USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -6:sc= -8.55! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -13.3! C(o=-13!,f=-17!) USER MOD Single : A 23 ASN : amide:sc= -0.108 K(o=-0.11,f=-0.82) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -128:sc= 0 (180deg=-0.0341) USER MOD Single : A 38 GLN : amide:sc=-0.00706 X(o=-0.0071,f=0.15) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.472 6.837 -0.173 1.00 0.00 N ATOM 27 CA ILE A 3 -5.826 5.760 -1.122 1.00 0.00 C ATOM 28 C ILE A 3 -5.618 4.402 -0.452 1.00 0.00 C ATOM 29 O ILE A 3 -4.611 4.159 0.178 1.00 0.00 O ATOM 30 CB ILE A 3 -4.940 5.847 -2.365 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.224 7.148 -3.117 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.235 4.659 -3.283 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.366 7.200 -4.384 1.00 0.00 C ATOM 0 HA ILE A 3 -6.870 5.873 -1.414 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.894 5.828 -2.061 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.281 7.207 -3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.004 8.005 -2.480 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.604 4.719 -4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.028 3.729 -2.753 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.283 4.681 -3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.567 8.127 -4.922 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.311 7.160 -4.111 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.608 6.350 -5.022 1.00 0.00 H new ATOM 45 N THR A 4 -6.557 3.513 -0.596 1.00 0.00 N ATOM 46 CA THR A 4 -6.411 2.164 0.015 1.00 0.00 C ATOM 47 C THR A 4 -6.594 1.122 -1.083 1.00 0.00 C ATOM 48 O THR A 4 -7.658 0.999 -1.657 1.00 0.00 O ATOM 49 CB THR A 4 -7.477 1.971 1.093 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.326 2.973 2.090 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.320 0.588 1.731 1.00 0.00 C ATOM 0 H THR A 4 -7.424 3.662 -1.113 1.00 0.00 H new ATOM 0 HA THR A 4 -5.427 2.060 0.472 1.00 0.00 H new ATOM 0 HB THR A 4 -8.466 2.050 0.642 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.010 2.852 2.781 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.081 0.453 2.499 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.436 -0.181 0.967 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.331 0.505 2.182 1.00 0.00 H new ATOM 59 N TYR A 5 -5.568 0.382 -1.400 1.00 0.00 N ATOM 60 CA TYR A 5 -5.708 -0.627 -2.484 1.00 0.00 C ATOM 61 C TYR A 5 -5.483 -2.028 -1.942 1.00 0.00 C ATOM 62 O TYR A 5 -4.579 -2.277 -1.173 1.00 0.00 O ATOM 63 CB TYR A 5 -4.708 -0.309 -3.601 1.00 0.00 C ATOM 64 CG TYR A 5 -3.405 -1.070 -3.451 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.317 -2.432 -3.787 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.256 -0.382 -3.047 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.090 -3.086 -3.721 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.031 -1.048 -2.969 1.00 0.00 C ATOM 69 CZ TYR A 5 -0.949 -2.399 -3.310 1.00 0.00 C ATOM 70 OH TYR A 5 0.257 -3.053 -3.259 1.00 0.00 O ATOM 0 H TYR A 5 -4.649 0.432 -0.960 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.720 -0.586 -2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.157 -0.550 -4.565 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.501 0.761 -3.605 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.201 -2.971 -4.096 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.316 0.666 -2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.022 -4.130 -3.989 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.148 -0.518 -2.645 1.00 0.00 H new ATOM 0 HH TYR A 5 0.121 -4.005 -3.447 1.00 0.00 H new ATOM 80 N ARG A 6 -6.303 -2.954 -2.348 1.00 0.00 N ATOM 81 CA ARG A 6 -6.131 -4.341 -1.864 1.00 0.00 C ATOM 82 C ARG A 6 -5.170 -5.069 -2.793 1.00 0.00 C ATOM 83 O ARG A 6 -5.335 -5.100 -3.995 1.00 0.00 O ATOM 84 CB ARG A 6 -7.484 -5.061 -1.821 1.00 0.00 C ATOM 85 CG ARG A 6 -8.000 -5.291 -3.243 1.00 0.00 C ATOM 86 CD ARG A 6 -9.493 -5.621 -3.195 1.00 0.00 C ATOM 87 NE ARG A 6 -10.250 -4.613 -3.988 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.533 -4.759 -4.172 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.988 -5.092 -5.350 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.360 -4.573 -3.180 1.00 0.00 N ATOM 0 H ARG A 6 -7.081 -2.807 -2.992 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.723 -4.330 -0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.381 -6.015 -1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.203 -4.468 -1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.832 -4.402 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.451 -6.107 -3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.669 -6.620 -3.594 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.843 -5.624 -2.163 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.765 -3.809 -4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.340 -5.238 -6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.991 -5.207 -5.496 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.003 -4.313 -2.260 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.363 -4.687 -3.324 1.00 0.00 H new ATOM 104 N VAL A 7 -4.154 -5.638 -2.230 1.00 0.00 N ATOM 105 CA VAL A 7 -3.153 -6.356 -3.048 1.00 0.00 C ATOM 106 C VAL A 7 -3.677 -7.753 -3.353 1.00 0.00 C ATOM 107 O VAL A 7 -3.782 -8.582 -2.483 1.00 0.00 O ATOM 108 CB VAL A 7 -1.865 -6.436 -2.239 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.697 -6.820 -3.140 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.590 -5.068 -1.621 1.00 0.00 C ATOM 0 H VAL A 7 -3.971 -5.637 -1.227 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.966 -5.840 -3.990 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.974 -7.192 -1.461 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.217 -6.873 -2.548 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.892 -7.791 -3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.579 -6.070 -3.922 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.670 -5.110 -1.038 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.485 -4.326 -2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.419 -4.789 -0.970 1.00 0.00 H new ATOM 120 N ARG A 8 -4.011 -8.017 -4.579 1.00 0.00 N ATOM 121 CA ARG A 8 -4.541 -9.363 -4.933 1.00 0.00 C ATOM 122 C ARG A 8 -3.419 -10.205 -5.532 1.00 0.00 C ATOM 123 O ARG A 8 -2.415 -9.683 -5.968 1.00 0.00 O ATOM 124 CB ARG A 8 -5.670 -9.214 -5.955 1.00 0.00 C ATOM 125 CG ARG A 8 -7.007 -9.542 -5.290 1.00 0.00 C ATOM 126 CD ARG A 8 -7.106 -11.053 -5.063 1.00 0.00 C ATOM 127 NE ARG A 8 -8.432 -11.540 -5.535 1.00 0.00 N ATOM 128 CZ ARG A 8 -8.599 -12.803 -5.817 1.00 0.00 C ATOM 129 NH1 ARG A 8 -8.922 -13.163 -7.028 1.00 0.00 N ATOM 130 NH2 ARG A 8 -8.446 -13.704 -4.885 1.00 0.00 N ATOM 0 H ARG A 8 -3.941 -7.360 -5.356 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.926 -9.852 -4.038 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.687 -8.198 -6.348 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.499 -9.880 -6.801 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.092 -9.014 -4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.831 -9.203 -5.918 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.307 -11.565 -5.599 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.978 -11.282 -4.005 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.209 -10.887 -5.638 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.044 -12.457 -7.754 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.053 -14.150 -7.249 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.196 -13.420 -3.938 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.576 -14.692 -5.104 1.00 0.00 H new ATOM 144 N LYS A 9 -3.567 -11.502 -5.548 1.00 0.00 N ATOM 145 CA LYS A 9 -2.489 -12.354 -6.123 1.00 0.00 C ATOM 146 C LYS A 9 -2.190 -11.875 -7.543 1.00 0.00 C ATOM 147 O LYS A 9 -3.080 -11.545 -8.300 1.00 0.00 O ATOM 148 CB LYS A 9 -2.934 -13.816 -6.163 1.00 0.00 C ATOM 149 CG LYS A 9 -4.277 -13.932 -6.889 1.00 0.00 C ATOM 150 CD LYS A 9 -4.057 -14.527 -8.282 1.00 0.00 C ATOM 151 CE LYS A 9 -4.953 -15.754 -8.460 1.00 0.00 C ATOM 152 NZ LYS A 9 -4.121 -16.990 -8.396 1.00 0.00 N ATOM 0 H LYS A 9 -4.380 -12.004 -5.191 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.596 -12.277 -5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.183 -14.420 -6.671 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.024 -14.206 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.958 -14.562 -6.317 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.744 -12.950 -6.971 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.284 -13.784 -9.046 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.011 -14.806 -8.409 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.717 -15.776 -7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.473 -15.702 -9.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.729 -17.825 -8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.408 -16.968 -9.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.644 -17.040 -7.473 1.00 0.00 H new ATOM 166 N GLY A 10 -0.940 -11.810 -7.898 1.00 0.00 N ATOM 167 CA GLY A 10 -0.578 -11.326 -9.260 1.00 0.00 C ATOM 168 C GLY A 10 -0.408 -9.798 -9.236 1.00 0.00 C ATOM 169 O GLY A 10 0.162 -9.218 -10.139 1.00 0.00 O ATOM 0 H GLY A 10 -0.152 -12.071 -7.305 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.346 -11.800 -9.592 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.353 -11.605 -9.974 1.00 0.00 H new ATOM 173 N ASP A 11 -0.896 -9.139 -8.212 1.00 0.00 N ATOM 174 CA ASP A 11 -0.759 -7.657 -8.140 1.00 0.00 C ATOM 175 C ASP A 11 0.640 -7.303 -7.643 1.00 0.00 C ATOM 176 O ASP A 11 1.174 -7.945 -6.760 1.00 0.00 O ATOM 177 CB ASP A 11 -1.795 -7.085 -7.171 1.00 0.00 C ATOM 178 CG ASP A 11 -3.186 -7.136 -7.807 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.567 -8.196 -8.278 1.00 0.00 O ATOM 180 OD2 ASP A 11 -3.851 -6.114 -7.806 1.00 0.00 O ATOM 0 H ASP A 11 -1.383 -9.567 -7.425 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.919 -7.234 -9.132 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.789 -7.654 -6.241 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.539 -6.056 -6.917 1.00 0.00 H new ATOM 185 N SER A 12 1.235 -6.286 -8.198 1.00 0.00 N ATOM 186 CA SER A 12 2.597 -5.889 -7.750 1.00 0.00 C ATOM 187 C SER A 12 2.521 -4.508 -7.105 1.00 0.00 C ATOM 188 O SER A 12 1.816 -3.645 -7.565 1.00 0.00 O ATOM 189 CB SER A 12 3.542 -5.847 -8.951 1.00 0.00 C ATOM 190 OG SER A 12 3.575 -7.126 -9.567 1.00 0.00 O ATOM 0 H SER A 12 0.837 -5.713 -8.942 1.00 0.00 H new ATOM 0 HA SER A 12 2.975 -6.613 -7.028 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.207 -5.095 -9.666 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.543 -5.559 -8.631 1.00 0.00 H new ATOM 0 HG SER A 12 4.179 -7.102 -10.339 1.00 0.00 H new ATOM 196 N LEU A 13 3.246 -4.303 -6.045 1.00 0.00 N ATOM 197 CA LEU A 13 3.233 -2.979 -5.350 1.00 0.00 C ATOM 198 C LEU A 13 3.469 -1.867 -6.372 1.00 0.00 C ATOM 199 O LEU A 13 2.654 -0.974 -6.525 1.00 0.00 O ATOM 200 CB LEU A 13 4.340 -2.985 -4.292 1.00 0.00 C ATOM 201 CG LEU A 13 3.850 -3.703 -3.020 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.792 -2.858 -2.329 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.222 -5.057 -3.363 1.00 0.00 C ATOM 0 H LEU A 13 3.856 -5.002 -5.621 1.00 0.00 H new ATOM 0 HA LEU A 13 2.271 -2.803 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.226 -3.485 -4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.631 -1.962 -4.053 1.00 0.00 H new ATOM 0 HG LEU A 13 4.712 -3.854 -2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.448 -3.369 -1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.218 -1.892 -2.057 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.950 -2.706 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.884 -5.544 -2.448 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.372 -4.906 -4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.962 -5.687 -3.857 1.00 0.00 H new ATOM 215 N SER A 14 4.557 -1.921 -7.084 1.00 0.00 N ATOM 216 CA SER A 14 4.826 -0.867 -8.099 1.00 0.00 C ATOM 217 C SER A 14 3.707 -0.858 -9.156 1.00 0.00 C ATOM 218 O SER A 14 3.219 0.186 -9.552 1.00 0.00 O ATOM 219 CB SER A 14 6.167 -1.148 -8.779 1.00 0.00 C ATOM 220 OG SER A 14 7.220 -0.653 -7.963 1.00 0.00 O ATOM 0 H SER A 14 5.270 -2.646 -7.008 1.00 0.00 H new ATOM 0 HA SER A 14 4.860 0.105 -7.607 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.289 -2.219 -8.940 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.197 -0.673 -9.760 1.00 0.00 H new ATOM 0 HG SER A 14 8.081 -0.833 -8.395 1.00 0.00 H new ATOM 226 N SER A 15 3.303 -2.018 -9.617 1.00 0.00 N ATOM 227 CA SER A 15 2.223 -2.088 -10.648 1.00 0.00 C ATOM 228 C SER A 15 0.972 -1.392 -10.129 1.00 0.00 C ATOM 229 O SER A 15 0.353 -0.603 -10.817 1.00 0.00 O ATOM 230 CB SER A 15 1.898 -3.549 -10.956 1.00 0.00 C ATOM 231 OG SER A 15 0.750 -3.608 -11.790 1.00 0.00 O ATOM 0 H SER A 15 3.676 -2.920 -9.322 1.00 0.00 H new ATOM 0 HA SER A 15 2.565 -1.592 -11.557 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.745 -4.026 -11.449 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.718 -4.097 -10.031 1.00 0.00 H new ATOM 0 HG SER A 15 0.539 -4.544 -11.991 1.00 0.00 H new ATOM 237 N ILE A 16 0.608 -1.674 -8.921 1.00 0.00 N ATOM 238 CA ILE A 16 -0.590 -1.030 -8.326 1.00 0.00 C ATOM 239 C ILE A 16 -0.381 0.478 -8.357 1.00 0.00 C ATOM 240 O ILE A 16 -1.250 1.216 -8.767 1.00 0.00 O ATOM 241 CB ILE A 16 -0.780 -1.510 -6.886 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.463 -2.884 -6.885 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.665 -0.515 -6.140 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.547 -3.919 -6.232 1.00 0.00 C ATOM 0 H ILE A 16 1.092 -2.331 -8.309 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.483 -1.294 -8.892 1.00 0.00 H new ATOM 0 HB ILE A 16 0.192 -1.586 -6.398 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.408 -2.830 -6.345 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.696 -3.185 -7.906 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.805 -0.851 -5.113 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.189 0.466 -6.139 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.634 -0.448 -6.635 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.038 -4.892 -6.234 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.387 -3.982 -6.790 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.336 -3.622 -5.205 1.00 0.00 H new ATOM 256 N ALA A 17 0.779 0.940 -7.957 1.00 0.00 N ATOM 257 CA ALA A 17 1.045 2.409 -8.000 1.00 0.00 C ATOM 258 C ALA A 17 0.707 2.934 -9.392 1.00 0.00 C ATOM 259 O ALA A 17 0.056 3.944 -9.543 1.00 0.00 O ATOM 260 CB ALA A 17 2.519 2.681 -7.759 1.00 0.00 C ATOM 0 H ALA A 17 1.546 0.367 -7.606 1.00 0.00 H new ATOM 0 HA ALA A 17 0.441 2.895 -7.234 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.701 3.755 -7.793 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.805 2.295 -6.781 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.111 2.188 -8.531 1.00 0.00 H new ATOM 266 N LYS A 18 1.164 2.251 -10.413 1.00 0.00 N ATOM 267 CA LYS A 18 0.887 2.703 -11.809 1.00 0.00 C ATOM 268 C LYS A 18 -0.611 2.975 -11.983 1.00 0.00 C ATOM 269 O LYS A 18 -1.003 3.911 -12.652 1.00 0.00 O ATOM 270 CB LYS A 18 1.324 1.618 -12.793 1.00 0.00 C ATOM 271 CG LYS A 18 1.470 2.226 -14.189 1.00 0.00 C ATOM 272 CD LYS A 18 2.077 1.189 -15.137 1.00 0.00 C ATOM 273 CE LYS A 18 2.981 1.894 -16.150 1.00 0.00 C ATOM 274 NZ LYS A 18 2.925 1.173 -17.452 1.00 0.00 N ATOM 0 H LYS A 18 1.718 1.398 -10.338 1.00 0.00 H new ATOM 0 HA LYS A 18 1.443 3.620 -12.004 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.271 1.182 -12.474 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.591 0.811 -12.811 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.497 2.548 -14.560 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.104 3.111 -14.147 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.650 0.454 -14.571 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.286 0.646 -15.655 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.662 2.928 -16.281 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.006 1.921 -15.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.539 1.652 -18.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.250 0.194 -17.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.947 1.169 -17.805 1.00 0.00 H new ATOM 288 N ARG A 19 -1.447 2.172 -11.378 1.00 0.00 N ATOM 289 CA ARG A 19 -2.918 2.387 -11.498 1.00 0.00 C ATOM 290 C ARG A 19 -3.276 3.802 -11.031 1.00 0.00 C ATOM 291 O ARG A 19 -4.203 4.412 -11.524 1.00 0.00 O ATOM 292 CB ARG A 19 -3.647 1.365 -10.622 1.00 0.00 C ATOM 293 CG ARG A 19 -5.139 1.371 -10.957 1.00 0.00 C ATOM 294 CD ARG A 19 -5.422 0.334 -12.044 1.00 0.00 C ATOM 295 NE ARG A 19 -6.738 -0.312 -11.781 1.00 0.00 N ATOM 296 CZ ARG A 19 -7.591 -0.475 -12.754 1.00 0.00 C ATOM 297 NH1 ARG A 19 -7.948 0.544 -13.488 1.00 0.00 N ATOM 298 NH2 ARG A 19 -8.090 -1.658 -12.993 1.00 0.00 N ATOM 0 H ARG A 19 -1.173 1.374 -10.804 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.218 2.266 -12.539 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.232 0.370 -10.785 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.500 1.604 -9.569 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.724 1.147 -10.065 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.442 2.361 -11.297 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.428 0.811 -13.024 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.632 -0.417 -12.060 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.972 -0.627 -10.840 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.560 1.468 -13.301 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.615 0.416 -14.249 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.813 -2.454 -12.419 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.757 -1.786 -13.754 1.00 0.00 H new ATOM 312 N HIS A 20 -2.541 4.333 -10.089 1.00 0.00 N ATOM 313 CA HIS A 20 -2.834 5.710 -9.599 1.00 0.00 C ATOM 314 C HIS A 20 -1.665 6.645 -9.931 1.00 0.00 C ATOM 315 O HIS A 20 -1.590 7.742 -9.411 1.00 0.00 O ATOM 316 CB HIS A 20 -3.021 5.695 -8.077 1.00 0.00 C ATOM 317 CG HIS A 20 -3.124 4.281 -7.569 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.341 3.663 -7.336 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.169 3.357 -7.222 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.081 2.427 -6.869 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.777 2.194 -6.785 1.00 0.00 N ATOM 0 H HIS A 20 -1.751 3.872 -9.639 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.744 6.062 -10.085 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.182 6.199 -7.597 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.921 6.249 -7.810 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.264 4.069 -7.490 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.102 3.515 -7.281 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.842 1.711 -6.596 1.00 0.00 H new ATOM 329 N GLY A 21 -0.746 6.228 -10.772 1.00 0.00 N ATOM 330 CA GLY A 21 0.416 7.109 -11.095 1.00 0.00 C ATOM 331 C GLY A 21 1.030 7.574 -9.775 1.00 0.00 C ATOM 332 O GLY A 21 1.176 8.754 -9.523 1.00 0.00 O ATOM 0 H GLY A 21 -0.752 5.323 -11.243 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.152 6.568 -11.689 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.094 7.964 -11.689 1.00 0.00 H new ATOM 336 N VAL A 22 1.347 6.646 -8.913 1.00 0.00 N ATOM 337 CA VAL A 22 1.899 7.017 -7.584 1.00 0.00 C ATOM 338 C VAL A 22 3.294 6.421 -7.376 1.00 0.00 C ATOM 339 O VAL A 22 3.779 5.650 -8.178 1.00 0.00 O ATOM 340 CB VAL A 22 0.963 6.504 -6.500 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.065 7.580 -6.170 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.241 5.250 -6.974 1.00 0.00 C ATOM 0 H VAL A 22 1.246 5.644 -9.075 1.00 0.00 H new ATOM 0 HA VAL A 22 1.983 8.103 -7.533 1.00 0.00 H new ATOM 0 HB VAL A 22 1.549 6.263 -5.613 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.737 7.215 -5.393 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.446 8.475 -5.816 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.640 7.820 -7.064 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.425 4.895 -6.188 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.341 5.481 -7.866 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.972 4.476 -7.208 1.00 0.00 H new ATOM 352 N ASN A 23 3.942 6.787 -6.295 1.00 0.00 N ATOM 353 CA ASN A 23 5.310 6.259 -6.022 1.00 0.00 C ATOM 354 C ASN A 23 5.256 5.226 -4.893 1.00 0.00 C ATOM 355 O ASN A 23 5.282 5.553 -3.713 1.00 0.00 O ATOM 356 CB ASN A 23 6.231 7.410 -5.612 1.00 0.00 C ATOM 357 CG ASN A 23 5.871 8.671 -6.401 1.00 0.00 C ATOM 358 OD1 ASN A 23 4.917 9.353 -6.081 1.00 0.00 O ATOM 359 ND2 ASN A 23 6.604 9.014 -7.425 1.00 0.00 N ATOM 0 H ASN A 23 3.579 7.430 -5.591 1.00 0.00 H new ATOM 0 HA ASN A 23 5.695 5.785 -6.925 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.136 7.600 -4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.271 7.139 -5.797 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.376 9.854 -7.957 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.405 8.442 -7.694 1.00 0.00 H new ATOM 366 N ILE A 24 5.200 3.975 -5.235 1.00 0.00 N ATOM 367 CA ILE A 24 5.160 2.935 -4.177 1.00 0.00 C ATOM 368 C ILE A 24 6.330 3.154 -3.217 1.00 0.00 C ATOM 369 O ILE A 24 6.270 2.773 -2.068 1.00 0.00 O ATOM 370 CB ILE A 24 5.223 1.557 -4.818 1.00 0.00 C ATOM 371 CG1 ILE A 24 4.068 1.432 -5.786 1.00 0.00 C ATOM 372 CG2 ILE A 24 5.065 0.476 -3.764 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.737 1.548 -5.023 1.00 0.00 C ATOM 0 H ILE A 24 5.180 3.628 -6.194 1.00 0.00 H new ATOM 0 HA ILE A 24 4.230 3.004 -3.612 1.00 0.00 H new ATOM 0 HB ILE A 24 6.183 1.440 -5.320 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.132 2.211 -6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.118 0.475 -6.306 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.112 -0.504 -4.238 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.866 0.563 -3.030 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.103 0.592 -3.265 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.907 1.458 -5.724 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.673 0.753 -4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.687 2.516 -4.524 1.00 0.00 H new ATOM 385 N LYS A 25 7.376 3.811 -3.657 1.00 0.00 N ATOM 386 CA LYS A 25 8.499 4.094 -2.728 1.00 0.00 C ATOM 387 C LYS A 25 7.951 4.980 -1.610 1.00 0.00 C ATOM 388 O LYS A 25 8.254 4.786 -0.452 1.00 0.00 O ATOM 389 CB LYS A 25 9.627 4.818 -3.459 1.00 0.00 C ATOM 390 CG LYS A 25 9.111 6.134 -4.048 1.00 0.00 C ATOM 391 CD LYS A 25 10.009 6.564 -5.209 1.00 0.00 C ATOM 392 CE LYS A 25 9.634 5.774 -6.464 1.00 0.00 C ATOM 393 NZ LYS A 25 9.982 6.571 -7.674 1.00 0.00 N ATOM 0 H LYS A 25 7.495 4.157 -4.609 1.00 0.00 H new ATOM 0 HA LYS A 25 8.904 3.165 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.449 5.016 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.022 4.185 -4.253 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.085 6.011 -4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.097 6.907 -3.280 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.898 7.633 -5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.055 6.391 -4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.163 4.821 -6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.568 5.547 -6.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.727 6.035 -8.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.458 7.469 -7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.004 6.766 -7.679 1.00 0.00 H new ATOM 407 N ASP A 26 7.101 5.925 -1.945 1.00 0.00 N ATOM 408 CA ASP A 26 6.494 6.771 -0.887 1.00 0.00 C ATOM 409 C ASP A 26 5.683 5.841 -0.015 1.00 0.00 C ATOM 410 O ASP A 26 5.687 5.935 1.198 1.00 0.00 O ATOM 411 CB ASP A 26 5.570 7.833 -1.482 1.00 0.00 C ATOM 412 CG ASP A 26 6.345 8.730 -2.449 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.564 8.681 -2.428 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.706 9.458 -3.189 1.00 0.00 O ATOM 0 H ASP A 26 6.809 6.139 -2.899 1.00 0.00 H new ATOM 0 HA ASP A 26 7.272 7.292 -0.329 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.742 7.353 -2.004 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.137 8.436 -0.684 1.00 0.00 H new ATOM 419 N VAL A 27 5.015 4.906 -0.629 1.00 0.00 N ATOM 420 CA VAL A 27 4.239 3.920 0.178 1.00 0.00 C ATOM 421 C VAL A 27 5.207 3.230 1.139 1.00 0.00 C ATOM 422 O VAL A 27 4.924 3.056 2.311 1.00 0.00 O ATOM 423 CB VAL A 27 3.596 2.880 -0.730 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.683 1.986 0.105 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.782 3.599 -1.799 1.00 0.00 C ATOM 0 H VAL A 27 4.971 4.781 -1.640 1.00 0.00 H new ATOM 0 HA VAL A 27 3.449 4.432 0.727 1.00 0.00 H new ATOM 0 HB VAL A 27 4.361 2.267 -1.206 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.219 1.238 -0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.269 1.487 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.908 2.593 0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.316 2.865 -2.456 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.009 4.203 -1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.438 4.244 -2.383 1.00 0.00 H new ATOM 435 N MET A 28 6.374 2.870 0.660 1.00 0.00 N ATOM 436 CA MET A 28 7.377 2.231 1.551 1.00 0.00 C ATOM 437 C MET A 28 7.966 3.311 2.463 1.00 0.00 C ATOM 438 O MET A 28 8.621 3.025 3.444 1.00 0.00 O ATOM 439 CB MET A 28 8.493 1.605 0.713 1.00 0.00 C ATOM 440 CG MET A 28 7.885 0.819 -0.450 1.00 0.00 C ATOM 441 SD MET A 28 8.780 -0.740 -0.657 1.00 0.00 S ATOM 442 CE MET A 28 10.283 -0.043 -1.384 1.00 0.00 C ATOM 0 H MET A 28 6.669 2.993 -0.309 1.00 0.00 H new ATOM 0 HA MET A 28 6.904 1.449 2.145 1.00 0.00 H new ATOM 0 HB2 MET A 28 9.155 2.383 0.332 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.100 0.945 1.333 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.830 0.622 -0.258 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.938 1.406 -1.367 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.516 -0.567 -2.311 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.128 1.015 -1.595 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.112 -0.156 -0.685 1.00 0.00 H new ATOM 452 N ARG A 29 7.732 4.557 2.144 1.00 0.00 N ATOM 453 CA ARG A 29 8.263 5.659 2.991 1.00 0.00 C ATOM 454 C ARG A 29 7.415 5.763 4.259 1.00 0.00 C ATOM 455 O ARG A 29 7.933 5.922 5.347 1.00 0.00 O ATOM 456 CB ARG A 29 8.193 6.979 2.218 1.00 0.00 C ATOM 457 CG ARG A 29 8.949 8.064 2.988 1.00 0.00 C ATOM 458 CD ARG A 29 8.381 9.436 2.617 1.00 0.00 C ATOM 459 NE ARG A 29 9.240 10.062 1.574 1.00 0.00 N ATOM 460 CZ ARG A 29 9.472 11.346 1.603 1.00 0.00 C ATOM 461 NH1 ARG A 29 10.679 11.785 1.834 1.00 0.00 N ATOM 462 NH2 ARG A 29 8.498 12.191 1.404 1.00 0.00 N ATOM 0 H ARG A 29 7.194 4.857 1.331 1.00 0.00 H new ATOM 0 HA ARG A 29 9.300 5.454 3.256 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.626 6.854 1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.154 7.275 2.078 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.855 7.897 4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.012 8.021 2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.360 9.332 2.249 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.338 10.075 3.499 1.00 0.00 H new ATOM 0 HE ARG A 29 9.647 9.487 0.837 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.440 11.125 1.992 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.861 12.788 1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.554 11.848 1.226 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.681 13.194 1.427 1.00 0.00 H new ATOM 476 N TRP A 30 6.116 5.664 4.137 1.00 0.00 N ATOM 477 CA TRP A 30 5.258 5.750 5.356 1.00 0.00 C ATOM 478 C TRP A 30 5.247 4.393 6.054 1.00 0.00 C ATOM 479 O TRP A 30 5.305 4.309 7.265 1.00 0.00 O ATOM 480 CB TRP A 30 3.830 6.139 4.974 1.00 0.00 C ATOM 481 CG TRP A 30 3.869 7.331 4.081 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.292 8.563 4.440 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.483 7.419 2.686 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.198 9.403 3.345 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.703 8.742 2.239 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.971 6.485 1.776 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.423 9.124 0.927 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.690 6.862 0.458 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.917 8.179 0.033 1.00 0.00 C ATOM 0 H TRP A 30 5.617 5.529 3.257 1.00 0.00 H new ATOM 0 HA TRP A 30 5.661 6.511 6.025 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.337 5.308 4.470 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.249 6.359 5.869 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.645 8.845 5.421 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.462 10.388 3.354 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.792 5.468 2.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.596 10.141 0.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.296 6.134 -0.236 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.700 8.462 -0.986 1.00 0.00 H new ATOM 575 N LEU A 37 1.003 -6.783 2.913 1.00 0.00 N ATOM 576 CA LEU A 37 0.729 -6.917 1.454 1.00 0.00 C ATOM 577 C LEU A 37 0.423 -8.382 1.153 1.00 0.00 C ATOM 578 O LEU A 37 1.228 -9.100 0.597 1.00 0.00 O ATOM 579 CB LEU A 37 1.941 -6.471 0.635 1.00 0.00 C ATOM 580 CG LEU A 37 2.018 -4.941 0.588 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.655 -4.343 1.948 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.441 -4.520 0.221 1.00 0.00 C ATOM 0 HA LEU A 37 -0.118 -6.286 1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.853 -6.874 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.871 -6.870 -0.377 1.00 0.00 H new ATOM 0 HG LEU A 37 1.312 -4.577 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.715 -3.256 1.895 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.640 -4.638 2.216 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.350 -4.709 2.704 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.501 -3.432 0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.137 -4.898 0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.701 -4.929 -0.755 1.00 0.00 H new ATOM 594 N GLN A 38 -0.747 -8.819 1.518 1.00 0.00 N ATOM 595 CA GLN A 38 -1.149 -10.221 1.270 1.00 0.00 C ATOM 596 C GLN A 38 -2.200 -10.198 0.177 1.00 0.00 C ATOM 597 O GLN A 38 -2.749 -9.153 -0.113 1.00 0.00 O ATOM 598 CB GLN A 38 -1.742 -10.820 2.550 1.00 0.00 C ATOM 599 CG GLN A 38 -1.104 -10.158 3.773 1.00 0.00 C ATOM 600 CD GLN A 38 -1.629 -10.823 5.046 1.00 0.00 C ATOM 601 OE1 GLN A 38 -2.191 -10.166 5.900 1.00 0.00 O ATOM 602 NE2 GLN A 38 -1.469 -12.108 5.211 1.00 0.00 N ATOM 0 H GLN A 38 -1.452 -8.250 1.986 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.293 -10.827 0.971 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.822 -10.672 2.566 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.568 -11.896 2.574 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.019 -10.248 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.335 -9.093 3.785 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.997 -12.659 4.494 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.816 -12.561 6.057 1.00 0.00 H new ATOM 611 N PRO A 39 -2.453 -11.334 -0.401 1.00 0.00 N ATOM 612 CA PRO A 39 -3.441 -11.438 -1.473 1.00 0.00 C ATOM 613 C PRO A 39 -4.838 -11.225 -0.899 1.00 0.00 C ATOM 614 O PRO A 39 -5.545 -12.156 -0.562 1.00 0.00 O ATOM 615 CB PRO A 39 -3.233 -12.849 -2.032 1.00 0.00 C ATOM 616 CG PRO A 39 -2.525 -13.651 -0.918 1.00 0.00 C ATOM 617 CD PRO A 39 -1.813 -12.611 -0.028 1.00 0.00 C ATOM 0 HA PRO A 39 -3.331 -10.690 -2.258 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.186 -13.308 -2.297 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.628 -12.824 -2.939 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.243 -14.232 -0.340 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.810 -14.357 -1.340 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.947 -12.832 1.031 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.740 -12.591 -0.216 1.00 0.00 H new ATOM 625 N GLY A 40 -5.220 -9.986 -0.776 1.00 0.00 N ATOM 626 CA GLY A 40 -6.552 -9.646 -0.215 1.00 0.00 C ATOM 627 C GLY A 40 -6.388 -8.644 0.937 1.00 0.00 C ATOM 628 O GLY A 40 -7.291 -8.461 1.730 1.00 0.00 O ATOM 0 H GLY A 40 -4.654 -9.182 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.187 -9.221 -0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.048 -10.548 0.143 1.00 0.00 H new ATOM 632 N ASP A 41 -5.252 -7.987 1.050 1.00 0.00 N ATOM 633 CA ASP A 41 -5.082 -7.009 2.165 1.00 0.00 C ATOM 634 C ASP A 41 -5.033 -5.592 1.595 1.00 0.00 C ATOM 635 O ASP A 41 -4.633 -5.387 0.471 1.00 0.00 O ATOM 636 CB ASP A 41 -3.782 -7.304 2.906 1.00 0.00 C ATOM 637 CG ASP A 41 -4.092 -7.753 4.335 1.00 0.00 C ATOM 638 OD1 ASP A 41 -5.026 -8.518 4.506 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.385 -7.328 5.234 1.00 0.00 O ATOM 0 H ASP A 41 -4.451 -8.087 0.427 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.921 -7.095 2.855 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.223 -8.081 2.384 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.152 -6.415 2.923 1.00 0.00 H new ATOM 644 N LYS A 42 -5.440 -4.612 2.360 1.00 0.00 N ATOM 645 CA LYS A 42 -5.430 -3.211 1.850 1.00 0.00 C ATOM 646 C LYS A 42 -4.037 -2.599 2.012 1.00 0.00 C ATOM 647 O LYS A 42 -3.233 -3.050 2.803 1.00 0.00 O ATOM 648 CB LYS A 42 -6.445 -2.385 2.636 1.00 0.00 C ATOM 649 CG LYS A 42 -7.846 -2.633 2.073 1.00 0.00 C ATOM 650 CD LYS A 42 -8.586 -3.633 2.965 1.00 0.00 C ATOM 651 CE LYS A 42 -9.172 -2.901 4.174 1.00 0.00 C ATOM 652 NZ LYS A 42 -9.437 -3.880 5.266 1.00 0.00 N ATOM 0 H LYS A 42 -5.779 -4.723 3.316 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.692 -3.213 0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.412 -2.656 3.691 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.197 -1.326 2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.400 -1.696 2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.778 -3.018 1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.381 -4.121 2.401 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.904 -4.416 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.479 -2.134 4.519 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.095 -2.394 3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.835 -3.383 6.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.113 -4.597 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.547 -4.344 5.540 1.00 0.00 H new ATOM 666 N LEU A 43 -3.745 -1.584 1.242 1.00 0.00 N ATOM 667 CA LEU A 43 -2.406 -0.941 1.311 1.00 0.00 C ATOM 668 C LEU A 43 -2.546 0.578 1.201 1.00 0.00 C ATOM 669 O LEU A 43 -3.296 1.087 0.390 1.00 0.00 O ATOM 670 CB LEU A 43 -1.566 -1.442 0.146 1.00 0.00 C ATOM 671 CG LEU A 43 -0.355 -2.218 0.667 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.669 -2.326 -0.449 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.279 -1.491 1.857 1.00 0.00 C ATOM 0 H LEU A 43 -4.385 -1.172 0.563 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.933 -1.190 2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.169 -2.082 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.234 -0.600 -0.462 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.677 -3.207 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.539 -2.877 -0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.229 -2.851 -1.297 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.975 -1.327 -0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.139 -2.058 2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.603 -0.498 1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.453 -1.399 2.659 1.00 0.00 H new ATOM 685 N THR A 44 -1.830 1.305 2.015 1.00 0.00 N ATOM 686 CA THR A 44 -1.914 2.787 1.971 1.00 0.00 C ATOM 687 C THR A 44 -1.230 3.324 0.715 1.00 0.00 C ATOM 688 O THR A 44 -0.084 3.029 0.444 1.00 0.00 O ATOM 689 CB THR A 44 -1.205 3.374 3.197 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.157 3.600 4.227 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.529 4.701 2.821 1.00 0.00 C ATOM 0 H THR A 44 -1.187 0.930 2.712 1.00 0.00 H new ATOM 0 HA THR A 44 -2.966 3.074 1.963 1.00 0.00 H new ATOM 0 HB THR A 44 -0.447 2.673 3.547 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.706 3.974 5.013 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.027 5.114 3.696 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.202 4.526 2.032 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.282 5.406 2.469 1.00 0.00 H new ATOM 699 N LEU A 45 -1.912 4.143 -0.031 1.00 0.00 N ATOM 700 CA LEU A 45 -1.290 4.741 -1.240 1.00 0.00 C ATOM 701 C LEU A 45 -1.311 6.259 -1.071 1.00 0.00 C ATOM 702 O LEU A 45 -1.795 6.979 -1.923 1.00 0.00 O ATOM 703 CB LEU A 45 -2.067 4.370 -2.509 1.00 0.00 C ATOM 704 CG LEU A 45 -1.538 3.069 -3.106 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.605 2.501 -4.030 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.276 3.347 -3.924 1.00 0.00 C ATOM 0 H LEU A 45 -2.876 4.425 0.145 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.273 4.363 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.126 4.264 -2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.982 5.173 -3.241 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.301 2.366 -2.307 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.248 1.569 -4.469 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.515 2.309 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.818 3.217 -4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.096 2.414 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.511 4.043 -4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.487 3.783 -3.279 1.00 0.00 H new ATOM 718 N PHE A 46 -0.771 6.754 0.019 1.00 0.00 N ATOM 719 CA PHE A 46 -0.735 8.232 0.230 1.00 0.00 C ATOM 720 C PHE A 46 -0.046 8.861 -0.977 1.00 0.00 C ATOM 721 O PHE A 46 -0.205 10.031 -1.263 1.00 0.00 O ATOM 722 CB PHE A 46 0.067 8.563 1.493 1.00 0.00 C ATOM 723 CG PHE A 46 -0.811 8.463 2.715 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.100 9.010 2.706 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.329 7.827 3.866 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.907 8.918 3.845 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.136 7.735 5.004 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.425 8.280 4.995 1.00 0.00 C ATOM 0 H PHE A 46 -0.356 6.198 0.767 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.748 8.617 0.345 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.910 7.878 1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.480 9.569 1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.471 9.503 1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.666 7.408 3.874 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.902 9.339 3.838 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.764 7.243 5.891 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.048 8.209 5.874 1.00 0.00 H new ATOM 738 N VAL A 47 0.724 8.063 -1.670 1.00 0.00 N ATOM 739 CA VAL A 47 1.460 8.510 -2.871 1.00 0.00 C ATOM 740 C VAL A 47 0.612 9.481 -3.697 1.00 0.00 C ATOM 741 O VAL A 47 -0.589 9.333 -3.814 1.00 0.00 O ATOM 742 CB VAL A 47 1.793 7.267 -3.702 1.00 0.00 C ATOM 743 CG1 VAL A 47 3.042 6.596 -3.157 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.651 6.247 -3.633 1.00 0.00 C ATOM 0 H VAL A 47 0.872 7.082 -1.435 1.00 0.00 H new ATOM 0 HA VAL A 47 2.370 9.033 -2.577 1.00 0.00 H new ATOM 0 HB VAL A 47 1.946 7.589 -4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.271 5.713 -3.754 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.879 7.293 -3.204 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.874 6.300 -2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.908 5.372 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.494 5.946 -2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.262 6.696 -4.023 1.00 0.00 H new