USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 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= -0.0908 USER MOD Single : A 12 MET CE :methyl -126:sc= -2.32! (180deg=-3.55!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.165 F(o=-2.2!,f=-0.17) USER MOD Single : A 21 GLN : amide:sc= -10.8! C(o=-11!,f=-25!) USER MOD Single : A 25 LYS NZ :NH3+ -150:sc= -4.98! (180deg=-6.72!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -2.54 K(o=-2.5,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 2 24.306 -2.468 5.243 1.00 0.00 N ATOM 19 CA GLU A 2 25.121 -3.292 6.128 1.00 0.00 C ATOM 20 C GLU A 2 26.605 -2.943 5.995 1.00 0.00 C ATOM 21 O GLU A 2 27.217 -2.440 6.937 1.00 0.00 O ATOM 22 CB GLU A 2 24.886 -4.778 5.819 1.00 0.00 C ATOM 23 CG GLU A 2 25.730 -5.684 6.731 1.00 0.00 C ATOM 24 CD GLU A 2 25.376 -5.507 8.210 1.00 0.00 C ATOM 25 OE1 GLU A 2 25.566 -4.423 8.734 1.00 0.00 O ATOM 26 OE2 GLU A 2 24.915 -6.470 8.801 1.00 0.00 O ATOM 0 HA GLU A 2 24.824 -3.091 7.158 1.00 0.00 H new ATOM 0 HB2 GLU A 2 23.830 -5.015 5.947 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.134 -4.977 4.776 1.00 0.00 H new ATOM 0 HG2 GLU A 2 25.580 -6.725 6.445 1.00 0.00 H new ATOM 0 HG3 GLU A 2 26.787 -5.462 6.583 1.00 0.00 H new ATOM 33 N ILE A 3 24.231 -0.314 2.800 1.00 0.00 N ATOM 34 CA ILE A 3 23.533 -1.560 3.136 1.00 0.00 C ATOM 35 C ILE A 3 24.462 -2.478 3.919 1.00 0.00 C ATOM 36 O ILE A 3 25.294 -3.169 3.339 1.00 0.00 O ATOM 37 CB ILE A 3 23.044 -2.261 1.858 1.00 0.00 C ATOM 38 CG1 ILE A 3 22.321 -3.571 2.232 1.00 0.00 C ATOM 39 CG2 ILE A 3 24.231 -2.566 0.926 1.00 0.00 C ATOM 40 CD1 ILE A 3 21.769 -4.270 0.976 1.00 0.00 C ATOM 0 HA ILE A 3 22.666 -1.323 3.753 1.00 0.00 H new ATOM 0 HB ILE A 3 22.352 -1.601 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 3 23.011 -4.237 2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 3 21.505 -3.357 2.922 1.00 0.00 H new ATOM 0 HG21 ILE A 3 23.869 -3.062 0.026 1.00 0.00 H new ATOM 0 HG22 ILE A 3 24.727 -1.635 0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 3 24.939 -3.217 1.439 1.00 0.00 H new ATOM 0 HD11 ILE A 3 21.263 -5.191 1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 3 21.062 -3.610 0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 3 22.591 -4.504 0.299 1.00 0.00 H new ATOM 52 N ARG A 4 23.939 3.074 2.600 1.00 0.00 N ATOM 53 CA ARG A 4 24.838 2.031 3.077 1.00 0.00 C ATOM 54 C ARG A 4 24.042 0.798 3.508 1.00 0.00 C ATOM 55 O ARG A 4 23.281 0.849 4.470 1.00 0.00 O ATOM 56 CB ARG A 4 25.614 2.579 4.267 1.00 0.00 C ATOM 57 CG ARG A 4 26.584 1.531 4.801 1.00 0.00 C ATOM 58 CD ARG A 4 27.343 2.144 5.965 1.00 0.00 C ATOM 59 NE ARG A 4 28.132 3.283 5.509 1.00 0.00 N ATOM 60 CZ ARG A 4 28.874 3.990 6.355 1.00 0.00 C ATOM 61 NH1 ARG A 4 29.565 5.007 5.921 1.00 0.00 N ATOM 62 NH2 ARG A 4 28.911 3.667 7.620 1.00 0.00 N ATOM 0 HA ARG A 4 25.519 1.738 2.278 1.00 0.00 H new ATOM 0 HB2 ARG A 4 26.163 3.473 3.970 1.00 0.00 H new ATOM 0 HB3 ARG A 4 24.921 2.877 5.054 1.00 0.00 H new ATOM 0 HG2 ARG A 4 26.044 0.641 5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 4 27.275 1.217 4.018 1.00 0.00 H new ATOM 0 HD2 ARG A 4 26.643 2.463 6.737 1.00 0.00 H new ATOM 0 HD3 ARG A 4 27.996 1.397 6.416 1.00 0.00 H new ATOM 0 HE ARG A 4 28.114 3.542 4.522 1.00 0.00 H new ATOM 0 HH11 ARG A 4 29.536 5.259 4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 4 30.135 5.550 6.569 1.00 0.00 H new ATOM 0 HH21 ARG A 4 28.370 2.872 7.959 1.00 0.00 H new ATOM 0 HH22 ARG A 4 29.481 4.210 8.269 1.00 0.00 H new ATOM 76 N VAL A 5 23.809 5.994 0.595 1.00 0.00 N ATOM 77 CA VAL A 5 23.131 4.792 1.083 1.00 0.00 C ATOM 78 C VAL A 5 24.149 3.717 1.450 1.00 0.00 C ATOM 79 O VAL A 5 25.107 3.482 0.716 1.00 0.00 O ATOM 80 CB VAL A 5 22.195 4.248 0.002 1.00 0.00 C ATOM 81 CG1 VAL A 5 21.481 3.002 0.527 1.00 0.00 C ATOM 82 CG2 VAL A 5 21.159 5.312 -0.369 1.00 0.00 C ATOM 0 HA VAL A 5 22.555 5.057 1.970 1.00 0.00 H new ATOM 0 HB VAL A 5 22.778 3.990 -0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 5 20.814 2.614 -0.242 1.00 0.00 H new ATOM 0 HG12 VAL A 5 22.218 2.242 0.785 1.00 0.00 H new ATOM 0 HG13 VAL A 5 20.901 3.261 1.413 1.00 0.00 H new ATOM 0 HG21 VAL A 5 20.495 4.920 -1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 5 20.576 5.575 0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 5 21.668 6.199 -0.746 1.00 0.00 H new ATOM 112 N GLY A 7 23.679 9.923 2.873 1.00 0.00 N ATOM 113 CA GLY A 7 23.227 9.971 4.268 1.00 0.00 C ATOM 114 C GLY A 7 23.394 8.616 4.941 1.00 0.00 C ATOM 115 O GLY A 7 23.222 8.494 6.151 1.00 0.00 O ATOM 0 HA2 GLY A 7 23.796 10.724 4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.180 10.273 4.305 1.00 0.00 H new ATOM 119 N VAL A 8 23.739 7.619 4.133 1.00 0.00 N ATOM 120 CA VAL A 8 23.953 6.239 4.595 1.00 0.00 C ATOM 121 C VAL A 8 22.822 5.745 5.500 1.00 0.00 C ATOM 122 O VAL A 8 22.055 6.528 6.059 1.00 0.00 O ATOM 123 CB VAL A 8 25.312 6.091 5.303 1.00 0.00 C ATOM 124 CG1 VAL A 8 26.427 6.485 4.335 1.00 0.00 C ATOM 125 CG2 VAL A 8 25.392 6.969 6.557 1.00 0.00 C ATOM 0 H VAL A 8 23.881 7.740 3.130 1.00 0.00 H new ATOM 0 HA VAL A 8 23.955 5.611 3.704 1.00 0.00 H new ATOM 0 HB VAL A 8 25.425 5.052 5.612 1.00 0.00 H new ATOM 0 HG11 VAL A 8 27.392 6.382 4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 8 26.397 5.834 3.461 1.00 0.00 H new ATOM 0 HG13 VAL A 8 26.288 7.520 4.022 1.00 0.00 H new ATOM 0 HG21 VAL A 8 26.365 6.839 7.031 1.00 0.00 H new ATOM 0 HG22 VAL A 8 25.261 8.015 6.278 1.00 0.00 H new ATOM 0 HG23 VAL A 8 24.607 6.679 7.255 1.00 0.00 H new ATOM 135 N THR A 9 22.713 4.424 5.609 1.00 0.00 N ATOM 136 CA THR A 9 21.673 3.797 6.411 1.00 0.00 C ATOM 137 C THR A 9 22.147 2.441 6.938 1.00 0.00 C ATOM 138 O THR A 9 23.189 1.937 6.525 1.00 0.00 O ATOM 139 CB THR A 9 20.425 3.615 5.546 1.00 0.00 C ATOM 140 OG1 THR A 9 19.973 4.885 5.098 1.00 0.00 O ATOM 141 CG2 THR A 9 19.326 2.934 6.354 1.00 0.00 C ATOM 0 H THR A 9 23.339 3.764 5.147 1.00 0.00 H new ATOM 0 HA THR A 9 21.442 4.433 7.266 1.00 0.00 H new ATOM 0 HB THR A 9 20.671 2.991 4.687 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.174 4.770 4.542 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.441 2.808 5.731 1.00 0.00 H new ATOM 0 HG22 THR A 9 19.674 1.958 6.691 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.076 3.549 7.219 1.00 0.00 H new ATOM 149 N ILE A 10 21.381 1.857 7.857 1.00 0.00 N ATOM 150 CA ILE A 10 21.737 0.559 8.427 1.00 0.00 C ATOM 151 C ILE A 10 21.595 -0.557 7.397 1.00 0.00 C ATOM 152 O ILE A 10 21.579 -0.312 6.190 1.00 0.00 O ATOM 153 CB ILE A 10 20.853 0.251 9.637 1.00 0.00 C ATOM 154 CG1 ILE A 10 19.379 0.250 9.220 1.00 0.00 C ATOM 155 CG2 ILE A 10 21.083 1.303 10.712 1.00 0.00 C ATOM 156 CD1 ILE A 10 18.508 -0.092 10.430 1.00 0.00 C ATOM 0 H ILE A 10 20.516 2.258 8.221 1.00 0.00 H new ATOM 0 HA ILE A 10 22.780 0.610 8.740 1.00 0.00 H new ATOM 0 HB ILE A 10 21.110 -0.733 10.030 1.00 0.00 H new ATOM 0 HG12 ILE A 10 19.102 1.226 8.823 1.00 0.00 H new ATOM 0 HG13 ILE A 10 19.216 -0.476 8.424 1.00 0.00 H new ATOM 0 HG21 ILE A 10 20.454 1.085 11.575 1.00 0.00 H new ATOM 0 HG22 ILE A 10 22.130 1.291 11.014 1.00 0.00 H new ATOM 0 HG23 ILE A 10 20.830 2.287 10.318 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.459 -0.093 10.134 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.780 -1.078 10.807 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.664 0.651 11.212 1.00 0.00 H new ATOM 168 N ARG A 11 21.517 -1.790 7.887 1.00 0.00 N ATOM 169 CA ARG A 11 21.397 -2.949 7.012 1.00 0.00 C ATOM 170 C ARG A 11 20.013 -3.084 6.368 1.00 0.00 C ATOM 171 O ARG A 11 19.019 -2.547 6.857 1.00 0.00 O ATOM 172 CB ARG A 11 21.847 -4.236 7.749 1.00 0.00 C ATOM 173 CG ARG A 11 21.128 -4.490 9.099 1.00 0.00 C ATOM 174 CD ARG A 11 19.618 -4.714 8.955 1.00 0.00 C ATOM 175 NE ARG A 11 19.048 -5.071 10.249 1.00 0.00 N ATOM 176 CZ ARG A 11 17.746 -5.302 10.390 1.00 0.00 C ATOM 177 NH1 ARG A 11 17.264 -5.624 11.559 1.00 0.00 N ATOM 178 NH2 ARG A 11 16.951 -5.208 9.360 1.00 0.00 N ATOM 0 H ARG A 11 21.535 -2.011 8.883 1.00 0.00 H new ATOM 0 HA ARG A 11 22.075 -2.792 6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 11 21.678 -5.092 7.095 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.921 -4.180 7.929 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.572 -5.361 9.580 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.300 -3.640 9.759 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.141 -3.811 8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.426 -5.506 8.231 1.00 0.00 H new ATOM 0 HE ARG A 11 19.660 -5.145 11.062 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.886 -5.698 12.364 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.265 -5.801 11.668 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.328 -4.957 8.446 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.952 -5.385 9.469 1.00 0.00 H new ATOM 192 N MET A 12 19.969 -3.791 5.237 1.00 0.00 N ATOM 193 CA MET A 12 18.719 -4.008 4.503 1.00 0.00 C ATOM 194 C MET A 12 18.793 -5.326 3.738 1.00 0.00 C ATOM 195 O MET A 12 19.690 -5.518 2.917 1.00 0.00 O ATOM 196 CB MET A 12 18.444 -2.879 3.497 1.00 0.00 C ATOM 197 CG MET A 12 18.315 -1.528 4.206 1.00 0.00 C ATOM 198 SD MET A 12 17.966 -0.250 2.972 1.00 0.00 S ATOM 199 CE MET A 12 17.883 1.161 4.103 1.00 0.00 C ATOM 0 H MET A 12 20.787 -4.224 4.808 1.00 0.00 H new ATOM 0 HA MET A 12 17.912 -4.029 5.235 1.00 0.00 H new ATOM 0 HB2 MET A 12 19.252 -2.834 2.766 1.00 0.00 H new ATOM 0 HB3 MET A 12 17.528 -3.093 2.947 1.00 0.00 H new ATOM 0 HG2 MET A 12 17.516 -1.565 4.946 1.00 0.00 H new ATOM 0 HG3 MET A 12 19.235 -1.294 4.742 1.00 0.00 H new ATOM 0 HE1 MET A 12 16.937 1.684 3.963 1.00 0.00 H new ATOM 0 HE2 MET A 12 17.954 0.807 5.132 1.00 0.00 H new ATOM 0 HE3 MET A 12 18.708 1.842 3.896 1.00 0.00 H new ATOM 209 N ARG A 13 17.840 -6.224 3.995 1.00 0.00 N ATOM 210 CA ARG A 13 17.801 -7.519 3.308 1.00 0.00 C ATOM 211 C ARG A 13 19.197 -8.057 3.022 1.00 0.00 C ATOM 212 O ARG A 13 20.165 -7.720 3.704 1.00 0.00 O ATOM 213 CB ARG A 13 17.030 -7.381 1.991 1.00 0.00 C ATOM 214 CG ARG A 13 15.606 -6.962 2.298 1.00 0.00 C ATOM 215 CD ARG A 13 14.819 -6.816 0.992 1.00 0.00 C ATOM 216 NE ARG A 13 14.777 -8.088 0.276 1.00 0.00 N ATOM 217 CZ ARG A 13 14.133 -9.143 0.770 1.00 0.00 C ATOM 218 NH1 ARG A 13 14.151 -10.277 0.123 1.00 0.00 N ATOM 219 NH2 ARG A 13 13.470 -9.044 1.889 1.00 0.00 N ATOM 0 H ARG A 13 17.088 -6.081 4.670 1.00 0.00 H new ATOM 0 HA ARG A 13 17.299 -8.226 3.968 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.510 -6.643 1.349 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.036 -8.327 1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.129 -7.702 2.941 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.604 -6.018 2.843 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.805 -6.479 1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.282 -6.054 0.365 1.00 0.00 H new ATOM 0 HE ARG A 13 15.252 -8.170 -0.623 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.658 -10.353 -0.759 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.658 -11.087 0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.444 -8.155 2.389 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.978 -9.855 2.264 1.00 0.00 H new ATOM 243 N SER A 15 22.814 -8.703 1.514 1.00 0.00 N ATOM 244 CA SER A 15 23.887 -7.769 1.205 1.00 0.00 C ATOM 245 C SER A 15 23.968 -7.516 -0.293 1.00 0.00 C ATOM 246 O SER A 15 24.113 -6.379 -0.741 1.00 0.00 O ATOM 247 CB SER A 15 25.220 -8.323 1.707 1.00 0.00 C ATOM 248 OG SER A 15 26.258 -7.402 1.397 1.00 0.00 O ATOM 0 HA SER A 15 23.675 -6.824 1.706 1.00 0.00 H new ATOM 0 HB2 SER A 15 25.176 -8.490 2.783 1.00 0.00 H new ATOM 0 HB3 SER A 15 25.424 -9.288 1.243 1.00 0.00 H new ATOM 0 HG SER A 15 27.114 -7.754 1.719 1.00 0.00 H new ATOM 254 N HIS A 16 23.871 -8.594 -1.054 1.00 0.00 N ATOM 255 CA HIS A 16 23.930 -8.520 -2.515 1.00 0.00 C ATOM 256 C HIS A 16 22.532 -8.391 -3.109 1.00 0.00 C ATOM 257 O HIS A 16 22.335 -8.583 -4.308 1.00 0.00 O ATOM 258 CB HIS A 16 24.617 -9.767 -3.076 1.00 0.00 C ATOM 259 CG HIS A 16 23.852 -10.995 -2.665 1.00 0.00 C ATOM 260 ND1 HIS A 16 22.717 -11.163 -1.911 1.00 0.00 N flip ATOM 261 CD2 HIS A 16 24.246 -12.269 -3.044 1.00 0.00 C flip ATOM 262 CE1 HIS A 16 22.410 -12.518 -1.821 1.00 0.00 C flip ATOM 263 NE2 HIS A 16 23.363 -13.140 -2.521 1.00 0.00 N flip ATOM 0 H HIS A 16 23.750 -9.538 -0.687 1.00 0.00 H new ATOM 0 HA HIS A 16 24.506 -7.636 -2.789 1.00 0.00 H new ATOM 0 HB2 HIS A 16 24.670 -9.707 -4.163 1.00 0.00 H new ATOM 0 HB3 HIS A 16 25.642 -9.825 -2.709 1.00 0.00 H new ATOM 0 HD2 HIS A 16 25.105 -12.518 -3.649 1.00 0.00 H new ATOM 0 HE1 HIS A 16 21.580 -12.969 -1.298 1.00 0.00 H new ATOM 0 HE2 HIS A 16 23.415 -14.151 -2.644 1.00 0.00 H new ATOM 281 N PHE A 18 20.773 -5.782 -3.559 1.00 0.00 N ATOM 282 CA PHE A 18 20.740 -4.652 -4.489 1.00 0.00 C ATOM 283 C PHE A 18 22.085 -3.929 -4.538 1.00 0.00 C ATOM 284 O PHE A 18 23.044 -4.330 -3.879 1.00 0.00 O ATOM 285 CB PHE A 18 19.593 -3.693 -4.119 1.00 0.00 C ATOM 286 CG PHE A 18 19.736 -3.124 -2.712 1.00 0.00 C ATOM 287 CD1 PHE A 18 20.790 -2.253 -2.384 1.00 0.00 C ATOM 288 CD2 PHE A 18 18.801 -3.473 -1.724 1.00 0.00 C ATOM 289 CE1 PHE A 18 20.899 -1.740 -1.091 1.00 0.00 C ATOM 290 CE2 PHE A 18 18.915 -2.957 -0.432 1.00 0.00 C ATOM 291 CZ PHE A 18 19.964 -2.091 -0.117 1.00 0.00 C ATOM 0 HA PHE A 18 20.552 -5.037 -5.491 1.00 0.00 H new ATOM 0 HB2 PHE A 18 19.563 -2.874 -4.837 1.00 0.00 H new ATOM 0 HB3 PHE A 18 18.643 -4.221 -4.199 1.00 0.00 H new ATOM 0 HD1 PHE A 18 21.517 -1.980 -3.135 1.00 0.00 H new ATOM 0 HD2 PHE A 18 17.990 -4.144 -1.965 1.00 0.00 H new ATOM 0 HE1 PHE A 18 21.709 -1.070 -0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 18 18.192 -3.227 0.324 1.00 0.00 H new ATOM 0 HZ PHE A 18 20.052 -1.692 0.883 1.00 0.00 H new ATOM 301 N TRP A 19 22.145 -2.871 -5.345 1.00 0.00 N ATOM 302 CA TRP A 19 23.372 -2.087 -5.517 1.00 0.00 C ATOM 303 C TRP A 19 23.385 -0.876 -4.592 1.00 0.00 C ATOM 304 O TRP A 19 22.362 -0.217 -4.407 1.00 0.00 O ATOM 305 CB TRP A 19 23.448 -1.572 -6.955 1.00 0.00 C ATOM 306 CG TRP A 19 23.584 -2.695 -7.923 1.00 0.00 C ATOM 307 CD1 TRP A 19 22.713 -3.714 -8.083 1.00 0.00 C ATOM 308 CD2 TRP A 19 24.628 -2.883 -8.914 1.00 0.00 C ATOM 309 NE1 TRP A 19 23.182 -4.544 -9.087 1.00 0.00 N ATOM 310 CE2 TRP A 19 24.358 -4.069 -9.634 1.00 0.00 C ATOM 311 CE3 TRP A 19 25.783 -2.148 -9.243 1.00 0.00 C ATOM 312 CZ2 TRP A 19 25.205 -4.513 -10.649 1.00 0.00 C ATOM 313 CZ3 TRP A 19 26.633 -2.591 -10.266 1.00 0.00 C ATOM 314 CH2 TRP A 19 26.346 -3.772 -10.967 1.00 0.00 C ATOM 0 H TRP A 19 21.354 -2.534 -5.894 1.00 0.00 H new ATOM 0 HA TRP A 19 24.217 -2.735 -5.283 1.00 0.00 H new ATOM 0 HB2 TRP A 19 22.552 -0.996 -7.186 1.00 0.00 H new ATOM 0 HB3 TRP A 19 24.297 -0.895 -7.057 1.00 0.00 H new ATOM 0 HD1 TRP A 19 21.802 -3.858 -7.521 1.00 0.00 H new ATOM 0 HE1 TRP A 19 22.716 -5.401 -9.386 1.00 0.00 H new ATOM 0 HE3 TRP A 19 26.015 -1.240 -8.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 24.981 -5.423 -11.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 27.515 -2.019 -10.516 1.00 0.00 H new ATOM 0 HH2 TRP A 19 27.007 -4.108 -11.752 1.00 0.00 H new ATOM 325 N VAL A 20 24.560 -0.570 -4.024 1.00 0.00 N ATOM 326 CA VAL A 20 24.688 0.584 -3.131 1.00 0.00 C ATOM 327 C VAL A 20 25.881 1.437 -3.553 1.00 0.00 C ATOM 328 O VAL A 20 27.006 1.198 -3.141 1.00 0.00 O ATOM 329 CB VAL A 20 24.901 0.110 -1.684 1.00 0.00 C ATOM 330 CG1 VAL A 20 26.222 -0.690 -1.567 1.00 0.00 C ATOM 331 CG2 VAL A 20 24.936 1.334 -0.755 1.00 0.00 C ATOM 0 H VAL A 20 25.421 -1.098 -4.165 1.00 0.00 H new ATOM 0 HA VAL A 20 23.773 1.174 -3.191 1.00 0.00 H new ATOM 0 HB VAL A 20 24.080 -0.545 -1.393 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.358 -1.019 -0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.180 -1.560 -2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.059 -0.055 -1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.087 1.006 0.273 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.754 1.991 -1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 20 23.992 1.874 -0.829 1.00 0.00 H new ATOM 341 N GLN A 21 25.628 2.438 -4.383 1.00 0.00 N ATOM 342 CA GLN A 21 26.695 3.316 -4.857 1.00 0.00 C ATOM 343 C GLN A 21 26.676 4.613 -4.062 1.00 0.00 C ATOM 344 O GLN A 21 25.615 5.070 -3.635 1.00 0.00 O ATOM 345 CB GLN A 21 26.537 3.642 -6.355 1.00 0.00 C ATOM 346 CG GLN A 21 26.593 2.392 -7.256 1.00 0.00 C ATOM 347 CD GLN A 21 25.405 1.453 -7.050 1.00 0.00 C ATOM 348 OE1 GLN A 21 25.197 0.913 -5.974 1.00 0.00 O ATOM 349 NE2 GLN A 21 24.599 1.231 -8.052 1.00 0.00 N ATOM 0 H GLN A 21 24.700 2.664 -4.742 1.00 0.00 H new ATOM 0 HA GLN A 21 27.643 2.797 -4.717 1.00 0.00 H new ATOM 0 HB2 GLN A 21 25.587 4.153 -6.511 1.00 0.00 H new ATOM 0 HB3 GLN A 21 27.324 4.334 -6.655 1.00 0.00 H new ATOM 0 HG2 GLN A 21 26.625 2.705 -8.300 1.00 0.00 H new ATOM 0 HG3 GLN A 21 27.517 1.849 -7.057 1.00 0.00 H new ATOM 0 HE21 GLN A 21 24.769 1.680 -8.952 1.00 0.00 H new ATOM 0 HE22 GLN A 21 23.799 0.609 -7.935 1.00 0.00 H new ATOM 358 N VAL A 22 27.853 5.204 -3.854 1.00 0.00 N ATOM 359 CA VAL A 22 27.941 6.456 -3.087 1.00 0.00 C ATOM 360 C VAL A 22 29.018 7.374 -3.671 1.00 0.00 C ATOM 361 O VAL A 22 29.990 6.892 -4.250 1.00 0.00 O ATOM 362 CB VAL A 22 28.278 6.123 -1.620 1.00 0.00 C ATOM 363 CG1 VAL A 22 27.159 5.271 -1.018 1.00 0.00 C ATOM 364 CG2 VAL A 22 29.577 5.322 -1.586 1.00 0.00 C ATOM 0 H VAL A 22 28.745 4.848 -4.197 1.00 0.00 H new ATOM 0 HA VAL A 22 26.984 6.975 -3.141 1.00 0.00 H new ATOM 0 HB VAL A 22 28.384 7.045 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.398 5.036 0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 22 26.220 5.823 -1.058 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.060 4.346 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.828 5.079 -0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.451 4.401 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.381 5.913 -2.025 1.00 0.00 H new ATOM 404 N LYS A 25 32.093 3.002 -4.814 1.00 0.00 N ATOM 405 CA LYS A 25 31.915 3.471 -6.186 1.00 0.00 C ATOM 406 C LYS A 25 32.805 4.679 -6.460 1.00 0.00 C ATOM 407 O LYS A 25 33.992 4.540 -6.755 1.00 0.00 O ATOM 408 CB LYS A 25 30.434 3.814 -6.455 1.00 0.00 C ATOM 409 CG LYS A 25 30.218 4.321 -7.899 1.00 0.00 C ATOM 410 CD LYS A 25 30.619 3.300 -8.991 1.00 0.00 C ATOM 411 CE LYS A 25 29.818 1.980 -8.919 1.00 0.00 C ATOM 412 NZ LYS A 25 30.098 1.204 -7.673 1.00 0.00 N ATOM 0 HA LYS A 25 32.209 2.669 -6.863 1.00 0.00 H new ATOM 0 HB2 LYS A 25 29.819 2.931 -6.284 1.00 0.00 H new ATOM 0 HB3 LYS A 25 30.103 4.575 -5.749 1.00 0.00 H new ATOM 0 HG2 LYS A 25 29.168 4.582 -8.028 1.00 0.00 H new ATOM 0 HG3 LYS A 25 30.794 5.235 -8.042 1.00 0.00 H new ATOM 0 HD2 LYS A 25 30.473 3.752 -9.972 1.00 0.00 H new ATOM 0 HD3 LYS A 25 31.682 3.077 -8.897 1.00 0.00 H new ATOM 0 HE2 LYS A 25 28.752 2.203 -8.972 1.00 0.00 H new ATOM 0 HE3 LYS A 25 30.059 1.366 -9.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 29.985 0.188 -7.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 31.072 1.391 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 29.432 1.492 -6.928 1.00 0.00 H new ATOM 426 N GLU A 26 31.395 1.792 -2.252 1.00 0.00 N ATOM 427 CA GLU A 26 32.023 3.116 -2.393 1.00 0.00 C ATOM 428 C GLU A 26 31.759 3.743 -3.761 1.00 0.00 C ATOM 429 O GLU A 26 31.280 4.874 -3.848 1.00 0.00 O ATOM 430 CB GLU A 26 33.540 2.984 -2.206 1.00 0.00 C ATOM 431 CG GLU A 26 33.890 2.349 -0.846 1.00 0.00 C ATOM 432 CD GLU A 26 33.408 3.204 0.331 1.00 0.00 C ATOM 433 OE1 GLU A 26 32.213 3.395 0.465 1.00 0.00 O ATOM 434 OE2 GLU A 26 34.254 3.658 1.084 1.00 0.00 O ATOM 0 HA GLU A 26 31.586 3.762 -1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 26 33.955 2.376 -3.010 1.00 0.00 H new ATOM 0 HB3 GLU A 26 34.003 3.968 -2.279 1.00 0.00 H new ATOM 0 HG2 GLU A 26 33.440 1.358 -0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.969 2.213 -0.777 1.00 0.00 H new ATOM 441 N PHE A 27 30.198 -0.949 -3.778 1.00 0.00 N ATOM 442 CA PHE A 27 29.864 -0.041 -2.683 1.00 0.00 C ATOM 443 C PHE A 27 30.378 1.369 -3.003 1.00 0.00 C ATOM 444 O PHE A 27 29.855 2.041 -3.891 1.00 0.00 O ATOM 445 CB PHE A 27 30.517 -0.572 -1.394 1.00 0.00 C ATOM 446 CG PHE A 27 30.170 0.243 -0.149 1.00 0.00 C ATOM 447 CD1 PHE A 27 30.747 -0.148 1.066 1.00 0.00 C ATOM 448 CD2 PHE A 27 29.283 1.346 -0.167 1.00 0.00 C ATOM 449 CE1 PHE A 27 30.459 0.540 2.240 1.00 0.00 C ATOM 450 CE2 PHE A 27 29.003 2.029 1.017 1.00 0.00 C ATOM 451 CZ PHE A 27 29.590 1.626 2.214 1.00 0.00 C ATOM 0 HA PHE A 27 28.783 0.011 -2.551 1.00 0.00 H new ATOM 0 HB2 PHE A 27 30.207 -1.605 -1.239 1.00 0.00 H new ATOM 0 HB3 PHE A 27 31.599 -0.580 -1.522 1.00 0.00 H new ATOM 0 HD1 PHE A 27 31.421 -0.991 1.091 1.00 0.00 H new ATOM 0 HD2 PHE A 27 28.825 1.658 -1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 27 30.910 0.231 3.172 1.00 0.00 H new ATOM 0 HE2 PHE A 27 28.329 2.873 1.005 1.00 0.00 H new ATOM 0 HZ PHE A 27 29.369 2.159 3.127 1.00 0.00 H new ATOM 461 N LYS A 28 29.799 -3.804 -5.109 1.00 0.00 N ATOM 462 CA LYS A 28 29.781 -2.443 -5.628 1.00 0.00 C ATOM 463 C LYS A 28 29.261 -1.503 -4.550 1.00 0.00 C ATOM 464 O LYS A 28 28.049 -1.299 -4.408 1.00 0.00 O ATOM 465 CB LYS A 28 28.885 -2.356 -6.869 1.00 0.00 C ATOM 466 CG LYS A 28 29.348 -3.331 -7.973 1.00 0.00 C ATOM 467 CD LYS A 28 30.770 -3.009 -8.459 1.00 0.00 C ATOM 468 CE LYS A 28 31.144 -3.969 -9.588 1.00 0.00 C ATOM 469 NZ LYS A 28 32.525 -3.664 -10.057 1.00 0.00 N ATOM 0 HA LYS A 28 30.794 -2.155 -5.911 1.00 0.00 H new ATOM 0 HB2 LYS A 28 27.855 -2.582 -6.592 1.00 0.00 H new ATOM 0 HB3 LYS A 28 28.895 -1.337 -7.255 1.00 0.00 H new ATOM 0 HG2 LYS A 28 29.316 -4.352 -7.593 1.00 0.00 H new ATOM 0 HG3 LYS A 28 28.657 -3.282 -8.814 1.00 0.00 H new ATOM 0 HD2 LYS A 28 30.823 -1.978 -8.809 1.00 0.00 H new ATOM 0 HD3 LYS A 28 31.479 -3.103 -7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 28 31.086 -5.000 -9.239 1.00 0.00 H new ATOM 0 HE3 LYS A 28 30.438 -3.872 -10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 32.783 -4.316 -10.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.565 -2.685 -10.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 33.193 -3.778 -9.268 1.00 0.00 H new ATOM 483 N HIS A 29 29.876 -5.819 -3.024 1.00 0.00 N ATOM 484 CA HIS A 29 28.847 -5.771 -4.057 1.00 0.00 C ATOM 485 C HIS A 29 28.705 -4.350 -4.584 1.00 0.00 C ATOM 486 O HIS A 29 27.631 -3.753 -4.506 1.00 0.00 O ATOM 487 CB HIS A 29 27.510 -6.242 -3.477 1.00 0.00 C ATOM 488 CG HIS A 29 27.096 -5.328 -2.355 1.00 0.00 C ATOM 489 ND1 HIS A 29 27.873 -5.145 -1.221 1.00 0.00 N ATOM 490 CD2 HIS A 29 25.983 -4.542 -2.172 1.00 0.00 C ATOM 491 CE1 HIS A 29 27.220 -4.278 -0.422 1.00 0.00 C ATOM 492 NE2 HIS A 29 26.069 -3.886 -0.956 1.00 0.00 N ATOM 0 HA HIS A 29 29.136 -6.428 -4.877 1.00 0.00 H new ATOM 0 HB2 HIS A 29 26.747 -6.248 -4.255 1.00 0.00 H new ATOM 0 HB3 HIS A 29 27.601 -7.265 -3.112 1.00 0.00 H new ATOM 0 HD1 HIS A 29 28.773 -5.585 -1.027 1.00 0.00 H new ATOM 0 HD2 HIS A 29 25.165 -4.450 -2.871 1.00 0.00 H new ATOM 0 HE1 HIS A 29 27.588 -3.943 0.536 1.00 0.00 H new