USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 201 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 Set 1.1: A 2 LYS NZ :NH3+ 162:sc= 1.2 (180deg=-0.0494) USER MOD Set 1.2: A 9 SER OG : rot 171:sc= 1.03 USER MOD Set 2.1: A 3 CYS SG : rot 169:sc= 0.466 USER MOD Set 2.2: A 6 CYS SG : rot -52:sc= 0.168 USER MOD Set 2.3: A 19 HIS : no HE2:sc= -1.67 K(o=-0.98,f=-3.7) USER MOD Set 2.4: A 20 GLN : amide:sc= 0.417 K(o=-0.98,f=-1.7) USER MOD Set 2.5: A 23 HIS : no HE2:sc= -0.355 K(o=-0.98,f=-2.9) USER MOD Single : A 1 TYR N :NH3+ 152:sc= 0.142 (180deg=-0.0949) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 133:sc= 0.93 USER MOD Single : A 17 SER OG : rot 74:sc= 1.18 USER MOD Single : A 24 LYS NZ :NH3+ -153:sc= 0.365 (180deg=-1.05!) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 8.097 -2.304 2.447 1.00 0.00 N ATOM 8 CA TYR A 1 6.754 -2.211 2.985 1.00 0.00 C ATOM 9 C TYR A 1 5.818 -2.973 2.056 1.00 0.00 C ATOM 10 O TYR A 1 5.713 -2.616 0.880 1.00 0.00 O ATOM 11 CB TYR A 1 6.309 -0.747 3.101 1.00 0.00 C ATOM 12 CG TYR A 1 7.166 0.133 3.992 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.420 -0.235 5.328 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.630 1.371 3.514 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.164 0.614 6.165 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.364 2.224 4.354 1.00 0.00 C ATOM 17 CZ TYR A 1 8.633 1.846 5.678 1.00 0.00 C ATOM 18 OH TYR A 1 9.310 2.698 6.498 1.00 0.00 O ATOM 0 H1 TYR A 1 8.645 -1.468 2.735 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.558 -3.163 2.810 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.053 -2.348 1.409 1.00 0.00 H new ATOM 0 HA TYR A 1 6.730 -2.642 3.986 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.290 -0.312 2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.286 -0.726 3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.042 -1.172 5.710 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.421 1.667 2.497 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.375 0.320 7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.722 3.172 3.980 1.00 0.00 H new ATOM 0 HH TYR A 1 9.562 3.502 5.998 1.00 0.00 H new ATOM 28 N LYS A 2 5.154 -4.001 2.585 1.00 0.00 N ATOM 29 CA LYS A 2 4.187 -4.805 1.863 1.00 0.00 C ATOM 30 C LYS A 2 2.795 -4.362 2.305 1.00 0.00 C ATOM 31 O LYS A 2 2.565 -4.141 3.494 1.00 0.00 O ATOM 32 CB LYS A 2 4.410 -6.300 2.130 1.00 0.00 C ATOM 33 CG LYS A 2 5.417 -6.901 1.139 1.00 0.00 C ATOM 34 CD LYS A 2 5.583 -8.405 1.403 1.00 0.00 C ATOM 35 CE LYS A 2 6.231 -9.137 0.223 1.00 0.00 C ATOM 36 NZ LYS A 2 7.541 -8.560 -0.118 1.00 0.00 N ATOM 0 H LYS A 2 5.282 -4.299 3.552 1.00 0.00 H new ATOM 0 HA LYS A 2 4.299 -4.661 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.772 -6.439 3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.461 -6.831 2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.074 -6.739 0.117 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.379 -6.398 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.192 -8.549 2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.607 -8.845 1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.350 -10.192 0.470 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.573 -9.085 -0.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.080 -9.239 -0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.404 -7.682 -0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.066 -8.351 0.755 1.00 0.00 H new ATOM 50 N CYS A 3 1.862 -4.227 1.363 1.00 0.00 N ATOM 51 CA CYS A 3 0.501 -3.831 1.680 1.00 0.00 C ATOM 52 C CYS A 3 -0.179 -4.950 2.462 1.00 0.00 C ATOM 53 O CYS A 3 -0.491 -5.982 1.881 1.00 0.00 O ATOM 54 CB CYS A 3 -0.261 -3.593 0.382 1.00 0.00 C ATOM 55 SG CYS A 3 -2.032 -3.405 0.634 1.00 0.00 S ATOM 0 H CYS A 3 2.031 -4.388 0.370 1.00 0.00 H new ATOM 0 HA CYS A 3 0.511 -2.919 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.129 -2.698 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.082 -4.427 -0.296 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.584 -2.980 -0.464 1.00 0.00 H new ATOM 60 N GLY A 4 -0.423 -4.772 3.762 1.00 0.00 N ATOM 61 CA GLY A 4 -1.070 -5.785 4.595 1.00 0.00 C ATOM 62 C GLY A 4 -2.300 -6.430 3.940 1.00 0.00 C ATOM 63 O GLY A 4 -2.568 -7.609 4.151 1.00 0.00 O ATOM 0 H GLY A 4 -0.177 -3.920 4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.346 -6.564 4.833 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.369 -5.329 5.539 1.00 0.00 H new ATOM 67 N LEU A 5 -3.045 -5.656 3.145 1.00 0.00 N ATOM 68 CA LEU A 5 -4.253 -6.111 2.476 1.00 0.00 C ATOM 69 C LEU A 5 -3.998 -6.939 1.207 1.00 0.00 C ATOM 70 O LEU A 5 -4.897 -7.680 0.817 1.00 0.00 O ATOM 71 CB LEU A 5 -5.159 -4.910 2.165 1.00 0.00 C ATOM 72 CG LEU A 5 -5.510 -4.057 3.398 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.282 -2.817 2.943 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.358 -4.835 4.412 1.00 0.00 C ATOM 0 H LEU A 5 -2.816 -4.681 2.949 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.750 -6.789 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.667 -4.278 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.082 -5.271 1.711 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.578 -3.775 3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.535 -2.207 3.810 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.665 -2.236 2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.197 -3.124 2.436 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.582 -4.195 5.266 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.289 -5.152 3.941 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.806 -5.712 4.751 1.00 0.00 H new ATOM 86 N CYS A 6 -2.833 -6.846 0.542 1.00 0.00 N ATOM 87 CA CYS A 6 -2.617 -7.633 -0.687 1.00 0.00 C ATOM 88 C CYS A 6 -1.144 -7.929 -1.002 1.00 0.00 C ATOM 89 O CYS A 6 -0.801 -8.276 -2.129 1.00 0.00 O ATOM 90 CB CYS A 6 -3.324 -6.978 -1.881 1.00 0.00 C ATOM 91 SG CYS A 6 -2.496 -5.526 -2.561 1.00 0.00 S ATOM 0 H CYS A 6 -2.050 -6.255 0.821 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.065 -8.608 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.430 -7.720 -2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.331 -6.693 -1.575 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.254 -4.677 -1.606 1.00 0.00 H new ATOM 96 N GLU A 7 -0.285 -7.806 0.006 1.00 0.00 N ATOM 97 CA GLU A 7 1.149 -8.039 0.057 1.00 0.00 C ATOM 98 C GLU A 7 1.991 -7.668 -1.162 1.00 0.00 C ATOM 99 O GLU A 7 3.007 -8.309 -1.431 1.00 0.00 O ATOM 100 CB GLU A 7 1.422 -9.461 0.569 1.00 0.00 C ATOM 101 CG GLU A 7 0.736 -9.716 1.921 1.00 0.00 C ATOM 102 CD GLU A 7 1.151 -11.061 2.509 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.292 -11.125 3.016 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.329 -11.998 2.431 1.00 0.00 O ATOM 0 H GLU A 7 -0.625 -7.502 0.919 1.00 0.00 H new ATOM 0 HA GLU A 7 1.514 -7.297 0.767 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.067 -10.186 -0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.497 -9.612 0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.992 -8.918 2.617 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.346 -9.691 1.792 1.00 0.00 H new ATOM 111 N ARG A 8 1.619 -6.603 -1.869 1.00 0.00 N ATOM 112 CA ARG A 8 2.431 -6.082 -2.950 1.00 0.00 C ATOM 113 C ARG A 8 3.490 -5.232 -2.243 1.00 0.00 C ATOM 114 O ARG A 8 3.171 -4.566 -1.258 1.00 0.00 O ATOM 115 CB ARG A 8 1.563 -5.267 -3.920 1.00 0.00 C ATOM 116 CG ARG A 8 0.559 -6.161 -4.655 1.00 0.00 C ATOM 117 CD ARG A 8 -0.377 -5.336 -5.547 1.00 0.00 C ATOM 118 NE ARG A 8 -1.539 -6.138 -5.951 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.657 -5.653 -6.507 1.00 0.00 C ATOM 120 NH1 ARG A 8 -2.730 -4.373 -6.879 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.707 -6.453 -6.691 1.00 0.00 N ATOM 0 H ARG A 8 0.755 -6.086 -1.706 1.00 0.00 H new ATOM 0 HA ARG A 8 2.893 -6.855 -3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.029 -4.492 -3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.201 -4.761 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.095 -6.889 -5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.029 -6.723 -3.930 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.710 -4.447 -5.012 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.161 -4.993 -6.431 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.491 -7.145 -5.796 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.930 -3.755 -6.741 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.586 -4.013 -7.302 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.658 -7.432 -6.409 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.560 -6.086 -7.114 1.00 0.00 H new ATOM 135 N SER A 9 4.738 -5.277 -2.709 1.00 0.00 N ATOM 136 CA SER A 9 5.852 -4.529 -2.135 1.00 0.00 C ATOM 137 C SER A 9 5.902 -3.109 -2.698 1.00 0.00 C ATOM 138 O SER A 9 5.746 -2.941 -3.905 1.00 0.00 O ATOM 139 CB SER A 9 7.159 -5.249 -2.462 1.00 0.00 C ATOM 140 OG SER A 9 7.064 -6.587 -2.029 1.00 0.00 O ATOM 0 H SER A 9 5.006 -5.846 -3.512 1.00 0.00 H new ATOM 0 HA SER A 9 5.714 -4.468 -1.056 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.351 -5.213 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.996 -4.752 -1.971 1.00 0.00 H new ATOM 0 HG SER A 9 7.834 -7.094 -2.361 1.00 0.00 H new ATOM 146 N PHE A 10 6.128 -2.105 -1.841 1.00 0.00 N ATOM 147 CA PHE A 10 6.193 -0.702 -2.249 1.00 0.00 C ATOM 148 C PHE A 10 7.522 -0.048 -1.897 1.00 0.00 C ATOM 149 O PHE A 10 7.993 0.823 -2.622 1.00 0.00 O ATOM 150 CB PHE A 10 5.036 0.064 -1.612 1.00 0.00 C ATOM 151 CG PHE A 10 3.703 -0.373 -2.172 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.290 0.138 -3.413 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.043 -1.490 -1.627 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.285 -0.512 -4.144 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.984 -2.093 -2.319 1.00 0.00 C ATOM 156 CZ PHE A 10 1.659 -1.654 -3.614 1.00 0.00 C ATOM 0 H PHE A 10 6.271 -2.247 -0.841 1.00 0.00 H new ATOM 0 HA PHE A 10 6.110 -0.669 -3.335 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.046 -0.092 -0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.170 1.132 -1.781 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.748 1.034 -3.806 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.354 -1.884 -0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.992 -0.136 -5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.420 -2.891 -1.859 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.930 -2.193 -4.201 1.00 0.00 H new ATOM 166 N VAL A 11 8.117 -0.440 -0.772 1.00 0.00 N ATOM 167 CA VAL A 11 9.379 0.010 -0.225 1.00 0.00 C ATOM 168 C VAL A 11 9.303 1.427 0.347 1.00 0.00 C ATOM 169 O VAL A 11 9.921 1.730 1.363 1.00 0.00 O ATOM 170 CB VAL A 11 10.553 -0.222 -1.194 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.739 -0.565 -0.301 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.372 -1.415 -2.152 1.00 0.00 C ATOM 0 H VAL A 11 7.683 -1.143 -0.173 1.00 0.00 H new ATOM 0 HA VAL A 11 9.596 -0.622 0.636 1.00 0.00 H new ATOM 0 HB VAL A 11 10.659 0.667 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.619 -0.745 -0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.936 0.265 0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.512 -1.461 0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.247 -1.501 -2.796 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.256 -2.332 -1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.485 -1.258 -2.765 1.00 0.00 H new ATOM 182 N GLU A 12 8.528 2.281 -0.308 1.00 0.00 N ATOM 183 CA GLU A 12 8.298 3.660 0.015 1.00 0.00 C ATOM 184 C GLU A 12 6.931 3.809 0.693 1.00 0.00 C ATOM 185 O GLU A 12 5.905 3.441 0.116 1.00 0.00 O ATOM 186 CB GLU A 12 8.373 4.431 -1.307 1.00 0.00 C ATOM 187 CG GLU A 12 8.261 5.910 -0.985 1.00 0.00 C ATOM 188 CD GLU A 12 8.467 6.848 -2.172 1.00 0.00 C ATOM 189 OE1 GLU A 12 8.842 6.349 -3.256 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.221 8.056 -1.962 1.00 0.00 O ATOM 0 H GLU A 12 8.011 1.994 -1.139 1.00 0.00 H new ATOM 0 HA GLU A 12 9.037 4.051 0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.312 4.221 -1.820 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.569 4.123 -1.976 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.276 6.100 -0.558 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.994 6.155 -0.216 1.00 0.00 H new ATOM 197 N LYS A 13 6.911 4.361 1.910 1.00 0.00 N ATOM 198 CA LYS A 13 5.677 4.575 2.658 1.00 0.00 C ATOM 199 C LYS A 13 4.690 5.424 1.853 1.00 0.00 C ATOM 200 O LYS A 13 3.490 5.168 1.858 1.00 0.00 O ATOM 201 CB LYS A 13 5.968 5.148 4.054 1.00 0.00 C ATOM 202 CG LYS A 13 6.634 6.531 4.071 1.00 0.00 C ATOM 203 CD LYS A 13 6.917 6.934 5.524 1.00 0.00 C ATOM 204 CE LYS A 13 7.572 8.316 5.609 1.00 0.00 C ATOM 205 NZ LYS A 13 7.796 8.707 7.012 1.00 0.00 N ATOM 0 H LYS A 13 7.750 4.670 2.400 1.00 0.00 H new ATOM 0 HA LYS A 13 5.195 3.611 2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.030 5.208 4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.609 4.448 4.589 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.562 6.509 3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.985 7.267 3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.985 6.937 6.089 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.568 6.193 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.522 8.306 5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.938 9.054 5.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.241 9.647 7.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.885 8.738 7.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.420 8.013 7.470 1.00 0.00 H new ATOM 219 N SER A 14 5.194 6.434 1.145 1.00 0.00 N ATOM 220 CA SER A 14 4.411 7.316 0.299 1.00 0.00 C ATOM 221 C SER A 14 3.655 6.509 -0.767 1.00 0.00 C ATOM 222 O SER A 14 2.485 6.777 -1.047 1.00 0.00 O ATOM 223 CB SER A 14 5.373 8.333 -0.340 1.00 0.00 C ATOM 224 OG SER A 14 6.609 8.358 0.362 1.00 0.00 O ATOM 0 H SER A 14 6.188 6.663 1.148 1.00 0.00 H new ATOM 0 HA SER A 14 3.660 7.843 0.887 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.546 8.072 -1.384 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.922 9.325 -0.330 1.00 0.00 H new ATOM 0 HG SER A 14 7.350 8.326 -0.279 1.00 0.00 H new ATOM 230 N ALA A 15 4.329 5.516 -1.358 1.00 0.00 N ATOM 231 CA ALA A 15 3.741 4.666 -2.380 1.00 0.00 C ATOM 232 C ALA A 15 2.755 3.704 -1.728 1.00 0.00 C ATOM 233 O ALA A 15 1.670 3.486 -2.258 1.00 0.00 O ATOM 234 CB ALA A 15 4.822 3.919 -3.163 1.00 0.00 C ATOM 0 H ALA A 15 5.297 5.285 -1.136 1.00 0.00 H new ATOM 0 HA ALA A 15 3.203 5.286 -3.097 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.354 3.291 -3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.484 4.638 -3.646 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.400 3.295 -2.481 1.00 0.00 H new ATOM 240 N LEU A 16 3.118 3.137 -0.574 1.00 0.00 N ATOM 241 CA LEU A 16 2.278 2.232 0.175 1.00 0.00 C ATOM 242 C LEU A 16 0.945 2.927 0.472 1.00 0.00 C ATOM 243 O LEU A 16 -0.129 2.367 0.240 1.00 0.00 O ATOM 244 CB LEU A 16 3.083 1.880 1.437 1.00 0.00 C ATOM 245 CG LEU A 16 2.625 0.665 2.232 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.195 0.793 2.709 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.690 -0.599 1.393 1.00 0.00 C ATOM 0 H LEU A 16 4.024 3.305 -0.136 1.00 0.00 H new ATOM 0 HA LEU A 16 2.025 1.316 -0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.121 1.721 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.068 2.745 2.101 1.00 0.00 H new ATOM 0 HG LEU A 16 3.301 0.609 3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.917 -0.099 3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.103 1.669 3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.533 0.901 1.850 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.357 -1.449 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.044 -0.491 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.716 -0.766 1.065 1.00 0.00 H new ATOM 259 N SER A 17 1.033 4.167 0.970 1.00 0.00 N ATOM 260 CA SER A 17 -0.109 5.006 1.287 1.00 0.00 C ATOM 261 C SER A 17 -0.970 5.165 0.037 1.00 0.00 C ATOM 262 O SER A 17 -2.156 4.841 0.065 1.00 0.00 O ATOM 263 CB SER A 17 0.360 6.365 1.819 1.00 0.00 C ATOM 264 OG SER A 17 1.174 6.188 2.962 1.00 0.00 O ATOM 0 H SER A 17 1.927 4.618 1.165 1.00 0.00 H new ATOM 0 HA SER A 17 -0.707 4.538 2.069 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.917 6.894 1.046 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.502 6.983 2.070 1.00 0.00 H new ATOM 0 HG SER A 17 2.053 5.851 2.689 1.00 0.00 H new ATOM 270 N ARG A 18 -0.373 5.642 -1.061 1.00 0.00 N ATOM 271 CA ARG A 18 -1.086 5.805 -2.323 1.00 0.00 C ATOM 272 C ARG A 18 -1.783 4.502 -2.715 1.00 0.00 C ATOM 273 O ARG A 18 -2.947 4.521 -3.116 1.00 0.00 O ATOM 274 CB ARG A 18 -0.118 6.228 -3.433 1.00 0.00 C ATOM 275 CG ARG A 18 0.253 7.709 -3.318 1.00 0.00 C ATOM 276 CD ARG A 18 1.463 8.001 -4.213 1.00 0.00 C ATOM 277 NE ARG A 18 1.828 9.424 -4.202 1.00 0.00 N ATOM 278 CZ ARG A 18 2.418 10.066 -3.186 1.00 0.00 C ATOM 279 NH1 ARG A 18 2.675 9.449 -2.029 1.00 0.00 N ATOM 280 NH2 ARG A 18 2.754 11.349 -3.328 1.00 0.00 N ATOM 0 H ARG A 18 0.607 5.922 -1.096 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.838 6.583 -2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.785 5.620 -3.381 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.573 6.040 -4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.591 8.331 -3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.484 7.958 -2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.313 7.407 -3.878 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.241 7.692 -5.234 1.00 0.00 H new ATOM 0 HE ARG A 18 1.614 9.968 -5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.421 8.469 -1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.125 9.958 -1.269 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.561 11.833 -4.205 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.204 11.846 -2.560 1.00 0.00 H new ATOM 294 N HIS A 19 -1.087 3.368 -2.593 1.00 0.00 N ATOM 295 CA HIS A 19 -1.653 2.091 -2.961 1.00 0.00 C ATOM 296 C HIS A 19 -2.895 1.791 -2.125 1.00 0.00 C ATOM 297 O HIS A 19 -3.790 1.126 -2.634 1.00 0.00 O ATOM 298 CB HIS A 19 -0.542 1.046 -2.913 1.00 0.00 C ATOM 299 CG HIS A 19 -1.074 -0.337 -3.098 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.570 -0.882 -4.259 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.421 -1.152 -2.068 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.216 -2.012 -3.920 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.163 -2.194 -2.593 1.00 0.00 N ATOM 0 H HIS A 19 -0.131 3.321 -2.241 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.029 2.088 -3.984 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.192 1.260 -3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.023 1.111 -1.957 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.467 -0.501 -5.200 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.164 -1.012 -1.028 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.706 -2.676 -4.616 1.00 0.00 H new ATOM 311 N GLN A 20 -3.027 2.275 -0.885 1.00 0.00 N ATOM 312 CA GLN A 20 -4.258 2.007 -0.163 1.00 0.00 C ATOM 313 C GLN A 20 -5.483 2.555 -0.880 1.00 0.00 C ATOM 314 O GLN A 20 -6.569 2.066 -0.600 1.00 0.00 O ATOM 315 CB GLN A 20 -4.215 2.527 1.272 1.00 0.00 C ATOM 316 CG GLN A 20 -2.988 2.017 2.017 1.00 0.00 C ATOM 317 CD GLN A 20 -2.788 0.517 1.882 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.532 -0.279 2.444 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.773 0.127 1.125 1.00 0.00 N ATOM 0 H GLN A 20 -2.329 2.827 -0.386 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.345 0.921 -0.128 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.210 3.617 1.265 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.117 2.216 1.799 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.103 2.531 1.641 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.080 2.271 3.073 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.177 0.821 0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.588 -0.867 0.993 1.00 0.00 H new ATOM 328 N ARG A 21 -5.359 3.518 -1.804 1.00 0.00 N ATOM 329 CA ARG A 21 -6.513 4.021 -2.551 1.00 0.00 C ATOM 330 C ARG A 21 -7.290 2.861 -3.198 1.00 0.00 C ATOM 331 O ARG A 21 -8.497 2.953 -3.404 1.00 0.00 O ATOM 332 CB ARG A 21 -6.044 5.045 -3.596 1.00 0.00 C ATOM 333 CG ARG A 21 -7.225 5.663 -4.362 1.00 0.00 C ATOM 334 CD ARG A 21 -6.779 6.820 -5.262 1.00 0.00 C ATOM 335 NE ARG A 21 -6.365 7.989 -4.471 1.00 0.00 N ATOM 336 CZ ARG A 21 -6.071 9.191 -4.984 1.00 0.00 C ATOM 337 NH1 ARG A 21 -6.096 9.386 -6.304 1.00 0.00 N ATOM 338 NH2 ARG A 21 -5.758 10.202 -4.172 1.00 0.00 N ATOM 0 H ARG A 21 -4.473 3.961 -2.049 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.197 4.522 -1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.478 5.835 -3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.367 4.561 -4.300 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.706 4.896 -4.969 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.970 6.022 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.951 6.494 -5.892 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.595 7.100 -5.928 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.297 7.876 -3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.340 8.617 -6.929 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.871 10.304 -6.688 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.743 10.059 -3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.534 11.118 -4.561 1.00 0.00 H new ATOM 352 N VAL A 22 -6.593 1.763 -3.501 1.00 0.00 N ATOM 353 CA VAL A 22 -7.102 0.548 -4.091 1.00 0.00 C ATOM 354 C VAL A 22 -8.137 -0.143 -3.189 1.00 0.00 C ATOM 355 O VAL A 22 -9.004 -0.854 -3.690 1.00 0.00 O ATOM 356 CB VAL A 22 -5.850 -0.324 -4.257 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.094 -1.736 -4.724 1.00 0.00 C ATOM 358 CG2 VAL A 22 -4.851 0.281 -5.248 1.00 0.00 C ATOM 0 H VAL A 22 -5.590 1.708 -3.324 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.625 0.734 -5.029 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.460 -0.355 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.143 -2.261 -4.807 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.732 -2.252 -4.006 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.584 -1.718 -5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.982 -0.371 -5.332 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.324 0.383 -6.225 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.535 1.262 -4.893 1.00 0.00 H new ATOM 368 N HIS A 23 -8.031 0.040 -1.867 1.00 0.00 N ATOM 369 CA HIS A 23 -8.886 -0.605 -0.873 1.00 0.00 C ATOM 370 C HIS A 23 -9.587 0.423 0.011 1.00 0.00 C ATOM 371 O HIS A 23 -10.807 0.431 0.145 1.00 0.00 O ATOM 372 CB HIS A 23 -8.015 -1.513 0.012 1.00 0.00 C ATOM 373 CG HIS A 23 -6.916 -2.242 -0.715 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.095 -3.291 -1.585 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.567 -2.029 -0.566 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.877 -3.735 -1.929 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.920 -3.035 -1.304 1.00 0.00 N ATOM 0 H HIS A 23 -7.331 0.656 -1.453 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.648 -1.183 -1.395 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.569 -0.907 0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.658 -2.247 0.498 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.988 -3.663 -1.909 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.096 -1.243 0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.692 -4.547 -2.617 1.00 0.00 H new ATOM 385 N LYS A 24 -8.762 1.275 0.621 1.00 0.00 N ATOM 386 CA LYS A 24 -9.033 2.352 1.553 1.00 0.00 C ATOM 387 C LYS A 24 -10.122 2.041 2.590 1.00 0.00 C ATOM 388 O LYS A 24 -10.879 2.917 3.002 1.00 0.00 O ATOM 389 CB LYS A 24 -9.175 3.704 0.825 1.00 0.00 C ATOM 390 CG LYS A 24 -10.119 3.736 -0.394 1.00 0.00 C ATOM 391 CD LYS A 24 -11.617 3.510 -0.119 1.00 0.00 C ATOM 392 CE LYS A 24 -12.382 4.762 0.332 1.00 0.00 C ATOM 393 NZ LYS A 24 -11.880 5.303 1.605 1.00 0.00 N ATOM 0 H LYS A 24 -7.760 1.210 0.444 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.150 2.451 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.524 4.444 1.545 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.185 4.020 0.497 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.006 4.702 -0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.785 2.977 -1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.084 3.122 -1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.720 2.742 0.648 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.305 5.528 -0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.440 4.519 0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.645 5.812 2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.547 4.523 2.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.093 5.957 1.418 1.00 0.00 H new