USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 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 20 HIS : no HD1:sc= 1.6 K(o=2.4,f=-8.3!) USER MOD Set 1.2: A 25 THR OG1 : rot 179:sc= 0.775 USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc=0.000469 USER MOD Set 2.2: A 17 THR OG1 : rot -140:sc= -0.122 USER MOD Set 3.1: A 9 LYS NZ :NH3+ 161:sc= 1.16 (180deg=0.293) USER MOD Set 3.2: A 14 SER OG : rot 180:sc= -0.0292 USER MOD Single : A 5 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.239) USER MOD Single : A 12 ASN : amide:sc= 0.422 K(o=0.42,f=-1.4) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0101 K(o=-0.01,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -140:sc= 0.00462 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 171:sc=-0.00536 (180deg=-0.12) USER MOD Single : A 44 HIS : no HE2:sc= 0.82 K(o=0.82,f=-3.3!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 5.365 21.541 -2.170 1.00 0.00 N ATOM 45 CA ILE A 4 6.627 21.955 -2.789 1.00 0.00 C ATOM 46 C ILE A 4 6.514 21.857 -4.313 1.00 0.00 C ATOM 47 O ILE A 4 7.086 22.667 -5.037 1.00 0.00 O ATOM 48 CB ILE A 4 7.782 21.064 -2.266 1.00 0.00 C ATOM 49 CG1 ILE A 4 9.130 21.742 -2.566 1.00 0.00 C ATOM 50 CG2 ILE A 4 7.749 19.679 -2.932 1.00 0.00 C ATOM 51 CD1 ILE A 4 10.228 21.125 -1.695 1.00 0.00 C ATOM 0 HA ILE A 4 6.840 22.991 -2.525 1.00 0.00 H new ATOM 0 HB ILE A 4 7.660 20.936 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.380 21.623 -3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.059 22.813 -2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.569 19.072 -2.549 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.801 19.190 -2.709 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.854 19.792 -4.011 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.180 21.609 -1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.980 21.267 -0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.306 20.059 -1.909 1.00 0.00 H new ATOM 63 N LYS A 5 5.776 20.841 -4.778 1.00 0.00 N ATOM 64 CA LYS A 5 5.596 20.557 -6.193 1.00 0.00 C ATOM 65 C LYS A 5 5.221 21.804 -6.977 1.00 0.00 C ATOM 66 O LYS A 5 5.997 22.285 -7.798 1.00 0.00 O ATOM 67 CB LYS A 5 4.493 19.502 -6.341 1.00 0.00 C ATOM 68 CG LYS A 5 4.750 18.332 -5.384 1.00 0.00 C ATOM 69 CD LYS A 5 4.013 17.073 -5.871 1.00 0.00 C ATOM 70 CE LYS A 5 2.542 17.385 -6.200 1.00 0.00 C ATOM 71 NZ LYS A 5 1.850 18.019 -5.062 1.00 0.00 N ATOM 0 H LYS A 5 5.284 20.189 -4.167 1.00 0.00 H new ATOM 0 HA LYS A 5 6.539 20.190 -6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.521 19.948 -6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.460 19.141 -7.369 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.820 18.134 -5.320 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.414 18.593 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.511 16.676 -6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.061 16.300 -5.104 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.495 18.044 -7.067 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.027 16.464 -6.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.893 17.623 -4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.382 17.837 -4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.787 19.045 -5.222 1.00 0.00 H new ATOM 85 N ASP A 6 4.018 22.304 -6.730 1.00 0.00 N ATOM 86 CA ASP A 6 3.493 23.459 -7.430 1.00 0.00 C ATOM 87 C ASP A 6 4.470 24.623 -7.374 1.00 0.00 C ATOM 88 O ASP A 6 4.887 25.119 -8.407 1.00 0.00 O ATOM 89 CB ASP A 6 2.158 23.856 -6.800 1.00 0.00 C ATOM 90 CG ASP A 6 1.073 22.849 -7.144 1.00 0.00 C ATOM 91 OD1 ASP A 6 1.115 21.744 -6.555 1.00 0.00 O ATOM 92 OD2 ASP A 6 0.222 23.205 -7.990 1.00 0.00 O ATOM 0 H ASP A 6 3.380 21.916 -6.035 1.00 0.00 H new ATOM 0 HA ASP A 6 3.345 23.202 -8.479 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.268 23.922 -5.718 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.866 24.845 -7.152 1.00 0.00 H new ATOM 97 N VAL A 7 4.821 25.061 -6.165 1.00 0.00 N ATOM 98 CA VAL A 7 5.690 26.218 -5.981 1.00 0.00 C ATOM 99 C VAL A 7 6.953 26.101 -6.832 1.00 0.00 C ATOM 100 O VAL A 7 7.378 27.080 -7.426 1.00 0.00 O ATOM 101 CB VAL A 7 6.046 26.358 -4.494 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.127 27.430 -4.308 1.00 0.00 C ATOM 103 CG2 VAL A 7 4.797 26.769 -3.710 1.00 0.00 C ATOM 0 H VAL A 7 4.513 24.627 -5.295 1.00 0.00 H new ATOM 0 HA VAL A 7 5.159 27.112 -6.308 1.00 0.00 H new ATOM 0 HB VAL A 7 6.420 25.402 -4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.371 27.521 -3.250 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.021 27.146 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.758 28.387 -4.678 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.047 26.869 -2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.428 27.723 -4.087 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.026 26.008 -3.830 1.00 0.00 H new ATOM 113 N ALA A 8 7.552 24.913 -6.881 1.00 0.00 N ATOM 114 CA ALA A 8 8.794 24.705 -7.608 1.00 0.00 C ATOM 115 C ALA A 8 8.695 25.178 -9.060 1.00 0.00 C ATOM 116 O ALA A 8 9.426 26.083 -9.464 1.00 0.00 O ATOM 117 CB ALA A 8 9.163 23.224 -7.549 1.00 0.00 C ATOM 0 H ALA A 8 7.191 24.077 -6.421 1.00 0.00 H new ATOM 0 HA ALA A 8 9.574 25.301 -7.135 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.094 23.059 -8.092 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.291 22.922 -6.510 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.368 22.633 -8.003 1.00 0.00 H new ATOM 123 N LYS A 9 7.814 24.562 -9.850 1.00 0.00 N ATOM 124 CA LYS A 9 7.707 24.886 -11.271 1.00 0.00 C ATOM 125 C LYS A 9 6.912 26.170 -11.470 1.00 0.00 C ATOM 126 O LYS A 9 7.250 26.974 -12.334 1.00 0.00 O ATOM 127 CB LYS A 9 7.051 23.716 -12.013 1.00 0.00 C ATOM 128 CG LYS A 9 7.742 22.399 -11.623 1.00 0.00 C ATOM 129 CD LYS A 9 7.491 21.331 -12.695 1.00 0.00 C ATOM 130 CE LYS A 9 8.456 21.512 -13.879 1.00 0.00 C ATOM 131 NZ LYS A 9 9.854 21.253 -13.482 1.00 0.00 N ATOM 0 H LYS A 9 7.168 23.840 -9.531 1.00 0.00 H new ATOM 0 HA LYS A 9 8.705 25.048 -11.678 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.990 23.667 -11.768 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.123 23.870 -13.090 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.813 22.563 -11.506 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.366 22.054 -10.660 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.619 20.338 -12.263 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.461 21.396 -13.046 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.175 20.835 -14.686 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.369 22.526 -14.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.427 21.065 -14.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.233 22.084 -12.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.888 20.427 -12.851 1.00 0.00 H new ATOM 145 N ARG A 10 5.861 26.363 -10.667 1.00 0.00 N ATOM 146 CA ARG A 10 5.038 27.557 -10.751 1.00 0.00 C ATOM 147 C ARG A 10 5.916 28.790 -10.545 1.00 0.00 C ATOM 148 O ARG A 10 5.685 29.823 -11.171 1.00 0.00 O ATOM 149 CB ARG A 10 3.919 27.481 -9.707 1.00 0.00 C ATOM 150 CG ARG A 10 2.840 28.524 -10.012 1.00 0.00 C ATOM 151 CD ARG A 10 1.707 28.407 -8.986 1.00 0.00 C ATOM 152 NE ARG A 10 1.160 27.039 -8.934 1.00 0.00 N ATOM 153 CZ ARG A 10 0.310 26.541 -9.853 1.00 0.00 C ATOM 154 NH1 ARG A 10 -0.086 27.297 -10.888 1.00 0.00 N ATOM 155 NH2 ARG A 10 -0.142 25.284 -9.737 1.00 0.00 N ATOM 0 H ARG A 10 5.565 25.700 -9.951 1.00 0.00 H new ATOM 0 HA ARG A 10 4.575 27.630 -11.735 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.480 26.483 -9.705 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.328 27.651 -8.711 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.269 29.525 -9.982 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.450 28.374 -11.019 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.078 28.689 -8.000 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.912 29.108 -9.240 1.00 0.00 H new ATOM 0 HE ARG A 10 1.440 26.437 -8.160 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.257 28.253 -10.982 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.730 26.916 -11.581 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.158 24.705 -8.953 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.786 24.907 -10.433 1.00 0.00 H new ATOM 169 N ALA A 11 6.938 28.680 -9.675 1.00 0.00 N ATOM 170 CA ALA A 11 7.864 29.773 -9.452 1.00 0.00 C ATOM 171 C ALA A 11 8.825 29.841 -10.630 1.00 0.00 C ATOM 172 O ALA A 11 8.874 30.851 -11.330 1.00 0.00 O ATOM 173 CB ALA A 11 8.620 29.565 -8.140 1.00 0.00 C ATOM 0 H ALA A 11 7.131 27.844 -9.124 1.00 0.00 H new ATOM 0 HA ALA A 11 7.321 30.715 -9.375 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.312 30.392 -7.984 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.910 29.525 -7.314 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.177 28.629 -8.186 1.00 0.00 H new ATOM 179 N ASN A 12 9.593 28.758 -10.855 1.00 0.00 N ATOM 180 CA ASN A 12 10.543 28.707 -11.958 1.00 0.00 C ATOM 181 C ASN A 12 11.286 27.370 -11.990 1.00 0.00 C ATOM 182 O ASN A 12 11.819 26.926 -10.979 1.00 0.00 O ATOM 183 CB ASN A 12 11.554 29.860 -11.856 1.00 0.00 C ATOM 184 CG ASN A 12 11.859 30.263 -10.407 1.00 0.00 C ATOM 185 OD1 ASN A 12 11.783 31.439 -10.063 1.00 0.00 O ATOM 186 ND2 ASN A 12 12.203 29.293 -9.559 1.00 0.00 N ATOM 0 H ASN A 12 9.567 27.914 -10.283 1.00 0.00 H new ATOM 0 HA ASN A 12 9.976 28.809 -12.884 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.481 29.568 -12.349 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.166 30.725 -12.394 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.414 29.517 -8.586 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.255 28.327 -9.883 1.00 0.00 H new ATOM 193 N VAL A 13 11.325 26.757 -13.183 1.00 0.00 N ATOM 194 CA VAL A 13 12.052 25.512 -13.435 1.00 0.00 C ATOM 195 C VAL A 13 11.671 24.421 -12.419 1.00 0.00 C ATOM 196 O VAL A 13 10.693 23.708 -12.634 1.00 0.00 O ATOM 197 CB VAL A 13 13.567 25.795 -13.443 1.00 0.00 C ATOM 198 CG1 VAL A 13 14.336 24.528 -13.842 1.00 0.00 C ATOM 199 CG2 VAL A 13 13.878 26.905 -14.453 1.00 0.00 C ATOM 0 H VAL A 13 10.845 27.120 -14.007 1.00 0.00 H new ATOM 0 HA VAL A 13 11.769 25.127 -14.415 1.00 0.00 H new ATOM 0 HB VAL A 13 13.872 26.106 -12.444 1.00 0.00 H new ATOM 0 HG11 VAL A 13 15.406 24.737 -13.845 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.124 23.733 -13.127 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.025 24.212 -14.838 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.950 27.103 -14.457 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.564 26.590 -15.448 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.342 27.812 -14.173 1.00 0.00 H new ATOM 209 N SER A 14 12.445 24.279 -11.329 1.00 0.00 N ATOM 210 CA SER A 14 12.204 23.243 -10.334 1.00 0.00 C ATOM 211 C SER A 14 12.663 23.715 -8.951 1.00 0.00 C ATOM 212 O SER A 14 13.124 24.846 -8.792 1.00 0.00 O ATOM 213 CB SER A 14 12.955 21.970 -10.748 1.00 0.00 C ATOM 214 OG SER A 14 12.468 21.508 -11.992 1.00 0.00 O ATOM 0 H SER A 14 13.245 24.877 -11.122 1.00 0.00 H new ATOM 0 HA SER A 14 11.136 23.030 -10.278 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.023 22.174 -10.819 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.828 21.199 -9.988 1.00 0.00 H new ATOM 0 HG SER A 14 12.952 20.696 -12.252 1.00 0.00 H new ATOM 220 N THR A 15 12.524 22.829 -7.953 1.00 0.00 N ATOM 221 CA THR A 15 12.886 23.121 -6.571 1.00 0.00 C ATOM 222 C THR A 15 14.325 23.631 -6.478 1.00 0.00 C ATOM 223 O THR A 15 14.620 24.480 -5.647 1.00 0.00 O ATOM 224 CB THR A 15 12.712 21.846 -5.734 1.00 0.00 C ATOM 225 OG1 THR A 15 11.466 21.253 -6.034 1.00 0.00 O ATOM 226 CG2 THR A 15 12.767 22.184 -4.243 1.00 0.00 C ATOM 0 H THR A 15 12.155 21.888 -8.090 1.00 0.00 H new ATOM 0 HA THR A 15 12.234 23.906 -6.187 1.00 0.00 H new ATOM 0 HB THR A 15 13.518 21.152 -5.972 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.355 20.438 -5.501 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.643 21.272 -3.658 1.00 0.00 H new ATOM 0 HG22 THR A 15 13.730 22.637 -4.008 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.968 22.884 -3.999 1.00 0.00 H new ATOM 234 N THR A 16 15.214 23.106 -7.326 1.00 0.00 N ATOM 235 CA THR A 16 16.617 23.496 -7.328 1.00 0.00 C ATOM 236 C THR A 16 16.748 25.020 -7.404 1.00 0.00 C ATOM 237 O THR A 16 17.514 25.617 -6.648 1.00 0.00 O ATOM 238 CB THR A 16 17.317 22.833 -8.522 1.00 0.00 C ATOM 239 OG1 THR A 16 16.537 23.004 -9.688 1.00 0.00 O ATOM 240 CG2 THR A 16 17.495 21.337 -8.249 1.00 0.00 C ATOM 0 H THR A 16 14.978 22.402 -8.025 1.00 0.00 H new ATOM 0 HA THR A 16 17.089 23.165 -6.403 1.00 0.00 H new ATOM 0 HB THR A 16 18.293 23.297 -8.666 1.00 0.00 H new ATOM 0 HG1 THR A 16 16.988 22.581 -10.448 1.00 0.00 H new ATOM 0 HG21 THR A 16 17.992 20.869 -9.098 1.00 0.00 H new ATOM 0 HG22 THR A 16 18.101 21.200 -7.353 1.00 0.00 H new ATOM 0 HG23 THR A 16 16.519 20.876 -8.101 1.00 0.00 H new ATOM 248 N THR A 17 15.999 25.645 -8.316 1.00 0.00 N ATOM 249 CA THR A 17 16.048 27.086 -8.505 1.00 0.00 C ATOM 250 C THR A 17 15.520 27.803 -7.262 1.00 0.00 C ATOM 251 O THR A 17 16.155 28.729 -6.765 1.00 0.00 O ATOM 252 CB THR A 17 15.224 27.451 -9.742 1.00 0.00 C ATOM 253 OG1 THR A 17 15.638 26.644 -10.826 1.00 0.00 O ATOM 254 CG2 THR A 17 15.438 28.924 -10.097 1.00 0.00 C ATOM 0 H THR A 17 15.348 25.165 -8.937 1.00 0.00 H new ATOM 0 HA THR A 17 17.079 27.405 -8.656 1.00 0.00 H new ATOM 0 HB THR A 17 14.167 27.284 -9.534 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.662 27.183 -11.644 1.00 0.00 H new ATOM 0 HG21 THR A 17 14.848 29.175 -10.978 1.00 0.00 H new ATOM 0 HG22 THR A 17 15.125 29.549 -9.261 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.494 29.098 -10.305 1.00 0.00 H new ATOM 262 N VAL A 18 14.356 27.372 -6.761 1.00 0.00 N ATOM 263 CA VAL A 18 13.744 27.983 -5.586 1.00 0.00 C ATOM 264 C VAL A 18 14.679 27.860 -4.376 1.00 0.00 C ATOM 265 O VAL A 18 14.731 28.760 -3.537 1.00 0.00 O ATOM 266 CB VAL A 18 12.388 27.314 -5.310 1.00 0.00 C ATOM 267 CG1 VAL A 18 11.765 27.900 -4.038 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.445 27.559 -6.493 1.00 0.00 C ATOM 0 H VAL A 18 13.821 26.599 -7.157 1.00 0.00 H new ATOM 0 HA VAL A 18 13.577 29.044 -5.771 1.00 0.00 H new ATOM 0 HB VAL A 18 12.541 26.243 -5.177 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.804 27.421 -3.849 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.430 27.724 -3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.617 28.972 -4.166 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.484 27.084 -6.296 1.00 0.00 H new ATOM 0 HG22 VAL A 18 11.300 28.631 -6.627 1.00 0.00 H new ATOM 0 HG23 VAL A 18 11.880 27.136 -7.399 1.00 0.00 H new ATOM 278 N SER A 19 15.417 26.748 -4.286 1.00 0.00 N ATOM 279 CA SER A 19 16.332 26.517 -3.180 1.00 0.00 C ATOM 280 C SER A 19 17.380 27.627 -3.129 1.00 0.00 C ATOM 281 O SER A 19 17.669 28.150 -2.058 1.00 0.00 O ATOM 282 CB SER A 19 17.007 25.152 -3.340 1.00 0.00 C ATOM 283 OG SER A 19 17.600 24.771 -2.118 1.00 0.00 O ATOM 0 H SER A 19 15.393 25.995 -4.973 1.00 0.00 H new ATOM 0 HA SER A 19 15.772 26.524 -2.245 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.274 24.406 -3.648 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.763 25.199 -4.124 1.00 0.00 H new ATOM 0 HG SER A 19 18.030 23.897 -2.222 1.00 0.00 H new ATOM 289 N HIS A 20 17.944 27.983 -4.290 1.00 0.00 N ATOM 290 CA HIS A 20 18.970 29.014 -4.362 1.00 0.00 C ATOM 291 C HIS A 20 18.447 30.333 -3.810 1.00 0.00 C ATOM 292 O HIS A 20 19.177 31.041 -3.123 1.00 0.00 O ATOM 293 CB HIS A 20 19.417 29.206 -5.806 1.00 0.00 C ATOM 294 CG HIS A 20 20.271 28.080 -6.303 1.00 0.00 C ATOM 295 ND1 HIS A 20 21.504 27.759 -5.747 1.00 0.00 N ATOM 296 CD2 HIS A 20 20.097 27.187 -7.312 1.00 0.00 C ATOM 297 CE1 HIS A 20 21.982 26.712 -6.444 1.00 0.00 C ATOM 298 NE2 HIS A 20 21.169 26.313 -7.423 1.00 0.00 N ATOM 0 H HIS A 20 17.702 27.568 -5.190 1.00 0.00 H new ATOM 0 HA HIS A 20 19.820 28.694 -3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 20 18.538 29.299 -6.444 1.00 0.00 H new ATOM 0 HB3 HIS A 20 19.972 30.141 -5.889 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.227 27.161 -7.952 1.00 0.00 H new ATOM 0 HE1 HIS A 20 22.930 26.241 -6.232 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.302 25.552 -8.089 1.00 0.00 H new ATOM 306 N VAL A 21 17.190 30.666 -4.115 1.00 0.00 N ATOM 307 CA VAL A 21 16.590 31.912 -3.646 1.00 0.00 C ATOM 308 C VAL A 21 16.669 31.989 -2.121 1.00 0.00 C ATOM 309 O VAL A 21 17.158 32.977 -1.574 1.00 0.00 O ATOM 310 CB VAL A 21 15.130 32.008 -4.116 1.00 0.00 C ATOM 311 CG1 VAL A 21 14.536 33.346 -3.661 1.00 0.00 C ATOM 312 CG2 VAL A 21 15.069 31.922 -5.643 1.00 0.00 C ATOM 0 H VAL A 21 16.571 30.089 -4.684 1.00 0.00 H new ATOM 0 HA VAL A 21 17.143 32.752 -4.066 1.00 0.00 H new ATOM 0 HB VAL A 21 14.560 31.185 -3.685 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.500 33.416 -3.993 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.573 33.410 -2.573 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.112 34.165 -4.092 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.032 31.991 -5.970 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.641 32.742 -6.077 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.491 30.972 -5.971 1.00 0.00 H new ATOM 322 N ILE A 22 16.187 30.946 -1.437 1.00 0.00 N ATOM 323 CA ILE A 22 16.193 30.904 0.020 1.00 0.00 C ATOM 324 C ILE A 22 17.637 30.854 0.530 1.00 0.00 C ATOM 325 O ILE A 22 17.981 31.533 1.494 1.00 0.00 O ATOM 326 CB ILE A 22 15.398 29.676 0.499 1.00 0.00 C ATOM 327 CG1 ILE A 22 13.953 29.745 -0.039 1.00 0.00 C ATOM 328 CG2 ILE A 22 15.373 29.649 2.033 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.225 28.425 0.230 1.00 0.00 C ATOM 0 H ILE A 22 15.787 30.117 -1.877 1.00 0.00 H new ATOM 0 HA ILE A 22 15.720 31.802 0.418 1.00 0.00 H new ATOM 0 HB ILE A 22 15.877 28.771 0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.419 30.567 0.437 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.965 29.950 -1.109 1.00 0.00 H new ATOM 0 HG21 ILE A 22 14.810 28.780 2.372 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.393 29.592 2.413 1.00 0.00 H new ATOM 0 HG23 ILE A 22 14.898 30.557 2.405 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.207 28.486 -0.154 1.00 0.00 H new ATOM 0 HD12 ILE A 22 13.752 27.611 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.197 28.237 1.303 1.00 0.00 H new ATOM 341 N ASN A 23 18.472 30.044 -0.126 1.00 0.00 N ATOM 342 CA ASN A 23 19.873 29.880 0.244 1.00 0.00 C ATOM 343 C ASN A 23 20.649 31.187 0.017 1.00 0.00 C ATOM 344 O ASN A 23 21.711 31.384 0.601 1.00 0.00 O ATOM 345 CB ASN A 23 20.458 28.738 -0.602 1.00 0.00 C ATOM 346 CG ASN A 23 21.771 28.210 -0.034 1.00 0.00 C ATOM 347 OD1 ASN A 23 22.272 28.699 0.972 1.00 0.00 O ATOM 348 ND2 ASN A 23 22.329 27.193 -0.693 1.00 0.00 N ATOM 0 H ASN A 23 18.191 29.484 -0.930 1.00 0.00 H new ATOM 0 HA ASN A 23 19.957 29.635 1.303 1.00 0.00 H new ATOM 0 HB2 ASN A 23 19.736 27.924 -0.658 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.621 29.090 -1.621 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.207 26.792 -0.363 1.00 0.00 H new ATOM 0 HD22 ASN A 23 21.878 26.816 -1.527 1.00 0.00 H new ATOM 355 N LYS A 24 20.112 32.073 -0.837 1.00 0.00 N ATOM 356 CA LYS A 24 20.741 33.350 -1.155 1.00 0.00 C ATOM 357 C LYS A 24 22.053 33.105 -1.908 1.00 0.00 C ATOM 358 O LYS A 24 23.097 33.641 -1.542 1.00 0.00 O ATOM 359 CB LYS A 24 20.964 34.159 0.135 1.00 0.00 C ATOM 360 CG LYS A 24 21.102 35.647 -0.203 1.00 0.00 C ATOM 361 CD LYS A 24 21.391 36.437 1.074 1.00 0.00 C ATOM 362 CE LYS A 24 21.535 37.924 0.738 1.00 0.00 C ATOM 363 NZ LYS A 24 21.827 38.715 1.947 1.00 0.00 N ATOM 0 H LYS A 24 19.229 31.917 -1.323 1.00 0.00 H new ATOM 0 HA LYS A 24 20.088 33.934 -1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.129 34.008 0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.861 33.808 0.645 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.907 35.794 -0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.186 36.011 -0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.584 36.293 1.793 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.304 36.070 1.542 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.334 38.060 0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.617 38.286 0.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.920 39.719 1.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.052 38.602 2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 22.716 38.383 2.373 1.00 0.00 H new ATOM 377 N THR A 25 21.984 32.288 -2.969 1.00 0.00 N ATOM 378 CA THR A 25 23.147 31.965 -3.789 1.00 0.00 C ATOM 379 C THR A 25 23.152 32.856 -5.032 1.00 0.00 C ATOM 380 O THR A 25 23.832 33.880 -5.050 1.00 0.00 O ATOM 381 CB THR A 25 23.112 30.474 -4.164 1.00 0.00 C ATOM 382 OG1 THR A 25 21.782 30.027 -4.191 1.00 0.00 O ATOM 383 CG2 THR A 25 23.891 29.664 -3.125 1.00 0.00 C ATOM 0 H THR A 25 21.122 31.838 -3.277 1.00 0.00 H new ATOM 0 HA THR A 25 24.066 32.151 -3.233 1.00 0.00 H new ATOM 0 HB THR A 25 23.564 30.342 -5.147 1.00 0.00 H new ATOM 0 HG1 THR A 25 21.760 29.082 -4.449 1.00 0.00 H new ATOM 0 HG21 THR A 25 23.865 28.608 -3.393 1.00 0.00 H new ATOM 0 HG22 THR A 25 24.926 30.006 -3.098 1.00 0.00 H new ATOM 0 HG23 THR A 25 23.438 29.801 -2.143 1.00 0.00 H new ATOM 391 N ARG A 26 22.394 32.470 -6.069 1.00 0.00 N ATOM 392 CA ARG A 26 22.324 33.250 -7.300 1.00 0.00 C ATOM 393 C ARG A 26 21.231 34.311 -7.169 1.00 0.00 C ATOM 394 O ARG A 26 20.282 34.135 -6.399 1.00 0.00 O ATOM 395 CB ARG A 26 22.070 32.321 -8.500 1.00 0.00 C ATOM 396 CG ARG A 26 20.606 31.862 -8.535 1.00 0.00 C ATOM 397 CD ARG A 26 20.399 30.885 -9.696 1.00 0.00 C ATOM 398 NE ARG A 26 21.037 29.588 -9.423 1.00 0.00 N ATOM 399 CZ ARG A 26 21.192 28.636 -10.363 1.00 0.00 C ATOM 400 NH1 ARG A 26 20.823 28.869 -11.631 1.00 0.00 N ATOM 401 NH2 ARG A 26 21.716 27.449 -10.033 1.00 0.00 N ATOM 0 H ARG A 26 21.825 31.624 -6.074 1.00 0.00 H new ATOM 0 HA ARG A 26 23.274 33.757 -7.471 1.00 0.00 H new ATOM 0 HB2 ARG A 26 22.315 32.841 -9.426 1.00 0.00 H new ATOM 0 HB3 ARG A 26 22.726 31.453 -8.439 1.00 0.00 H new ATOM 0 HG2 ARG A 26 20.343 31.383 -7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 26 19.948 32.723 -8.650 1.00 0.00 H new ATOM 0 HD2 ARG A 26 19.332 30.739 -9.866 1.00 0.00 H new ATOM 0 HD3 ARG A 26 20.812 31.311 -10.610 1.00 0.00 H new ATOM 0 HE ARG A 26 21.377 29.401 -8.480 1.00 0.00 H new ATOM 0 HH11 ARG A 26 20.422 29.771 -11.888 1.00 0.00 H new ATOM 0 HH12 ARG A 26 20.943 28.144 -12.338 1.00 0.00 H new ATOM 0 HH21 ARG A 26 21.998 27.266 -9.070 1.00 0.00 H new ATOM 0 HH22 ARG A 26 21.833 26.728 -10.745 1.00 0.00 H new ATOM 415 N PHE A 27 21.366 35.411 -7.920 1.00 0.00 N ATOM 416 CA PHE A 27 20.398 36.498 -7.884 1.00 0.00 C ATOM 417 C PHE A 27 19.864 36.764 -9.288 1.00 0.00 C ATOM 418 O PHE A 27 20.594 36.634 -10.268 1.00 0.00 O ATOM 419 CB PHE A 27 21.058 37.753 -7.311 1.00 0.00 C ATOM 420 CG PHE A 27 20.062 38.847 -6.984 1.00 0.00 C ATOM 421 CD1 PHE A 27 19.316 38.784 -5.792 1.00 0.00 C ATOM 422 CD2 PHE A 27 19.871 39.918 -7.877 1.00 0.00 C ATOM 423 CE1 PHE A 27 18.383 39.792 -5.495 1.00 0.00 C ATOM 424 CE2 PHE A 27 18.938 40.926 -7.575 1.00 0.00 C ATOM 425 CZ PHE A 27 18.194 40.861 -6.384 1.00 0.00 C ATOM 0 H PHE A 27 22.144 35.566 -8.562 1.00 0.00 H new ATOM 0 HA PHE A 27 19.561 36.219 -7.244 1.00 0.00 H new ATOM 0 HB2 PHE A 27 21.608 37.488 -6.408 1.00 0.00 H new ATOM 0 HB3 PHE A 27 21.786 38.134 -8.027 1.00 0.00 H new ATOM 0 HD1 PHE A 27 19.460 37.962 -5.107 1.00 0.00 H new ATOM 0 HD2 PHE A 27 20.440 39.966 -8.793 1.00 0.00 H new ATOM 0 HE1 PHE A 27 17.810 39.744 -4.581 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.793 41.750 -8.258 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.476 41.634 -6.153 1.00 0.00 H new ATOM 435 N VAL A 28 18.582 37.139 -9.367 1.00 0.00 N ATOM 436 CA VAL A 28 17.921 37.448 -10.629 1.00 0.00 C ATOM 437 C VAL A 28 17.121 38.732 -10.435 1.00 0.00 C ATOM 438 O VAL A 28 17.018 39.226 -9.312 1.00 0.00 O ATOM 439 CB VAL A 28 16.996 36.278 -11.040 1.00 0.00 C ATOM 440 CG1 VAL A 28 16.660 36.366 -12.535 1.00 0.00 C ATOM 441 CG2 VAL A 28 17.687 34.936 -10.768 1.00 0.00 C ATOM 0 H VAL A 28 17.977 37.235 -8.552 1.00 0.00 H new ATOM 0 HA VAL A 28 18.653 37.586 -11.425 1.00 0.00 H new ATOM 0 HB VAL A 28 16.080 36.346 -10.453 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.009 35.537 -12.811 1.00 0.00 H new ATOM 0 HG12 VAL A 28 16.153 37.309 -12.739 1.00 0.00 H new ATOM 0 HG13 VAL A 28 17.579 36.315 -13.118 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.026 34.120 -11.061 1.00 0.00 H new ATOM 0 HG22 VAL A 28 18.611 34.879 -11.344 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.916 34.853 -9.705 1.00 0.00 H new ATOM 451 N ALA A 29 16.554 39.270 -11.521 1.00 0.00 N ATOM 452 CA ALA A 29 15.751 40.481 -11.458 1.00 0.00 C ATOM 453 C ALA A 29 14.730 40.378 -10.322 1.00 0.00 C ATOM 454 O ALA A 29 14.269 39.282 -9.987 1.00 0.00 O ATOM 455 CB ALA A 29 15.044 40.686 -12.798 1.00 0.00 C ATOM 0 H ALA A 29 16.642 38.876 -12.458 1.00 0.00 H new ATOM 0 HA ALA A 29 16.396 41.337 -11.259 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.441 41.593 -12.756 1.00 0.00 H new ATOM 0 HB2 ALA A 29 15.786 40.781 -13.590 1.00 0.00 H new ATOM 0 HB3 ALA A 29 14.400 39.831 -13.004 1.00 0.00 H new ATOM 461 N GLU A 30 14.384 41.529 -9.734 1.00 0.00 N ATOM 462 CA GLU A 30 13.437 41.598 -8.627 1.00 0.00 C ATOM 463 C GLU A 30 12.146 40.853 -8.973 1.00 0.00 C ATOM 464 O GLU A 30 11.471 40.350 -8.081 1.00 0.00 O ATOM 465 CB GLU A 30 13.136 43.069 -8.308 1.00 0.00 C ATOM 466 CG GLU A 30 14.308 43.699 -7.536 1.00 0.00 C ATOM 467 CD GLU A 30 15.566 43.797 -8.397 1.00 0.00 C ATOM 468 OE1 GLU A 30 15.412 44.068 -9.610 1.00 0.00 O ATOM 469 OE2 GLU A 30 16.660 43.598 -7.826 1.00 0.00 O ATOM 0 H GLU A 30 14.755 42.436 -10.016 1.00 0.00 H new ATOM 0 HA GLU A 30 13.877 41.120 -7.751 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.962 43.620 -9.232 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.223 43.141 -7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.024 44.694 -7.192 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.521 43.104 -6.648 1.00 0.00 H new ATOM 476 N GLU A 31 11.805 40.785 -10.267 1.00 0.00 N ATOM 477 CA GLU A 31 10.607 40.098 -10.717 1.00 0.00 C ATOM 478 C GLU A 31 10.621 38.635 -10.255 1.00 0.00 C ATOM 479 O GLU A 31 9.627 38.148 -9.722 1.00 0.00 O ATOM 480 CB GLU A 31 10.527 40.186 -12.246 1.00 0.00 C ATOM 481 CG GLU A 31 9.189 39.622 -12.732 1.00 0.00 C ATOM 482 CD GLU A 31 9.047 39.798 -14.239 1.00 0.00 C ATOM 483 OE1 GLU A 31 8.678 40.919 -14.647 1.00 0.00 O ATOM 484 OE2 GLU A 31 9.310 38.805 -14.954 1.00 0.00 O ATOM 0 H GLU A 31 12.353 41.204 -11.019 1.00 0.00 H new ATOM 0 HA GLU A 31 9.728 40.574 -10.283 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.632 41.223 -12.565 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.350 39.630 -12.694 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.120 38.565 -12.476 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.369 40.128 -12.223 1.00 0.00 H new ATOM 491 N THR A 32 11.749 37.934 -10.463 1.00 0.00 N ATOM 492 CA THR A 32 11.861 36.534 -10.089 1.00 0.00 C ATOM 493 C THR A 32 11.761 36.384 -8.573 1.00 0.00 C ATOM 494 O THR A 32 10.993 35.565 -8.080 1.00 0.00 O ATOM 495 CB THR A 32 13.198 35.988 -10.598 1.00 0.00 C ATOM 496 OG1 THR A 32 13.385 36.379 -11.942 1.00 0.00 O ATOM 497 CG2 THR A 32 13.204 34.460 -10.506 1.00 0.00 C ATOM 0 H THR A 32 12.590 38.324 -10.889 1.00 0.00 H new ATOM 0 HA THR A 32 11.046 35.967 -10.539 1.00 0.00 H new ATOM 0 HB THR A 32 14.006 36.388 -9.985 1.00 0.00 H new ATOM 0 HG1 THR A 32 13.780 35.638 -12.446 1.00 0.00 H new ATOM 0 HG21 THR A 32 14.158 34.077 -10.870 1.00 0.00 H new ATOM 0 HG22 THR A 32 13.063 34.157 -9.468 1.00 0.00 H new ATOM 0 HG23 THR A 32 12.395 34.056 -11.115 1.00 0.00 H new ATOM 505 N ARG A 33 12.544 37.181 -7.836 1.00 0.00 N ATOM 506 CA ARG A 33 12.551 37.131 -6.382 1.00 0.00 C ATOM 507 C ARG A 33 11.134 37.346 -5.850 1.00 0.00 C ATOM 508 O ARG A 33 10.649 36.565 -5.031 1.00 0.00 O ATOM 509 CB ARG A 33 13.506 38.208 -5.839 1.00 0.00 C ATOM 510 CG ARG A 33 14.957 37.883 -6.227 1.00 0.00 C ATOM 511 CD ARG A 33 15.527 36.824 -5.273 1.00 0.00 C ATOM 512 NE ARG A 33 16.678 36.126 -5.865 1.00 0.00 N ATOM 513 CZ ARG A 33 16.552 35.137 -6.772 1.00 0.00 C ATOM 514 NH1 ARG A 33 15.369 34.906 -7.360 1.00 0.00 N ATOM 515 NH2 ARG A 33 17.610 34.378 -7.089 1.00 0.00 N ATOM 0 H ARG A 33 13.183 37.870 -8.233 1.00 0.00 H new ATOM 0 HA ARG A 33 12.898 36.153 -6.048 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.227 39.184 -6.236 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.418 38.268 -4.754 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.995 37.519 -7.254 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.565 38.787 -6.186 1.00 0.00 H new ATOM 0 HD2 ARG A 33 15.829 37.299 -4.340 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.750 36.101 -5.025 1.00 0.00 H new ATOM 0 HE ARG A 33 17.616 36.403 -5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.560 35.480 -7.121 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.278 34.157 -8.046 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.512 34.548 -6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.514 33.630 -7.776 1.00 0.00 H new ATOM 529 N ASN A 34 10.473 38.407 -6.321 1.00 0.00 N ATOM 530 CA ASN A 34 9.124 38.738 -5.898 1.00 0.00 C ATOM 531 C ASN A 34 8.170 37.583 -6.208 1.00 0.00 C ATOM 532 O ASN A 34 7.402 37.177 -5.347 1.00 0.00 O ATOM 533 CB ASN A 34 8.671 40.012 -6.614 1.00 0.00 C ATOM 534 CG ASN A 34 7.233 40.360 -6.245 1.00 0.00 C ATOM 535 OD1 ASN A 34 6.315 40.125 -7.026 1.00 0.00 O ATOM 536 ND2 ASN A 34 7.038 40.918 -5.051 1.00 0.00 N ATOM 0 H ASN A 34 10.864 39.055 -7.005 1.00 0.00 H new ATOM 0 HA ASN A 34 9.114 38.906 -4.821 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.330 40.838 -6.347 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.752 39.876 -7.693 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.095 41.168 -4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.831 41.095 -4.435 1.00 0.00 H new ATOM 543 N ALA A 35 8.224 37.061 -7.440 1.00 0.00 N ATOM 544 CA ALA A 35 7.349 35.973 -7.860 1.00 0.00 C ATOM 545 C ALA A 35 7.523 34.756 -6.947 1.00 0.00 C ATOM 546 O ALA A 35 6.537 34.151 -6.531 1.00 0.00 O ATOM 547 CB ALA A 35 7.665 35.605 -9.311 1.00 0.00 C ATOM 0 H ALA A 35 8.870 37.380 -8.162 1.00 0.00 H new ATOM 0 HA ALA A 35 6.311 36.299 -7.788 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.013 34.792 -9.630 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.502 36.473 -9.950 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.705 35.288 -9.388 1.00 0.00 H new ATOM 553 N VAL A 36 8.774 34.396 -6.644 1.00 0.00 N ATOM 554 CA VAL A 36 9.068 33.242 -5.802 1.00 0.00 C ATOM 555 C VAL A 36 8.442 33.424 -4.416 1.00 0.00 C ATOM 556 O VAL A 36 7.656 32.584 -3.976 1.00 0.00 O ATOM 557 CB VAL A 36 10.593 33.064 -5.701 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.930 32.021 -4.630 1.00 0.00 C ATOM 559 CG2 VAL A 36 11.147 32.593 -7.051 1.00 0.00 C ATOM 0 H VAL A 36 9.601 34.893 -6.974 1.00 0.00 H new ATOM 0 HA VAL A 36 8.638 32.344 -6.246 1.00 0.00 H new ATOM 0 HB VAL A 36 11.042 34.020 -5.430 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.012 31.902 -4.566 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.543 32.351 -3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.475 31.067 -4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.227 32.468 -6.977 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.689 31.641 -7.320 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.919 33.335 -7.817 1.00 0.00 H new ATOM 569 N TRP A 37 8.795 34.516 -3.725 1.00 0.00 N ATOM 570 CA TRP A 37 8.289 34.776 -2.383 1.00 0.00 C ATOM 571 C TRP A 37 6.764 34.896 -2.393 1.00 0.00 C ATOM 572 O TRP A 37 6.100 34.397 -1.483 1.00 0.00 O ATOM 573 CB TRP A 37 8.938 36.047 -1.833 1.00 0.00 C ATOM 574 CG TRP A 37 10.406 35.919 -1.557 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.372 36.707 -2.064 1.00 0.00 C ATOM 576 CD2 TRP A 37 11.107 34.951 -0.712 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.613 36.319 -1.621 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.511 35.229 -0.773 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.707 33.863 0.104 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.456 34.475 -0.073 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.661 33.101 0.812 1.00 0.00 C ATOM 582 CH2 TRP A 37 13.030 33.407 0.724 1.00 0.00 C ATOM 0 H TRP A 37 9.430 35.231 -4.079 1.00 0.00 H new ATOM 0 HA TRP A 37 8.547 33.939 -1.734 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.783 36.858 -2.545 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.430 36.331 -0.911 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.195 37.537 -2.732 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.489 36.772 -1.881 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.659 33.614 0.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.507 34.715 -0.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.336 32.275 1.427 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.752 32.819 1.271 1.00 0.00 H new ATOM 593 N ALA A 38 6.210 35.553 -3.415 1.00 0.00 N ATOM 594 CA ALA A 38 4.771 35.722 -3.530 1.00 0.00 C ATOM 595 C ALA A 38 4.097 34.356 -3.609 1.00 0.00 C ATOM 596 O ALA A 38 3.188 34.070 -2.839 1.00 0.00 O ATOM 597 CB ALA A 38 4.449 36.559 -4.768 1.00 0.00 C ATOM 0 H ALA A 38 6.744 35.976 -4.174 1.00 0.00 H new ATOM 0 HA ALA A 38 4.392 36.243 -2.651 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.369 36.684 -4.852 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.922 37.537 -4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.826 36.053 -5.657 1.00 0.00 H new ATOM 603 N ALA A 39 4.548 33.512 -4.546 1.00 0.00 N ATOM 604 CA ALA A 39 3.986 32.183 -4.731 1.00 0.00 C ATOM 605 C ALA A 39 4.059 31.385 -3.429 1.00 0.00 C ATOM 606 O ALA A 39 3.088 30.741 -3.044 1.00 0.00 O ATOM 607 CB ALA A 39 4.754 31.463 -5.843 1.00 0.00 C ATOM 0 H ALA A 39 5.307 33.736 -5.189 1.00 0.00 H new ATOM 0 HA ALA A 39 2.937 32.271 -5.014 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.337 30.466 -5.986 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.668 32.029 -6.770 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.805 31.380 -5.565 1.00 0.00 H new ATOM 613 N ILE A 40 5.211 31.431 -2.751 1.00 0.00 N ATOM 614 CA ILE A 40 5.410 30.701 -1.503 1.00 0.00 C ATOM 615 C ILE A 40 4.338 31.087 -0.471 1.00 0.00 C ATOM 616 O ILE A 40 3.883 30.230 0.289 1.00 0.00 O ATOM 617 CB ILE A 40 6.830 30.987 -0.976 1.00 0.00 C ATOM 618 CG1 ILE A 40 7.841 30.145 -1.772 1.00 0.00 C ATOM 619 CG2 ILE A 40 6.921 30.626 0.513 1.00 0.00 C ATOM 620 CD1 ILE A 40 9.259 30.692 -1.581 1.00 0.00 C ATOM 0 H ILE A 40 6.022 31.971 -3.052 1.00 0.00 H new ATOM 0 HA ILE A 40 5.310 29.631 -1.684 1.00 0.00 H new ATOM 0 HB ILE A 40 7.054 32.047 -1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.798 29.107 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.580 30.156 -2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.928 30.831 0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.203 31.222 1.076 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.697 29.568 0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.963 30.085 -2.151 1.00 0.00 H new ATOM 0 HD12 ILE A 40 9.302 31.723 -1.932 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.523 30.658 -0.524 1.00 0.00 H new ATOM 632 N LYS A 41 3.934 32.364 -0.439 1.00 0.00 N ATOM 633 CA LYS A 41 2.948 32.833 0.520 1.00 0.00 C ATOM 634 C LYS A 41 1.549 32.471 0.039 1.00 0.00 C ATOM 635 O LYS A 41 0.733 31.987 0.818 1.00 0.00 O ATOM 636 CB LYS A 41 3.080 34.358 0.688 1.00 0.00 C ATOM 637 CG LYS A 41 3.801 34.686 2.002 1.00 0.00 C ATOM 638 CD LYS A 41 5.244 34.168 1.955 1.00 0.00 C ATOM 639 CE LYS A 41 6.001 34.608 3.212 1.00 0.00 C ATOM 640 NZ LYS A 41 5.441 33.982 4.422 1.00 0.00 N ATOM 0 H LYS A 41 4.281 33.085 -1.071 1.00 0.00 H new ATOM 0 HA LYS A 41 3.120 32.355 1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.632 34.777 -0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.092 34.819 0.682 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.798 35.763 2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.271 34.233 2.840 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.246 33.080 1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.747 34.549 1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.054 34.342 3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.954 35.693 3.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.063 34.176 5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.496 34.373 4.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.368 32.954 4.279 1.00 0.00 H new ATOM 654 N GLU A 42 1.276 32.714 -1.243 1.00 0.00 N ATOM 655 CA GLU A 42 -0.028 32.457 -1.824 1.00 0.00 C ATOM 656 C GLU A 42 -0.417 30.985 -1.667 1.00 0.00 C ATOM 657 O GLU A 42 -1.535 30.678 -1.262 1.00 0.00 O ATOM 658 CB GLU A 42 -0.016 32.858 -3.302 1.00 0.00 C ATOM 659 CG GLU A 42 0.005 34.387 -3.434 1.00 0.00 C ATOM 660 CD GLU A 42 -1.360 34.983 -3.113 1.00 0.00 C ATOM 661 OE1 GLU A 42 -2.242 34.883 -3.993 1.00 0.00 O ATOM 662 OE2 GLU A 42 -1.497 35.527 -1.996 1.00 0.00 O ATOM 0 H GLU A 42 1.956 33.094 -1.901 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.773 33.053 -1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.857 32.431 -3.796 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.895 32.454 -3.804 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.755 34.803 -2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.297 34.664 -4.447 1.00 0.00 H new ATOM 669 N LEU A 43 0.506 30.074 -1.997 1.00 0.00 N ATOM 670 CA LEU A 43 0.241 28.644 -1.916 1.00 0.00 C ATOM 671 C LEU A 43 0.394 28.142 -0.471 1.00 0.00 C ATOM 672 O LEU A 43 0.161 26.961 -0.209 1.00 0.00 O ATOM 673 CB LEU A 43 1.188 27.890 -2.865 1.00 0.00 C ATOM 674 CG LEU A 43 0.639 27.929 -4.306 1.00 0.00 C ATOM 675 CD1 LEU A 43 1.036 29.239 -4.995 1.00 0.00 C ATOM 676 CD2 LEU A 43 1.208 26.755 -5.103 1.00 0.00 C ATOM 0 H LEU A 43 1.444 30.309 -2.323 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.788 28.455 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.180 28.340 -2.834 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.296 26.856 -2.537 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.448 27.861 -4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.641 29.250 -6.011 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.627 30.082 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.123 29.318 -5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.819 26.784 -6.121 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.295 26.825 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.916 25.818 -4.629 1.00 0.00 H new ATOM 688 N HIS A 44 0.769 29.035 0.462 1.00 0.00 N ATOM 689 CA HIS A 44 0.918 28.690 1.880 1.00 0.00 C ATOM 690 C HIS A 44 1.971 27.595 2.068 1.00 0.00 C ATOM 691 O HIS A 44 1.862 26.779 2.983 1.00 0.00 O ATOM 692 CB HIS A 44 -0.427 28.224 2.449 1.00 0.00 C ATOM 693 CG HIS A 44 -1.576 29.153 2.138 1.00 0.00 C ATOM 694 ND1 HIS A 44 -1.407 30.498 1.830 1.00 0.00 N ATOM 695 CD2 HIS A 44 -2.932 28.950 2.088 1.00 0.00 C ATOM 696 CE1 HIS A 44 -2.636 31.006 1.616 1.00 0.00 C ATOM 697 NE2 HIS A 44 -3.614 30.111 1.758 1.00 0.00 N ATOM 0 H HIS A 44 0.976 30.011 0.252 1.00 0.00 H new ATOM 0 HA HIS A 44 1.248 29.580 2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.655 27.234 2.053 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.337 28.122 3.530 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -0.522 31.003 1.776 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.410 28.001 2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.812 32.039 1.355 1.00 0.00 H new ATOM 705 N TYR A 45 2.986 27.582 1.208 1.00 0.00 N ATOM 706 CA TYR A 45 4.058 26.600 1.294 1.00 0.00 C ATOM 707 C TYR A 45 4.787 26.758 2.629 1.00 0.00 C ATOM 708 O TYR A 45 5.095 27.876 3.045 1.00 0.00 O ATOM 709 CB TYR A 45 5.017 26.791 0.114 1.00 0.00 C ATOM 710 CG TYR A 45 6.360 26.108 0.295 1.00 0.00 C ATOM 711 CD1 TYR A 45 7.395 26.758 0.997 1.00 0.00 C ATOM 712 CD2 TYR A 45 6.579 24.823 -0.235 1.00 0.00 C ATOM 713 CE1 TYR A 45 8.637 26.126 1.170 1.00 0.00 C ATOM 714 CE2 TYR A 45 7.823 24.194 -0.055 1.00 0.00 C ATOM 715 CZ TYR A 45 8.849 24.843 0.646 1.00 0.00 C ATOM 716 OH TYR A 45 10.053 24.226 0.819 1.00 0.00 O ATOM 0 H TYR A 45 3.087 28.246 0.440 1.00 0.00 H new ATOM 0 HA TYR A 45 3.648 25.591 1.245 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.545 26.408 -0.791 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.181 27.858 -0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 45 7.232 27.745 1.403 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.793 24.321 -0.779 1.00 0.00 H new ATOM 0 HE1 TYR A 45 9.429 26.628 1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.989 23.206 -0.459 1.00 0.00 H new ATOM 0 HH TYR A 45 10.032 23.343 0.395 1.00 0.00 H new