USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 27:sc= 0.0652 USER MOD Single : A 16 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-9.1!) USER MOD Single : A 21 GLN : amide:sc= -6.21! C(o=-6.2!,f=-10!) USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -5.94! (180deg=-9.31!) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= 2.03 (180deg=1.33) USER MOD Single : A 29 HIS : no HE2:sc= -3.63! C(o=-3.6!,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 2 24.154 -2.730 8.035 1.00 0.00 N ATOM 19 CA GLU A 2 23.915 -3.275 9.363 1.00 0.00 C ATOM 20 C GLU A 2 22.901 -4.409 9.354 1.00 0.00 C ATOM 21 O GLU A 2 22.552 -4.933 8.297 1.00 0.00 O ATOM 22 CB GLU A 2 23.515 -2.154 10.342 1.00 0.00 C ATOM 23 CG GLU A 2 22.306 -1.320 9.853 1.00 0.00 C ATOM 24 CD GLU A 2 21.016 -2.136 9.714 1.00 0.00 C ATOM 25 OE1 GLU A 2 20.974 -3.041 8.907 1.00 0.00 O ATOM 26 OE2 GLU A 2 20.077 -1.829 10.431 1.00 0.00 O ATOM 0 HA GLU A 2 24.851 -3.713 9.711 1.00 0.00 H new ATOM 0 HB2 GLU A 2 23.277 -2.594 11.310 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.367 -1.492 10.494 1.00 0.00 H new ATOM 0 HG2 GLU A 2 22.134 -0.500 10.551 1.00 0.00 H new ATOM 0 HG3 GLU A 2 22.549 -0.873 8.889 1.00 0.00 H new ATOM 33 N ILE A 3 26.123 -0.180 6.375 1.00 0.00 N ATOM 34 CA ILE A 3 25.345 -1.411 6.388 1.00 0.00 C ATOM 35 C ILE A 3 25.192 -1.932 7.810 1.00 0.00 C ATOM 36 O ILE A 3 25.980 -1.602 8.695 1.00 0.00 O ATOM 37 CB ILE A 3 25.979 -2.463 5.446 1.00 0.00 C ATOM 38 CG1 ILE A 3 27.453 -2.772 5.799 1.00 0.00 C ATOM 39 CG2 ILE A 3 25.925 -1.958 4.002 1.00 0.00 C ATOM 40 CD1 ILE A 3 27.598 -3.413 7.185 1.00 0.00 C ATOM 0 HA ILE A 3 24.344 -1.201 6.012 1.00 0.00 H new ATOM 0 HB ILE A 3 25.403 -3.381 5.567 1.00 0.00 H new ATOM 0 HG12 ILE A 3 27.872 -3.440 5.047 1.00 0.00 H new ATOM 0 HG13 ILE A 3 28.033 -1.850 5.765 1.00 0.00 H new ATOM 0 HG21 ILE A 3 26.372 -2.700 3.340 1.00 0.00 H new ATOM 0 HG22 ILE A 3 24.887 -1.792 3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 3 26.478 -1.022 3.923 1.00 0.00 H new ATOM 0 HD11 ILE A 3 28.651 -3.611 7.386 1.00 0.00 H new ATOM 0 HD12 ILE A 3 27.205 -2.735 7.942 1.00 0.00 H new ATOM 0 HD13 ILE A 3 27.041 -4.350 7.213 1.00 0.00 H new ATOM 52 N ARG A 4 26.425 2.929 4.492 1.00 0.00 N ATOM 53 CA ARG A 4 26.788 2.001 5.556 1.00 0.00 C ATOM 54 C ARG A 4 25.922 0.754 5.456 1.00 0.00 C ATOM 55 O ARG A 4 25.078 0.646 4.567 1.00 0.00 O ATOM 56 CB ARG A 4 26.576 2.659 6.920 1.00 0.00 C ATOM 57 CG ARG A 4 27.459 3.901 7.034 1.00 0.00 C ATOM 58 CD ARG A 4 27.247 4.551 8.401 1.00 0.00 C ATOM 59 NE ARG A 4 28.069 5.746 8.521 1.00 0.00 N ATOM 60 CZ ARG A 4 28.056 6.481 9.628 1.00 0.00 C ATOM 61 NH1 ARG A 4 28.798 7.551 9.713 1.00 0.00 N ATOM 62 NH2 ARG A 4 27.299 6.132 10.633 1.00 0.00 N ATOM 0 HA ARG A 4 27.838 1.730 5.450 1.00 0.00 H new ATOM 0 HB2 ARG A 4 25.528 2.933 7.044 1.00 0.00 H new ATOM 0 HB3 ARG A 4 26.817 1.955 7.716 1.00 0.00 H new ATOM 0 HG2 ARG A 4 28.507 3.629 6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 4 27.215 4.608 6.241 1.00 0.00 H new ATOM 0 HD2 ARG A 4 26.196 4.809 8.530 1.00 0.00 H new ATOM 0 HD3 ARG A 4 27.501 3.845 9.191 1.00 0.00 H new ATOM 0 HE ARG A 4 28.665 6.024 7.742 1.00 0.00 H new ATOM 0 HH11 ARG A 4 29.390 7.825 8.929 1.00 0.00 H new ATOM 0 HH12 ARG A 4 28.786 8.114 10.564 1.00 0.00 H new ATOM 0 HH21 ARG A 4 26.718 5.296 10.568 1.00 0.00 H new ATOM 0 HH22 ARG A 4 27.288 6.695 11.483 1.00 0.00 H new ATOM 76 N VAL A 5 27.694 5.631 2.413 1.00 0.00 N ATOM 77 CA VAL A 5 26.775 4.542 2.740 1.00 0.00 C ATOM 78 C VAL A 5 27.333 3.638 3.828 1.00 0.00 C ATOM 79 O VAL A 5 28.543 3.574 4.052 1.00 0.00 O ATOM 80 CB VAL A 5 26.475 3.714 1.487 1.00 0.00 C ATOM 81 CG1 VAL A 5 25.795 4.603 0.441 1.00 0.00 C ATOM 82 CG2 VAL A 5 27.782 3.157 0.903 1.00 0.00 C ATOM 0 HA VAL A 5 25.855 4.991 3.115 1.00 0.00 H new ATOM 0 HB VAL A 5 25.817 2.887 1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 5 25.581 4.016 -0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 5 24.864 4.997 0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 5 26.456 5.430 0.181 1.00 0.00 H new ATOM 0 HG21 VAL A 5 27.561 2.569 0.012 1.00 0.00 H new ATOM 0 HG22 VAL A 5 28.443 3.982 0.638 1.00 0.00 H new ATOM 0 HG23 VAL A 5 28.271 2.524 1.644 1.00 0.00 H new ATOM 112 N GLY A 7 26.738 8.898 3.877 1.00 0.00 N ATOM 113 CA GLY A 7 25.753 9.706 4.605 1.00 0.00 C ATOM 114 C GLY A 7 24.482 8.938 4.960 1.00 0.00 C ATOM 115 O GLY A 7 23.840 9.229 5.970 1.00 0.00 O ATOM 0 HA2 GLY A 7 26.209 10.083 5.521 1.00 0.00 H new ATOM 0 HA3 GLY A 7 25.488 10.573 4.001 1.00 0.00 H new ATOM 119 N VAL A 8 24.112 7.975 4.132 1.00 0.00 N ATOM 120 CA VAL A 8 22.890 7.184 4.371 1.00 0.00 C ATOM 121 C VAL A 8 23.225 5.788 4.898 1.00 0.00 C ATOM 122 O VAL A 8 24.346 5.314 4.756 1.00 0.00 O ATOM 123 CB VAL A 8 22.074 7.077 3.075 1.00 0.00 C ATOM 124 CG1 VAL A 8 22.908 6.410 1.980 1.00 0.00 C ATOM 125 CG2 VAL A 8 20.820 6.236 3.334 1.00 0.00 C ATOM 0 H VAL A 8 24.628 7.714 3.291 1.00 0.00 H new ATOM 0 HA VAL A 8 22.298 7.696 5.130 1.00 0.00 H new ATOM 0 HB VAL A 8 21.792 8.078 2.750 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.319 6.340 1.066 1.00 0.00 H new ATOM 0 HG12 VAL A 8 23.802 7.004 1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.199 5.410 2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.238 6.158 2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.112 5.239 3.664 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.216 6.712 4.107 1.00 0.00 H new ATOM 135 N THR A 9 22.243 5.142 5.531 1.00 0.00 N ATOM 136 CA THR A 9 22.431 3.806 6.098 1.00 0.00 C ATOM 137 C THR A 9 21.483 2.803 5.443 1.00 0.00 C ATOM 138 O THR A 9 20.280 3.039 5.356 1.00 0.00 O ATOM 139 CB THR A 9 22.156 3.857 7.598 1.00 0.00 C ATOM 140 OG1 THR A 9 23.060 4.764 8.213 1.00 0.00 O ATOM 141 CG2 THR A 9 22.338 2.467 8.192 1.00 0.00 C ATOM 0 H THR A 9 21.307 5.525 5.664 1.00 0.00 H new ATOM 0 HA THR A 9 23.457 3.486 5.914 1.00 0.00 H new ATOM 0 HB THR A 9 21.134 4.193 7.773 1.00 0.00 H new ATOM 0 HG1 THR A 9 22.883 4.799 9.176 1.00 0.00 H new ATOM 0 HG21 THR A 9 22.142 2.501 9.264 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.642 1.775 7.718 1.00 0.00 H new ATOM 0 HG23 THR A 9 23.360 2.129 8.020 1.00 0.00 H new ATOM 149 N ILE A 10 22.039 1.678 4.977 1.00 0.00 N ATOM 150 CA ILE A 10 21.239 0.636 4.322 1.00 0.00 C ATOM 151 C ILE A 10 21.014 -0.564 5.244 1.00 0.00 C ATOM 152 O ILE A 10 21.965 -1.176 5.755 1.00 0.00 O ATOM 153 CB ILE A 10 21.920 0.153 3.030 1.00 0.00 C ATOM 154 CG1 ILE A 10 22.071 1.306 2.020 1.00 0.00 C ATOM 155 CG2 ILE A 10 21.080 -0.958 2.397 1.00 0.00 C ATOM 156 CD1 ILE A 10 22.959 2.425 2.574 1.00 0.00 C ATOM 0 H ILE A 10 23.035 1.467 5.041 1.00 0.00 H new ATOM 0 HA ILE A 10 20.274 1.082 4.082 1.00 0.00 H new ATOM 0 HB ILE A 10 22.912 -0.220 3.285 1.00 0.00 H new ATOM 0 HG12 ILE A 10 22.500 0.925 1.093 1.00 0.00 H new ATOM 0 HG13 ILE A 10 21.088 1.708 1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 10 21.561 -1.301 1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 10 20.992 -1.791 3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 10 20.087 -0.575 2.163 1.00 0.00 H new ATOM 0 HD11 ILE A 10 23.044 3.222 1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 10 22.516 2.822 3.487 1.00 0.00 H new ATOM 0 HD13 ILE A 10 23.950 2.028 2.794 1.00 0.00 H new ATOM 168 N ARG A 11 19.739 -0.898 5.439 1.00 0.00 N ATOM 169 CA ARG A 11 19.357 -2.018 6.272 1.00 0.00 C ATOM 170 C ARG A 11 19.765 -3.337 5.621 1.00 0.00 C ATOM 171 O ARG A 11 20.203 -3.360 4.472 1.00 0.00 O ATOM 172 CB ARG A 11 17.847 -1.980 6.489 1.00 0.00 C ATOM 173 CG ARG A 11 17.142 -2.057 5.134 1.00 0.00 C ATOM 174 CD ARG A 11 15.635 -1.994 5.348 1.00 0.00 C ATOM 175 NE ARG A 11 15.188 -3.114 6.160 1.00 0.00 N ATOM 176 CZ ARG A 11 13.914 -3.233 6.491 1.00 0.00 C ATOM 177 NH1 ARG A 11 13.511 -4.254 7.196 1.00 0.00 N ATOM 178 NH2 ARG A 11 13.070 -2.315 6.116 1.00 0.00 N ATOM 0 H ARG A 11 18.953 -0.398 5.023 1.00 0.00 H new ATOM 0 HA ARG A 11 19.868 -1.945 7.232 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.537 -2.812 7.121 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.565 -1.064 7.008 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.465 -1.235 4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.410 -2.982 4.623 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.370 -1.056 5.835 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.124 -2.009 4.385 1.00 0.00 H new ATOM 0 HE ARG A 11 15.861 -3.812 6.476 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.180 -4.964 7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.527 -4.342 7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.395 -1.515 5.573 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.084 -2.396 6.365 1.00 0.00 H new ATOM 192 N MET A 12 19.625 -4.434 6.360 1.00 0.00 N ATOM 193 CA MET A 12 19.991 -5.743 5.829 1.00 0.00 C ATOM 194 C MET A 12 18.959 -6.177 4.793 1.00 0.00 C ATOM 195 O MET A 12 17.882 -6.665 5.134 1.00 0.00 O ATOM 196 CB MET A 12 20.075 -6.752 6.994 1.00 0.00 C ATOM 197 CG MET A 12 20.539 -8.150 6.526 1.00 0.00 C ATOM 198 SD MET A 12 19.342 -8.913 5.397 1.00 0.00 S ATOM 199 CE MET A 12 20.239 -10.460 5.118 1.00 0.00 C ATOM 0 H MET A 12 19.266 -4.444 7.315 1.00 0.00 H new ATOM 0 HA MET A 12 20.964 -5.697 5.339 1.00 0.00 H new ATOM 0 HB2 MET A 12 20.766 -6.376 7.748 1.00 0.00 H new ATOM 0 HB3 MET A 12 19.098 -6.836 7.470 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.505 -8.065 6.028 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.683 -8.795 7.393 1.00 0.00 H new ATOM 0 HE1 MET A 12 19.670 -11.093 4.438 1.00 0.00 H new ATOM 0 HE2 MET A 12 21.213 -10.242 4.681 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.375 -10.978 6.067 1.00 0.00 H new ATOM 209 N ARG A 13 19.309 -6.002 3.522 1.00 0.00 N ATOM 210 CA ARG A 13 18.428 -6.384 2.424 1.00 0.00 C ATOM 211 C ARG A 13 19.151 -6.236 1.085 1.00 0.00 C ATOM 212 O ARG A 13 19.629 -5.153 0.747 1.00 0.00 O ATOM 213 CB ARG A 13 17.162 -5.512 2.439 1.00 0.00 C ATOM 214 CG ARG A 13 16.215 -5.817 1.252 1.00 0.00 C ATOM 215 CD ARG A 13 15.688 -7.266 1.279 1.00 0.00 C ATOM 216 NE ARG A 13 14.750 -7.494 0.180 1.00 0.00 N ATOM 217 CZ ARG A 13 14.182 -8.681 0.000 1.00 0.00 C ATOM 218 NH1 ARG A 13 13.342 -8.859 -0.983 1.00 0.00 N ATOM 219 NH2 ARG A 13 14.466 -9.670 0.802 1.00 0.00 N ATOM 0 H ARG A 13 20.198 -5.598 3.227 1.00 0.00 H new ATOM 0 HA ARG A 13 18.142 -7.428 2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.627 -5.670 3.376 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.449 -4.461 2.409 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.372 -5.126 1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.743 -5.643 0.315 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.522 -7.963 1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.195 -7.462 2.231 1.00 0.00 H new ATOM 0 HE ARG A 13 14.529 -6.730 -0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.122 -8.087 -1.612 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.905 -9.770 -1.122 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.125 -9.532 1.568 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.029 -10.581 0.663 1.00 0.00 H new ATOM 243 N SER A 15 20.148 -8.770 -2.872 1.00 0.00 N ATOM 244 CA SER A 15 20.285 -10.057 -3.527 1.00 0.00 C ATOM 245 C SER A 15 21.726 -10.508 -3.405 1.00 0.00 C ATOM 246 O SER A 15 22.616 -9.963 -4.059 1.00 0.00 O ATOM 247 CB SER A 15 19.905 -9.965 -4.998 1.00 0.00 C ATOM 248 OG SER A 15 18.553 -9.542 -5.111 1.00 0.00 O ATOM 0 HA SER A 15 19.616 -10.773 -3.049 1.00 0.00 H new ATOM 0 HB2 SER A 15 20.561 -9.262 -5.511 1.00 0.00 H new ATOM 0 HB3 SER A 15 20.036 -10.934 -5.480 1.00 0.00 H new ATOM 0 HG SER A 15 18.307 -9.017 -4.321 1.00 0.00 H new ATOM 254 N HIS A 16 21.942 -11.495 -2.550 1.00 0.00 N ATOM 255 CA HIS A 16 23.279 -12.031 -2.294 1.00 0.00 C ATOM 256 C HIS A 16 24.348 -10.939 -2.387 1.00 0.00 C ATOM 257 O HIS A 16 25.502 -11.223 -2.708 1.00 0.00 O ATOM 258 CB HIS A 16 23.615 -13.167 -3.271 1.00 0.00 C ATOM 259 CG HIS A 16 23.586 -12.671 -4.694 1.00 0.00 C ATOM 260 ND1 HIS A 16 22.434 -12.183 -5.292 1.00 0.00 N ATOM 261 CD2 HIS A 16 24.567 -12.584 -5.651 1.00 0.00 C ATOM 262 CE1 HIS A 16 22.748 -11.828 -6.551 1.00 0.00 C ATOM 263 NE2 HIS A 16 24.036 -12.053 -6.822 1.00 0.00 N ATOM 0 H HIS A 16 21.202 -11.949 -2.014 1.00 0.00 H new ATOM 0 HA HIS A 16 23.275 -12.427 -1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 16 24.601 -13.571 -3.041 1.00 0.00 H new ATOM 0 HB3 HIS A 16 22.900 -13.981 -3.150 1.00 0.00 H new ATOM 0 HD2 HIS A 16 25.596 -12.883 -5.515 1.00 0.00 H new ATOM 0 HE1 HIS A 16 22.044 -11.412 -7.257 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.525 -11.874 -7.699 1.00 0.00 H new ATOM 281 N PHE A 18 24.972 -6.161 -1.984 1.00 0.00 N ATOM 282 CA PHE A 18 24.412 -4.802 -1.989 1.00 0.00 C ATOM 283 C PHE A 18 25.139 -3.931 -3.007 1.00 0.00 C ATOM 284 O PHE A 18 26.344 -4.070 -3.216 1.00 0.00 O ATOM 285 CB PHE A 18 24.534 -4.128 -0.619 1.00 0.00 C ATOM 286 CG PHE A 18 23.722 -4.854 0.434 1.00 0.00 C ATOM 287 CD1 PHE A 18 24.039 -6.165 0.798 1.00 0.00 C ATOM 288 CD2 PHE A 18 22.643 -4.205 1.050 1.00 0.00 C ATOM 289 CE1 PHE A 18 23.284 -6.825 1.771 1.00 0.00 C ATOM 290 CE2 PHE A 18 21.891 -4.863 2.021 1.00 0.00 C ATOM 291 CZ PHE A 18 22.212 -6.172 2.383 1.00 0.00 C ATOM 0 HA PHE A 18 23.358 -4.900 -2.248 1.00 0.00 H new ATOM 0 HB2 PHE A 18 25.581 -4.102 -0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 18 24.197 -3.094 -0.690 1.00 0.00 H new ATOM 0 HD1 PHE A 18 24.869 -6.669 0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 18 22.394 -3.192 0.771 1.00 0.00 H new ATOM 0 HE1 PHE A 18 23.529 -7.839 2.050 1.00 0.00 H new ATOM 0 HE2 PHE A 18 21.060 -4.360 2.493 1.00 0.00 H new ATOM 0 HZ PHE A 18 21.630 -6.681 3.138 1.00 0.00 H new ATOM 301 N TRP A 19 24.394 -3.014 -3.619 1.00 0.00 N ATOM 302 CA TRP A 19 24.951 -2.083 -4.603 1.00 0.00 C ATOM 303 C TRP A 19 24.724 -0.646 -4.175 1.00 0.00 C ATOM 304 O TRP A 19 23.639 -0.293 -3.712 1.00 0.00 O ATOM 305 CB TRP A 19 24.287 -2.279 -5.966 1.00 0.00 C ATOM 306 CG TRP A 19 24.611 -3.621 -6.520 1.00 0.00 C ATOM 307 CD1 TRP A 19 24.306 -4.806 -5.950 1.00 0.00 C ATOM 308 CD2 TRP A 19 25.293 -3.923 -7.767 1.00 0.00 C ATOM 309 NE1 TRP A 19 24.770 -5.824 -6.768 1.00 0.00 N ATOM 310 CE2 TRP A 19 25.385 -5.327 -7.902 1.00 0.00 C ATOM 311 CE3 TRP A 19 25.839 -3.118 -8.785 1.00 0.00 C ATOM 312 CZ2 TRP A 19 25.997 -5.915 -9.009 1.00 0.00 C ATOM 313 CZ3 TRP A 19 26.455 -3.705 -9.899 1.00 0.00 C ATOM 314 CH2 TRP A 19 26.534 -5.102 -10.011 1.00 0.00 C ATOM 0 H TRP A 19 23.395 -2.894 -3.451 1.00 0.00 H new ATOM 0 HA TRP A 19 26.020 -2.287 -4.672 1.00 0.00 H new ATOM 0 HB2 TRP A 19 23.207 -2.171 -5.869 1.00 0.00 H new ATOM 0 HB3 TRP A 19 24.624 -1.504 -6.655 1.00 0.00 H new ATOM 0 HD1 TRP A 19 23.787 -4.939 -5.012 1.00 0.00 H new ATOM 0 HE1 TRP A 19 24.670 -6.817 -6.559 1.00 0.00 H new ATOM 0 HE3 TRP A 19 25.783 -2.042 -8.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 26.055 -6.990 -9.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 26.871 -3.079 -10.675 1.00 0.00 H new ATOM 0 HH2 TRP A 19 27.010 -5.549 -10.872 1.00 0.00 H new ATOM 325 N VAL A 20 25.741 0.193 -4.365 1.00 0.00 N ATOM 326 CA VAL A 20 25.630 1.613 -4.029 1.00 0.00 C ATOM 327 C VAL A 20 25.753 2.434 -5.303 1.00 0.00 C ATOM 328 O VAL A 20 26.106 1.907 -6.355 1.00 0.00 O ATOM 329 CB VAL A 20 26.717 2.029 -3.032 1.00 0.00 C ATOM 330 CG1 VAL A 20 28.093 1.804 -3.642 1.00 0.00 C ATOM 331 CG2 VAL A 20 26.561 3.514 -2.682 1.00 0.00 C ATOM 0 H VAL A 20 26.646 -0.082 -4.747 1.00 0.00 H new ATOM 0 HA VAL A 20 24.661 1.791 -3.563 1.00 0.00 H new ATOM 0 HB VAL A 20 26.615 1.427 -2.129 1.00 0.00 H new ATOM 0 HG11 VAL A 20 28.861 2.102 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 20 28.215 0.749 -3.886 1.00 0.00 H new ATOM 0 HG13 VAL A 20 28.191 2.400 -4.549 1.00 0.00 H new ATOM 0 HG21 VAL A 20 27.336 3.804 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.655 4.113 -3.588 1.00 0.00 H new ATOM 0 HG23 VAL A 20 25.581 3.682 -2.236 1.00 0.00 H new ATOM 341 N GLN A 21 25.453 3.717 -5.199 1.00 0.00 N ATOM 342 CA GLN A 21 25.527 4.613 -6.337 1.00 0.00 C ATOM 343 C GLN A 21 25.315 6.063 -5.916 1.00 0.00 C ATOM 344 O GLN A 21 24.522 6.791 -6.515 1.00 0.00 O ATOM 345 CB GLN A 21 24.538 4.168 -7.426 1.00 0.00 C ATOM 346 CG GLN A 21 23.094 3.958 -6.906 1.00 0.00 C ATOM 347 CD GLN A 21 22.490 5.200 -6.252 1.00 0.00 C ATOM 348 OE1 GLN A 21 22.963 5.667 -5.219 1.00 0.00 O ATOM 349 NE2 GLN A 21 21.465 5.778 -6.812 1.00 0.00 N ATOM 0 H GLN A 21 25.154 4.163 -4.332 1.00 0.00 H new ATOM 0 HA GLN A 21 26.530 4.560 -6.761 1.00 0.00 H new ATOM 0 HB2 GLN A 21 24.524 4.915 -8.219 1.00 0.00 H new ATOM 0 HB3 GLN A 21 24.894 3.238 -7.870 1.00 0.00 H new ATOM 0 HG2 GLN A 21 22.459 3.651 -7.737 1.00 0.00 H new ATOM 0 HG3 GLN A 21 23.092 3.141 -6.184 1.00 0.00 H new ATOM 0 HE21 GLN A 21 21.069 5.394 -7.670 1.00 0.00 H new ATOM 0 HE22 GLN A 21 21.059 6.614 -6.392 1.00 0.00 H new ATOM 358 N VAL A 22 26.033 6.478 -4.872 1.00 0.00 N ATOM 359 CA VAL A 22 25.902 7.844 -4.361 1.00 0.00 C ATOM 360 C VAL A 22 26.578 8.857 -5.287 1.00 0.00 C ATOM 361 O VAL A 22 27.571 8.537 -5.941 1.00 0.00 O ATOM 362 CB VAL A 22 26.523 7.940 -2.954 1.00 0.00 C ATOM 363 CG1 VAL A 22 25.750 7.040 -1.991 1.00 0.00 C ATOM 364 CG2 VAL A 22 27.976 7.466 -3.019 1.00 0.00 C ATOM 0 H VAL A 22 26.703 5.897 -4.369 1.00 0.00 H new ATOM 0 HA VAL A 22 24.839 8.081 -4.314 1.00 0.00 H new ATOM 0 HB VAL A 22 26.479 8.972 -2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 22 26.190 7.109 -0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 22 24.709 7.360 -1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.799 6.008 -2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 22 28.424 7.530 -2.028 1.00 0.00 H new ATOM 0 HG22 VAL A 22 28.007 6.433 -3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.534 8.097 -3.711 1.00 0.00 H new ATOM 404 N LYS A 25 31.149 5.265 -6.588 1.00 0.00 N ATOM 405 CA LYS A 25 31.153 6.691 -6.283 1.00 0.00 C ATOM 406 C LYS A 25 31.127 7.492 -7.584 1.00 0.00 C ATOM 407 O LYS A 25 31.782 7.125 -8.561 1.00 0.00 O ATOM 408 CB LYS A 25 32.424 7.026 -5.494 1.00 0.00 C ATOM 409 CG LYS A 25 32.511 8.523 -5.148 1.00 0.00 C ATOM 410 CD LYS A 25 31.336 9.035 -4.273 1.00 0.00 C ATOM 411 CE LYS A 25 31.218 8.290 -2.920 1.00 0.00 C ATOM 412 NZ LYS A 25 30.829 6.854 -3.080 1.00 0.00 N ATOM 0 HA LYS A 25 30.274 6.946 -5.690 1.00 0.00 H new ATOM 0 HB2 LYS A 25 32.445 6.440 -4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 25 33.299 6.737 -6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 25 33.449 8.711 -4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 25 32.540 9.099 -6.073 1.00 0.00 H new ATOM 0 HD2 LYS A 25 31.468 10.100 -4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 25 30.403 8.923 -4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 25 32.171 8.347 -2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 25 30.480 8.794 -2.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 30.303 6.541 -2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 30.229 6.749 -3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 31.684 6.273 -3.189 1.00 0.00 H new ATOM 426 N GLU A 26 30.421 2.154 -5.548 1.00 0.00 N ATOM 427 CA GLU A 26 30.270 3.011 -6.728 1.00 0.00 C ATOM 428 C GLU A 26 30.105 4.477 -6.321 1.00 0.00 C ATOM 429 O GLU A 26 29.055 4.885 -5.795 1.00 0.00 O ATOM 430 CB GLU A 26 29.051 2.623 -7.579 1.00 0.00 C ATOM 431 CG GLU A 26 29.152 1.186 -8.111 1.00 0.00 C ATOM 432 CD GLU A 26 29.172 0.178 -6.973 1.00 0.00 C ATOM 433 OE1 GLU A 26 28.234 0.172 -6.194 1.00 0.00 O ATOM 434 OE2 GLU A 26 30.115 -0.591 -6.913 1.00 0.00 O ATOM 0 HA GLU A 26 31.178 2.874 -7.316 1.00 0.00 H new ATOM 0 HB2 GLU A 26 28.145 2.725 -6.982 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.960 3.314 -8.417 1.00 0.00 H new ATOM 0 HG2 GLU A 26 28.308 0.979 -8.769 1.00 0.00 H new ATOM 0 HG3 GLU A 26 30.056 1.080 -8.710 1.00 0.00 H new ATOM 441 N PHE A 27 31.369 -1.061 -4.450 1.00 0.00 N ATOM 442 CA PHE A 27 31.380 0.383 -4.178 1.00 0.00 C ATOM 443 C PHE A 27 31.339 1.182 -5.482 1.00 0.00 C ATOM 444 O PHE A 27 32.121 0.933 -6.400 1.00 0.00 O ATOM 445 CB PHE A 27 32.645 0.782 -3.404 1.00 0.00 C ATOM 446 CG PHE A 27 32.747 0.134 -2.030 1.00 0.00 C ATOM 447 CD1 PHE A 27 33.879 0.413 -1.255 1.00 0.00 C ATOM 448 CD2 PHE A 27 31.745 -0.711 -1.509 1.00 0.00 C ATOM 449 CE1 PHE A 27 34.018 -0.136 0.016 1.00 0.00 C ATOM 450 CE2 PHE A 27 31.895 -1.258 -0.233 1.00 0.00 C ATOM 451 CZ PHE A 27 33.027 -0.968 0.523 1.00 0.00 C ATOM 0 HA PHE A 27 30.496 0.608 -3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 27 33.522 0.509 -3.991 1.00 0.00 H new ATOM 0 HB3 PHE A 27 32.664 1.866 -3.288 1.00 0.00 H new ATOM 0 HD1 PHE A 27 34.650 1.059 -1.647 1.00 0.00 H new ATOM 0 HD2 PHE A 27 30.865 -0.934 -2.095 1.00 0.00 H new ATOM 0 HE1 PHE A 27 34.894 0.084 0.607 1.00 0.00 H new ATOM 0 HE2 PHE A 27 31.131 -1.907 0.168 1.00 0.00 H new ATOM 0 HZ PHE A 27 33.136 -1.392 1.510 1.00 0.00 H new ATOM 461 N LYS A 28 29.830 -4.089 -3.853 1.00 0.00 N ATOM 462 CA LYS A 28 30.388 -3.245 -4.896 1.00 0.00 C ATOM 463 C LYS A 28 30.229 -1.754 -4.582 1.00 0.00 C ATOM 464 O LYS A 28 29.106 -1.245 -4.493 1.00 0.00 O ATOM 465 CB LYS A 28 29.711 -3.565 -6.234 1.00 0.00 C ATOM 466 CG LYS A 28 29.972 -5.026 -6.614 1.00 0.00 C ATOM 467 CD LYS A 28 29.291 -5.336 -7.953 1.00 0.00 C ATOM 468 CE LYS A 28 29.551 -6.795 -8.336 1.00 0.00 C ATOM 469 NZ LYS A 28 28.884 -7.096 -9.636 1.00 0.00 N ATOM 0 HA LYS A 28 31.456 -3.456 -4.954 1.00 0.00 H new ATOM 0 HB2 LYS A 28 28.638 -3.385 -6.161 1.00 0.00 H new ATOM 0 HB3 LYS A 28 30.093 -2.904 -7.012 1.00 0.00 H new ATOM 0 HG2 LYS A 28 31.044 -5.207 -6.689 1.00 0.00 H new ATOM 0 HG3 LYS A 28 29.590 -5.689 -5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 28 28.219 -5.155 -7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 28 29.673 -4.672 -8.729 1.00 0.00 H new ATOM 0 HE2 LYS A 28 30.623 -6.976 -8.415 1.00 0.00 H new ATOM 0 HE3 LYS A 28 29.172 -7.459 -7.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 28.824 -8.126 -9.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 27.926 -6.691 -9.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 29.436 -6.681 -10.414 1.00 0.00 H new ATOM 483 N HIS A 29 30.341 -6.257 -1.584 1.00 0.00 N ATOM 484 CA HIS A 29 29.598 -5.000 -1.615 1.00 0.00 C ATOM 485 C HIS A 29 30.255 -4.026 -2.594 1.00 0.00 C ATOM 486 O HIS A 29 31.143 -3.262 -2.222 1.00 0.00 O ATOM 487 CB HIS A 29 29.583 -4.398 -0.209 1.00 0.00 C ATOM 488 CG HIS A 29 28.746 -3.149 -0.188 1.00 0.00 C ATOM 489 ND1 HIS A 29 29.039 -2.037 -0.961 1.00 0.00 N ATOM 490 CD2 HIS A 29 27.630 -2.819 0.535 1.00 0.00 C ATOM 491 CE1 HIS A 29 28.115 -1.097 -0.686 1.00 0.00 C ATOM 492 NE2 HIS A 29 27.232 -1.523 0.221 1.00 0.00 N ATOM 0 HA HIS A 29 28.576 -5.187 -1.945 1.00 0.00 H new ATOM 0 HB2 HIS A 29 29.185 -5.123 0.501 1.00 0.00 H new ATOM 0 HB3 HIS A 29 30.601 -4.168 0.107 1.00 0.00 H new ATOM 0 HD1 HIS A 29 29.814 -1.947 -1.619 1.00 0.00 H new ATOM 0 HD2 HIS A 29 27.134 -3.467 1.242 1.00 0.00 H new ATOM 0 HE1 HIS A 29 28.091 -0.119 -1.143 1.00 0.00 H new