 10 -4.711 -1.773 -1.607 1.00 0.31 N ATOM 154 CA VAL A 10 -3.809 -1.044 -2.535 1.00 0.38 C ATOM 155 C VAL A 10 -2.856 -0.143 -1.763 1.00 0.38 C ATOM 156 O VAL A 10 -1.661 -0.198 -1.975 1.00 0.51 O ATOM 157 CB VAL A 10 -4.646 -0.190 -3.515 1.00 0.44 C ATOM 158 CG1 VAL A 10 -3.719 0.533 -4.514 1.00 0.66 C ATOM 159 CG2 VAL A 10 -5.615 -1.086 -4.299 1.00 0.57 C ATOM 0 H VAL A 10 -5.271 -1.187 -0.988 1.00 0.31 H new ATOM 0 HA VAL A 10 -3.224 -1.776 -3.093 1.00 0.38 H new ATOM 0 HB VAL A 10 -5.208 0.544 -2.938 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -4.319 1.132 -5.199 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -3.034 1.183 -3.970 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -3.149 -0.204 -5.080 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -6.200 -0.475 -4.987 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.049 -1.827 -4.864 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.285 -1.593 -3.604 1.00 0.57 H new ATOM 169 N LEU A 11 -3.389 0.658 -0.892 1.00 0.32 N ATOM 170 CA LEU A 11 -2.551 1.581 -0.093 1.00 0.40 C ATOM 171 C LEU A 11 -1.701 0.835 0.920 1.00 0.42 C ATOM 172 O LEU A 11 -0.502 1.018 0.925 1.00 0.51 O ATOM 173 CB LEU A 11 -3.475 2.588 0.636 1.00 0.45 C ATOM 174 CG LEU A 11 -2.719 3.442 1.683 1.00 0.56 C ATOM 175 CD1 LEU A 11 -1.761 4.424 1.000 1.00 0.66 C ATOM 176 CD2 LEU A 11 -3.739 4.191 2.541 1.00 0.65 C ATOM 0 H LEU A 11 -4.389 0.712 -0.697 1.00 0.32 H new ATOM 0 HA LEU A 11 -1.872 2.104 -0.767 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -3.938 3.247 -0.098 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -4.280 2.044 1.130 1.00 0.45 H new ATOM 0 HG LEU A 11 -2.120 2.788 2.316 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -1.242 5.012 1.757 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -1.032 3.870 0.409 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -2.326 5.090 0.348 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -3.217 4.796 3.282 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -4.344 4.838 1.906 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -4.385 3.474 3.048 1.00 0.65 H new ATOM 188 N LEU A 12 -2.336 0.022 1.724 1.00 0.41 N ATOM 189 CA LEU A 12 -1.587 -0.741 2.764 1.00 0.48 C ATOM 190 C LEU A 12 -0.868 -1.959 2.189 1.00 0.50 C ATOM 191 O LEU A 12 0.284 -2.204 2.497 1.00 0.60 O ATOM 192 CB LEU A 12 -2.565 -1.205 3.870 1.00 0.57 C ATOM 193 CG LEU A 12 -3.414 -0.049 4.468 1.00 0.94 C ATOM 194 CD1 LEU A 12 -4.223 -0.592 5.658 1.00 1.57 C ATOM 195 CD2 LEU A 12 -2.530 1.106 4.949 1.00 1.60 C ATOM 0 H LEU A 12 -3.342 -0.146 1.704 1.00 0.41 H new ATOM 0 HA LEU A 12 -0.830 -0.072 3.174 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -3.233 -1.962 3.459 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -1.998 -1.681 4.670 1.00 0.57 H new ATOM 0 HG LEU A 12 -4.076 0.331 3.690 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.823 0.211 6.086 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -4.879 -1.393 5.317 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -3.541 -0.979 6.415 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -3.157 1.897 5.361 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -1.848 0.746 5.719 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -1.956 1.499 4.110 1.00 1.60 H new ATOM 207 N LEU A 13 -1.569 -2.698 1.373 1.00 0.46 N ATOM 208 CA LEU A 13 -0.989 -3.914 0.741 1.00 0.56 C ATOM 209 C LEU A 13 0.276 -3.586 -0.062 1.00 0.72 C ATOM 210 O LEU A 13 1.288 -4.253 0.066 1.00 1.31 O ATOM 211 CB LEU A 13 -2.037 -4.557 -0.194 1.00 0.57 C ATOM 212 CG LEU A 13 -2.257 -6.062 0.095 1.00 0.58 C ATOM 213 CD1 LEU A 13 -3.163 -6.652 -1.002 1.00 1.04 C ATOM 214 CD2 LEU A 13 -0.922 -6.830 0.115 1.00 0.98 C ATOM 0 H LEU A 13 -2.537 -2.505 1.114 1.00 0.46 H new ATOM 0 HA LEU A 13 -0.714 -4.608 1.536 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -2.985 -4.029 -0.087 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -1.718 -4.433 -1.229 1.00 0.57 H new ATOM 0 HG LEU A 13 -2.723 -6.162 1.075 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -3.325 -7.712 -0.809 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -4.121 -6.132 -1.001 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -2.685 -6.529 -1.974 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -1.111 -7.884 0.320 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -0.431 -6.732 -0.853 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.277 -6.419 0.892 1.00 0.98 H new ATOM 226 N LYS A 14 0.197 -2.563 -0.880 1.00 0.52 N ATOM 227 CA LYS A 14 1.384 -2.185 -1.692 1.00 0.60 C ATOM 228 C LYS A 14 2.380 -1.430 -0.819 1.00 0.63 C ATOM 229 O LYS A 14 3.560 -1.415 -1.119 1.00 0.81 O ATOM 230 CB LYS A 14 0.964 -1.288 -2.873 1.00 0.64 C ATOM 231 CG LYS A 14 0.164 -2.087 -3.929 1.00 1.24 C ATOM 232 CD LYS A 14 -0.504 -1.130 -4.931 1.00 1.72 C ATOM 233 CE LYS A 14 0.490 -0.197 -5.625 1.00 1.89 C ATOM 234 NZ LYS A 14 1.471 -0.974 -6.436 1.00 2.51 N ATOM 0 H LYS A 14 -0.631 -1.983 -1.016 1.00 0.52 H new ATOM 0 HA LYS A 14 1.845 -3.093 -2.081 1.00 0.60 H new ATOM 0 HB2 LYS A 14 0.359 -0.459 -2.506 1.00 0.64 H new ATOM 0 HB3 LYS A 14 1.850 -0.855 -3.336 1.00 0.64 H new ATOM 0 HG2 LYS A 14 0.828 -2.771 -4.457 1.00 1.24 H new ATOM 0 HG3 LYS A 14 -0.594 -2.696 -3.436 1.00 1.24 H new ATOM 0 HD2 LYS A 14 -1.032 -1.714 -5.685 1.00 1.72 H new ATOM 0 HD3 LYS A 14 -1.251 -0.532 -4.410 1.00 1.72 H new ATOM 0 HE2 LYS A 14 -0.047 0.501 -6.267 1.00 1.89 H new ATOM 0 HE3 LYS A 14 1.018 0.398 -4.880 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 2.114 -0.319 -6.924 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 2.021 -1.598 -5.811 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 0.963 -1.548 -7.139 1.00 2.51 H new ATOM 248 N GLN A 15 1.891 -0.825 0.240 1.00 0.57 N ATOM 249 CA GLN A 15 2.781 -0.060 1.156 1.00 0.63 C ATOM 250 C GLN A 15 3.967 -0.919 1.597 1.00 0.54 C ATOM 251 O GLN A 15 5.042 -0.408 1.818 1.00 0.50 O ATOM 252 CB GLN A 15 2.007 0.416 2.401 1.00 0.74 C ATOM 253 CG GLN A 15 2.587 1.758 2.900 1.00 0.89 C ATOM 254 CD GLN A 15 1.519 2.560 3.647 1.00 0.95 C ATOM 255 OE1 GLN A 15 1.122 2.237 4.751 1.00 1.36 O ATOM 256 NE2 GLN A 15 1.033 3.616 3.057 1.00 1.00 N ATOM 0 H GLN A 15 0.906 -0.832 0.505 1.00 0.57 H new ATOM 0 HA GLN A 15 3.149 0.809 0.611 1.00 0.63 H new ATOM 0 HB2 GLN A 15 0.951 0.534 2.160 1.00 0.74 H new ATOM 0 HB3 GLN A 15 2.072 -0.334 3.189 1.00 0.74 H new ATOM 0 HG2 GLN A 15 3.436 1.572 3.558 1.00 0.89 H new ATOM 0 HG3 GLN A 15 2.959 2.337 2.055 1.00 0.89 H new ATOM 0 HE21 GLN A 15 1.369 3.883 2.132 1.00 1.00 H new ATOM 0 HE22 GLN A 15 0.317 4.175 3.521 1.00 1.00 H new ATOM 265 N LEU A 16 3.735 -2.200 1.718 1.00 0.56 N ATOM 266 CA LEU A 16 4.812 -3.147 2.133 1.00 0.54 C ATOM 267 C LEU A 16 6.049 -2.952 1.242 1.00 0.43 C ATOM 268 O LEU A 16 7.166 -2.885 1.722 1.00 0.46 O ATOM 269 CB LEU A 16 4.311 -4.601 2.000 1.00 0.64 C ATOM 270 CG LEU A 16 3.037 -4.881 2.834 1.00 0.91 C ATOM 271 CD1 LEU A 16 2.583 -6.330 2.583 1.00 1.35 C ATOM 272 CD2 LEU A 16 3.314 -4.693 4.335 1.00 1.28 C ATOM 0 H LEU A 16 2.830 -2.637 1.544 1.00 0.56 H new ATOM 0 HA LEU A 16 5.077 -2.948 3.171 1.00 0.54 H new ATOM 0 HB2 LEU A 16 4.106 -4.814 0.951 1.00 0.64 H new ATOM 0 HB3 LEU A 16 5.102 -5.282 2.315 1.00 0.64 H new ATOM 0 HG LEU A 16 2.259 -4.180 2.533 1.00 0.91 H new ATOM 0 HD11 LEU A 16 1.686 -6.536 3.167 1.00 1.35 H new ATOM 0 HD12 LEU A 16 2.366 -6.465 1.523 1.00 1.35 H new ATOM 0 HD13 LEU A 16 3.376 -7.016 2.881 1.00 1.35 H new ATOM 0 HD21 LEU A 16 2.405 -4.895 4.901 1.00 1.28 H new ATOM 0 HD22 LEU A 16 4.098 -5.382 4.649 1.00 1.28 H new ATOM 0 HD23 LEU A 16 3.636 -3.668 4.520 1.00 1.28 H new ATOM 284 N ARG A 17 5.807 -2.856 -0.048 1.00 0.43 N ATOM 285 CA ARG A 17 6.938 -2.671 -1.001 1.00 0.45 C ATOM 286 C ARG A 17 7.189 -1.170 -1.167 1.00 0.36 C ATOM 287 O ARG A 17 8.309 -0.766 -1.422 1.00 0.36 O ATOM 288 CB ARG A 17 6.600 -3.348 -2.372 1.00 0.68 C ATOM 289 CG ARG A 17 5.423 -2.711 -3.114 1.00 1.16 C ATOM 290 CD ARG A 17 5.101 -3.491 -4.399 1.00 1.67 C ATOM 291 NE ARG A 17 4.565 -4.849 -4.047 1.00 2.32 N ATOM 292 CZ ARG A 17 4.446 -5.832 -4.916 1.00 3.04 C ATOM 293 NH1 ARG A 17 4.864 -5.660 -6.144 1.00 3.36 N ATOM 294 NH2 ARG A 17 3.908 -6.954 -4.513 1.00 3.96 N ATOM 0 H ARG A 17 4.881 -2.898 -0.473 1.00 0.43 H new ATOM 0 HA ARG A 17 7.842 -3.144 -0.617 1.00 0.45 H new ATOM 0 HB2 ARG A 17 7.482 -3.308 -3.011 1.00 0.68 H new ATOM 0 HB3 ARG A 17 6.379 -4.401 -2.199 1.00 0.68 H new ATOM 0 HG2 ARG A 17 4.547 -2.691 -2.466 1.00 1.16 H new ATOM 0 HG3 ARG A 17 5.660 -1.676 -3.361 1.00 1.16 H new ATOM 0 HD2 ARG A 17 4.370 -2.944 -4.994 1.00 1.67 H new ATOM 0 HD3 ARG A 17 5.998 -3.591 -5.010 1.00 1.67 H new ATOM 0 HE ARG A 17 4.278 -5.019 -3.083 1.00 2.32 H new ATOM 0 HH11 ARG A 17 5.278 -4.770 -6.422 1.00 3.36 H new ATOM 0 HH12 ARG A 17 4.776 -6.416 -6.823 1.00 3.36 H new ATOM 0 HH21 ARG A 17 3.593 -7.051 -3.548 1.00 3.96 H new ATOM 0 HH22 ARG A 17 3.803 -7.732 -5.164 1.00 3.96 H new ATOM 308 N ILE A 18 6.151 -0.374 -1.024 1.00 0.37 N ATOM 309 CA ILE A 18 6.311 1.109 -1.156 1.00 0.38 C ATOM 310 C ILE A 18 7.336 1.571 -0.117 1.00 0.28 C ATOM 311 O ILE A 18 8.192 2.368 -0.435 1.00 0.32 O ATOM 312 CB ILE A 18 4.961 1.833 -0.913 1.00 0.52 C ATOM 313 CG1 ILE A 18 3.986 1.497 -2.077 1.00 0.66 C ATOM 314 CG2 ILE A 18 5.160 3.356 -0.833 1.00 0.60 C ATOM 315 CD1 ILE A 18 2.597 2.121 -1.889 1.00 0.83 C ATOM 0 H ILE A 18 5.202 -0.689 -0.822 1.00 0.37 H new ATOM 0 HA ILE A 18 6.647 1.351 -2.164 1.00 0.38 H new ATOM 0 HB ILE A 18 4.547 1.491 0.035 1.00 0.52 H new ATOM 0 HG12 ILE A 18 4.413 1.849 -3.016 1.00 0.66 H new ATOM 0 HG13 ILE A 18 3.885 0.415 -2.159 1.00 0.66 H new ATOM 0 HG21 ILE A 18 4.198 3.840 -0.662 1.00 0.60 H new ATOM 0 HG22 ILE A 18 5.836 3.592 -0.011 1.00 0.60 H new ATOM 0 HG23 ILE A 18 5.587 3.717 -1.769 1.00 0.60 H new ATOM 0 HD11 ILE A 18 1.960 1.852 -2.732 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.153 1.749 -0.966 1.00 0.83 H new ATOM 0 HD13 ILE A 18 2.690 3.206 -1.836 1.00 0.83 H new ATOM 327 N MET A 19 7.236 1.081 1.093 1.00 0.29 N ATOM 328 CA MET A 19 8.204 1.476 2.156 1.00 0.37 C ATOM 329 C MET A 19 9.631 1.166 1.689 1.00 0.36 C ATOM 330 O MET A 19 10.532 1.953 1.905 1.00 0.46 O ATOM 331 CB MET A 19 7.908 0.705 3.452 1.00 0.57 C ATOM 332 CG MET A 19 6.613 1.168 4.134 1.00 1.08 C ATOM 333 SD MET A 19 6.266 0.263 5.662 1.00 2.26 S ATOM 334 CE MET A 19 4.737 1.077 6.179 1.00 2.74 C ATOM 0 H MET A 19 6.519 0.419 1.390 1.00 0.29 H new ATOM 0 HA MET A 19 8.106 2.544 2.348 1.00 0.37 H new ATOM 0 HB2 MET A 19 7.836 -0.359 3.228 1.00 0.57 H new ATOM 0 HB3 MET A 19 8.742 0.829 4.143 1.00 0.57 H new ATOM 0 HG2 MET A 19 6.685 2.233 4.356 1.00 1.08 H new ATOM 0 HG3 MET A 19 5.779 1.041 3.444 1.00 1.08 H new ATOM 0 HE1 MET A 19 4.604 0.952 7.254 1.00 2.74 H new ATOM 0 HE2 MET A 19 4.792 2.139 5.941 1.00 2.74 H new ATOM 0 HE3 MET A 19 3.892 0.631 5.654 1.00 2.74 H new ATOM 344 N ARG A 20 9.788 0.025 1.058 1.00 0.38 N ATOM 345 CA ARG A 20 11.127 -0.395 0.550 1.00 0.56 C ATOM 346 C ARG A 20 11.592 0.624 -0.493 1.00 0.59 C ATOM 347 O ARG A 20 12.742 1.021 -0.511 1.00 0.78 O ATOM 348 CB ARG A 20 11.045 -1.778 -0.122 1.00 0.66 C ATOM 349 CG ARG A 20 10.441 -2.840 0.808 1.00 1.10 C ATOM 350 CD ARG A 20 10.333 -4.178 0.045 1.00 1.64 C ATOM 351 NE ARG A 20 9.563 -5.139 0.901 1.00 2.22 N ATOM 352 CZ ARG A 20 10.100 -5.817 1.893 1.00 2.98 C ATOM 353 NH1 ARG A 20 11.357 -5.622 2.186 1.00 3.39 N ATOM 354 NH2 ARG A 20 9.371 -6.668 2.571 1.00 3.85 N ATOM 0 H ARG A 20 9.035 -0.638 0.873 1.00 0.38 H new ATOM 0 HA ARG A 20 11.823 -0.448 1.387 1.00 0.56 H new ATOM 0 HB2 ARG A 20 10.442 -1.705 -1.027 1.00 0.66 H new ATOM 0 HB3 ARG A 20 12.043 -2.091 -0.428 1.00 0.66 H new ATOM 0 HG2 ARG A 20 11.064 -2.962 1.694 1.00 1.10 H new ATOM 0 HG3 ARG A 20 9.456 -2.523 1.152 1.00 1.10 H new ATOM 0 HD2 ARG A 20 9.830 -4.032 -0.911 1.00 1.64 H new ATOM 0 HD3 ARG A 20 11.325 -4.573 -0.174 1.00 1.64 H new ATOM 0 HE ARG A 20 8.571 -5.274 0.704 1.00 2.22 H new ATOM 0 HH11 ARG A 20 11.908 -4.952 1.649 1.00 3.39 H new ATOM 0 HH12 ARG A 20 11.788 -6.139 2.952 1.00 3.39 H new ATOM 0 HH21 ARG A 20 8.389 -6.804 2.330 1.00 3.85 H new ATOM 0 HH22 ARG A 20 9.785 -7.195 3.340 1.00 3.85 H new ATOM 368 N LEU A 21 10.665 1.004 -1.336 1.00 0.49 N ATOM 369 CA LEU A 21 10.947 1.992 -2.416 1.00 0.64 C ATOM 370 C LEU A 21 11.262 3.370 -1.827 1.00 0.72 C ATOM 371 O LEU A 21 12.126 4.064 -2.328 1.00 0.93 O ATOM 372 CB LEU A 21 9.708 2.063 -3.338 1.00 0.66 C ATOM 373 CG LEU A 21 9.931 2.976 -4.568 1.00 1.10 C ATOM 374 CD1 LEU A 21 11.043 2.423 -5.474 1.00 1.78 C ATOM 375 CD2 LEU A 21 8.629 3.054 -5.369 1.00 1.90 C ATOM 0 H LEU A 21 9.704 0.662 -1.318 1.00 0.49 H new ATOM 0 HA LEU A 21 11.821 1.677 -2.987 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.454 1.059 -3.677 1.00 0.66 H new ATOM 0 HB3 LEU A 21 8.856 2.431 -2.767 1.00 0.66 H new ATOM 0 HG LEU A 21 10.229 3.964 -4.218 1.00 1.10 H new ATOM 0 HD11 LEU A 21 11.178 3.085 -6.330 1.00 1.78 H new ATOM 0 HD12 LEU A 21 11.975 2.363 -4.911 1.00 1.78 H new ATOM 0 HD13 LEU A 21 10.766 1.429 -5.824 1.00 1.78 H new ATOM 0 HD21 LEU A 21 8.775 3.695 -6.238 1.00 1.90 H new ATOM 0 HD22 LEU A 21 8.344 2.055 -5.699 1.00 1.90 H new ATOM 0 HD23 LEU A 21 7.840 3.468 -4.741 1.00 1.90 H new ATOM 387 N LEU A 22 10.550 3.739 -0.794 1.00 0.62 N ATOM 388 CA LEU A 22 10.777 5.060 -0.142 1.00 0.77 C ATOM 389 C LEU A 22 12.131 5.088 0.568 1.00 0.88 C ATOM 390 O LEU A 22 12.912 5.999 0.362 1.00 1.10 O ATOM 391 CB LEU A 22 9.666 5.338 0.895 1.00 0.76 C ATOM 392 CG LEU A 22 8.255 5.434 0.273 1.00 1.00 C ATOM 393 CD1 LEU A 22 7.231 5.674 1.397 1.00 1.43 C ATOM 394 CD2 LEU A 22 8.184 6.589 -0.735 1.00 1.33 C ATOM 0 H LEU A 22 9.813 3.174 -0.371 1.00 0.62 H new ATOM 0 HA LEU A 22 10.761 5.825 -0.918 1.00 0.77 H new ATOM 0 HB2 LEU A 22 9.672 4.546 1.644 1.00 0.76 H new ATOM 0 HB3 LEU A 22 9.890 6.269 1.415 1.00 0.76 H new ATOM 0 HG LEU A 22 8.033 4.504 -0.250 1.00 1.00 H new ATOM 0 HD11 LEU A 22 6.231 5.743 0.969 1.00 1.43 H new ATOM 0 HD12 LEU A 22 7.266 4.846 2.104 1.00 1.43 H new ATOM 0 HD13 LEU A 22 7.470 6.603 1.914 1.00 1.43 H new ATOM 0 HD21 LEU A 22 7.182 6.639 -1.161 1.00 1.33 H new ATOM 0 HD22 LEU A 22 8.410 7.528 -0.229 1.00 1.33 H new ATOM 0 HD23 LEU A 22 8.909 6.422 -1.531 1.00 1.33 H new ATOM 406 N THR A 23 12.366 4.091 1.385 1.00 0.81 N ATOM 407 CA THR A 23 13.652 4.017 2.133 1.00 1.02 C ATOM 408 C THR A 23 14.818 3.738 1.198 1.00 1.23 C ATOM 409 O THR A 23 15.899 4.249 1.427 1.00 1.86 O ATOM 410 CB THR A 23 13.590 2.905 3.221 1.00 1.02 C ATOM 411 OG1 THR A 23 13.100 1.697 2.641 1.00 1.14 O ATOM 412 CG2 THR A 23 12.639 3.309 4.355 1.00 1.02 C ATOM 0 H THR A 23 11.718 3.324 1.564 1.00 0.81 H new ATOM 0 HA THR A 23 13.807 4.985 2.610 1.00 1.02 H new ATOM 0 HB THR A 23 14.595 2.763 3.619 1.00 1.02 H new ATOM 0 HG1 THR A 23 12.121 1.719 2.617 1.00 1.14 H new ATOM 0 HG21 THR A 23 12.610 2.518 5.105 1.00 1.02 H new ATOM 0 HG22 THR A 23 12.992 4.232 4.815 1.00 1.02 H new ATOM 0 HG23 THR A 23 11.638 3.464 3.953 1.00 1.02 H new ATOM 420 N ARG A 24 14.565 2.934 0.191 1.00 1.49 N ATOM 421 CA ARG A 24 15.607 2.569 -0.814 1.00 1.71 C ATOM 422 C ARG A 24 16.718 1.771 -0.130 1.00 1.81 C ATOM 423 O ARG A 24 17.891 2.039 -0.316 1.00 2.14 O ATOM 424 CB ARG A 24 16.209 3.852 -1.471 1.00 2.04 C ATOM 425 CG ARG A 24 15.160 4.578 -2.335 1.00 2.31 C ATOM 426 CD ARG A 24 15.694 5.973 -2.717 1.00 2.49 C ATOM 427 NE ARG A 24 14.699 6.669 -3.600 1.00 2.92 N ATOM 428 CZ ARG A 24 14.702 7.971 -3.801 1.00 3.63 C ATOM 429 NH1 ARG A 24 15.610 8.714 -3.229 1.00 4.05 N ATOM 430 NH2 ARG A 24 13.789 8.491 -4.578 1.00 4.38 N ATOM 0 H ARG A 24 13.654 2.506 0.023 1.00 1.49 H new ATOM 0 HA ARG A 24 15.146 1.963 -1.594 1.00 1.71 H new ATOM 0 HB2 ARG A 24 16.574 4.525 -0.695 1.00 2.04 H new ATOM 0 HB3 ARG A 24 17.067 3.581 -2.087 1.00 2.04 H new ATOM 0 HG2 ARG A 24 14.947 3.998 -3.233 1.00 2.31 H new ATOM 0 HG3 ARG A 24 14.222 4.672 -1.787 1.00 2.31 H new ATOM 0 HD2 ARG A 24 15.873 6.563 -1.818 1.00 2.49 H new ATOM 0 HD3 ARG A 24 16.650 5.879 -3.233 1.00 2.49 H new ATOM 0 HE ARG A 24 13.987 6.107 -4.066 1.00 2.92 H new ATOM 0 HH11 ARG A 24 16.315 8.286 -2.628 1.00 4.05 H new ATOM 0 HH12 ARG A 24 15.615 9.722 -3.383 1.00 4.05 H new ATOM 0 HH21 ARG A 24 13.091 7.891 -5.017 1.00 4.38 H new ATOM 0 HH22 ARG A 24 13.775 9.497 -4.746 1.00 4.38 H new ATOM 444 N LEU A 25 16.289 0.806 0.642 1.00 1.70 N ATOM 445 CA LEU A 25 17.266 -0.053 1.364 1.00 1.94 C ATOM 446 C LEU A 25 17.899 -1.070 0.388 1.00 2.34 C ATOM 447 O LEU A 25 18.854 -1.708 0.809 1.00 2.75 O ATOM 448 CB LEU A 25 16.566 -0.826 2.526 1.00 2.24 C ATOM 449 CG LEU A 25 15.587 -1.943 2.067 1.00 2.53 C ATOM 450 CD1 LEU A 25 15.398 -2.942 3.219 1.00 3.18 C ATOM 451 CD2 LEU A 25 14.217 -1.360 1.693 1.00 2.94 C ATOM 452 OXT LEU A 25 17.405 -1.167 -0.729 1.00 2.85 O ATOM 0 H LEU A 25 15.308 0.579 0.801 1.00 1.70 H new ATOM 0 HA LEU A 25 18.042 0.590 1.780 1.00 1.94 H new ATOM 0 HB2 LEU A 25 17.332 -1.272 3.161 1.00 2.24 H new ATOM 0 HB3 LEU A 25 16.018 -0.112 3.141 1.00 2.24 H new ATOM 0 HG LEU A 25 16.009 -2.433 1.190 1.00 2.53 H new ATOM 0 HD11 LEU A 25 14.713 -3.730 2.908 1.00 3.18 H new ATOM 0 HD12 LEU A 25 16.361 -3.381 3.482 1.00 3.18 H new ATOM 0 HD13 LEU A 25 14.986 -2.424 4.086 1.00 3.18 H new ATOM 0 HD21 LEU A 25 13.553 -2.165 1.376 1.00 2.94 H new ATOM 0 HD22 LEU A 25 13.788 -0.855 2.559 1.00 2.94 H new ATOM 0 HD23 LEU A 25 14.336 -0.645 0.879 1.00 2.94 H new