USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 280 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0137 K(o=-0.014,f=-1.6) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 34 THR OG1 : rot 89:sc= 1.25 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N LYS A 3 -1.312 -1.745 0.179 1.00 43.12 N ATOM 50 CA LYS A 3 -2.523 -1.401 0.914 1.00 52.15 C ATOM 51 C LYS A 3 -3.606 -0.889 -0.031 1.00 63.24 C ATOM 52 O LYS A 3 -4.634 -1.539 -0.222 1.00 31.12 O ATOM 53 CB LYS A 3 -2.217 -0.343 1.976 1.00 1.00 C ATOM 54 CG LYS A 3 -2.327 -0.861 3.400 1.00 51.14 C ATOM 55 CD LYS A 3 -3.761 -1.216 3.754 1.00 32.32 C ATOM 56 CE LYS A 3 -3.826 -2.123 4.974 1.00 5.40 C ATOM 57 NZ LYS A 3 -4.953 -1.759 5.876 1.00 33.31 N ATOM 0 HA LYS A 3 -2.889 -2.303 1.404 1.00 52.15 H new ATOM 0 HB2 LYS A 3 -1.210 0.041 1.815 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -2.902 0.496 1.849 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -1.694 -1.740 3.518 1.00 51.14 H new ATOM 0 HG3 LYS A 3 -1.956 -0.105 4.093 1.00 51.14 H new ATOM 0 HD2 LYS A 3 -4.326 -0.304 3.947 1.00 32.32 H new ATOM 0 HD3 LYS A 3 -4.234 -1.711 2.906 1.00 32.32 H new ATOM 0 HE2 LYS A 3 -3.939 -3.158 4.651 1.00 5.40 H new ATOM 0 HE3 LYS A 3 -2.887 -2.061 5.523 1.00 5.40 H new ATOM 0 HZ1 LYS A 3 -4.963 -2.400 6.695 1.00 33.31 H new ATOM 0 HZ2 LYS A 3 -4.832 -0.780 6.204 1.00 33.31 H new ATOM 0 HZ3 LYS A 3 -5.852 -1.843 5.360 1.00 33.31 H new ATOM 71 N ILE A 4 -3.367 0.277 -0.621 1.00 42.30 N ATOM 72 CA ILE A 4 -4.321 0.874 -1.548 1.00 23.31 C ATOM 73 C ILE A 4 -4.713 -0.112 -2.643 1.00 71.20 C ATOM 74 O ILE A 4 -5.896 -0.317 -2.914 1.00 35.32 O ATOM 75 CB ILE A 4 -3.751 2.148 -2.200 1.00 31.44 C ATOM 76 CG1 ILE A 4 -3.371 3.170 -1.126 1.00 61.42 C ATOM 77 CG2 ILE A 4 -4.760 2.742 -3.171 1.00 10.11 C ATOM 78 CD1 ILE A 4 -1.946 3.664 -1.240 1.00 61.05 C ATOM 0 H ILE A 4 -2.521 0.827 -0.474 1.00 42.30 H new ATOM 0 HA ILE A 4 -5.204 1.138 -0.966 1.00 23.31 H new ATOM 0 HB ILE A 4 -2.852 1.883 -2.757 1.00 31.44 H new ATOM 0 HG12 ILE A 4 -4.048 4.021 -1.190 1.00 61.42 H new ATOM 0 HG13 ILE A 4 -3.514 2.722 -0.143 1.00 61.42 H new ATOM 0 HG21 ILE A 4 -4.343 3.642 -3.624 1.00 10.11 H new ATOM 0 HG22 ILE A 4 -4.986 2.015 -3.951 1.00 10.11 H new ATOM 0 HG23 ILE A 4 -5.675 2.996 -2.635 1.00 10.11 H new ATOM 0 HD11 ILE A 4 -1.746 4.385 -0.447 1.00 61.05 H new ATOM 0 HD12 ILE A 4 -1.260 2.822 -1.146 1.00 61.05 H new ATOM 0 HD13 ILE A 4 -1.803 4.142 -2.209 1.00 61.05 H new ATOM 90 N PHE A 5 -3.712 -0.722 -3.269 1.00 41.11 N ATOM 91 CA PHE A 5 -3.952 -1.688 -4.335 1.00 1.12 C ATOM 92 C PHE A 5 -4.903 -2.786 -3.869 1.00 71.41 C ATOM 93 O PHE A 5 -5.994 -2.951 -4.415 1.00 35.44 O ATOM 94 CB PHE A 5 -2.631 -2.305 -4.800 1.00 11.31 C ATOM 95 CG PHE A 5 -2.529 -2.449 -6.291 1.00 51.35 C ATOM 96 CD1 PHE A 5 -3.488 -3.154 -7.000 1.00 32.52 C ATOM 97 CD2 PHE A 5 -1.474 -1.879 -6.985 1.00 42.32 C ATOM 98 CE1 PHE A 5 -3.398 -3.289 -8.373 1.00 4.45 C ATOM 99 CE2 PHE A 5 -1.378 -2.009 -8.358 1.00 31.13 C ATOM 100 CZ PHE A 5 -2.340 -2.716 -9.052 1.00 54.01 C ATOM 0 H PHE A 5 -2.727 -0.565 -3.057 1.00 41.11 H new ATOM 0 HA PHE A 5 -4.413 -1.162 -5.171 1.00 1.12 H new ATOM 0 HB2 PHE A 5 -1.806 -1.687 -4.445 1.00 11.31 H new ATOM 0 HB3 PHE A 5 -2.515 -3.286 -4.339 1.00 11.31 H new ATOM 0 HD1 PHE A 5 -4.317 -3.604 -6.473 1.00 32.52 H new ATOM 0 HD2 PHE A 5 -0.718 -1.327 -6.447 1.00 42.32 H new ATOM 0 HE1 PHE A 5 -4.153 -3.841 -8.913 1.00 4.45 H new ATOM 0 HE2 PHE A 5 -0.552 -1.558 -8.887 1.00 31.13 H new ATOM 0 HZ PHE A 5 -2.265 -2.821 -10.124 1.00 54.01 H new ATOM 110 N LYS A 6 -4.481 -3.536 -2.857 1.00 21.32 N ATOM 111 CA LYS A 6 -5.293 -4.619 -2.315 1.00 72.23 C ATOM 112 C LYS A 6 -6.676 -4.115 -1.917 1.00 15.13 C ATOM 113 O LYS A 6 -7.684 -4.781 -2.155 1.00 52.33 O ATOM 114 CB LYS A 6 -4.600 -5.248 -1.105 1.00 22.41 C ATOM 115 CG LYS A 6 -5.197 -6.581 -0.686 1.00 42.15 C ATOM 116 CD LYS A 6 -6.206 -6.412 0.436 1.00 14.44 C ATOM 117 CE LYS A 6 -6.500 -7.735 1.127 1.00 44.14 C ATOM 118 NZ LYS A 6 -5.612 -7.956 2.301 1.00 23.53 N ATOM 0 H LYS A 6 -3.580 -3.414 -2.395 1.00 21.32 H new ATOM 0 HA LYS A 6 -5.411 -5.375 -3.092 1.00 72.23 H new ATOM 0 HB2 LYS A 6 -3.544 -5.389 -1.334 1.00 22.41 H new ATOM 0 HB3 LYS A 6 -4.654 -4.555 -0.265 1.00 22.41 H new ATOM 0 HG2 LYS A 6 -5.680 -7.050 -1.543 1.00 42.15 H new ATOM 0 HG3 LYS A 6 -4.401 -7.252 -0.363 1.00 42.15 H new ATOM 0 HD2 LYS A 6 -5.825 -5.697 1.165 1.00 14.44 H new ATOM 0 HD3 LYS A 6 -7.131 -5.996 0.035 1.00 14.44 H new ATOM 0 HE2 LYS A 6 -7.541 -7.753 1.450 1.00 44.14 H new ATOM 0 HE3 LYS A 6 -6.373 -8.552 0.417 1.00 44.14 H new ATOM 0 HZ1 LYS A 6 -5.843 -8.868 2.745 1.00 23.53 H new ATOM 0 HZ2 LYS A 6 -4.620 -7.965 1.989 1.00 23.53 H new ATOM 0 HZ3 LYS A 6 -5.751 -7.190 2.991 1.00 23.53 H new ATOM 132 N LYS A 7 -6.718 -2.934 -1.309 1.00 52.24 N ATOM 133 CA LYS A 7 -7.978 -2.338 -0.880 1.00 3.11 C ATOM 134 C LYS A 7 -8.896 -2.088 -2.072 1.00 41.10 C ATOM 135 O LYS A 7 -9.943 -2.722 -2.204 1.00 52.11 O ATOM 136 CB LYS A 7 -7.718 -1.024 -0.139 1.00 23.53 C ATOM 137 CG LYS A 7 -8.968 -0.410 0.466 1.00 2.35 C ATOM 138 CD LYS A 7 -8.814 1.089 0.661 1.00 0.40 C ATOM 139 CE LYS A 7 -9.081 1.495 2.103 1.00 62.44 C ATOM 140 NZ LYS A 7 -9.078 2.974 2.272 1.00 5.15 N ATOM 0 H LYS A 7 -5.893 -2.370 -1.102 1.00 52.24 H new ATOM 0 HA LYS A 7 -8.471 -3.038 -0.205 1.00 3.11 H new ATOM 0 HB2 LYS A 7 -6.990 -1.201 0.653 1.00 23.53 H new ATOM 0 HB3 LYS A 7 -7.270 -0.310 -0.830 1.00 23.53 H new ATOM 0 HG2 LYS A 7 -9.822 -0.608 -0.182 1.00 2.35 H new ATOM 0 HG3 LYS A 7 -9.179 -0.883 1.425 1.00 2.35 H new ATOM 0 HD2 LYS A 7 -7.806 1.392 0.377 1.00 0.40 H new ATOM 0 HD3 LYS A 7 -9.503 1.615 0.000 1.00 0.40 H new ATOM 0 HE2 LYS A 7 -10.044 1.095 2.421 1.00 62.44 H new ATOM 0 HE3 LYS A 7 -8.323 1.054 2.751 1.00 62.44 H new ATOM 0 HZ1 LYS A 7 -9.263 3.210 3.268 1.00 5.15 H new ATOM 0 HZ2 LYS A 7 -8.151 3.353 1.993 1.00 5.15 H new ATOM 0 HZ3 LYS A 7 -9.818 3.393 1.673 1.00 5.15 H new ATOM 154 N ILE A 8 -8.496 -1.162 -2.937 1.00 62.32 N ATOM 155 CA ILE A 8 -9.282 -0.832 -4.119 1.00 40.42 C ATOM 156 C ILE A 8 -9.628 -2.084 -4.918 1.00 2.05 C ATOM 157 O ILE A 8 -10.761 -2.252 -5.367 1.00 0.32 O ATOM 158 CB ILE A 8 -8.535 0.157 -5.034 1.00 64.41 C ATOM 159 CG1 ILE A 8 -8.195 1.437 -4.269 1.00 10.24 C ATOM 160 CG2 ILE A 8 -9.370 0.475 -6.265 1.00 33.40 C ATOM 161 CD1 ILE A 8 -9.412 2.177 -3.758 1.00 22.40 C ATOM 0 H ILE A 8 -7.633 -0.627 -2.841 1.00 62.32 H new ATOM 0 HA ILE A 8 -10.201 -0.365 -3.765 1.00 40.42 H new ATOM 0 HB ILE A 8 -7.604 -0.306 -5.361 1.00 64.41 H new ATOM 0 HG12 ILE A 8 -7.551 1.187 -3.426 1.00 10.24 H new ATOM 0 HG13 ILE A 8 -7.624 2.099 -4.920 1.00 10.24 H new ATOM 0 HG21 ILE A 8 -8.828 1.175 -6.901 1.00 33.40 H new ATOM 0 HG22 ILE A 8 -9.565 -0.443 -6.819 1.00 33.40 H new ATOM 0 HG23 ILE A 8 -10.316 0.921 -5.958 1.00 33.40 H new ATOM 0 HD11 ILE A 8 -9.095 3.074 -3.226 1.00 22.40 H new ATOM 0 HD12 ILE A 8 -10.046 2.459 -4.599 1.00 22.40 H new ATOM 0 HD13 ILE A 8 -9.972 1.532 -3.081 1.00 22.40 H new ATOM 173 N GLU A 9 -8.643 -2.961 -5.088 1.00 75.02 N ATOM 174 CA GLU A 9 -8.845 -4.199 -5.832 1.00 22.24 C ATOM 175 C GLU A 9 -9.911 -5.065 -5.168 1.00 34.24 C ATOM 176 O GLU A 9 -10.938 -5.378 -5.771 1.00 60.20 O ATOM 177 CB GLU A 9 -7.532 -4.978 -5.935 1.00 5.45 C ATOM 178 CG GLU A 9 -7.619 -6.203 -6.828 1.00 70.50 C ATOM 179 CD GLU A 9 -6.276 -6.878 -7.026 1.00 45.03 C ATOM 180 OE1 GLU A 9 -5.303 -6.175 -7.372 1.00 12.23 O ATOM 181 OE2 GLU A 9 -6.197 -8.110 -6.836 1.00 1.25 O ATOM 0 H GLU A 9 -7.699 -2.837 -4.721 1.00 75.02 H new ATOM 0 HA GLU A 9 -9.185 -3.939 -6.834 1.00 22.24 H new ATOM 0 HB2 GLU A 9 -6.755 -4.315 -6.317 1.00 5.45 H new ATOM 0 HB3 GLU A 9 -7.224 -5.288 -4.936 1.00 5.45 H new ATOM 0 HG2 GLU A 9 -8.319 -6.916 -6.393 1.00 70.50 H new ATOM 0 HG3 GLU A 9 -8.022 -5.913 -7.798 1.00 70.50 H new ATOM 188 N LYS A 10 -9.661 -5.450 -3.921 1.00 3.02 N ATOM 189 CA LYS A 10 -10.598 -6.279 -3.172 1.00 61.23 C ATOM 190 C LYS A 10 -11.982 -5.640 -3.138 1.00 75.21 C ATOM 191 O LYS A 10 -12.969 -6.249 -3.554 1.00 4.23 O ATOM 192 CB LYS A 10 -10.090 -6.498 -1.745 1.00 71.04 C ATOM 193 CG LYS A 10 -10.828 -7.596 -0.999 1.00 65.20 C ATOM 194 CD LYS A 10 -10.747 -7.399 0.505 1.00 13.15 C ATOM 195 CE LYS A 10 -10.973 -8.705 1.252 1.00 52.13 C ATOM 196 NZ LYS A 10 -11.745 -8.499 2.508 1.00 35.23 N ATOM 0 H LYS A 10 -8.816 -5.201 -3.407 1.00 3.02 H new ATOM 0 HA LYS A 10 -10.674 -7.243 -3.675 1.00 61.23 H new ATOM 0 HB2 LYS A 10 -9.029 -6.744 -1.780 1.00 71.04 H new ATOM 0 HB3 LYS A 10 -10.183 -5.566 -1.188 1.00 71.04 H new ATOM 0 HG2 LYS A 10 -11.873 -7.609 -1.309 1.00 65.20 H new ATOM 0 HG3 LYS A 10 -10.405 -8.565 -1.263 1.00 65.20 H new ATOM 0 HD2 LYS A 10 -9.770 -6.993 0.768 1.00 13.15 H new ATOM 0 HD3 LYS A 10 -11.491 -6.666 0.818 1.00 13.15 H new ATOM 0 HE2 LYS A 10 -11.507 -9.404 0.608 1.00 52.13 H new ATOM 0 HE3 LYS A 10 -10.011 -9.160 1.488 1.00 52.13 H new ATOM 0 HZ1 LYS A 10 -11.878 -9.412 2.988 1.00 35.23 H new ATOM 0 HZ2 LYS A 10 -11.224 -7.852 3.134 1.00 35.23 H new ATOM 0 HZ3 LYS A 10 -12.673 -8.089 2.282 1.00 35.23 H new ATOM 210 N VAL A 11 -12.049 -4.409 -2.641 1.00 50.14 N ATOM 211 CA VAL A 11 -13.312 -3.686 -2.556 1.00 35.44 C ATOM 212 C VAL A 11 -14.036 -3.683 -3.898 1.00 21.14 C ATOM 213 O VAL A 11 -15.265 -3.665 -3.952 1.00 62.43 O ATOM 214 CB VAL A 11 -13.097 -2.232 -2.097 1.00 52.22 C ATOM 215 CG1 VAL A 11 -14.423 -1.488 -2.041 1.00 3.22 C ATOM 216 CG2 VAL A 11 -12.399 -2.197 -0.746 1.00 71.21 C ATOM 0 H VAL A 11 -11.243 -3.891 -2.291 1.00 50.14 H new ATOM 0 HA VAL A 11 -13.924 -4.205 -1.818 1.00 35.44 H new ATOM 0 HB VAL A 11 -12.457 -1.731 -2.823 1.00 52.22 H new ATOM 0 HG11 VAL A 11 -14.251 -0.462 -1.715 1.00 3.22 H new ATOM 0 HG12 VAL A 11 -14.879 -1.482 -3.031 1.00 3.22 H new ATOM 0 HG13 VAL A 11 -15.090 -1.986 -1.337 1.00 3.22 H new ATOM 0 HG21 VAL A 11 -12.255 -1.162 -0.437 1.00 71.21 H new ATOM 0 HG22 VAL A 11 -13.011 -2.714 -0.007 1.00 71.21 H new ATOM 0 HG23 VAL A 11 -11.430 -2.690 -0.824 1.00 71.21 H new ATOM 226 N GLY A 12 -13.264 -3.701 -4.980 1.00 41.41 N ATOM 227 CA GLY A 12 -13.849 -3.700 -6.308 1.00 44.33 C ATOM 228 C GLY A 12 -14.560 -4.999 -6.629 1.00 51.05 C ATOM 229 O GLY A 12 -15.679 -4.991 -7.144 1.00 24.22 O ATOM 0 H GLY A 12 -12.244 -3.716 -4.961 1.00 41.41 H new ATOM 0 HA2 GLY A 12 -14.555 -2.873 -6.390 1.00 44.33 H new ATOM 0 HA3 GLY A 12 -13.066 -3.526 -7.046 1.00 44.33 H new ATOM 233 N ARG A 13 -13.910 -6.118 -6.327 1.00 71.13 N ATOM 234 CA ARG A 13 -14.487 -7.431 -6.590 1.00 23.22 C ATOM 235 C ARG A 13 -15.555 -7.773 -5.555 1.00 52.53 C ATOM 236 O ARG A 13 -16.512 -8.488 -5.849 1.00 64.04 O ATOM 237 CB ARG A 13 -13.394 -8.502 -6.583 1.00 33.11 C ATOM 238 CG ARG A 13 -13.847 -9.837 -7.151 1.00 63.22 C ATOM 239 CD ARG A 13 -13.518 -9.953 -8.631 1.00 43.24 C ATOM 240 NE ARG A 13 -14.448 -10.835 -9.332 1.00 3.25 N ATOM 241 CZ ARG A 13 -14.211 -11.347 -10.534 1.00 23.00 C ATOM 242 NH1 ARG A 13 -13.080 -11.067 -11.166 1.00 44.14 N ATOM 243 NH2 ARG A 13 -15.106 -12.142 -11.106 1.00 51.21 N ATOM 0 H ARG A 13 -12.984 -6.142 -5.900 1.00 71.13 H new ATOM 0 HA ARG A 13 -14.955 -7.404 -7.574 1.00 23.22 H new ATOM 0 HB2 ARG A 13 -12.541 -8.142 -7.158 1.00 33.11 H new ATOM 0 HB3 ARG A 13 -13.049 -8.650 -5.560 1.00 33.11 H new ATOM 0 HG2 ARG A 13 -13.365 -10.648 -6.605 1.00 63.22 H new ATOM 0 HG3 ARG A 13 -14.921 -9.950 -7.006 1.00 63.22 H new ATOM 0 HD2 ARG A 13 -13.544 -8.963 -9.087 1.00 43.24 H new ATOM 0 HD3 ARG A 13 -12.502 -10.331 -8.748 1.00 43.24 H new ATOM 0 HE ARG A 13 -15.328 -11.070 -8.873 1.00 3.25 H new ATOM 0 HH11 ARG A 13 -12.389 -10.457 -10.729 1.00 44.14 H new ATOM 0 HH12 ARG A 13 -12.901 -11.462 -12.089 1.00 44.14 H new ATOM 0 HH21 ARG A 13 -15.977 -12.360 -10.622 1.00 51.21 H new ATOM 0 HH22 ARG A 13 -14.923 -12.535 -12.029 1.00 51.21 H new ATOM 257 N ASN A 14 -15.384 -7.256 -4.343 1.00 11.42 N ATOM 258 CA ASN A 14 -16.333 -7.507 -3.264 1.00 40.41 C ATOM 259 C ASN A 14 -17.744 -7.098 -3.675 1.00 12.51 C ATOM 260 O ASN A 14 -18.630 -7.941 -3.819 1.00 4.33 O ATOM 261 CB ASN A 14 -15.916 -6.747 -2.003 1.00 53.43 C ATOM 262 CG ASN A 14 -16.611 -7.265 -0.759 1.00 74.43 C ATOM 263 OD1 ASN A 14 -17.326 -8.267 -0.806 1.00 53.40 O ATOM 264 ND2 ASN A 14 -16.404 -6.584 0.362 1.00 73.14 N ATOM 0 H ASN A 14 -14.597 -6.661 -4.083 1.00 11.42 H new ATOM 0 HA ASN A 14 -16.331 -8.576 -3.053 1.00 40.41 H new ATOM 0 HB2 ASN A 14 -14.837 -6.828 -1.873 1.00 53.43 H new ATOM 0 HB3 ASN A 14 -16.143 -5.688 -2.128 1.00 53.43 H new ATOM 0 HD21 ASN A 14 -16.845 -6.886 1.231 1.00 73.14 H new ATOM 0 HD22 ASN A 14 -15.804 -5.759 0.354 1.00 73.14 H new ATOM 271 N VAL A 15 -17.946 -5.797 -3.863 1.00 35.20 N ATOM 272 CA VAL A 15 -19.249 -5.276 -4.259 1.00 11.40 C ATOM 273 C VAL A 15 -19.786 -6.009 -5.483 1.00 20.32 C ATOM 274 O VAL A 15 -20.909 -6.514 -5.473 1.00 64.43 O ATOM 275 CB VAL A 15 -19.180 -3.768 -4.567 1.00 61.13 C ATOM 276 CG1 VAL A 15 -20.569 -3.217 -4.853 1.00 24.02 C ATOM 277 CG2 VAL A 15 -18.526 -3.019 -3.416 1.00 14.20 C ATOM 0 H VAL A 15 -17.224 -5.085 -3.747 1.00 35.20 H new ATOM 0 HA VAL A 15 -19.923 -5.438 -3.418 1.00 11.40 H new ATOM 0 HB VAL A 15 -18.568 -3.624 -5.458 1.00 61.13 H new ATOM 0 HG11 VAL A 15 -20.500 -2.151 -5.068 1.00 24.02 H new ATOM 0 HG12 VAL A 15 -20.996 -3.734 -5.713 1.00 24.02 H new ATOM 0 HG13 VAL A 15 -21.208 -3.371 -3.983 1.00 24.02 H new ATOM 0 HG21 VAL A 15 -18.485 -1.955 -3.650 1.00 14.20 H new ATOM 0 HG22 VAL A 15 -19.109 -3.168 -2.507 1.00 14.20 H new ATOM 0 HG23 VAL A 15 -17.515 -3.396 -3.265 1.00 14.20 H new ATOM 287 N ARG A 16 -18.976 -6.065 -6.535 1.00 52.52 N ATOM 288 CA ARG A 16 -19.370 -6.736 -7.768 1.00 31.23 C ATOM 289 C ARG A 16 -19.858 -8.154 -7.483 1.00 11.45 C ATOM 290 O ARG A 16 -21.008 -8.492 -7.761 1.00 35.52 O ATOM 291 CB ARG A 16 -18.197 -6.777 -8.749 1.00 21.13 C ATOM 292 CG ARG A 16 -18.314 -5.769 -9.880 1.00 5.30 C ATOM 293 CD ARG A 16 -16.961 -5.174 -10.238 1.00 5.02 C ATOM 294 NE ARG A 16 -17.022 -4.364 -11.451 1.00 54.05 N ATOM 295 CZ ARG A 16 -17.599 -3.169 -11.509 1.00 1.44 C ATOM 296 NH1 ARG A 16 -18.160 -2.647 -10.426 1.00 63.04 N ATOM 297 NH2 ARG A 16 -17.615 -2.492 -12.650 1.00 64.21 N ATOM 0 H ARG A 16 -18.043 -5.654 -6.558 1.00 52.52 H new ATOM 0 HA ARG A 16 -20.188 -6.171 -8.214 1.00 31.23 H new ATOM 0 HB2 ARG A 16 -17.271 -6.593 -8.204 1.00 21.13 H new ATOM 0 HB3 ARG A 16 -18.123 -7.779 -9.172 1.00 21.13 H new ATOM 0 HG2 ARG A 16 -18.743 -6.253 -10.757 1.00 5.30 H new ATOM 0 HG3 ARG A 16 -18.998 -4.972 -9.589 1.00 5.30 H new ATOM 0 HD2 ARG A 16 -16.605 -4.561 -9.410 1.00 5.02 H new ATOM 0 HD3 ARG A 16 -16.237 -5.977 -10.375 1.00 5.02 H new ATOM 0 HE ARG A 16 -16.598 -4.736 -12.301 1.00 54.05 H new ATOM 0 HH11 ARG A 16 -18.149 -3.163 -9.546 1.00 63.04 H new ATOM 0 HH12 ARG A 16 -18.602 -1.729 -10.473 1.00 63.04 H new ATOM 0 HH21 ARG A 16 -17.184 -2.889 -13.485 1.00 64.21 H new ATOM 0 HH22 ARG A 16 -18.059 -1.575 -12.692 1.00 64.21 H new ATOM 311 N ASP A 17 -18.976 -8.977 -6.927 1.00 1.33 N ATOM 312 CA ASP A 17 -19.317 -10.357 -6.603 1.00 64.22 C ATOM 313 C ASP A 17 -20.566 -10.418 -5.730 1.00 22.42 C ATOM 314 O ASP A 17 -21.424 -11.280 -5.916 1.00 12.21 O ATOM 315 CB ASP A 17 -18.148 -11.040 -5.891 1.00 64.03 C ATOM 316 CG ASP A 17 -18.448 -12.483 -5.538 1.00 71.44 C ATOM 317 OD1 ASP A 17 -18.196 -13.366 -6.385 1.00 54.43 O ATOM 318 OD2 ASP A 17 -18.936 -12.731 -4.415 1.00 41.15 O ATOM 0 H ASP A 17 -18.020 -8.712 -6.691 1.00 1.33 H new ATOM 0 HA ASP A 17 -19.522 -10.883 -7.536 1.00 64.22 H new ATOM 0 HB2 ASP A 17 -17.265 -11.001 -6.529 1.00 64.03 H new ATOM 0 HB3 ASP A 17 -17.908 -10.489 -4.982 1.00 64.03 H new ATOM 323 N GLY A 18 -20.660 -9.498 -4.775 1.00 1.02 N ATOM 324 CA GLY A 18 -21.807 -9.466 -3.886 1.00 43.30 C ATOM 325 C GLY A 18 -23.101 -9.174 -4.620 1.00 4.44 C ATOM 326 O GLY A 18 -24.123 -9.812 -4.366 1.00 41.42 O ATOM 0 H GLY A 18 -19.963 -8.774 -4.601 1.00 1.02 H new ATOM 0 HA2 GLY A 18 -21.892 -10.424 -3.373 1.00 43.30 H new ATOM 0 HA3 GLY A 18 -21.648 -8.707 -3.120 1.00 43.30 H new ATOM 330 N ILE A 19 -23.058 -8.206 -5.530 1.00 24.44 N ATOM 331 CA ILE A 19 -24.236 -7.831 -6.301 1.00 70.31 C ATOM 332 C ILE A 19 -24.574 -8.894 -7.341 1.00 25.30 C ATOM 333 O ILE A 19 -25.744 -9.151 -7.623 1.00 53.14 O ATOM 334 CB ILE A 19 -24.037 -6.479 -7.011 1.00 61.35 C ATOM 335 CG1 ILE A 19 -23.737 -5.381 -5.990 1.00 10.25 C ATOM 336 CG2 ILE A 19 -25.268 -6.126 -7.832 1.00 14.54 C ATOM 337 CD1 ILE A 19 -23.084 -4.157 -6.592 1.00 53.43 C ATOM 0 H ILE A 19 -22.220 -7.668 -5.751 1.00 24.44 H new ATOM 0 HA ILE A 19 -25.061 -7.743 -5.594 1.00 70.31 H new ATOM 0 HB ILE A 19 -23.186 -6.562 -7.687 1.00 61.35 H new ATOM 0 HG12 ILE A 19 -24.666 -5.085 -5.504 1.00 10.25 H new ATOM 0 HG13 ILE A 19 -23.086 -5.785 -5.215 1.00 10.25 H new ATOM 0 HG21 ILE A 19 -25.112 -5.168 -8.328 1.00 14.54 H new ATOM 0 HG22 ILE A 19 -25.439 -6.899 -8.581 1.00 14.54 H new ATOM 0 HG23 ILE A 19 -26.136 -6.058 -7.176 1.00 14.54 H new ATOM 0 HD11 ILE A 19 -22.901 -3.421 -5.810 1.00 53.43 H new ATOM 0 HD12 ILE A 19 -22.138 -4.439 -7.054 1.00 53.43 H new ATOM 0 HD13 ILE A 19 -23.742 -3.728 -7.347 1.00 53.43 H new ATOM 349 N ILE A 20 -23.541 -9.511 -7.906 1.00 3.52 N ATOM 350 CA ILE A 20 -23.728 -10.548 -8.912 1.00 71.12 C ATOM 351 C ILE A 20 -24.255 -11.834 -8.284 1.00 63.24 C ATOM 352 O ILE A 20 -25.160 -12.474 -8.820 1.00 31.34 O ATOM 353 CB ILE A 20 -22.415 -10.854 -9.657 1.00 10.12 C ATOM 354 CG1 ILE A 20 -21.894 -9.596 -10.354 1.00 41.33 C ATOM 355 CG2 ILE A 20 -22.626 -11.975 -10.663 1.00 65.40 C ATOM 356 CD1 ILE A 20 -20.384 -9.513 -10.402 1.00 53.25 C ATOM 0 H ILE A 20 -22.566 -9.310 -7.684 1.00 3.52 H new ATOM 0 HA ILE A 20 -24.460 -10.168 -9.625 1.00 71.12 H new ATOM 0 HB ILE A 20 -21.670 -11.179 -8.931 1.00 10.12 H new ATOM 0 HG12 ILE A 20 -22.284 -9.566 -11.371 1.00 41.33 H new ATOM 0 HG13 ILE A 20 -22.282 -8.718 -9.838 1.00 41.33 H new ATOM 0 HG21 ILE A 20 -21.689 -12.180 -11.181 1.00 65.40 H new ATOM 0 HG22 ILE A 20 -22.956 -12.874 -10.142 1.00 65.40 H new ATOM 0 HG23 ILE A 20 -23.384 -11.676 -11.387 1.00 65.40 H new ATOM 0 HD11 ILE A 20 -20.086 -8.596 -10.910 1.00 53.25 H new ATOM 0 HD12 ILE A 20 -19.987 -9.511 -9.387 1.00 53.25 H new ATOM 0 HD13 ILE A 20 -19.989 -10.373 -10.944 1.00 53.25 H new ATOM 368 N LYS A 21 -23.683 -12.207 -7.144 1.00 41.24 N ATOM 369 CA LYS A 21 -24.096 -13.415 -6.440 1.00 4.21 C ATOM 370 C LYS A 21 -25.603 -13.422 -6.210 1.00 34.14 C ATOM 371 O LYS A 21 -26.333 -14.189 -6.838 1.00 1.15 O ATOM 372 CB LYS A 21 -23.364 -13.524 -5.100 1.00 42.13 C ATOM 373 CG LYS A 21 -22.012 -14.210 -5.200 1.00 11.54 C ATOM 374 CD LYS A 21 -21.927 -15.412 -4.274 1.00 54.24 C ATOM 375 CE LYS A 21 -20.691 -16.250 -4.562 1.00 75.51 C ATOM 376 NZ LYS A 21 -20.344 -17.138 -3.418 1.00 15.35 N ATOM 0 H LYS A 21 -22.932 -11.690 -6.688 1.00 41.24 H new ATOM 0 HA LYS A 21 -23.837 -14.274 -7.060 1.00 4.21 H new ATOM 0 HB2 LYS A 21 -23.225 -12.524 -4.689 1.00 42.13 H new ATOM 0 HB3 LYS A 21 -23.990 -14.074 -4.397 1.00 42.13 H new ATOM 0 HG2 LYS A 21 -21.840 -14.529 -6.228 1.00 11.54 H new ATOM 0 HG3 LYS A 21 -21.223 -13.500 -4.950 1.00 11.54 H new ATOM 0 HD2 LYS A 21 -21.906 -15.074 -3.238 1.00 54.24 H new ATOM 0 HD3 LYS A 21 -22.820 -16.026 -4.390 1.00 54.24 H new ATOM 0 HE2 LYS A 21 -20.862 -16.855 -5.452 1.00 75.51 H new ATOM 0 HE3 LYS A 21 -19.849 -15.593 -4.780 1.00 75.51 H new ATOM 0 HZ1 LYS A 21 -19.496 -17.692 -3.654 1.00 15.35 H new ATOM 0 HZ2 LYS A 21 -20.156 -16.560 -2.574 1.00 15.35 H new ATOM 0 HZ3 LYS A 21 -21.137 -17.783 -3.226 1.00 15.35 H new ATOM 421 N ALA A 25 -27.555 -4.981 -2.725 1.00 52.43 N ATOM 422 CA ALA A 25 -26.351 -4.672 -1.964 1.00 33.23 C ATOM 423 C ALA A 25 -26.686 -4.364 -0.508 1.00 72.23 C ATOM 424 O ALA A 25 -25.857 -4.550 0.383 1.00 74.12 O ATOM 425 CB ALA A 25 -25.612 -3.502 -2.596 1.00 60.41 C ATOM 0 HA ALA A 25 -25.704 -5.549 -1.984 1.00 33.23 H new ATOM 0 HB1 ALA A 25 -24.715 -3.283 -2.017 1.00 60.41 H new ATOM 0 HB2 ALA A 25 -25.331 -3.758 -3.617 1.00 60.41 H new ATOM 0 HB3 ALA A 25 -26.260 -2.626 -2.607 1.00 60.41 H new ATOM 431 N VAL A 26 -27.906 -3.891 -0.274 1.00 33.41 N ATOM 432 CA VAL A 26 -28.351 -3.558 1.074 1.00 0.20 C ATOM 433 C VAL A 26 -28.109 -4.717 2.035 1.00 55.51 C ATOM 434 O VAL A 26 -27.734 -4.511 3.189 1.00 63.44 O ATOM 435 CB VAL A 26 -29.846 -3.190 1.097 1.00 54.34 C ATOM 436 CG1 VAL A 26 -30.682 -4.311 0.498 1.00 43.04 C ATOM 437 CG2 VAL A 26 -30.297 -2.878 2.516 1.00 64.30 C ATOM 0 H VAL A 26 -28.604 -3.730 -1.000 1.00 33.41 H new ATOM 0 HA VAL A 26 -27.767 -2.695 1.396 1.00 0.20 H new ATOM 0 HB VAL A 26 -29.991 -2.297 0.490 1.00 54.34 H new ATOM 0 HG11 VAL A 26 -31.736 -4.032 0.523 1.00 43.04 H new ATOM 0 HG12 VAL A 26 -30.376 -4.481 -0.534 1.00 43.04 H new ATOM 0 HG13 VAL A 26 -30.534 -5.224 1.075 1.00 43.04 H new ATOM 0 HG21 VAL A 26 -31.356 -2.620 2.513 1.00 64.30 H new ATOM 0 HG22 VAL A 26 -30.138 -3.751 3.149 1.00 64.30 H new ATOM 0 HG23 VAL A 26 -29.720 -2.039 2.905 1.00 64.30 H new ATOM 447 N ALA A 27 -28.328 -5.935 1.551 1.00 44.22 N ATOM 448 CA ALA A 27 -28.131 -7.127 2.366 1.00 72.22 C ATOM 449 C ALA A 27 -26.653 -7.347 2.670 1.00 12.32 C ATOM 450 O ALA A 27 -26.252 -7.418 3.832 1.00 11.20 O ATOM 451 CB ALA A 27 -28.715 -8.346 1.667 1.00 62.20 C ATOM 0 H ALA A 27 -28.642 -6.122 0.599 1.00 44.22 H new ATOM 0 HA ALA A 27 -28.651 -6.980 3.312 1.00 72.22 H new ATOM 0 HB1 ALA A 27 -28.561 -9.229 2.287 1.00 62.20 H new ATOM 0 HB2 ALA A 27 -29.783 -8.197 1.507 1.00 62.20 H new ATOM 0 HB3 ALA A 27 -28.220 -8.486 0.706 1.00 62.20 H new ATOM 457 N VAL A 28 -25.847 -7.454 1.619 1.00 63.30 N ATOM 458 CA VAL A 28 -24.412 -7.666 1.774 1.00 15.41 C ATOM 459 C VAL A 28 -23.785 -6.571 2.630 1.00 51.34 C ATOM 460 O VAL A 28 -22.876 -6.828 3.418 1.00 24.52 O ATOM 461 CB VAL A 28 -23.700 -7.707 0.409 1.00 13.30 C ATOM 462 CG1 VAL A 28 -22.210 -7.952 0.591 1.00 12.11 C ATOM 463 CG2 VAL A 28 -24.319 -8.773 -0.482 1.00 54.44 C ATOM 0 H VAL A 28 -26.163 -7.397 0.651 1.00 63.30 H new ATOM 0 HA VAL A 28 -24.285 -8.628 2.270 1.00 15.41 H new ATOM 0 HB VAL A 28 -23.828 -6.740 -0.077 1.00 13.30 H new ATOM 0 HG11 VAL A 28 -21.724 -7.978 -0.384 1.00 12.11 H new ATOM 0 HG12 VAL A 28 -21.780 -7.149 1.190 1.00 12.11 H new ATOM 0 HG13 VAL A 28 -22.057 -8.905 1.098 1.00 12.11 H new ATOM 0 HG21 VAL A 28 -23.804 -8.788 -1.443 1.00 54.44 H new ATOM 0 HG22 VAL A 28 -24.223 -9.748 -0.003 1.00 54.44 H new ATOM 0 HG23 VAL A 28 -25.374 -8.548 -0.640 1.00 54.44 H new ATOM 473 N VAL A 29 -24.277 -5.346 2.469 1.00 75.43 N ATOM 474 CA VAL A 29 -23.766 -4.211 3.227 1.00 35.14 C ATOM 475 C VAL A 29 -24.255 -4.250 4.671 1.00 31.20 C ATOM 476 O VAL A 29 -23.458 -4.241 5.608 1.00 63.42 O ATOM 477 CB VAL A 29 -24.189 -2.874 2.590 1.00 30.20 C ATOM 478 CG1 VAL A 29 -23.675 -1.703 3.414 1.00 34.53 C ATOM 479 CG2 VAL A 29 -23.690 -2.787 1.156 1.00 44.22 C ATOM 0 H VAL A 29 -25.029 -5.115 1.820 1.00 75.43 H new ATOM 0 HA VAL A 29 -22.679 -4.284 3.212 1.00 35.14 H new ATOM 0 HB VAL A 29 -25.278 -2.826 2.576 1.00 30.20 H new ATOM 0 HG11 VAL A 29 -23.984 -0.767 2.948 1.00 34.53 H new ATOM 0 HG12 VAL A 29 -24.086 -1.759 4.422 1.00 34.53 H new ATOM 0 HG13 VAL A 29 -22.587 -1.742 3.463 1.00 34.53 H new ATOM 0 HG21 VAL A 29 -23.998 -1.836 0.721 1.00 44.22 H new ATOM 0 HG22 VAL A 29 -22.602 -2.856 1.144 1.00 44.22 H new ATOM 0 HG23 VAL A 29 -24.112 -3.606 0.574 1.00 44.22 H new ATOM 489 N GLY A 30 -25.573 -4.294 4.843 1.00 22.02 N ATOM 490 CA GLY A 30 -26.146 -4.334 6.176 1.00 62.31 C ATOM 491 C GLY A 30 -25.636 -5.506 6.991 1.00 72.41 C ATOM 492 O GLY A 30 -25.193 -5.334 8.126 1.00 31.40 O ATOM 0 H GLY A 30 -26.254 -4.303 4.083 1.00 22.02 H new ATOM 0 HA2 GLY A 30 -25.913 -3.405 6.696 1.00 62.31 H new ATOM 0 HA3 GLY A 30 -27.232 -4.393 6.100 1.00 62.31 H new ATOM 496 N GLN A 31 -25.701 -6.701 6.411 1.00 2.34 N ATOM 497 CA GLN A 31 -25.244 -7.906 7.093 1.00 12.15 C ATOM 498 C GLN A 31 -23.785 -7.772 7.517 1.00 70.24 C ATOM 499 O GLN A 31 -23.464 -7.835 8.703 1.00 74.20 O ATOM 500 CB GLN A 31 -25.415 -9.126 6.187 1.00 61.10 C ATOM 501 CG GLN A 31 -26.867 -9.510 5.951 1.00 24.40 C ATOM 502 CD GLN A 31 -27.331 -10.627 6.866 1.00 40.43 C ATOM 503 OE1 GLN A 31 -26.916 -10.710 8.022 1.00 32.30 O ATOM 504 NE2 GLN A 31 -28.197 -11.492 6.351 1.00 21.15 N ATOM 0 H GLN A 31 -26.065 -6.860 5.472 1.00 2.34 H new ATOM 0 HA GLN A 31 -25.852 -8.039 7.988 1.00 12.15 H new ATOM 0 HB2 GLN A 31 -24.941 -8.924 5.227 1.00 61.10 H new ATOM 0 HB3 GLN A 31 -24.891 -9.973 6.630 1.00 61.10 H new ATOM 0 HG2 GLN A 31 -27.499 -8.635 6.102 1.00 24.40 H new ATOM 0 HG3 GLN A 31 -26.993 -9.819 4.913 1.00 24.40 H new ATOM 0 HE21 GLN A 31 -28.514 -11.384 5.387 1.00 21.15 H new ATOM 0 HE22 GLN A 31 -28.545 -12.264 6.919 1.00 21.15 H new ATOM 513 N ALA A 32 -22.905 -7.588 6.538 1.00 1.40 N ATOM 514 CA ALA A 32 -21.480 -7.443 6.809 1.00 30.43 C ATOM 515 C ALA A 32 -21.224 -6.335 7.825 1.00 20.20 C ATOM 516 O ALA A 32 -20.485 -6.524 8.791 1.00 73.21 O ATOM 517 CB ALA A 32 -20.723 -7.165 5.519 1.00 3.13 C ATOM 0 H ALA A 32 -23.154 -7.536 5.550 1.00 1.40 H new ATOM 0 HA ALA A 32 -21.119 -8.380 7.234 1.00 30.43 H new ATOM 0 HB1 ALA A 32 -19.660 -7.059 5.736 1.00 3.13 H new ATOM 0 HB2 ALA A 32 -20.871 -7.992 4.825 1.00 3.13 H new ATOM 0 HB3 ALA A 32 -21.095 -6.244 5.070 1.00 3.13 H new ATOM 523 N ALA A 33 -21.839 -5.179 7.600 1.00 43.45 N ATOM 524 CA ALA A 33 -21.678 -4.041 8.496 1.00 1.41 C ATOM 525 C ALA A 33 -22.108 -4.395 9.915 1.00 12.15 C ATOM 526 O ALA A 33 -21.415 -4.079 10.883 1.00 21.42 O ATOM 527 CB ALA A 33 -22.473 -2.849 7.984 1.00 43.34 C ATOM 0 H ALA A 33 -22.454 -5.006 6.805 1.00 43.45 H new ATOM 0 HA ALA A 33 -20.621 -3.776 8.520 1.00 1.41 H new ATOM 0 HB1 ALA A 33 -22.343 -2.006 8.663 1.00 43.34 H new ATOM 0 HB2 ALA A 33 -22.117 -2.573 6.991 1.00 43.34 H new ATOM 0 HB3 ALA A 33 -23.529 -3.112 7.930 1.00 43.34 H new ATOM 533 N THR A 34 -23.258 -5.052 10.034 1.00 63.41 N ATOM 534 CA THR A 34 -23.781 -5.448 11.335 1.00 15.22 C ATOM 535 C THR A 34 -22.890 -6.496 11.991 1.00 73.40 C ATOM 536 O THR A 34 -22.655 -6.459 13.199 1.00 54.52 O ATOM 537 CB THR A 34 -25.212 -6.007 11.219 1.00 51.33 C ATOM 538 OG1 THR A 34 -26.066 -5.041 10.596 1.00 51.24 O ATOM 539 CG2 THR A 34 -25.764 -6.370 12.589 1.00 72.43 C ATOM 0 H THR A 34 -23.845 -5.321 9.244 1.00 63.41 H new ATOM 0 HA THR A 34 -23.798 -4.551 11.954 1.00 15.22 H new ATOM 0 HB THR A 34 -25.178 -6.909 10.608 1.00 51.33 H new ATOM 0 HG1 THR A 34 -26.041 -5.161 9.624 1.00 51.24 H new ATOM 0 HG21 THR A 34 -26.775 -6.762 12.482 1.00 72.43 H new ATOM 0 HG22 THR A 34 -25.128 -7.127 13.049 1.00 72.43 H new ATOM 0 HG23 THR A 34 -25.785 -5.481 13.220 1.00 72.43 H new ATOM 547 N VAL A 35 -22.395 -7.432 11.187 1.00 34.31 N ATOM 548 CA VAL A 35 -21.528 -8.491 11.689 1.00 1.14 C ATOM 549 C VAL A 35 -20.179 -7.933 12.131 1.00 73.34 C ATOM 550 O VAL A 35 -19.633 -8.340 13.156 1.00 3.42 O ATOM 551 CB VAL A 35 -21.297 -9.580 10.625 1.00 33.10 C ATOM 552 CG1 VAL A 35 -20.364 -10.657 11.156 1.00 31.25 C ATOM 553 CG2 VAL A 35 -22.623 -10.182 10.183 1.00 2.14 C ATOM 0 H VAL A 35 -22.580 -7.478 10.185 1.00 34.31 H new ATOM 0 HA VAL A 35 -22.034 -8.934 12.547 1.00 1.14 H new ATOM 0 HB VAL A 35 -20.825 -9.121 9.757 1.00 33.10 H new ATOM 0 HG11 VAL A 35 -20.213 -11.418 10.390 1.00 31.25 H new ATOM 0 HG12 VAL A 35 -19.405 -10.211 11.418 1.00 31.25 H new ATOM 0 HG13 VAL A 35 -20.805 -11.116 12.041 1.00 31.25 H new ATOM 0 HG21 VAL A 35 -22.441 -10.950 9.431 1.00 2.14 H new ATOM 0 HG22 VAL A 35 -23.125 -10.627 11.042 1.00 2.14 H new ATOM 0 HG23 VAL A 35 -23.254 -9.401 9.759 1.00 2.14 H new ATOM 563 N VAL A 36 -19.647 -6.999 11.349 1.00 31.01 N ATOM 564 CA VAL A 36 -18.362 -6.383 11.660 1.00 74.45 C ATOM 565 C VAL A 36 -18.487 -5.411 12.827 1.00 22.33 C ATOM 566 O VAL A 36 -17.747 -5.503 13.807 1.00 13.45 O ATOM 567 CB VAL A 36 -17.790 -5.635 10.441 1.00 2.23 C ATOM 568 CG1 VAL A 36 -16.466 -4.974 10.794 1.00 22.33 C ATOM 569 CG2 VAL A 36 -17.625 -6.583 9.263 1.00 3.22 C ATOM 0 H VAL A 36 -20.086 -6.652 10.496 1.00 31.01 H new ATOM 0 HA VAL A 36 -17.682 -7.189 11.935 1.00 74.45 H new ATOM 0 HB VAL A 36 -18.493 -4.854 10.153 1.00 2.23 H new ATOM 0 HG11 VAL A 36 -16.077 -4.450 9.921 1.00 22.33 H new ATOM 0 HG12 VAL A 36 -16.619 -4.263 11.605 1.00 22.33 H new ATOM 0 HG13 VAL A 36 -15.752 -5.735 11.109 1.00 22.33 H new ATOM 0 HG21 VAL A 36 -17.220 -6.037 8.411 1.00 3.22 H new ATOM 0 HG22 VAL A 36 -16.942 -7.388 9.536 1.00 3.22 H new ATOM 0 HG23 VAL A 36 -18.594 -7.004 8.996 1.00 3.22 H new ATOM 579 N LYS A 37 -19.428 -4.480 12.717 1.00 42.33 N ATOM 580 CA LYS A 37 -19.652 -3.490 13.764 1.00 51.03 C ATOM 581 C LYS A 37 -20.166 -4.153 15.038 1.00 53.43 C ATOM 582 O LYS A 37 -19.449 -4.244 16.034 1.00 32.14 O ATOM 583 CB LYS A 37 -20.650 -2.432 13.288 1.00 1.42 C ATOM 584 CG LYS A 37 -20.933 -1.355 14.321 1.00 12.14 C ATOM 585 CD LYS A 37 -20.218 -0.057 13.985 1.00 71.20 C ATOM 586 CE LYS A 37 -20.307 0.941 15.129 1.00 52.20 C ATOM 587 NZ LYS A 37 -19.137 0.841 16.045 1.00 14.00 N ATOM 0 H LYS A 37 -20.049 -4.390 11.913 1.00 42.33 H new ATOM 0 HA LYS A 37 -18.699 -3.009 13.985 1.00 51.03 H new ATOM 0 HB2 LYS A 37 -20.265 -1.963 12.382 1.00 1.42 H new ATOM 0 HB3 LYS A 37 -21.586 -2.922 13.020 1.00 1.42 H new ATOM 0 HG2 LYS A 37 -22.007 -1.176 14.376 1.00 12.14 H new ATOM 0 HG3 LYS A 37 -20.617 -1.701 15.305 1.00 12.14 H new ATOM 0 HD2 LYS A 37 -19.171 -0.264 13.762 1.00 71.20 H new ATOM 0 HD3 LYS A 37 -20.655 0.378 13.086 1.00 71.20 H new ATOM 0 HE2 LYS A 37 -20.367 1.952 14.725 1.00 52.20 H new ATOM 0 HE3 LYS A 37 -21.224 0.768 15.692 1.00 52.20 H new ATOM 0 HZ1 LYS A 37 -19.235 1.537 16.811 1.00 14.00 H new ATOM 0 HZ2 LYS A 37 -19.094 -0.116 16.450 1.00 14.00 H new ATOM 0 HZ3 LYS A 37 -18.263 1.031 15.514 1.00 14.00 H new