USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 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 23 ASN : amide:sc= -0.267 X(o=-0.44,f=-0.7) USER MOD Set 1.2: A 25 THR OG1 : rot 173:sc= -0.176 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.475 F(o=-1,f=-0.47) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0255 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00778 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.38 K(o=-0.38,f=-1) USER MOD Single : A 24 LYS NZ :NH3+ 144:sc= 0.519 (180deg=-0.385!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.358 X(o=0.36,f=-0.086) USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.167) USER MOD Single : A 44 HIS : no HD1:sc= -1.4 X(o=-1.4,f=-1.6) USER MOD Single : A 45 TYR OH : rot 5:sc= 1.63 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 7.688 23.174 -0.883 1.00 0.00 N ATOM 45 CA ILE A 4 8.392 23.701 -2.050 1.00 0.00 C ATOM 46 C ILE A 4 7.944 23.003 -3.356 1.00 0.00 C ATOM 47 O ILE A 4 8.133 23.545 -4.443 1.00 0.00 O ATOM 48 CB ILE A 4 9.894 23.509 -1.805 1.00 0.00 C ATOM 49 CG1 ILE A 4 10.689 24.487 -2.677 1.00 0.00 C ATOM 50 CG2 ILE A 4 10.299 22.061 -2.123 1.00 0.00 C ATOM 51 CD1 ILE A 4 12.184 24.270 -2.467 1.00 0.00 C ATOM 0 HA ILE A 4 8.158 24.758 -2.179 1.00 0.00 H new ATOM 0 HB ILE A 4 10.115 23.709 -0.757 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.435 24.341 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.422 25.513 -2.424 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.367 21.935 -1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.742 21.378 -1.482 1.00 0.00 H new ATOM 0 HG23 ILE A 4 10.076 21.842 -3.167 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.744 24.968 -3.089 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.432 24.438 -1.419 1.00 0.00 H new ATOM 0 HD13 ILE A 4 12.446 23.248 -2.742 1.00 0.00 H new ATOM 63 N LYS A 5 7.357 21.801 -3.232 1.00 0.00 N ATOM 64 CA LYS A 5 6.915 20.998 -4.368 1.00 0.00 C ATOM 65 C LYS A 5 6.099 21.818 -5.379 1.00 0.00 C ATOM 66 O LYS A 5 6.564 22.062 -6.493 1.00 0.00 O ATOM 67 CB LYS A 5 6.090 19.821 -3.814 1.00 0.00 C ATOM 68 CG LYS A 5 5.343 19.077 -4.933 1.00 0.00 C ATOM 69 CD LYS A 5 6.326 18.496 -5.963 1.00 0.00 C ATOM 70 CE LYS A 5 7.285 17.508 -5.282 1.00 0.00 C ATOM 71 NZ LYS A 5 7.989 16.682 -6.277 1.00 0.00 N ATOM 0 H LYS A 5 7.178 21.362 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 5 7.785 20.634 -4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.749 19.127 -3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.373 20.191 -3.081 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.745 18.274 -4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.652 19.759 -5.429 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.776 17.991 -6.757 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.893 19.301 -6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.010 18.056 -4.681 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.727 16.866 -4.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.630 16.023 -5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.296 16.142 -6.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.539 17.296 -6.911 1.00 0.00 H new ATOM 85 N ASP A 6 4.876 22.213 -5.003 1.00 0.00 N ATOM 86 CA ASP A 6 3.979 22.914 -5.917 1.00 0.00 C ATOM 87 C ASP A 6 4.574 24.255 -6.334 1.00 0.00 C ATOM 88 O ASP A 6 4.465 24.634 -7.490 1.00 0.00 O ATOM 89 CB ASP A 6 2.599 23.115 -5.267 1.00 0.00 C ATOM 90 CG ASP A 6 1.946 21.781 -4.904 1.00 0.00 C ATOM 91 OD1 ASP A 6 2.049 20.851 -5.730 1.00 0.00 O ATOM 92 OD2 ASP A 6 1.351 21.717 -3.797 1.00 0.00 O ATOM 0 H ASP A 6 4.490 22.057 -4.072 1.00 0.00 H new ATOM 0 HA ASP A 6 3.855 22.303 -6.811 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.705 23.725 -4.370 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.951 23.663 -5.951 1.00 0.00 H new ATOM 97 N VAL A 7 5.201 24.970 -5.391 1.00 0.00 N ATOM 98 CA VAL A 7 5.792 26.276 -5.670 1.00 0.00 C ATOM 99 C VAL A 7 6.726 26.202 -6.879 1.00 0.00 C ATOM 100 O VAL A 7 6.667 27.063 -7.757 1.00 0.00 O ATOM 101 CB VAL A 7 6.539 26.767 -4.421 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.689 27.709 -4.812 1.00 0.00 C ATOM 103 CG2 VAL A 7 5.559 27.513 -3.518 1.00 0.00 C ATOM 0 H VAL A 7 5.310 24.660 -4.425 1.00 0.00 H new ATOM 0 HA VAL A 7 5.002 26.987 -5.914 1.00 0.00 H new ATOM 0 HB VAL A 7 6.957 25.907 -3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.205 28.046 -3.913 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.390 27.179 -5.456 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.288 28.571 -5.344 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.080 27.866 -2.628 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.144 28.365 -4.057 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.752 26.842 -3.224 1.00 0.00 H new ATOM 113 N ALA A 8 7.595 25.183 -6.920 1.00 0.00 N ATOM 114 CA ALA A 8 8.550 25.029 -8.004 1.00 0.00 C ATOM 115 C ALA A 8 7.839 25.072 -9.357 1.00 0.00 C ATOM 116 O ALA A 8 8.111 25.950 -10.176 1.00 0.00 O ATOM 117 CB ALA A 8 9.305 23.707 -7.823 1.00 0.00 C ATOM 0 H ALA A 8 7.649 24.455 -6.208 1.00 0.00 H new ATOM 0 HA ALA A 8 9.263 25.853 -7.981 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.024 23.585 -8.633 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.832 23.717 -6.869 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.597 22.879 -7.838 1.00 0.00 H new ATOM 123 N LYS A 9 6.930 24.125 -9.594 1.00 0.00 N ATOM 124 CA LYS A 9 6.223 24.040 -10.863 1.00 0.00 C ATOM 125 C LYS A 9 5.263 25.223 -11.048 1.00 0.00 C ATOM 126 O LYS A 9 4.991 25.617 -12.179 1.00 0.00 O ATOM 127 CB LYS A 9 5.480 22.708 -10.934 1.00 0.00 C ATOM 128 CG LYS A 9 6.497 21.562 -10.975 1.00 0.00 C ATOM 129 CD LYS A 9 5.777 20.250 -11.293 1.00 0.00 C ATOM 130 CE LYS A 9 6.792 19.105 -11.357 1.00 0.00 C ATOM 131 NZ LYS A 9 6.145 17.847 -11.770 1.00 0.00 N ATOM 0 H LYS A 9 6.669 23.406 -8.919 1.00 0.00 H new ATOM 0 HA LYS A 9 6.946 24.090 -11.677 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.825 22.597 -10.070 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.846 22.679 -11.820 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.257 21.764 -11.729 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.011 21.484 -10.017 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.027 20.042 -10.530 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.250 20.335 -12.243 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.586 19.357 -12.060 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.260 18.974 -10.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.854 17.087 -11.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.404 17.597 -11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.720 17.968 -12.711 1.00 0.00 H new ATOM 145 N ARG A 10 4.753 25.792 -9.948 1.00 0.00 N ATOM 146 CA ARG A 10 3.844 26.934 -10.020 1.00 0.00 C ATOM 147 C ARG A 10 4.573 28.108 -10.671 1.00 0.00 C ATOM 148 O ARG A 10 4.046 28.738 -11.588 1.00 0.00 O ATOM 149 CB ARG A 10 3.355 27.292 -8.608 1.00 0.00 C ATOM 150 CG ARG A 10 2.382 28.483 -8.647 1.00 0.00 C ATOM 151 CD ARG A 10 1.125 28.120 -9.452 1.00 0.00 C ATOM 152 NE ARG A 10 1.237 28.570 -10.848 1.00 0.00 N ATOM 153 CZ ARG A 10 1.088 29.854 -11.228 1.00 0.00 C ATOM 154 NH1 ARG A 10 0.782 30.799 -10.328 1.00 0.00 N ATOM 155 NH2 ARG A 10 1.247 30.189 -12.513 1.00 0.00 N ATOM 0 H ARG A 10 4.957 25.477 -8.999 1.00 0.00 H new ATOM 0 HA ARG A 10 2.972 26.688 -10.625 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.862 26.429 -8.161 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.208 27.535 -7.975 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.103 28.766 -7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.872 29.347 -9.096 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.973 27.041 -9.426 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.250 28.576 -8.989 1.00 0.00 H new ATOM 0 HE ARG A 10 1.438 27.874 -11.566 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.660 30.548 -9.347 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.671 31.769 -10.624 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.480 29.473 -13.201 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.135 31.160 -12.805 1.00 0.00 H new ATOM 169 N ALA A 11 5.796 28.389 -10.200 1.00 0.00 N ATOM 170 CA ALA A 11 6.617 29.455 -10.759 1.00 0.00 C ATOM 171 C ALA A 11 7.270 28.986 -12.069 1.00 0.00 C ATOM 172 O ALA A 11 7.982 29.752 -12.711 1.00 0.00 O ATOM 173 CB ALA A 11 7.676 29.860 -9.732 1.00 0.00 C ATOM 0 H ALA A 11 6.234 27.886 -9.429 1.00 0.00 H new ATOM 0 HA ALA A 11 5.996 30.321 -10.986 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.295 30.658 -10.143 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.186 30.212 -8.824 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.302 29.000 -9.497 1.00 0.00 H new ATOM 179 N ASN A 12 7.010 27.722 -12.457 1.00 0.00 N ATOM 180 CA ASN A 12 7.529 27.132 -13.684 1.00 0.00 C ATOM 181 C ASN A 12 9.059 27.105 -13.670 1.00 0.00 C ATOM 182 O ASN A 12 9.702 27.489 -14.644 1.00 0.00 O ATOM 183 CB ASN A 12 6.986 27.896 -14.906 1.00 0.00 C ATOM 184 CG ASN A 12 7.378 27.217 -16.218 1.00 0.00 C ATOM 185 OD1 ASN A 12 7.265 25.885 -16.274 1.00 0.00 O flip ATOM 186 ND2 ASN A 12 7.779 27.883 -17.165 1.00 0.00 N flip ATOM 0 H ASN A 12 6.427 27.084 -11.915 1.00 0.00 H new ATOM 0 HA ASN A 12 7.189 26.099 -13.752 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.900 27.962 -14.841 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.368 28.917 -14.896 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.851 28.897 -17.081 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.041 27.423 -18.037 1.00 0.00 H new ATOM 193 N VAL A 13 9.636 26.630 -12.560 1.00 0.00 N ATOM 194 CA VAL A 13 11.078 26.498 -12.422 1.00 0.00 C ATOM 195 C VAL A 13 11.383 25.274 -11.559 1.00 0.00 C ATOM 196 O VAL A 13 10.612 24.936 -10.666 1.00 0.00 O ATOM 197 CB VAL A 13 11.690 27.771 -11.802 1.00 0.00 C ATOM 198 CG1 VAL A 13 11.524 28.959 -12.754 1.00 0.00 C ATOM 199 CG2 VAL A 13 11.015 28.091 -10.464 1.00 0.00 C ATOM 0 H VAL A 13 9.112 26.329 -11.738 1.00 0.00 H new ATOM 0 HA VAL A 13 11.525 26.368 -13.408 1.00 0.00 H new ATOM 0 HB VAL A 13 12.752 27.592 -11.633 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.961 29.850 -12.303 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.029 28.744 -13.696 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.464 29.129 -12.942 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.458 28.992 -10.039 1.00 0.00 H new ATOM 0 HG22 VAL A 13 9.949 28.251 -10.624 1.00 0.00 H new ATOM 0 HG23 VAL A 13 11.158 27.258 -9.776 1.00 0.00 H new ATOM 209 N SER A 14 12.506 24.611 -11.828 1.00 0.00 N ATOM 210 CA SER A 14 12.909 23.437 -11.072 1.00 0.00 C ATOM 211 C SER A 14 13.176 23.825 -9.619 1.00 0.00 C ATOM 212 O SER A 14 13.501 24.976 -9.328 1.00 0.00 O ATOM 213 CB SER A 14 14.160 22.832 -11.708 1.00 0.00 C ATOM 214 OG SER A 14 13.865 22.400 -13.019 1.00 0.00 O ATOM 0 H SER A 14 13.154 24.873 -12.571 1.00 0.00 H new ATOM 0 HA SER A 14 12.111 22.695 -11.089 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.962 23.570 -11.730 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.515 21.993 -11.109 1.00 0.00 H new ATOM 0 HG SER A 14 14.669 22.014 -13.425 1.00 0.00 H new ATOM 220 N THR A 15 13.043 22.854 -8.705 1.00 0.00 N ATOM 221 CA THR A 15 13.279 23.085 -7.283 1.00 0.00 C ATOM 222 C THR A 15 14.669 23.698 -7.065 1.00 0.00 C ATOM 223 O THR A 15 14.859 24.494 -6.148 1.00 0.00 O ATOM 224 CB THR A 15 13.121 21.763 -6.514 1.00 0.00 C ATOM 225 OG1 THR A 15 13.159 22.017 -5.128 1.00 0.00 O ATOM 226 CG2 THR A 15 14.245 20.786 -6.882 1.00 0.00 C ATOM 0 H THR A 15 12.771 21.897 -8.932 1.00 0.00 H new ATOM 0 HA THR A 15 12.544 23.794 -6.903 1.00 0.00 H new ATOM 0 HB THR A 15 12.164 21.316 -6.784 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.057 21.174 -4.638 1.00 0.00 H new ATOM 0 HG21 THR A 15 14.115 19.857 -6.327 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.211 20.578 -7.951 1.00 0.00 H new ATOM 0 HG23 THR A 15 15.209 21.228 -6.629 1.00 0.00 H new ATOM 234 N THR A 16 15.638 23.330 -7.914 1.00 0.00 N ATOM 235 CA THR A 16 16.990 23.859 -7.826 1.00 0.00 C ATOM 236 C THR A 16 16.956 25.387 -7.919 1.00 0.00 C ATOM 237 O THR A 16 17.646 26.072 -7.167 1.00 0.00 O ATOM 238 CB THR A 16 17.838 23.261 -8.954 1.00 0.00 C ATOM 239 OG1 THR A 16 17.535 21.890 -9.097 1.00 0.00 O ATOM 240 CG2 THR A 16 19.324 23.421 -8.624 1.00 0.00 C ATOM 0 H THR A 16 15.501 22.662 -8.673 1.00 0.00 H new ATOM 0 HA THR A 16 17.435 23.587 -6.869 1.00 0.00 H new ATOM 0 HB THR A 16 17.616 23.783 -9.885 1.00 0.00 H new ATOM 0 HG1 THR A 16 18.076 21.509 -9.820 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.923 22.995 -9.428 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.561 24.480 -8.517 1.00 0.00 H new ATOM 0 HG23 THR A 16 19.547 22.903 -7.691 1.00 0.00 H new ATOM 248 N THR A 17 16.145 25.918 -8.840 1.00 0.00 N ATOM 249 CA THR A 17 16.017 27.354 -9.019 1.00 0.00 C ATOM 250 C THR A 17 15.446 27.982 -7.749 1.00 0.00 C ATOM 251 O THR A 17 15.887 29.046 -7.332 1.00 0.00 O ATOM 252 CB THR A 17 15.108 27.632 -10.219 1.00 0.00 C ATOM 253 OG1 THR A 17 15.459 26.775 -11.285 1.00 0.00 O ATOM 254 CG2 THR A 17 15.266 29.090 -10.663 1.00 0.00 C ATOM 0 H THR A 17 15.567 25.365 -9.473 1.00 0.00 H new ATOM 0 HA THR A 17 16.996 27.794 -9.209 1.00 0.00 H new ATOM 0 HB THR A 17 14.071 27.453 -9.933 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.876 26.952 -12.053 1.00 0.00 H new ATOM 0 HG21 THR A 17 14.617 29.283 -11.517 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.991 29.752 -9.842 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.302 29.274 -10.946 1.00 0.00 H new ATOM 262 N VAL A 18 14.461 27.317 -7.134 1.00 0.00 N ATOM 263 CA VAL A 18 13.851 27.814 -5.911 1.00 0.00 C ATOM 264 C VAL A 18 14.899 27.839 -4.796 1.00 0.00 C ATOM 265 O VAL A 18 14.930 28.769 -3.996 1.00 0.00 O ATOM 266 CB VAL A 18 12.653 26.932 -5.526 1.00 0.00 C ATOM 267 CG1 VAL A 18 11.968 27.507 -4.282 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.647 26.890 -6.680 1.00 0.00 C ATOM 0 H VAL A 18 14.075 26.434 -7.469 1.00 0.00 H new ATOM 0 HA VAL A 18 13.485 28.829 -6.067 1.00 0.00 H new ATOM 0 HB VAL A 18 13.008 25.923 -5.316 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.119 26.879 -4.011 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.678 27.533 -3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.619 28.518 -4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.800 26.263 -6.402 1.00 0.00 H new ATOM 0 HG22 VAL A 18 11.297 27.900 -6.894 1.00 0.00 H new ATOM 0 HG23 VAL A 18 12.128 26.477 -7.567 1.00 0.00 H new ATOM 278 N SER A 19 15.763 26.816 -4.750 1.00 0.00 N ATOM 279 CA SER A 19 16.812 26.738 -3.744 1.00 0.00 C ATOM 280 C SER A 19 17.681 27.998 -3.790 1.00 0.00 C ATOM 281 O SER A 19 18.105 28.498 -2.748 1.00 0.00 O ATOM 282 CB SER A 19 17.659 25.485 -3.985 1.00 0.00 C ATOM 283 OG SER A 19 18.489 25.249 -2.868 1.00 0.00 O ATOM 0 H SER A 19 15.750 26.033 -5.403 1.00 0.00 H new ATOM 0 HA SER A 19 16.361 26.672 -2.754 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.012 24.625 -4.158 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.266 25.612 -4.881 1.00 0.00 H new ATOM 0 HG SER A 19 19.028 24.446 -3.025 1.00 0.00 H new ATOM 289 N HIS A 20 17.938 28.517 -5.000 1.00 0.00 N ATOM 290 CA HIS A 20 18.748 29.718 -5.168 1.00 0.00 C ATOM 291 C HIS A 20 18.091 30.902 -4.462 1.00 0.00 C ATOM 292 O HIS A 20 18.780 31.776 -3.950 1.00 0.00 O ATOM 293 CB HIS A 20 18.926 30.027 -6.660 1.00 0.00 C ATOM 294 CG HIS A 20 19.533 28.882 -7.428 1.00 0.00 C ATOM 295 ND1 HIS A 20 19.541 28.830 -8.818 1.00 0.00 N ATOM 296 CD2 HIS A 20 20.164 27.733 -7.028 1.00 0.00 C ATOM 297 CE1 HIS A 20 20.158 27.680 -9.159 1.00 0.00 C ATOM 298 NE2 HIS A 20 20.567 26.963 -8.110 1.00 0.00 N ATOM 0 H HIS A 20 17.593 28.118 -5.873 1.00 0.00 H new ATOM 0 HA HIS A 20 19.728 29.545 -4.723 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.957 30.275 -7.093 1.00 0.00 H new ATOM 0 HB3 HIS A 20 19.559 30.908 -6.770 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.328 27.460 -5.996 1.00 0.00 H new ATOM 0 HE1 HIS A 20 20.307 27.369 -10.183 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.056 26.068 -8.105 1.00 0.00 H new ATOM 306 N VAL A 21 16.754 30.928 -4.444 1.00 0.00 N ATOM 307 CA VAL A 21 16.007 32.014 -3.822 1.00 0.00 C ATOM 308 C VAL A 21 16.057 31.907 -2.299 1.00 0.00 C ATOM 309 O VAL A 21 16.202 32.921 -1.617 1.00 0.00 O ATOM 310 CB VAL A 21 14.552 31.983 -4.317 1.00 0.00 C ATOM 311 CG1 VAL A 21 13.727 33.047 -3.585 1.00 0.00 C ATOM 312 CG2 VAL A 21 14.513 32.253 -5.822 1.00 0.00 C ATOM 0 H VAL A 21 16.169 30.202 -4.857 1.00 0.00 H new ATOM 0 HA VAL A 21 16.463 32.963 -4.104 1.00 0.00 H new ATOM 0 HB VAL A 21 14.129 30.999 -4.113 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.697 33.018 -3.942 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.745 32.848 -2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.151 34.033 -3.778 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.480 32.230 -6.169 1.00 0.00 H new ATOM 0 HG22 VAL A 21 14.943 33.233 -6.027 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.088 31.488 -6.344 1.00 0.00 H new ATOM 322 N ILE A 22 15.926 30.681 -1.767 1.00 0.00 N ATOM 323 CA ILE A 22 15.889 30.456 -0.323 1.00 0.00 C ATOM 324 C ILE A 22 17.044 31.178 0.373 1.00 0.00 C ATOM 325 O ILE A 22 16.809 31.958 1.294 1.00 0.00 O ATOM 326 CB ILE A 22 15.920 28.945 -0.029 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.613 28.304 -0.524 1.00 0.00 C ATOM 328 CG2 ILE A 22 16.062 28.715 1.485 1.00 0.00 C ATOM 329 CD1 ILE A 22 14.645 26.789 -0.302 1.00 0.00 C ATOM 0 H ILE A 22 15.844 29.830 -2.323 1.00 0.00 H new ATOM 0 HA ILE A 22 14.961 30.868 0.073 1.00 0.00 H new ATOM 0 HB ILE A 22 16.768 28.493 -0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.764 28.738 0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.473 28.520 -1.583 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.084 27.645 1.690 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.988 29.171 1.837 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.216 29.166 2.003 1.00 0.00 H new ATOM 0 HD11 ILE A 22 13.713 26.349 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.482 26.358 -0.852 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.763 26.579 0.761 1.00 0.00 H new ATOM 341 N ASN A 23 18.287 30.916 -0.055 1.00 0.00 N ATOM 342 CA ASN A 23 19.458 31.530 0.571 1.00 0.00 C ATOM 343 C ASN A 23 20.031 32.642 -0.317 1.00 0.00 C ATOM 344 O ASN A 23 21.142 33.105 -0.074 1.00 0.00 O ATOM 345 CB ASN A 23 20.510 30.452 0.861 1.00 0.00 C ATOM 346 CG ASN A 23 21.152 29.936 -0.420 1.00 0.00 C ATOM 347 OD1 ASN A 23 22.237 30.374 -0.791 1.00 0.00 O ATOM 348 ND2 ASN A 23 20.485 29.003 -1.098 1.00 0.00 N ATOM 0 H ASN A 23 18.503 30.286 -0.828 1.00 0.00 H new ATOM 0 HA ASN A 23 19.160 31.988 1.514 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.280 30.861 1.515 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.045 29.623 1.395 1.00 0.00 H new ATOM 0 HD21 ASN A 23 20.874 28.625 -1.962 1.00 0.00 H new ATOM 0 HD22 ASN A 23 19.586 28.667 -0.753 1.00 0.00 H new ATOM 355 N LYS A 24 19.266 33.070 -1.338 1.00 0.00 N ATOM 356 CA LYS A 24 19.684 34.133 -2.250 1.00 0.00 C ATOM 357 C LYS A 24 21.125 33.902 -2.726 1.00 0.00 C ATOM 358 O LYS A 24 21.991 34.753 -2.523 1.00 0.00 O ATOM 359 CB LYS A 24 19.539 35.492 -1.548 1.00 0.00 C ATOM 360 CG LYS A 24 18.054 35.816 -1.350 1.00 0.00 C ATOM 361 CD LYS A 24 17.877 37.330 -1.193 1.00 0.00 C ATOM 362 CE LYS A 24 16.388 37.681 -1.178 1.00 0.00 C ATOM 363 NZ LYS A 24 16.184 39.112 -1.474 1.00 0.00 N ATOM 0 H LYS A 24 18.345 32.686 -1.548 1.00 0.00 H new ATOM 0 HA LYS A 24 19.045 34.125 -3.133 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.048 35.470 -0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.015 36.272 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.476 35.458 -2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.673 35.301 -0.468 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.348 37.666 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.374 37.850 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.859 37.074 -1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.963 37.443 -0.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.318 39.230 -2.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.093 39.641 -0.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.998 39.475 -2.010 1.00 0.00 H new ATOM 377 N THR A 25 21.375 32.751 -3.361 1.00 0.00 N ATOM 378 CA THR A 25 22.704 32.410 -3.852 1.00 0.00 C ATOM 379 C THR A 25 23.041 33.264 -5.077 1.00 0.00 C ATOM 380 O THR A 25 23.951 34.089 -5.026 1.00 0.00 O ATOM 381 CB THR A 25 22.762 30.909 -4.192 1.00 0.00 C ATOM 382 OG1 THR A 25 21.714 30.231 -3.539 1.00 0.00 O ATOM 383 CG2 THR A 25 24.096 30.328 -3.730 1.00 0.00 C ATOM 0 H THR A 25 20.667 32.041 -3.545 1.00 0.00 H new ATOM 0 HA THR A 25 23.444 32.617 -3.079 1.00 0.00 H new ATOM 0 HB THR A 25 22.661 30.786 -5.270 1.00 0.00 H new ATOM 0 HG1 THR A 25 21.685 29.301 -3.846 1.00 0.00 H new ATOM 0 HG21 THR A 25 24.134 29.266 -3.972 1.00 0.00 H new ATOM 0 HG22 THR A 25 24.912 30.844 -4.235 1.00 0.00 H new ATOM 0 HG23 THR A 25 24.196 30.458 -2.652 1.00 0.00 H new ATOM 391 N ARG A 26 22.304 33.059 -6.180 1.00 0.00 N ATOM 392 CA ARG A 26 22.529 33.800 -7.414 1.00 0.00 C ATOM 393 C ARG A 26 21.603 35.009 -7.451 1.00 0.00 C ATOM 394 O ARG A 26 20.396 34.870 -7.246 1.00 0.00 O ATOM 395 CB ARG A 26 22.267 32.886 -8.616 1.00 0.00 C ATOM 396 CG ARG A 26 23.320 31.774 -8.666 1.00 0.00 C ATOM 397 CD ARG A 26 23.117 30.934 -9.931 1.00 0.00 C ATOM 398 NE ARG A 26 24.159 29.904 -10.057 1.00 0.00 N ATOM 399 CZ ARG A 26 24.122 28.726 -9.406 1.00 0.00 C ATOM 400 NH1 ARG A 26 23.148 28.473 -8.521 1.00 0.00 N ATOM 401 NH2 ARG A 26 25.061 27.802 -9.647 1.00 0.00 N ATOM 0 H ARG A 26 21.545 32.380 -6.234 1.00 0.00 H new ATOM 0 HA ARG A 26 23.562 34.145 -7.457 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.270 32.451 -8.543 1.00 0.00 H new ATOM 0 HB3 ARG A 26 22.295 33.467 -9.538 1.00 0.00 H new ATOM 0 HG2 ARG A 26 24.321 32.206 -8.660 1.00 0.00 H new ATOM 0 HG3 ARG A 26 23.240 31.143 -7.781 1.00 0.00 H new ATOM 0 HD2 ARG A 26 22.135 30.461 -9.903 1.00 0.00 H new ATOM 0 HD3 ARG A 26 23.134 31.582 -10.808 1.00 0.00 H new ATOM 0 HE ARG A 26 24.952 30.092 -10.670 1.00 0.00 H new ATOM 0 HH11 ARG A 26 22.430 29.174 -8.338 1.00 0.00 H new ATOM 0 HH12 ARG A 26 23.124 27.579 -8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 26 25.802 27.992 -10.322 1.00 0.00 H new ATOM 0 HH22 ARG A 26 25.036 26.909 -9.155 1.00 0.00 H new ATOM 415 N PHE A 27 22.166 36.193 -7.710 1.00 0.00 N ATOM 416 CA PHE A 27 21.384 37.415 -7.772 1.00 0.00 C ATOM 417 C PHE A 27 20.639 37.472 -9.102 1.00 0.00 C ATOM 418 O PHE A 27 21.251 37.625 -10.155 1.00 0.00 O ATOM 419 CB PHE A 27 22.292 38.634 -7.582 1.00 0.00 C ATOM 420 CG PHE A 27 21.783 39.575 -6.512 1.00 0.00 C ATOM 421 CD1 PHE A 27 20.719 40.451 -6.794 1.00 0.00 C ATOM 422 CD2 PHE A 27 22.362 39.564 -5.229 1.00 0.00 C ATOM 423 CE1 PHE A 27 20.240 41.318 -5.797 1.00 0.00 C ATOM 424 CE2 PHE A 27 21.878 40.430 -4.232 1.00 0.00 C ATOM 425 CZ PHE A 27 20.819 41.306 -4.517 1.00 0.00 C ATOM 0 H PHE A 27 23.163 36.323 -7.879 1.00 0.00 H new ATOM 0 HA PHE A 27 20.650 37.425 -6.967 1.00 0.00 H new ATOM 0 HB2 PHE A 27 23.295 38.298 -7.319 1.00 0.00 H new ATOM 0 HB3 PHE A 27 22.374 39.173 -8.526 1.00 0.00 H new ATOM 0 HD1 PHE A 27 20.270 40.457 -7.776 1.00 0.00 H new ATOM 0 HD2 PHE A 27 23.178 38.891 -5.010 1.00 0.00 H new ATOM 0 HE1 PHE A 27 19.426 41.994 -6.015 1.00 0.00 H new ATOM 0 HE2 PHE A 27 22.321 40.421 -3.247 1.00 0.00 H new ATOM 0 HZ PHE A 27 20.449 41.972 -3.751 1.00 0.00 H new ATOM 435 N VAL A 28 19.311 37.341 -9.031 1.00 0.00 N ATOM 436 CA VAL A 28 18.455 37.349 -10.209 1.00 0.00 C ATOM 437 C VAL A 28 17.630 38.639 -10.232 1.00 0.00 C ATOM 438 O VAL A 28 16.434 38.621 -10.523 1.00 0.00 O ATOM 439 CB VAL A 28 17.561 36.094 -10.198 1.00 0.00 C ATOM 440 CG1 VAL A 28 18.408 34.863 -10.531 1.00 0.00 C ATOM 441 CG2 VAL A 28 16.921 35.903 -8.816 1.00 0.00 C ATOM 0 H VAL A 28 18.804 37.227 -8.153 1.00 0.00 H new ATOM 0 HA VAL A 28 19.057 37.324 -11.117 1.00 0.00 H new ATOM 0 HB VAL A 28 16.773 36.219 -10.941 1.00 0.00 H new ATOM 0 HG11 VAL A 28 17.777 33.974 -10.524 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.853 34.984 -11.519 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.198 34.753 -9.788 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.293 35.012 -8.826 1.00 0.00 H new ATOM 0 HG22 VAL A 28 17.703 35.787 -8.066 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.312 36.774 -8.574 1.00 0.00 H new ATOM 451 N ALA A 29 18.297 39.765 -9.923 1.00 0.00 N ATOM 452 CA ALA A 29 17.685 41.093 -9.923 1.00 0.00 C ATOM 453 C ALA A 29 16.437 41.155 -9.033 1.00 0.00 C ATOM 454 O ALA A 29 15.593 42.024 -9.236 1.00 0.00 O ATOM 455 CB ALA A 29 17.345 41.491 -11.365 1.00 0.00 C ATOM 0 H ALA A 29 19.284 39.772 -9.665 1.00 0.00 H new ATOM 0 HA ALA A 29 18.402 41.800 -9.505 1.00 0.00 H new ATOM 0 HB1 ALA A 29 16.888 42.481 -11.371 1.00 0.00 H new ATOM 0 HB2 ALA A 29 18.257 41.508 -11.962 1.00 0.00 H new ATOM 0 HB3 ALA A 29 16.648 40.767 -11.788 1.00 0.00 H new ATOM 461 N GLU A 30 16.331 40.235 -8.053 1.00 0.00 N ATOM 462 CA GLU A 30 15.210 40.174 -7.094 1.00 0.00 C ATOM 463 C GLU A 30 13.866 39.830 -7.758 1.00 0.00 C ATOM 464 O GLU A 30 12.994 39.286 -7.093 1.00 0.00 O ATOM 465 CB GLU A 30 15.093 41.495 -6.324 1.00 0.00 C ATOM 466 CG GLU A 30 16.254 41.629 -5.334 1.00 0.00 C ATOM 467 CD GLU A 30 16.154 40.588 -4.222 1.00 0.00 C ATOM 468 OE1 GLU A 30 15.076 40.515 -3.599 1.00 0.00 O ATOM 469 OE2 GLU A 30 17.161 39.878 -4.007 1.00 0.00 O ATOM 0 H GLU A 30 17.029 39.506 -7.904 1.00 0.00 H new ATOM 0 HA GLU A 30 15.438 39.363 -6.402 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.100 42.333 -7.021 1.00 0.00 H new ATOM 0 HB3 GLU A 30 14.143 41.532 -5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 30 17.201 41.512 -5.862 1.00 0.00 H new ATOM 0 HG3 GLU A 30 16.252 42.629 -4.901 1.00 0.00 H new ATOM 476 N GLU A 31 13.690 40.146 -9.041 1.00 0.00 N ATOM 477 CA GLU A 31 12.443 39.889 -9.746 1.00 0.00 C ATOM 478 C GLU A 31 11.963 38.456 -9.501 1.00 0.00 C ATOM 479 O GLU A 31 10.862 38.246 -8.992 1.00 0.00 O ATOM 480 CB GLU A 31 12.655 40.152 -11.241 1.00 0.00 C ATOM 481 CG GLU A 31 11.317 40.067 -11.982 1.00 0.00 C ATOM 482 CD GLU A 31 11.485 40.461 -13.445 1.00 0.00 C ATOM 483 OE1 GLU A 31 12.138 39.679 -14.170 1.00 0.00 O ATOM 484 OE2 GLU A 31 10.958 41.533 -13.809 1.00 0.00 O ATOM 0 H GLU A 31 14.408 40.586 -9.616 1.00 0.00 H new ATOM 0 HA GLU A 31 11.668 40.557 -9.370 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.099 41.137 -11.386 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.354 39.424 -11.651 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.923 39.053 -11.916 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.589 40.723 -11.505 1.00 0.00 H new ATOM 491 N THR A 32 12.787 37.471 -9.862 1.00 0.00 N ATOM 492 CA THR A 32 12.425 36.068 -9.707 1.00 0.00 C ATOM 493 C THR A 32 12.266 35.709 -8.226 1.00 0.00 C ATOM 494 O THR A 32 11.361 34.961 -7.867 1.00 0.00 O ATOM 495 CB THR A 32 13.496 35.196 -10.371 1.00 0.00 C ATOM 496 OG1 THR A 32 13.814 35.724 -11.641 1.00 0.00 O ATOM 497 CG2 THR A 32 12.975 33.766 -10.533 1.00 0.00 C ATOM 0 H THR A 32 13.712 37.624 -10.265 1.00 0.00 H new ATOM 0 HA THR A 32 11.466 35.887 -10.192 1.00 0.00 H new ATOM 0 HB THR A 32 14.388 35.186 -9.744 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.500 35.167 -12.064 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.741 33.151 -11.006 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.732 33.354 -9.553 1.00 0.00 H new ATOM 0 HG23 THR A 32 12.080 33.773 -11.155 1.00 0.00 H new ATOM 505 N ARG A 33 13.144 36.240 -7.362 1.00 0.00 N ATOM 506 CA ARG A 33 13.090 35.951 -5.933 1.00 0.00 C ATOM 507 C ARG A 33 11.724 36.352 -5.365 1.00 0.00 C ATOM 508 O ARG A 33 11.057 35.544 -4.720 1.00 0.00 O ATOM 509 CB ARG A 33 14.219 36.699 -5.209 1.00 0.00 C ATOM 510 CG ARG A 33 15.567 36.029 -5.510 1.00 0.00 C ATOM 511 CD ARG A 33 16.714 36.969 -5.124 1.00 0.00 C ATOM 512 NE ARG A 33 17.997 36.256 -5.106 1.00 0.00 N ATOM 513 CZ ARG A 33 19.165 36.852 -4.803 1.00 0.00 C ATOM 514 NH1 ARG A 33 19.207 38.163 -4.528 1.00 0.00 N ATOM 515 NH2 ARG A 33 20.291 36.131 -4.776 1.00 0.00 N ATOM 0 H ARG A 33 13.898 36.871 -7.634 1.00 0.00 H new ATOM 0 HA ARG A 33 13.225 34.881 -5.778 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.241 37.740 -5.530 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.036 36.700 -4.135 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.650 35.094 -4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 33 15.631 35.779 -6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 33 16.764 37.797 -5.832 1.00 0.00 H new ATOM 0 HD3 ARG A 33 16.520 37.400 -4.142 1.00 0.00 H new ATOM 0 HE ARG A 33 18.004 35.262 -5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.350 38.716 -4.547 1.00 0.00 H new ATOM 0 HH12 ARG A 33 20.096 38.608 -4.299 1.00 0.00 H new ATOM 0 HH21 ARG A 33 20.263 35.133 -4.985 1.00 0.00 H new ATOM 0 HH22 ARG A 33 21.178 36.579 -4.547 1.00 0.00 H new ATOM 529 N ASN A 34 11.309 37.603 -5.604 1.00 0.00 N ATOM 530 CA ASN A 34 10.038 38.108 -5.104 1.00 0.00 C ATOM 531 C ASN A 34 8.878 37.326 -5.731 1.00 0.00 C ATOM 532 O ASN A 34 7.894 37.042 -5.053 1.00 0.00 O ATOM 533 CB ASN A 34 9.932 39.623 -5.377 1.00 0.00 C ATOM 534 CG ASN A 34 8.832 39.957 -6.381 1.00 0.00 C ATOM 535 OD1 ASN A 34 7.692 40.196 -5.998 1.00 0.00 O ATOM 536 ND2 ASN A 34 9.179 39.980 -7.666 1.00 0.00 N ATOM 0 H ASN A 34 11.844 38.282 -6.145 1.00 0.00 H new ATOM 0 HA ASN A 34 9.983 37.963 -4.025 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.736 40.145 -4.441 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.887 39.990 -5.753 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.484 40.203 -8.378 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.140 39.774 -7.938 1.00 0.00 H new ATOM 543 N ALA A 35 8.995 36.969 -7.018 1.00 0.00 N ATOM 544 CA ALA A 35 7.957 36.206 -7.701 1.00 0.00 C ATOM 545 C ALA A 35 7.763 34.859 -7.003 1.00 0.00 C ATOM 546 O ALA A 35 6.634 34.416 -6.801 1.00 0.00 O ATOM 547 CB ALA A 35 8.342 36.012 -9.167 1.00 0.00 C ATOM 0 H ALA A 35 9.800 37.199 -7.601 1.00 0.00 H new ATOM 0 HA ALA A 35 7.014 36.752 -7.662 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.564 35.441 -9.675 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.450 36.985 -9.647 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.286 35.471 -9.227 1.00 0.00 H new ATOM 553 N VAL A 36 8.870 34.208 -6.626 1.00 0.00 N ATOM 554 CA VAL A 36 8.815 32.929 -5.935 1.00 0.00 C ATOM 555 C VAL A 36 8.173 33.121 -4.556 1.00 0.00 C ATOM 556 O VAL A 36 7.311 32.337 -4.163 1.00 0.00 O ATOM 557 CB VAL A 36 10.233 32.348 -5.830 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.282 31.247 -4.764 1.00 0.00 C ATOM 559 CG2 VAL A 36 10.635 31.751 -7.184 1.00 0.00 C ATOM 0 H VAL A 36 9.815 34.554 -6.792 1.00 0.00 H new ATOM 0 HA VAL A 36 8.202 32.221 -6.492 1.00 0.00 H new ATOM 0 HB VAL A 36 10.921 33.146 -5.550 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.293 30.845 -4.702 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.997 31.663 -3.798 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.591 30.449 -5.034 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.641 31.337 -7.115 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.935 30.961 -7.455 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.615 32.530 -7.946 1.00 0.00 H new ATOM 569 N TRP A 37 8.583 34.166 -3.823 1.00 0.00 N ATOM 570 CA TRP A 37 8.016 34.440 -2.506 1.00 0.00 C ATOM 571 C TRP A 37 6.515 34.716 -2.632 1.00 0.00 C ATOM 572 O TRP A 37 5.742 34.361 -1.742 1.00 0.00 O ATOM 573 CB TRP A 37 8.745 35.616 -1.854 1.00 0.00 C ATOM 574 CG TRP A 37 10.172 35.336 -1.479 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.227 36.114 -1.780 1.00 0.00 C ATOM 576 CD2 TRP A 37 10.731 34.205 -0.733 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.394 35.574 -1.300 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.150 34.384 -0.640 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.194 33.043 -0.120 1.00 0.00 C ATOM 580 CZ2 TRP A 37 12.980 33.467 0.013 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.033 32.118 0.535 1.00 0.00 C ATOM 582 CH2 TRP A 37 12.419 32.328 0.598 1.00 0.00 C ATOM 0 H TRP A 37 9.300 34.827 -4.121 1.00 0.00 H new ATOM 0 HA TRP A 37 8.148 33.567 -1.866 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.722 36.465 -2.538 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.199 35.913 -0.959 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.164 37.043 -2.328 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.316 35.994 -1.415 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.129 32.865 -0.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.045 33.637 0.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.604 31.239 0.993 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.052 31.610 1.098 1.00 0.00 H new ATOM 593 N ALA A 38 6.097 35.338 -3.742 1.00 0.00 N ATOM 594 CA ALA A 38 4.689 35.597 -3.987 1.00 0.00 C ATOM 595 C ALA A 38 3.969 34.267 -4.211 1.00 0.00 C ATOM 596 O ALA A 38 2.880 34.059 -3.685 1.00 0.00 O ATOM 597 CB ALA A 38 4.536 36.517 -5.200 1.00 0.00 C ATOM 0 H ALA A 38 6.720 35.668 -4.479 1.00 0.00 H new ATOM 0 HA ALA A 38 4.244 36.096 -3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.478 36.709 -5.380 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.048 37.460 -5.008 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.973 36.039 -6.077 1.00 0.00 H new ATOM 603 N ALA A 39 4.591 33.364 -4.990 1.00 0.00 N ATOM 604 CA ALA A 39 4.025 32.049 -5.264 1.00 0.00 C ATOM 605 C ALA A 39 3.804 31.290 -3.952 1.00 0.00 C ATOM 606 O ALA A 39 2.803 30.592 -3.802 1.00 0.00 O ATOM 607 CB ALA A 39 4.960 31.269 -6.191 1.00 0.00 C ATOM 0 H ALA A 39 5.491 33.531 -5.439 1.00 0.00 H new ATOM 0 HA ALA A 39 3.061 32.165 -5.759 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.534 30.286 -6.394 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.080 31.813 -7.128 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.932 31.151 -5.712 1.00 0.00 H new ATOM 613 N ILE A 40 4.742 31.431 -3.003 1.00 0.00 N ATOM 614 CA ILE A 40 4.642 30.772 -1.705 1.00 0.00 C ATOM 615 C ILE A 40 3.300 31.132 -1.044 1.00 0.00 C ATOM 616 O ILE A 40 2.621 30.260 -0.508 1.00 0.00 O ATOM 617 CB ILE A 40 5.859 31.184 -0.826 1.00 0.00 C ATOM 618 CG1 ILE A 40 6.872 30.034 -0.756 1.00 0.00 C ATOM 619 CG2 ILE A 40 5.422 31.535 0.600 1.00 0.00 C ATOM 620 CD1 ILE A 40 7.686 29.977 -2.045 1.00 0.00 C ATOM 0 H ILE A 40 5.581 32.000 -3.118 1.00 0.00 H new ATOM 0 HA ILE A 40 4.667 29.689 -1.824 1.00 0.00 H new ATOM 0 HB ILE A 40 6.313 32.061 -1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.536 30.174 0.097 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.352 29.089 -0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.295 31.818 1.189 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.718 32.367 0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.942 30.670 1.057 1.00 0.00 H new ATOM 0 HD11 ILE A 40 8.403 29.158 -1.987 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.018 29.815 -2.891 1.00 0.00 H new ATOM 0 HD13 ILE A 40 8.220 30.918 -2.180 1.00 0.00 H new ATOM 632 N LYS A 41 2.923 32.418 -1.083 1.00 0.00 N ATOM 633 CA LYS A 41 1.685 32.887 -0.461 1.00 0.00 C ATOM 634 C LYS A 41 0.536 32.939 -1.476 1.00 0.00 C ATOM 635 O LYS A 41 -0.510 33.519 -1.183 1.00 0.00 O ATOM 636 CB LYS A 41 1.930 34.276 0.146 1.00 0.00 C ATOM 637 CG LYS A 41 2.620 34.137 1.507 1.00 0.00 C ATOM 638 CD LYS A 41 3.679 35.235 1.660 1.00 0.00 C ATOM 639 CE LYS A 41 4.409 35.081 2.999 1.00 0.00 C ATOM 640 NZ LYS A 41 3.501 35.327 4.135 1.00 0.00 N ATOM 0 H LYS A 41 3.463 33.152 -1.542 1.00 0.00 H new ATOM 0 HA LYS A 41 1.394 32.187 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.548 34.872 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.983 34.804 0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.885 34.212 2.308 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.085 33.155 1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.394 35.179 0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.207 36.216 1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.826 34.077 3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.246 35.778 3.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.056 35.417 5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.969 36.205 3.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.837 34.532 4.227 1.00 0.00 H new ATOM 654 N GLU A 42 0.711 32.338 -2.657 1.00 0.00 N ATOM 655 CA GLU A 42 -0.340 32.323 -3.664 1.00 0.00 C ATOM 656 C GLU A 42 -1.353 31.246 -3.295 1.00 0.00 C ATOM 657 O GLU A 42 -2.556 31.500 -3.279 1.00 0.00 O ATOM 658 CB GLU A 42 0.271 32.067 -5.046 1.00 0.00 C ATOM 659 CG GLU A 42 -0.794 32.241 -6.133 1.00 0.00 C ATOM 660 CD GLU A 42 -0.224 31.906 -7.506 1.00 0.00 C ATOM 661 OE1 GLU A 42 0.220 30.749 -7.669 1.00 0.00 O ATOM 662 OE2 GLU A 42 -0.241 32.809 -8.369 1.00 0.00 O ATOM 0 H GLU A 42 1.568 31.859 -2.933 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.849 33.286 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.096 32.757 -5.221 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.684 31.059 -5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.646 31.595 -5.920 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.162 33.267 -6.127 1.00 0.00 H new ATOM 669 N LEU A 43 -0.856 30.040 -2.990 1.00 0.00 N ATOM 670 CA LEU A 43 -1.703 28.930 -2.594 1.00 0.00 C ATOM 671 C LEU A 43 -1.807 28.910 -1.066 1.00 0.00 C ATOM 672 O LEU A 43 -2.654 29.592 -0.498 1.00 0.00 O ATOM 673 CB LEU A 43 -1.114 27.604 -3.128 1.00 0.00 C ATOM 674 CG LEU A 43 -1.568 27.315 -4.575 1.00 0.00 C ATOM 675 CD1 LEU A 43 -3.062 26.960 -4.605 1.00 0.00 C ATOM 676 CD2 LEU A 43 -1.307 28.523 -5.481 1.00 0.00 C ATOM 0 H LEU A 43 0.139 29.817 -3.013 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.701 29.048 -3.016 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.026 27.649 -3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.421 26.783 -2.480 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.990 26.469 -4.946 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.368 26.759 -5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.238 26.075 -3.994 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.642 27.794 -4.211 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.635 28.295 -6.495 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.859 29.385 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.241 28.750 -5.487 1.00 0.00 H new ATOM 688 N HIS A 44 -0.938 28.122 -0.413 1.00 0.00 N ATOM 689 CA HIS A 44 -0.933 27.967 1.042 1.00 0.00 C ATOM 690 C HIS A 44 0.431 27.439 1.496 1.00 0.00 C ATOM 691 O HIS A 44 0.530 26.783 2.531 1.00 0.00 O ATOM 692 CB HIS A 44 -2.029 26.971 1.461 1.00 0.00 C ATOM 693 CG HIS A 44 -3.426 27.425 1.126 1.00 0.00 C ATOM 694 ND1 HIS A 44 -4.070 28.446 1.818 1.00 0.00 N ATOM 695 CD2 HIS A 44 -4.332 27.013 0.181 1.00 0.00 C ATOM 696 CE1 HIS A 44 -5.290 28.583 1.258 1.00 0.00 C ATOM 697 NE2 HIS A 44 -5.513 27.735 0.254 1.00 0.00 N ATOM 0 H HIS A 44 -0.218 27.575 -0.885 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.124 28.934 1.507 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.842 26.014 0.974 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.960 26.801 2.535 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.147 26.223 -0.532 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.016 29.310 1.591 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.350 27.640 -0.321 1.00 0.00 H new ATOM 705 N TYR A 45 1.475 27.716 0.717 1.00 0.00 N ATOM 706 CA TYR A 45 2.816 27.234 1.015 1.00 0.00 C ATOM 707 C TYR A 45 3.472 28.128 2.065 1.00 0.00 C ATOM 708 O TYR A 45 3.141 29.305 2.190 1.00 0.00 O ATOM 709 CB TYR A 45 3.635 27.191 -0.279 1.00 0.00 C ATOM 710 CG TYR A 45 3.625 25.821 -0.920 1.00 0.00 C ATOM 711 CD1 TYR A 45 2.412 25.127 -1.079 1.00 0.00 C ATOM 712 CD2 TYR A 45 4.824 25.230 -1.338 1.00 0.00 C ATOM 713 CE1 TYR A 45 2.411 23.844 -1.630 1.00 0.00 C ATOM 714 CE2 TYR A 45 4.817 23.946 -1.890 1.00 0.00 C ATOM 715 CZ TYR A 45 3.615 23.248 -2.018 1.00 0.00 C ATOM 716 OH TYR A 45 3.621 21.986 -2.519 1.00 0.00 O ATOM 0 H TYR A 45 1.413 28.277 -0.132 1.00 0.00 H new ATOM 0 HA TYR A 45 2.767 26.225 1.426 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.237 27.922 -0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.663 27.482 -0.065 1.00 0.00 H new ATOM 0 HD1 TYR A 45 1.483 25.586 -0.775 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.755 25.767 -1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 45 1.480 23.312 -1.757 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.742 23.494 -2.217 1.00 0.00 H new ATOM 0 HH TYR A 45 2.699 21.668 -2.615 1.00 0.00 H new