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 14 SER OG : rot 180:sc= -0.0406 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.0199 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= -0.0048 (180deg=-0.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0969 X(o=-0.097,f=-0.33) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 52:sc= 1.33 USER MOD Single : A 19 SER OG : rot 71:sc= 0.265 USER MOD Single : A 20 HIS : no HD1:sc= -0.461 X(o=-0.46,f=-0.15) USER MOD Single : A 23 ASN : amide:sc= 0.956 K(o=0.96,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 1.22 (180deg=1.17) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.359 USER MOD Single : A 32 THR OG1 : rot -87:sc= 0.372 USER MOD Single : A 34 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.64) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HE2:sc= -0.211 K(o=-0.21,f=-3!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 6.355 24.962 -2.674 1.00 0.00 N ATOM 45 CA ILE A 4 7.738 24.795 -3.142 1.00 0.00 C ATOM 46 C ILE A 4 7.743 23.823 -4.323 1.00 0.00 C ATOM 47 O ILE A 4 8.440 24.042 -5.310 1.00 0.00 O ATOM 48 CB ILE A 4 8.682 24.356 -1.982 1.00 0.00 C ATOM 49 CG1 ILE A 4 9.863 25.343 -1.869 1.00 0.00 C ATOM 50 CG2 ILE A 4 9.224 22.931 -2.194 1.00 0.00 C ATOM 51 CD1 ILE A 4 10.788 25.245 -3.089 1.00 0.00 C ATOM 0 HA ILE A 4 8.133 25.750 -3.487 1.00 0.00 H new ATOM 0 HB ILE A 4 8.099 24.361 -1.061 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.482 26.360 -1.779 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.430 25.133 -0.962 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.878 22.663 -1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.392 22.229 -2.242 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.787 22.891 -3.127 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.610 25.952 -2.980 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.187 24.233 -3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.225 25.480 -3.992 1.00 0.00 H new ATOM 63 N LYS A 5 6.942 22.764 -4.219 1.00 0.00 N ATOM 64 CA LYS A 5 6.801 21.786 -5.275 1.00 0.00 C ATOM 65 C LYS A 5 6.064 22.434 -6.434 1.00 0.00 C ATOM 66 O LYS A 5 6.597 22.545 -7.538 1.00 0.00 O ATOM 67 CB LYS A 5 6.013 20.586 -4.745 1.00 0.00 C ATOM 68 CG LYS A 5 6.846 19.833 -3.704 1.00 0.00 C ATOM 69 CD LYS A 5 6.065 18.615 -3.204 1.00 0.00 C ATOM 70 CE LYS A 5 6.864 17.889 -2.117 1.00 0.00 C ATOM 71 NZ LYS A 5 6.970 18.706 -0.891 1.00 0.00 N ATOM 0 H LYS A 5 6.375 22.567 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 5 7.778 21.441 -5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.077 20.923 -4.300 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.753 19.919 -5.567 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.793 19.516 -4.141 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.085 20.492 -2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.099 18.930 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.864 17.937 -4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.383 16.939 -1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.862 17.658 -2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.285 18.107 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.659 19.470 -1.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.041 19.116 -0.666 1.00 0.00 H new ATOM 85 N ASP A 6 4.833 22.869 -6.165 1.00 0.00 N ATOM 86 CA ASP A 6 4.014 23.536 -7.159 1.00 0.00 C ATOM 87 C ASP A 6 4.673 24.846 -7.564 1.00 0.00 C ATOM 88 O ASP A 6 4.844 25.110 -8.745 1.00 0.00 O ATOM 89 CB ASP A 6 2.622 23.806 -6.579 1.00 0.00 C ATOM 90 CG ASP A 6 1.769 22.551 -6.596 1.00 0.00 C ATOM 91 OD1 ASP A 6 1.950 21.726 -5.674 1.00 0.00 O ATOM 92 OD2 ASP A 6 0.951 22.439 -7.536 1.00 0.00 O ATOM 0 H ASP A 6 4.384 22.766 -5.255 1.00 0.00 H new ATOM 0 HA ASP A 6 3.916 22.899 -8.038 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.716 24.172 -5.556 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.131 24.591 -7.155 1.00 0.00 H new ATOM 97 N VAL A 7 5.026 25.665 -6.568 1.00 0.00 N ATOM 98 CA VAL A 7 5.617 26.980 -6.789 1.00 0.00 C ATOM 99 C VAL A 7 6.722 26.933 -7.843 1.00 0.00 C ATOM 100 O VAL A 7 6.748 27.775 -8.732 1.00 0.00 O ATOM 101 CB VAL A 7 6.164 27.507 -5.454 1.00 0.00 C ATOM 102 CG1 VAL A 7 6.921 28.822 -5.670 1.00 0.00 C ATOM 103 CG2 VAL A 7 5.001 27.747 -4.489 1.00 0.00 C ATOM 0 H VAL A 7 4.907 25.429 -5.583 1.00 0.00 H new ATOM 0 HA VAL A 7 4.847 27.653 -7.167 1.00 0.00 H new ATOM 0 HB VAL A 7 6.848 26.768 -5.037 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.303 29.183 -4.715 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.753 28.655 -6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.246 29.565 -6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.386 28.121 -3.541 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.318 28.480 -4.918 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.469 26.811 -4.320 1.00 0.00 H new ATOM 113 N ALA A 8 7.633 25.964 -7.738 1.00 0.00 N ATOM 114 CA ALA A 8 8.752 25.862 -8.664 1.00 0.00 C ATOM 115 C ALA A 8 8.272 25.835 -10.116 1.00 0.00 C ATOM 116 O ALA A 8 8.606 26.722 -10.889 1.00 0.00 O ATOM 117 CB ALA A 8 9.561 24.604 -8.341 1.00 0.00 C ATOM 0 H ALA A 8 7.614 25.241 -7.019 1.00 0.00 H new ATOM 0 HA ALA A 8 9.385 26.742 -8.547 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.400 24.524 -9.032 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.937 24.665 -7.320 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.923 23.726 -8.441 1.00 0.00 H new ATOM 123 N LYS A 9 7.500 24.817 -10.488 1.00 0.00 N ATOM 124 CA LYS A 9 7.046 24.664 -11.866 1.00 0.00 C ATOM 125 C LYS A 9 6.051 25.763 -12.240 1.00 0.00 C ATOM 126 O LYS A 9 6.140 26.336 -13.325 1.00 0.00 O ATOM 127 CB LYS A 9 6.413 23.277 -12.036 1.00 0.00 C ATOM 128 CG LYS A 9 7.497 22.192 -11.967 1.00 0.00 C ATOM 129 CD LYS A 9 8.170 22.022 -13.336 1.00 0.00 C ATOM 130 CE LYS A 9 7.325 21.102 -14.224 1.00 0.00 C ATOM 131 NZ LYS A 9 7.936 20.946 -15.558 1.00 0.00 N ATOM 0 H LYS A 9 7.176 24.086 -9.854 1.00 0.00 H new ATOM 0 HA LYS A 9 7.901 24.755 -12.536 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.670 23.110 -11.257 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.891 23.221 -12.991 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.243 22.461 -11.219 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.055 21.247 -11.652 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.290 22.994 -13.815 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.168 21.603 -13.210 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.224 20.126 -13.750 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.320 21.512 -14.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.345 20.319 -16.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.009 21.876 -16.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.885 20.533 -15.459 1.00 0.00 H new ATOM 145 N ARG A 10 5.105 26.050 -11.344 1.00 0.00 N ATOM 146 CA ARG A 10 4.074 27.052 -11.585 1.00 0.00 C ATOM 147 C ARG A 10 4.704 28.417 -11.881 1.00 0.00 C ATOM 148 O ARG A 10 4.218 29.139 -12.750 1.00 0.00 O ATOM 149 CB ARG A 10 3.157 27.126 -10.355 1.00 0.00 C ATOM 150 CG ARG A 10 1.772 27.661 -10.745 1.00 0.00 C ATOM 151 CD ARG A 10 0.925 26.544 -11.379 1.00 0.00 C ATOM 152 NE ARG A 10 0.732 25.418 -10.449 1.00 0.00 N ATOM 153 CZ ARG A 10 0.093 24.284 -10.793 1.00 0.00 C ATOM 154 NH1 ARG A 10 -0.470 24.174 -12.006 1.00 0.00 N ATOM 155 NH2 ARG A 10 0.017 23.262 -9.930 1.00 0.00 N ATOM 0 H ARG A 10 5.035 25.594 -10.434 1.00 0.00 H new ATOM 0 HA ARG A 10 3.485 26.768 -12.457 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.058 26.137 -9.908 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.604 27.773 -9.600 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.266 28.054 -9.864 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.879 28.488 -11.447 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.045 26.944 -11.673 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.412 26.188 -12.287 1.00 0.00 H new ATOM 0 HE ARG A 10 1.099 25.501 -9.501 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.414 24.949 -12.667 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.954 23.315 -12.267 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.444 23.341 -9.007 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.468 22.405 -10.196 1.00 0.00 H new ATOM 169 N ALA A 11 5.780 28.768 -11.160 1.00 0.00 N ATOM 170 CA ALA A 11 6.456 30.050 -11.345 1.00 0.00 C ATOM 171 C ALA A 11 7.687 29.892 -12.243 1.00 0.00 C ATOM 172 O ALA A 11 8.505 30.804 -12.315 1.00 0.00 O ATOM 173 CB ALA A 11 6.859 30.607 -9.978 1.00 0.00 C ATOM 0 H ALA A 11 6.198 28.176 -10.442 1.00 0.00 H new ATOM 0 HA ALA A 11 5.774 30.746 -11.834 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.364 31.564 -10.110 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.968 30.748 -9.366 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.532 29.906 -9.484 1.00 0.00 H new ATOM 179 N ASN A 12 7.812 28.733 -12.923 1.00 0.00 N ATOM 180 CA ASN A 12 8.920 28.437 -13.812 1.00 0.00 C ATOM 181 C ASN A 12 10.166 28.105 -13.004 1.00 0.00 C ATOM 182 O ASN A 12 10.331 28.590 -11.896 1.00 0.00 O ATOM 183 CB ASN A 12 9.182 29.601 -14.780 1.00 0.00 C ATOM 184 CG ASN A 12 10.082 29.155 -15.927 1.00 0.00 C ATOM 185 OD1 ASN A 12 9.788 28.176 -16.608 1.00 0.00 O ATOM 186 ND2 ASN A 12 11.187 29.871 -16.139 1.00 0.00 N ATOM 0 H ASN A 12 7.130 27.977 -12.859 1.00 0.00 H new ATOM 0 HA ASN A 12 8.656 27.567 -14.413 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.236 29.971 -15.176 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.649 30.428 -14.245 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.826 29.612 -16.891 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.393 30.677 -15.549 1.00 0.00 H new ATOM 193 N VAL A 13 11.015 27.267 -13.603 1.00 0.00 N ATOM 194 CA VAL A 13 12.290 26.779 -13.035 1.00 0.00 C ATOM 195 C VAL A 13 12.036 25.588 -12.101 1.00 0.00 C ATOM 196 O VAL A 13 10.889 25.215 -11.856 1.00 0.00 O ATOM 197 CB VAL A 13 13.145 27.893 -12.357 1.00 0.00 C ATOM 198 CG1 VAL A 13 13.112 29.180 -13.195 1.00 0.00 C ATOM 199 CG2 VAL A 13 12.697 28.188 -10.907 1.00 0.00 C ATOM 0 H VAL A 13 10.833 26.891 -14.533 1.00 0.00 H new ATOM 0 HA VAL A 13 12.899 26.438 -13.872 1.00 0.00 H new ATOM 0 HB VAL A 13 14.168 27.519 -12.307 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.714 29.947 -12.708 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.515 28.978 -14.187 1.00 0.00 H new ATOM 0 HG13 VAL A 13 12.083 29.529 -13.286 1.00 0.00 H new ATOM 0 HG21 VAL A 13 13.326 28.971 -10.484 1.00 0.00 H new ATOM 0 HG22 VAL A 13 11.658 28.518 -10.907 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.790 27.283 -10.306 1.00 0.00 H new ATOM 209 N SER A 14 13.121 24.985 -11.598 1.00 0.00 N ATOM 210 CA SER A 14 13.040 23.811 -10.738 1.00 0.00 C ATOM 211 C SER A 14 13.120 24.219 -9.265 1.00 0.00 C ATOM 212 O SER A 14 13.198 25.404 -8.943 1.00 0.00 O ATOM 213 CB SER A 14 14.180 22.854 -11.104 1.00 0.00 C ATOM 214 OG SER A 14 14.022 21.632 -10.415 1.00 0.00 O ATOM 0 H SER A 14 14.074 25.301 -11.779 1.00 0.00 H new ATOM 0 HA SER A 14 12.084 23.309 -10.888 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.186 22.677 -12.179 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.140 23.304 -10.849 1.00 0.00 H new ATOM 0 HG SER A 14 14.753 21.024 -10.655 1.00 0.00 H new ATOM 220 N THR A 15 13.097 23.227 -8.374 1.00 0.00 N ATOM 221 CA THR A 15 13.145 23.460 -6.941 1.00 0.00 C ATOM 222 C THR A 15 14.518 23.989 -6.534 1.00 0.00 C ATOM 223 O THR A 15 14.608 24.936 -5.761 1.00 0.00 O ATOM 224 CB THR A 15 12.831 22.150 -6.209 1.00 0.00 C ATOM 225 OG1 THR A 15 13.602 21.105 -6.765 1.00 0.00 O ATOM 226 CG2 THR A 15 11.345 21.819 -6.357 1.00 0.00 C ATOM 0 H THR A 15 13.045 22.241 -8.631 1.00 0.00 H new ATOM 0 HA THR A 15 12.403 24.210 -6.669 1.00 0.00 H new ATOM 0 HB THR A 15 13.072 22.261 -5.152 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.404 20.267 -6.297 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.126 20.887 -5.835 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.748 22.624 -5.928 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.100 21.710 -7.413 1.00 0.00 H new ATOM 234 N THR A 16 15.590 23.376 -7.050 1.00 0.00 N ATOM 235 CA THR A 16 16.949 23.786 -6.715 1.00 0.00 C ATOM 236 C THR A 16 17.154 25.272 -7.032 1.00 0.00 C ATOM 237 O THR A 16 17.762 25.996 -6.248 1.00 0.00 O ATOM 238 CB THR A 16 17.962 22.899 -7.460 1.00 0.00 C ATOM 239 OG1 THR A 16 19.269 23.223 -7.039 1.00 0.00 O ATOM 240 CG2 THR A 16 17.856 23.096 -8.977 1.00 0.00 C ATOM 0 H THR A 16 15.537 22.593 -7.702 1.00 0.00 H new ATOM 0 HA THR A 16 17.111 23.656 -5.645 1.00 0.00 H new ATOM 0 HB THR A 16 17.740 21.857 -7.229 1.00 0.00 H new ATOM 0 HG1 THR A 16 19.915 22.657 -7.512 1.00 0.00 H new ATOM 0 HG21 THR A 16 18.583 22.457 -9.479 1.00 0.00 H new ATOM 0 HG22 THR A 16 16.852 22.833 -9.309 1.00 0.00 H new ATOM 0 HG23 THR A 16 18.058 24.138 -9.224 1.00 0.00 H new ATOM 248 N THR A 17 16.639 25.734 -8.178 1.00 0.00 N ATOM 249 CA THR A 17 16.773 27.128 -8.576 1.00 0.00 C ATOM 250 C THR A 17 16.014 28.034 -7.604 1.00 0.00 C ATOM 251 O THR A 17 16.398 29.183 -7.415 1.00 0.00 O ATOM 252 CB THR A 17 16.277 27.302 -10.018 1.00 0.00 C ATOM 253 OG1 THR A 17 15.358 26.277 -10.338 1.00 0.00 O ATOM 254 CG2 THR A 17 17.464 27.224 -10.980 1.00 0.00 C ATOM 0 H THR A 17 16.125 25.156 -8.843 1.00 0.00 H new ATOM 0 HA THR A 17 17.823 27.418 -8.540 1.00 0.00 H new ATOM 0 HB THR A 17 15.788 28.272 -10.110 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.661 26.236 -9.650 1.00 0.00 H new ATOM 0 HG21 THR A 17 17.111 27.348 -12.004 1.00 0.00 H new ATOM 0 HG22 THR A 17 18.176 28.014 -10.744 1.00 0.00 H new ATOM 0 HG23 THR A 17 17.951 26.254 -10.879 1.00 0.00 H new ATOM 262 N VAL A 18 14.949 27.522 -6.974 1.00 0.00 N ATOM 263 CA VAL A 18 14.213 28.293 -5.980 1.00 0.00 C ATOM 264 C VAL A 18 15.020 28.305 -4.680 1.00 0.00 C ATOM 265 O VAL A 18 15.069 29.319 -3.988 1.00 0.00 O ATOM 266 CB VAL A 18 12.812 27.693 -5.770 1.00 0.00 C ATOM 267 CG1 VAL A 18 12.129 28.373 -4.580 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.965 27.915 -7.026 1.00 0.00 C ATOM 0 H VAL A 18 14.584 26.583 -7.137 1.00 0.00 H new ATOM 0 HA VAL A 18 14.076 29.319 -6.322 1.00 0.00 H new ATOM 0 HB VAL A 18 12.909 26.625 -5.574 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.137 27.944 -4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.725 28.218 -3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 18 12.037 29.442 -4.775 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.973 27.489 -6.876 1.00 0.00 H new ATOM 0 HG22 VAL A 18 11.876 28.984 -7.220 1.00 0.00 H new ATOM 0 HG23 VAL A 18 12.443 27.430 -7.877 1.00 0.00 H new ATOM 278 N SER A 19 15.666 27.176 -4.354 1.00 0.00 N ATOM 279 CA SER A 19 16.491 27.074 -3.160 1.00 0.00 C ATOM 280 C SER A 19 17.607 28.121 -3.204 1.00 0.00 C ATOM 281 O SER A 19 18.009 28.637 -2.162 1.00 0.00 O ATOM 282 CB SER A 19 17.075 25.664 -3.052 1.00 0.00 C ATOM 283 OG SER A 19 16.034 24.714 -3.117 1.00 0.00 O ATOM 0 H SER A 19 15.627 26.321 -4.909 1.00 0.00 H new ATOM 0 HA SER A 19 15.877 27.263 -2.280 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.788 25.492 -3.858 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.621 25.556 -2.115 1.00 0.00 H new ATOM 0 HG SER A 19 15.678 24.681 -4.029 1.00 0.00 H new ATOM 289 N HIS A 20 18.105 28.439 -4.412 1.00 0.00 N ATOM 290 CA HIS A 20 19.145 29.447 -4.576 1.00 0.00 C ATOM 291 C HIS A 20 18.680 30.767 -3.964 1.00 0.00 C ATOM 292 O HIS A 20 19.468 31.471 -3.337 1.00 0.00 O ATOM 293 CB HIS A 20 19.464 29.641 -6.062 1.00 0.00 C ATOM 294 CG HIS A 20 20.057 28.417 -6.707 1.00 0.00 C ATOM 295 ND1 HIS A 20 20.369 28.362 -8.060 1.00 0.00 N ATOM 296 CD2 HIS A 20 20.411 27.189 -6.213 1.00 0.00 C ATOM 297 CE1 HIS A 20 20.877 27.135 -8.292 1.00 0.00 C ATOM 298 NE2 HIS A 20 20.931 26.367 -7.203 1.00 0.00 N ATOM 0 H HIS A 20 17.798 28.007 -5.284 1.00 0.00 H new ATOM 0 HA HIS A 20 20.049 29.113 -4.066 1.00 0.00 H new ATOM 0 HB2 HIS A 20 18.551 29.915 -6.590 1.00 0.00 H new ATOM 0 HB3 HIS A 20 20.158 30.474 -6.172 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.299 26.896 -5.179 1.00 0.00 H new ATOM 0 HE1 HIS A 20 21.208 26.806 -9.266 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.271 25.409 -7.118 1.00 0.00 H new ATOM 306 N VAL A 21 17.392 31.090 -4.150 1.00 0.00 N ATOM 307 CA VAL A 21 16.811 32.317 -3.615 1.00 0.00 C ATOM 308 C VAL A 21 16.758 32.242 -2.090 1.00 0.00 C ATOM 309 O VAL A 21 17.130 33.196 -1.407 1.00 0.00 O ATOM 310 CB VAL A 21 15.399 32.521 -4.190 1.00 0.00 C ATOM 311 CG1 VAL A 21 14.809 33.833 -3.666 1.00 0.00 C ATOM 312 CG2 VAL A 21 15.461 32.572 -5.719 1.00 0.00 C ATOM 0 H VAL A 21 16.734 30.510 -4.671 1.00 0.00 H new ATOM 0 HA VAL A 21 17.432 33.165 -3.904 1.00 0.00 H new ATOM 0 HB VAL A 21 14.769 31.688 -3.879 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.809 33.972 -4.077 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.753 33.798 -2.578 1.00 0.00 H new ATOM 0 HG13 VAL A 21 15.445 34.665 -3.970 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.457 32.717 -6.119 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.098 33.400 -6.030 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.871 31.636 -6.098 1.00 0.00 H new ATOM 322 N ILE A 22 16.288 31.108 -1.555 1.00 0.00 N ATOM 323 CA ILE A 22 16.172 30.919 -0.114 1.00 0.00 C ATOM 324 C ILE A 22 17.546 31.077 0.543 1.00 0.00 C ATOM 325 O ILE A 22 17.656 31.667 1.621 1.00 0.00 O ATOM 326 CB ILE A 22 15.567 29.534 0.183 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.169 29.436 -0.454 1.00 0.00 C ATOM 328 CG2 ILE A 22 15.458 29.337 1.702 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.574 28.044 -0.226 1.00 0.00 C ATOM 0 H ILE A 22 15.982 30.307 -2.107 1.00 0.00 H new ATOM 0 HA ILE A 22 15.508 31.676 0.303 1.00 0.00 H new ATOM 0 HB ILE A 22 16.209 28.759 -0.236 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.513 30.193 -0.025 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.234 29.640 -1.523 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.030 28.357 1.912 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.450 29.403 2.150 1.00 0.00 H new ATOM 0 HG23 ILE A 22 14.817 30.111 2.124 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.586 27.992 -0.683 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.222 27.293 -0.677 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.490 27.855 0.844 1.00 0.00 H new ATOM 341 N ASN A 23 18.590 30.557 -0.108 1.00 0.00 N ATOM 342 CA ASN A 23 19.952 30.649 0.402 1.00 0.00 C ATOM 343 C ASN A 23 20.660 31.875 -0.190 1.00 0.00 C ATOM 344 O ASN A 23 21.881 31.969 -0.106 1.00 0.00 O ATOM 345 CB ASN A 23 20.708 29.363 0.049 1.00 0.00 C ATOM 346 CG ASN A 23 20.137 28.168 0.809 1.00 0.00 C ATOM 347 OD1 ASN A 23 20.614 27.834 1.889 1.00 0.00 O ATOM 348 ND2 ASN A 23 19.115 27.528 0.243 1.00 0.00 N ATOM 0 H ASN A 23 18.511 30.064 -0.998 1.00 0.00 H new ATOM 0 HA ASN A 23 19.930 30.765 1.486 1.00 0.00 H new ATOM 0 HB2 ASN A 23 20.643 29.181 -1.024 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.765 29.480 0.289 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.696 26.724 0.709 1.00 0.00 H new ATOM 0 HD22 ASN A 23 18.752 27.842 -0.657 1.00 0.00 H new ATOM 355 N LYS A 24 19.876 32.809 -0.783 1.00 0.00 N ATOM 356 CA LYS A 24 20.381 34.038 -1.414 1.00 0.00 C ATOM 357 C LYS A 24 21.789 33.839 -1.989 1.00 0.00 C ATOM 358 O LYS A 24 22.749 34.458 -1.529 1.00 0.00 O ATOM 359 CB LYS A 24 20.321 35.234 -0.433 1.00 0.00 C ATOM 360 CG LYS A 24 20.850 34.864 0.961 1.00 0.00 C ATOM 361 CD LYS A 24 19.688 34.398 1.850 1.00 0.00 C ATOM 362 CE LYS A 24 20.216 33.519 2.986 1.00 0.00 C ATOM 363 NZ LYS A 24 19.105 32.871 3.707 1.00 0.00 N ATOM 0 H LYS A 24 18.861 32.721 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 24 19.727 34.273 -2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.906 36.062 -0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 24 19.292 35.582 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.597 34.074 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 24 21.344 35.724 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.165 35.262 2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.965 33.841 1.254 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.886 32.759 2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.801 34.124 3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.487 32.178 4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.558 33.591 4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.485 32.387 3.027 1.00 0.00 H new ATOM 377 N THR A 25 21.894 32.974 -3.009 1.00 0.00 N ATOM 378 CA THR A 25 23.153 32.704 -3.688 1.00 0.00 C ATOM 379 C THR A 25 23.146 33.414 -5.041 1.00 0.00 C ATOM 380 O THR A 25 23.668 34.518 -5.170 1.00 0.00 O ATOM 381 CB THR A 25 23.335 31.189 -3.864 1.00 0.00 C ATOM 382 OG1 THR A 25 22.143 30.618 -4.368 1.00 0.00 O ATOM 383 CG2 THR A 25 23.675 30.539 -2.522 1.00 0.00 C ATOM 0 H THR A 25 21.104 32.446 -3.380 1.00 0.00 H new ATOM 0 HA THR A 25 23.988 33.078 -3.095 1.00 0.00 H new ATOM 0 HB THR A 25 24.151 31.015 -4.566 1.00 0.00 H new ATOM 0 HG1 THR A 25 22.265 29.652 -4.480 1.00 0.00 H new ATOM 0 HG21 THR A 25 23.802 29.465 -2.660 1.00 0.00 H new ATOM 0 HG22 THR A 25 24.600 30.967 -2.134 1.00 0.00 H new ATOM 0 HG23 THR A 25 22.866 30.721 -1.814 1.00 0.00 H new ATOM 391 N ARG A 26 22.543 32.771 -6.050 1.00 0.00 N ATOM 392 CA ARG A 26 22.445 33.331 -7.385 1.00 0.00 C ATOM 393 C ARG A 26 21.147 34.128 -7.494 1.00 0.00 C ATOM 394 O ARG A 26 20.069 33.547 -7.587 1.00 0.00 O ATOM 395 CB ARG A 26 22.488 32.192 -8.413 1.00 0.00 C ATOM 396 CG ARG A 26 22.405 32.745 -9.845 1.00 0.00 C ATOM 397 CD ARG A 26 23.636 33.603 -10.156 1.00 0.00 C ATOM 398 NE ARG A 26 23.744 33.869 -11.599 1.00 0.00 N ATOM 399 CZ ARG A 26 24.254 32.987 -12.480 1.00 0.00 C ATOM 400 NH1 ARG A 26 24.659 31.775 -12.072 1.00 0.00 N ATOM 401 NH2 ARG A 26 24.358 33.321 -13.774 1.00 0.00 N ATOM 0 H ARG A 26 22.114 31.851 -5.954 1.00 0.00 H new ATOM 0 HA ARG A 26 23.281 34.002 -7.583 1.00 0.00 H new ATOM 0 HB2 ARG A 26 23.409 31.621 -8.292 1.00 0.00 H new ATOM 0 HB3 ARG A 26 21.661 31.504 -8.235 1.00 0.00 H new ATOM 0 HG2 ARG A 26 22.338 31.922 -10.557 1.00 0.00 H new ATOM 0 HG3 ARG A 26 21.500 33.341 -9.960 1.00 0.00 H new ATOM 0 HD2 ARG A 26 23.573 34.546 -9.613 1.00 0.00 H new ATOM 0 HD3 ARG A 26 24.535 33.094 -9.808 1.00 0.00 H new ATOM 0 HE ARG A 26 23.415 34.768 -11.951 1.00 0.00 H new ATOM 0 HH11 ARG A 26 24.582 31.516 -11.089 1.00 0.00 H new ATOM 0 HH12 ARG A 26 25.044 31.113 -12.745 1.00 0.00 H new ATOM 0 HH21 ARG A 26 24.051 34.241 -14.089 1.00 0.00 H new ATOM 0 HH22 ARG A 26 24.744 32.655 -14.443 1.00 0.00 H new ATOM 415 N PHE A 27 21.257 35.459 -7.479 1.00 0.00 N ATOM 416 CA PHE A 27 20.098 36.333 -7.570 1.00 0.00 C ATOM 417 C PHE A 27 19.627 36.415 -9.022 1.00 0.00 C ATOM 418 O PHE A 27 20.205 37.150 -9.823 1.00 0.00 O ATOM 419 CB PHE A 27 20.475 37.719 -7.038 1.00 0.00 C ATOM 420 CG PHE A 27 19.358 38.736 -7.160 1.00 0.00 C ATOM 421 CD1 PHE A 27 18.114 38.490 -6.548 1.00 0.00 C ATOM 422 CD2 PHE A 27 19.562 39.926 -7.882 1.00 0.00 C ATOM 423 CE1 PHE A 27 17.081 39.433 -6.662 1.00 0.00 C ATOM 424 CE2 PHE A 27 18.526 40.868 -7.991 1.00 0.00 C ATOM 425 CZ PHE A 27 17.287 40.620 -7.380 1.00 0.00 C ATOM 0 H PHE A 27 22.147 35.952 -7.404 1.00 0.00 H new ATOM 0 HA PHE A 27 19.280 35.935 -6.969 1.00 0.00 H new ATOM 0 HB2 PHE A 27 20.764 37.632 -5.991 1.00 0.00 H new ATOM 0 HB3 PHE A 27 21.348 38.083 -7.580 1.00 0.00 H new ATOM 0 HD1 PHE A 27 17.955 37.578 -5.992 1.00 0.00 H new ATOM 0 HD2 PHE A 27 20.515 40.115 -8.353 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.125 39.244 -6.196 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.683 41.782 -8.544 1.00 0.00 H new ATOM 0 HZ PHE A 27 16.491 41.345 -7.463 1.00 0.00 H new ATOM 435 N VAL A 28 18.572 35.660 -9.359 1.00 0.00 N ATOM 436 CA VAL A 28 18.028 35.648 -10.712 1.00 0.00 C ATOM 437 C VAL A 28 16.996 36.776 -10.859 1.00 0.00 C ATOM 438 O VAL A 28 15.840 36.528 -11.201 1.00 0.00 O ATOM 439 CB VAL A 28 17.404 34.268 -11.008 1.00 0.00 C ATOM 440 CG1 VAL A 28 17.181 34.111 -12.518 1.00 0.00 C ATOM 441 CG2 VAL A 28 18.339 33.152 -10.527 1.00 0.00 C ATOM 0 H VAL A 28 18.081 35.050 -8.706 1.00 0.00 H new ATOM 0 HA VAL A 28 18.824 35.820 -11.437 1.00 0.00 H new ATOM 0 HB VAL A 28 16.451 34.198 -10.483 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.740 33.135 -12.721 1.00 0.00 H new ATOM 0 HG12 VAL A 28 16.508 34.893 -12.870 1.00 0.00 H new ATOM 0 HG13 VAL A 28 18.136 34.193 -13.037 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.889 32.183 -10.741 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.295 33.230 -11.045 1.00 0.00 H new ATOM 0 HG23 VAL A 28 18.499 33.249 -9.453 1.00 0.00 H new ATOM 451 N ALA A 29 17.434 38.019 -10.600 1.00 0.00 N ATOM 452 CA ALA A 29 16.589 39.206 -10.714 1.00 0.00 C ATOM 453 C ALA A 29 15.450 39.186 -9.686 1.00 0.00 C ATOM 454 O ALA A 29 15.284 38.222 -8.935 1.00 0.00 O ATOM 455 CB ALA A 29 16.034 39.313 -12.142 1.00 0.00 C ATOM 0 H ALA A 29 18.389 38.223 -10.305 1.00 0.00 H new ATOM 0 HA ALA A 29 17.200 40.084 -10.503 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.405 40.199 -12.222 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.860 39.389 -12.849 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.443 38.426 -12.370 1.00 0.00 H new ATOM 461 N GLU A 30 14.667 40.273 -9.662 1.00 0.00 N ATOM 462 CA GLU A 30 13.552 40.420 -8.736 1.00 0.00 C ATOM 463 C GLU A 30 12.427 39.450 -9.077 1.00 0.00 C ATOM 464 O GLU A 30 11.647 39.099 -8.208 1.00 0.00 O ATOM 465 CB GLU A 30 13.016 41.857 -8.806 1.00 0.00 C ATOM 466 CG GLU A 30 14.023 42.844 -8.202 1.00 0.00 C ATOM 467 CD GLU A 30 15.194 43.125 -9.147 1.00 0.00 C ATOM 468 OE1 GLU A 30 15.024 42.887 -10.364 1.00 0.00 O ATOM 469 OE2 GLU A 30 16.239 43.572 -8.630 1.00 0.00 O ATOM 0 H GLU A 30 14.794 41.070 -10.286 1.00 0.00 H new ATOM 0 HA GLU A 30 13.910 40.199 -7.730 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.815 42.125 -9.843 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.069 41.923 -8.270 1.00 0.00 H new ATOM 0 HG2 GLU A 30 13.516 43.780 -7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.404 42.443 -7.263 1.00 0.00 H new ATOM 476 N GLU A 31 12.334 39.035 -10.341 1.00 0.00 N ATOM 477 CA GLU A 31 11.265 38.160 -10.802 1.00 0.00 C ATOM 478 C GLU A 31 11.176 36.897 -9.948 1.00 0.00 C ATOM 479 O GLU A 31 10.147 36.636 -9.335 1.00 0.00 O ATOM 480 CB GLU A 31 11.508 37.813 -12.280 1.00 0.00 C ATOM 481 CG GLU A 31 10.344 36.978 -12.833 1.00 0.00 C ATOM 482 CD GLU A 31 9.034 37.763 -12.802 1.00 0.00 C ATOM 483 OE1 GLU A 31 9.034 38.889 -13.343 1.00 0.00 O ATOM 484 OE2 GLU A 31 8.059 37.219 -12.238 1.00 0.00 O ATOM 0 H GLU A 31 12.998 39.297 -11.070 1.00 0.00 H new ATOM 0 HA GLU A 31 10.311 38.677 -10.704 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.616 38.728 -12.862 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.441 37.259 -12.381 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.565 36.675 -13.857 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.238 36.065 -12.247 1.00 0.00 H new ATOM 491 N THR A 32 12.246 36.104 -9.906 1.00 0.00 N ATOM 492 CA THR A 32 12.236 34.865 -9.142 1.00 0.00 C ATOM 493 C THR A 32 12.016 35.166 -7.662 1.00 0.00 C ATOM 494 O THR A 32 11.227 34.499 -7.006 1.00 0.00 O ATOM 495 CB THR A 32 13.553 34.114 -9.355 1.00 0.00 C ATOM 496 OG1 THR A 32 14.638 34.939 -8.994 1.00 0.00 O ATOM 497 CG2 THR A 32 13.684 33.708 -10.826 1.00 0.00 C ATOM 0 H THR A 32 13.123 36.298 -10.389 1.00 0.00 H new ATOM 0 HA THR A 32 11.418 34.234 -9.488 1.00 0.00 H new ATOM 0 HB THR A 32 13.559 33.220 -8.732 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.901 35.488 -9.762 1.00 0.00 H new ATOM 0 HG21 THR A 32 14.623 33.174 -10.974 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.851 33.061 -11.100 1.00 0.00 H new ATOM 0 HG23 THR A 32 13.672 34.600 -11.452 1.00 0.00 H new ATOM 505 N ARG A 33 12.721 36.173 -7.145 1.00 0.00 N ATOM 506 CA ARG A 33 12.638 36.542 -5.743 1.00 0.00 C ATOM 507 C ARG A 33 11.193 36.854 -5.334 1.00 0.00 C ATOM 508 O ARG A 33 10.651 36.210 -4.437 1.00 0.00 O ATOM 509 CB ARG A 33 13.545 37.757 -5.502 1.00 0.00 C ATOM 510 CG ARG A 33 13.501 38.165 -4.023 1.00 0.00 C ATOM 511 CD ARG A 33 14.314 39.448 -3.808 1.00 0.00 C ATOM 512 NE ARG A 33 13.827 40.544 -4.661 1.00 0.00 N ATOM 513 CZ ARG A 33 12.670 41.201 -4.440 1.00 0.00 C ATOM 514 NH1 ARG A 33 11.914 40.900 -3.376 1.00 0.00 N ATOM 515 NH2 ARG A 33 12.276 42.160 -5.285 1.00 0.00 N ATOM 0 H ARG A 33 13.362 36.750 -7.689 1.00 0.00 H new ATOM 0 HA ARG A 33 12.971 35.704 -5.130 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.569 37.519 -5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.223 38.590 -6.127 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.468 38.323 -3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.902 37.363 -3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.255 39.746 -2.761 1.00 0.00 H new ATOM 0 HD3 ARG A 33 15.364 39.255 -4.026 1.00 0.00 H new ATOM 0 HE ARG A 33 14.395 40.821 -5.462 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.212 40.171 -2.728 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.040 41.400 -3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.850 42.393 -6.095 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.401 42.658 -5.119 1.00 0.00 H new ATOM 529 N ASN A 34 10.585 37.853 -5.976 1.00 0.00 N ATOM 530 CA ASN A 34 9.255 38.310 -5.610 1.00 0.00 C ATOM 531 C ASN A 34 8.202 37.237 -5.908 1.00 0.00 C ATOM 532 O ASN A 34 7.283 37.049 -5.111 1.00 0.00 O ATOM 533 CB ASN A 34 8.961 39.647 -6.325 1.00 0.00 C ATOM 534 CG ASN A 34 8.255 39.456 -7.662 1.00 0.00 C ATOM 535 OD1 ASN A 34 8.802 38.859 -8.577 1.00 0.00 O ATOM 536 ND2 ASN A 34 7.035 39.976 -7.774 1.00 0.00 N ATOM 0 H ASN A 34 11.001 38.360 -6.757 1.00 0.00 H new ATOM 0 HA ASN A 34 9.210 38.486 -4.535 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.344 40.272 -5.679 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.897 40.182 -6.486 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.520 39.884 -8.649 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.615 40.467 -6.984 1.00 0.00 H new ATOM 543 N ALA A 35 8.328 36.534 -7.039 1.00 0.00 N ATOM 544 CA ALA A 35 7.374 35.497 -7.410 1.00 0.00 C ATOM 545 C ALA A 35 7.388 34.365 -6.379 1.00 0.00 C ATOM 546 O ALA A 35 6.332 33.892 -5.964 1.00 0.00 O ATOM 547 CB ALA A 35 7.719 34.959 -8.798 1.00 0.00 C ATOM 0 H ALA A 35 9.084 36.669 -7.710 1.00 0.00 H new ATOM 0 HA ALA A 35 6.372 35.925 -7.432 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.005 34.183 -9.075 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.673 35.770 -9.524 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.725 34.539 -8.786 1.00 0.00 H new ATOM 553 N VAL A 36 8.586 33.930 -5.975 1.00 0.00 N ATOM 554 CA VAL A 36 8.737 32.842 -5.018 1.00 0.00 C ATOM 555 C VAL A 36 8.078 33.200 -3.687 1.00 0.00 C ATOM 556 O VAL A 36 7.206 32.474 -3.219 1.00 0.00 O ATOM 557 CB VAL A 36 10.233 32.534 -4.842 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.469 31.721 -3.566 1.00 0.00 C ATOM 559 CG2 VAL A 36 10.723 31.730 -6.047 1.00 0.00 C ATOM 0 H VAL A 36 9.469 34.322 -6.302 1.00 0.00 H new ATOM 0 HA VAL A 36 8.236 31.950 -5.394 1.00 0.00 H new ATOM 0 HB VAL A 36 10.780 33.474 -4.766 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.534 31.513 -3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.122 32.289 -2.703 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.920 30.781 -3.627 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.784 31.508 -5.929 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.162 30.798 -6.115 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.573 32.311 -6.957 1.00 0.00 H new ATOM 569 N TRP A 37 8.497 34.314 -3.073 1.00 0.00 N ATOM 570 CA TRP A 37 7.961 34.722 -1.781 1.00 0.00 C ATOM 571 C TRP A 37 6.450 34.951 -1.868 1.00 0.00 C ATOM 572 O TRP A 37 5.721 34.614 -0.934 1.00 0.00 O ATOM 573 CB TRP A 37 8.682 35.983 -1.297 1.00 0.00 C ATOM 574 CG TRP A 37 10.163 35.823 -1.112 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.101 36.664 -1.578 1.00 0.00 C ATOM 576 CD2 TRP A 37 10.905 34.766 -0.419 1.00 0.00 C ATOM 577 NE1 TRP A 37 12.363 36.230 -1.249 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.305 35.052 -0.529 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.551 33.592 0.294 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.287 34.224 0.024 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.541 32.756 0.851 1.00 0.00 C ATOM 582 CH2 TRP A 37 12.901 33.072 0.714 1.00 0.00 C ATOM 0 H TRP A 37 9.204 34.943 -3.454 1.00 0.00 H new ATOM 0 HA TRP A 37 8.132 33.924 -1.059 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.503 36.785 -2.013 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.242 36.296 -0.350 1.00 0.00 H new ATOM 0 HD1 TRP A 37 10.891 37.563 -2.138 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.225 36.712 -1.502 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.509 33.335 0.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.333 34.472 -0.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.250 31.865 1.387 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.651 32.424 1.143 1.00 0.00 H new ATOM 593 N ALA A 38 5.978 35.517 -2.983 1.00 0.00 N ATOM 594 CA ALA A 38 4.558 35.778 -3.162 1.00 0.00 C ATOM 595 C ALA A 38 3.788 34.457 -3.168 1.00 0.00 C ATOM 596 O ALA A 38 2.832 34.289 -2.414 1.00 0.00 O ATOM 597 CB ALA A 38 4.335 36.543 -4.466 1.00 0.00 C ATOM 0 H ALA A 38 6.562 35.800 -3.770 1.00 0.00 H new ATOM 0 HA ALA A 38 4.191 36.388 -2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.270 36.737 -4.597 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.874 37.490 -4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.701 35.949 -5.303 1.00 0.00 H new ATOM 603 N ALA A 39 4.209 33.523 -4.028 1.00 0.00 N ATOM 604 CA ALA A 39 3.557 32.229 -4.151 1.00 0.00 C ATOM 605 C ALA A 39 3.605 31.472 -2.821 1.00 0.00 C ATOM 606 O ALA A 39 2.628 30.834 -2.439 1.00 0.00 O ATOM 607 CB ALA A 39 4.244 31.429 -5.256 1.00 0.00 C ATOM 0 H ALA A 39 5.007 33.648 -4.651 1.00 0.00 H new ATOM 0 HA ALA A 39 2.508 32.374 -4.410 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.761 30.457 -5.355 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.167 31.970 -6.199 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.295 31.288 -5.004 1.00 0.00 H new ATOM 613 N ILE A 40 4.742 31.542 -2.117 1.00 0.00 N ATOM 614 CA ILE A 40 4.907 30.864 -0.839 1.00 0.00 C ATOM 615 C ILE A 40 3.865 31.361 0.161 1.00 0.00 C ATOM 616 O ILE A 40 3.262 30.563 0.877 1.00 0.00 O ATOM 617 CB ILE A 40 6.331 31.104 -0.310 1.00 0.00 C ATOM 618 CG1 ILE A 40 7.289 30.107 -0.973 1.00 0.00 C ATOM 619 CG2 ILE A 40 6.363 30.921 1.215 1.00 0.00 C ATOM 620 CD1 ILE A 40 8.732 30.584 -0.808 1.00 0.00 C ATOM 0 H ILE A 40 5.563 32.067 -2.420 1.00 0.00 H new ATOM 0 HA ILE A 40 4.760 29.793 -0.976 1.00 0.00 H new ATOM 0 HB ILE A 40 6.639 32.122 -0.548 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.169 29.121 -0.524 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.049 30.007 -2.031 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.375 31.093 1.581 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.683 31.634 1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.054 29.906 1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.407 29.871 -1.281 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.848 31.561 -1.278 1.00 0.00 H new ATOM 0 HD13 ILE A 40 8.971 30.661 0.253 1.00 0.00 H new ATOM 632 N LYS A 41 3.661 32.677 0.219 1.00 0.00 N ATOM 633 CA LYS A 41 2.721 33.269 1.148 1.00 0.00 C ATOM 634 C LYS A 41 1.302 32.923 0.719 1.00 0.00 C ATOM 635 O LYS A 41 0.429 32.725 1.562 1.00 0.00 O ATOM 636 CB LYS A 41 2.941 34.789 1.173 1.00 0.00 C ATOM 637 CG LYS A 41 1.895 35.486 2.062 1.00 0.00 C ATOM 638 CD LYS A 41 2.008 34.991 3.509 1.00 0.00 C ATOM 639 CE LYS A 41 1.118 35.849 4.412 1.00 0.00 C ATOM 640 NZ LYS A 41 1.184 35.392 5.812 1.00 0.00 N ATOM 0 H LYS A 41 4.143 33.352 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 41 2.876 32.877 2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.942 35.009 1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.883 35.185 0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.041 36.566 2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.894 35.287 1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.707 33.945 3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.044 35.045 3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.431 36.891 4.351 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.087 35.805 4.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.572 35.991 6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.863 34.405 5.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.164 35.458 6.153 1.00 0.00 H new ATOM 654 N GLU A 42 1.075 32.858 -0.596 1.00 0.00 N ATOM 655 CA GLU A 42 -0.234 32.582 -1.137 1.00 0.00 C ATOM 656 C GLU A 42 -0.679 31.151 -0.801 1.00 0.00 C ATOM 657 O GLU A 42 -1.768 30.949 -0.273 1.00 0.00 O ATOM 658 CB GLU A 42 -0.204 32.803 -2.658 1.00 0.00 C ATOM 659 CG GLU A 42 -1.629 32.803 -3.223 1.00 0.00 C ATOM 660 CD GLU A 42 -2.402 34.034 -2.764 1.00 0.00 C ATOM 661 OE1 GLU A 42 -2.022 35.139 -3.208 1.00 0.00 O ATOM 662 OE2 GLU A 42 -3.354 33.848 -1.979 1.00 0.00 O ATOM 0 H GLU A 42 1.798 32.996 -1.302 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.958 33.261 -0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.285 33.750 -2.885 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.384 32.019 -3.135 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.592 32.779 -4.312 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.151 31.902 -2.902 1.00 0.00 H new ATOM 669 N LEU A 43 0.161 30.160 -1.122 1.00 0.00 N ATOM 670 CA LEU A 43 -0.170 28.752 -0.904 1.00 0.00 C ATOM 671 C LEU A 43 0.094 28.336 0.548 1.00 0.00 C ATOM 672 O LEU A 43 -0.459 27.335 1.004 1.00 0.00 O ATOM 673 CB LEU A 43 0.668 27.883 -1.857 1.00 0.00 C ATOM 674 CG LEU A 43 -0.053 27.708 -3.204 1.00 0.00 C ATOM 675 CD1 LEU A 43 -0.162 29.052 -3.931 1.00 0.00 C ATOM 676 CD2 LEU A 43 0.739 26.728 -4.072 1.00 0.00 C ATOM 0 H LEU A 43 1.081 30.312 -1.536 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.232 28.610 -1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.642 28.345 -2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.848 26.908 -1.405 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.057 27.324 -3.022 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.675 28.910 -4.882 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.725 29.754 -3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.837 29.449 -4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.233 26.599 -5.029 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.742 27.120 -4.241 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.807 25.766 -3.565 1.00 0.00 H new ATOM 688 N HIS A 44 0.946 29.091 1.260 1.00 0.00 N ATOM 689 CA HIS A 44 1.340 28.777 2.636 1.00 0.00 C ATOM 690 C HIS A 44 2.262 27.558 2.614 1.00 0.00 C ATOM 691 O HIS A 44 1.830 26.450 2.311 1.00 0.00 O ATOM 692 CB HIS A 44 0.129 28.515 3.540 1.00 0.00 C ATOM 693 CG HIS A 44 -1.081 29.359 3.217 1.00 0.00 C ATOM 694 ND1 HIS A 44 -1.000 30.695 2.838 1.00 0.00 N ATOM 695 CD2 HIS A 44 -2.424 29.075 3.213 1.00 0.00 C ATOM 696 CE1 HIS A 44 -2.264 31.121 2.639 1.00 0.00 C ATOM 697 NE2 HIS A 44 -3.182 30.178 2.853 1.00 0.00 N ATOM 0 H HIS A 44 1.380 29.938 0.893 1.00 0.00 H new ATOM 0 HA HIS A 44 1.861 29.639 3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.146 27.463 3.464 1.00 0.00 H new ATOM 0 HB3 HIS A 44 0.417 28.695 4.576 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -0.149 31.246 2.731 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.839 28.109 3.460 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.509 32.128 2.336 1.00 0.00 H new ATOM 705 N TYR A 45 3.532 27.776 2.923 1.00 0.00 N ATOM 706 CA TYR A 45 4.547 26.732 2.875 1.00 0.00 C ATOM 707 C TYR A 45 4.886 26.254 4.286 1.00 0.00 C ATOM 708 O TYR A 45 5.538 26.973 5.040 1.00 0.00 O ATOM 709 CB TYR A 45 5.792 27.313 2.184 1.00 0.00 C ATOM 710 CG TYR A 45 6.966 26.356 2.017 1.00 0.00 C ATOM 711 CD1 TYR A 45 6.826 24.969 2.241 1.00 0.00 C ATOM 712 CD2 TYR A 45 8.213 26.872 1.620 1.00 0.00 C ATOM 713 CE1 TYR A 45 7.926 24.115 2.072 1.00 0.00 C ATOM 714 CE2 TYR A 45 9.311 26.015 1.449 1.00 0.00 C ATOM 715 CZ TYR A 45 9.170 24.637 1.677 1.00 0.00 C ATOM 716 OH TYR A 45 10.237 23.805 1.510 1.00 0.00 O ATOM 0 H TYR A 45 3.890 28.685 3.215 1.00 0.00 H new ATOM 0 HA TYR A 45 4.178 25.871 2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.501 27.676 1.198 1.00 0.00 H new ATOM 0 HB3 TYR A 45 6.131 28.177 2.755 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.871 24.565 2.543 1.00 0.00 H new ATOM 0 HD2 TYR A 45 8.326 27.932 1.446 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.817 23.055 2.246 1.00 0.00 H new ATOM 0 HE2 TYR A 45 10.266 26.416 1.142 1.00 0.00 H new ATOM 0 HH TYR A 45 11.019 24.327 1.234 1.00 0.00 H new