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 Set 1.1: A 21 GLN :FLIP amide:sc= -1.89 F(o=-19!,f=-6.9) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -173:sc= -4.97! (180deg=-5.73!) USER MOD Set 2.1: A 15 SER OG : rot -96:sc= 0.0663 USER MOD Set 2.2: A 16 HIS : no HD1:sc= -0.96 K(o=-0.89,f=-4.9!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -138:sc= -0.674 (180deg=-1.83!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -6.37! C(o=-6.4!,f=-9.6!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 2 24.233 -2.879 5.375 1.00 0.00 N ATOM 19 CA GLU A 2 23.538 -3.841 6.219 1.00 0.00 C ATOM 20 C GLU A 2 22.556 -4.627 5.357 1.00 0.00 C ATOM 21 O GLU A 2 22.478 -5.852 5.448 1.00 0.00 O ATOM 22 CB GLU A 2 22.784 -3.130 7.340 1.00 0.00 C ATOM 23 CG GLU A 2 23.759 -2.341 8.219 1.00 0.00 C ATOM 24 CD GLU A 2 24.795 -3.274 8.839 1.00 0.00 C ATOM 25 OE1 GLU A 2 24.395 -4.185 9.544 1.00 0.00 O ATOM 26 OE2 GLU A 2 25.972 -3.063 8.597 1.00 0.00 O ATOM 0 HA GLU A 2 24.266 -4.514 6.671 1.00 0.00 H new ATOM 0 HB2 GLU A 2 22.039 -2.457 6.916 1.00 0.00 H new ATOM 0 HB3 GLU A 2 22.246 -3.860 7.946 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.259 -1.578 7.623 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.211 -1.823 9.006 1.00 0.00 H new ATOM 33 N ILE A 3 26.462 -0.582 4.826 1.00 0.00 N ATOM 34 CA ILE A 3 26.114 -1.876 4.215 1.00 0.00 C ATOM 35 C ILE A 3 25.560 -2.918 5.195 1.00 0.00 C ATOM 36 O ILE A 3 26.265 -3.768 5.719 1.00 0.00 O ATOM 37 CB ILE A 3 27.293 -2.421 3.354 1.00 0.00 C ATOM 38 CG1 ILE A 3 28.668 -2.283 4.070 1.00 0.00 C ATOM 39 CG2 ILE A 3 27.346 -1.703 1.985 1.00 0.00 C ATOM 40 CD1 ILE A 3 28.738 -3.050 5.390 1.00 0.00 C ATOM 0 HA ILE A 3 25.275 -1.676 3.549 1.00 0.00 H new ATOM 0 HB ILE A 3 27.103 -3.484 3.204 1.00 0.00 H new ATOM 0 HG12 ILE A 3 29.454 -2.643 3.406 1.00 0.00 H new ATOM 0 HG13 ILE A 3 28.868 -1.228 4.259 1.00 0.00 H new ATOM 0 HG21 ILE A 3 28.176 -2.098 1.399 1.00 0.00 H new ATOM 0 HG22 ILE A 3 26.412 -1.871 1.450 1.00 0.00 H new ATOM 0 HG23 ILE A 3 27.488 -0.634 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 3 29.722 -2.913 5.839 1.00 0.00 H new ATOM 0 HD12 ILE A 3 27.973 -2.674 6.070 1.00 0.00 H new ATOM 0 HD13 ILE A 3 28.569 -4.111 5.204 1.00 0.00 H new ATOM 52 N ARG A 4 26.120 3.021 4.183 1.00 0.00 N ATOM 53 CA ARG A 4 26.498 1.870 5.006 1.00 0.00 C ATOM 54 C ARG A 4 26.079 0.579 4.287 1.00 0.00 C ATOM 55 O ARG A 4 25.421 0.637 3.250 1.00 0.00 O ATOM 56 CB ARG A 4 25.802 2.013 6.373 1.00 0.00 C ATOM 57 CG ARG A 4 26.194 0.887 7.328 1.00 0.00 C ATOM 58 CD ARG A 4 25.524 1.139 8.677 1.00 0.00 C ATOM 59 NE ARG A 4 25.857 0.078 9.615 1.00 0.00 N ATOM 60 CZ ARG A 4 27.104 -0.104 10.046 1.00 0.00 C ATOM 61 NH1 ARG A 4 27.381 -1.101 10.840 1.00 0.00 N ATOM 62 NH2 ARG A 4 28.047 0.726 9.690 1.00 0.00 N ATOM 0 HA ARG A 4 27.576 1.828 5.163 1.00 0.00 H new ATOM 0 HB2 ARG A 4 26.064 2.974 6.816 1.00 0.00 H new ATOM 0 HB3 ARG A 4 24.721 2.011 6.233 1.00 0.00 H new ATOM 0 HG2 ARG A 4 25.883 -0.077 6.925 1.00 0.00 H new ATOM 0 HG3 ARG A 4 27.277 0.849 7.444 1.00 0.00 H new ATOM 0 HD2 ARG A 4 25.847 2.101 9.076 1.00 0.00 H new ATOM 0 HD3 ARG A 4 24.443 1.194 8.549 1.00 0.00 H new ATOM 0 HE ARG A 4 25.119 -0.541 9.950 1.00 0.00 H new ATOM 0 HH11 ARG A 4 26.643 -1.742 11.131 1.00 0.00 H new ATOM 0 HH12 ARG A 4 28.336 -1.240 11.170 1.00 0.00 H new ATOM 0 HH21 ARG A 4 27.829 1.515 9.081 1.00 0.00 H new ATOM 0 HH22 ARG A 4 29.002 0.586 10.021 1.00 0.00 H new ATOM 76 N VAL A 5 27.475 5.932 2.538 1.00 0.00 N ATOM 77 CA VAL A 5 26.471 4.878 2.653 1.00 0.00 C ATOM 78 C VAL A 5 27.013 3.700 3.463 1.00 0.00 C ATOM 79 O VAL A 5 28.210 3.415 3.437 1.00 0.00 O ATOM 80 CB VAL A 5 26.076 4.396 1.256 1.00 0.00 C ATOM 81 CG1 VAL A 5 27.314 3.847 0.544 1.00 0.00 C ATOM 82 CG2 VAL A 5 25.018 3.293 1.370 1.00 0.00 C ATOM 0 HA VAL A 5 25.599 5.283 3.167 1.00 0.00 H new ATOM 0 HB VAL A 5 25.665 5.229 0.686 1.00 0.00 H new ATOM 0 HG11 VAL A 5 27.038 3.502 -0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 5 28.064 4.633 0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 5 27.723 3.014 1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 5 24.739 2.952 0.373 1.00 0.00 H new ATOM 0 HG22 VAL A 5 25.424 2.457 1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 5 24.137 3.685 1.879 1.00 0.00 H new ATOM 112 N GLY A 7 26.526 8.459 4.262 1.00 0.00 N ATOM 113 CA GLY A 7 26.047 8.148 5.610 1.00 0.00 C ATOM 114 C GLY A 7 24.564 7.814 5.587 1.00 0.00 C ATOM 115 O GLY A 7 23.915 7.715 6.628 1.00 0.00 O ATOM 0 HA2 GLY A 7 26.609 7.307 6.016 1.00 0.00 H new ATOM 0 HA3 GLY A 7 26.224 8.998 6.270 1.00 0.00 H new ATOM 119 N VAL A 8 24.039 7.646 4.387 1.00 0.00 N ATOM 120 CA VAL A 8 22.628 7.323 4.212 1.00 0.00 C ATOM 121 C VAL A 8 22.327 5.957 4.822 1.00 0.00 C ATOM 122 O VAL A 8 23.086 5.007 4.633 1.00 0.00 O ATOM 123 CB VAL A 8 22.279 7.311 2.721 1.00 0.00 C ATOM 124 CG1 VAL A 8 20.800 6.962 2.542 1.00 0.00 C ATOM 125 CG2 VAL A 8 22.556 8.691 2.117 1.00 0.00 C ATOM 0 H VAL A 8 24.565 7.727 3.517 1.00 0.00 H new ATOM 0 HA VAL A 8 22.026 8.079 4.716 1.00 0.00 H new ATOM 0 HB VAL A 8 22.891 6.565 2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 8 20.554 6.954 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 8 20.604 5.978 2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 8 20.187 7.705 3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 8 22.307 8.680 1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.948 9.439 2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 8 23.611 8.937 2.240 1.00 0.00 H new ATOM 135 N THR A 9 21.226 5.862 5.565 1.00 0.00 N ATOM 136 CA THR A 9 20.868 4.598 6.199 1.00 0.00 C ATOM 137 C THR A 9 20.485 3.549 5.179 1.00 0.00 C ATOM 138 O THR A 9 20.136 3.861 4.041 1.00 0.00 O ATOM 139 CB THR A 9 19.718 4.788 7.183 1.00 0.00 C ATOM 140 OG1 THR A 9 18.591 5.331 6.511 1.00 0.00 O ATOM 141 CG2 THR A 9 20.171 5.706 8.307 1.00 0.00 C ATOM 0 H THR A 9 20.578 6.630 5.740 1.00 0.00 H new ATOM 0 HA THR A 9 21.751 4.253 6.737 1.00 0.00 H new ATOM 0 HB THR A 9 19.430 3.826 7.606 1.00 0.00 H new ATOM 0 HG1 THR A 9 17.856 5.449 7.148 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.353 5.846 9.014 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.023 5.260 8.821 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.462 6.671 7.893 1.00 0.00 H new ATOM 149 N ILE A 10 20.575 2.299 5.612 1.00 0.00 N ATOM 150 CA ILE A 10 20.264 1.164 4.747 1.00 0.00 C ATOM 151 C ILE A 10 20.346 -0.128 5.570 1.00 0.00 C ATOM 152 O ILE A 10 21.182 -1.008 5.328 1.00 0.00 O ATOM 153 CB ILE A 10 21.284 1.143 3.610 1.00 0.00 C ATOM 154 CG1 ILE A 10 20.951 0.020 2.610 1.00 0.00 C ATOM 155 CG2 ILE A 10 22.680 0.914 4.236 1.00 0.00 C ATOM 156 CD1 ILE A 10 21.906 0.086 1.416 1.00 0.00 C ATOM 0 H ILE A 10 20.861 2.043 6.557 1.00 0.00 H new ATOM 0 HA ILE A 10 19.259 1.249 4.333 1.00 0.00 H new ATOM 0 HB ILE A 10 21.264 2.086 3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 10 21.033 -0.951 3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 10 19.921 0.119 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 10 23.433 0.894 3.448 1.00 0.00 H new ATOM 0 HG22 ILE A 10 22.904 1.723 4.931 1.00 0.00 H new ATOM 0 HG23 ILE A 10 22.688 -0.036 4.770 1.00 0.00 H new ATOM 0 HD11 ILE A 10 21.665 -0.711 0.713 1.00 0.00 H new ATOM 0 HD12 ILE A 10 21.802 1.051 0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 10 22.932 -0.035 1.764 1.00 0.00 H new ATOM 168 N ARG A 11 19.480 -0.188 6.565 1.00 0.00 N ATOM 169 CA ARG A 11 19.388 -1.311 7.493 1.00 0.00 C ATOM 170 C ARG A 11 18.972 -2.612 6.795 1.00 0.00 C ATOM 171 O ARG A 11 19.471 -2.943 5.723 1.00 0.00 O ATOM 172 CB ARG A 11 18.391 -0.939 8.596 1.00 0.00 C ATOM 173 CG ARG A 11 17.030 -0.608 7.979 1.00 0.00 C ATOM 174 CD ARG A 11 16.057 -0.228 9.090 1.00 0.00 C ATOM 175 NE ARG A 11 16.542 0.952 9.798 1.00 0.00 N ATOM 176 CZ ARG A 11 15.873 1.458 10.829 1.00 0.00 C ATOM 177 NH1 ARG A 11 16.329 2.514 11.446 1.00 0.00 N ATOM 178 NH2 ARG A 11 14.763 0.899 11.224 1.00 0.00 N ATOM 0 H ARG A 11 18.807 0.553 6.758 1.00 0.00 H new ATOM 0 HA ARG A 11 20.374 -1.499 7.919 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.290 -1.765 9.300 1.00 0.00 H new ATOM 0 HB3 ARG A 11 18.762 -0.083 9.160 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.129 0.213 7.269 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.650 -1.466 7.424 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.071 -0.030 8.669 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.945 -1.059 9.786 1.00 0.00 H new ATOM 0 HE ARG A 11 17.409 1.396 9.497 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.198 2.950 11.137 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.817 2.903 12.237 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.408 0.073 10.742 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.250 1.287 12.015 1.00 0.00 H new ATOM 192 N MET A 12 18.062 -3.339 7.429 1.00 0.00 N ATOM 193 CA MET A 12 17.549 -4.617 6.912 1.00 0.00 C ATOM 194 C MET A 12 18.657 -5.490 6.318 1.00 0.00 C ATOM 195 O MET A 12 19.843 -5.232 6.523 1.00 0.00 O ATOM 196 CB MET A 12 16.425 -4.400 5.880 1.00 0.00 C ATOM 197 CG MET A 12 16.920 -3.602 4.663 1.00 0.00 C ATOM 198 SD MET A 12 15.564 -3.382 3.480 1.00 0.00 S ATOM 199 CE MET A 12 15.263 -5.128 3.111 1.00 0.00 C ATOM 0 H MET A 12 17.652 -3.064 8.322 1.00 0.00 H new ATOM 0 HA MET A 12 17.133 -5.149 7.768 1.00 0.00 H new ATOM 0 HB2 MET A 12 16.041 -5.366 5.551 1.00 0.00 H new ATOM 0 HB3 MET A 12 15.596 -3.871 6.350 1.00 0.00 H new ATOM 0 HG2 MET A 12 17.297 -2.631 4.983 1.00 0.00 H new ATOM 0 HG3 MET A 12 17.749 -4.125 4.187 1.00 0.00 H new ATOM 0 HE1 MET A 12 15.098 -5.250 2.041 1.00 0.00 H new ATOM 0 HE2 MET A 12 16.127 -5.718 3.415 1.00 0.00 H new ATOM 0 HE3 MET A 12 14.382 -5.468 3.655 1.00 0.00 H new ATOM 209 N ARG A 13 18.249 -6.553 5.608 1.00 0.00 N ATOM 210 CA ARG A 13 19.193 -7.508 5.009 1.00 0.00 C ATOM 211 C ARG A 13 18.899 -7.744 3.525 1.00 0.00 C ATOM 212 O ARG A 13 18.007 -7.124 2.954 1.00 0.00 O ATOM 213 CB ARG A 13 19.111 -8.842 5.749 1.00 0.00 C ATOM 214 CG ARG A 13 17.687 -9.391 5.658 1.00 0.00 C ATOM 215 CD ARG A 13 17.615 -10.732 6.391 1.00 0.00 C ATOM 216 NE ARG A 13 18.541 -11.686 5.788 1.00 0.00 N ATOM 217 CZ ARG A 13 18.366 -12.134 4.545 1.00 0.00 C ATOM 218 NH1 ARG A 13 19.242 -12.942 4.016 1.00 0.00 N ATOM 219 NH2 ARG A 13 17.313 -11.781 3.861 1.00 0.00 N ATOM 0 H ARG A 13 17.268 -6.773 5.434 1.00 0.00 H new ATOM 0 HA ARG A 13 20.193 -7.082 5.096 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.814 -9.553 5.316 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.394 -8.708 6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.984 -8.684 6.098 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.400 -9.518 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.859 -10.593 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.599 -11.124 6.349 1.00 0.00 H new ATOM 0 HE ARG A 13 19.339 -12.017 6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.060 -13.230 4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.110 -13.286 3.065 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.619 -11.160 4.277 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.183 -12.126 2.910 1.00 0.00 H new ATOM 243 N SER A 15 19.851 -10.959 0.073 1.00 0.00 N ATOM 244 CA SER A 15 20.226 -12.332 -0.229 1.00 0.00 C ATOM 245 C SER A 15 21.695 -12.574 0.085 1.00 0.00 C ATOM 246 O SER A 15 22.053 -13.582 0.696 1.00 0.00 O ATOM 247 CB SER A 15 19.962 -12.633 -1.704 1.00 0.00 C ATOM 248 OG SER A 15 20.337 -13.977 -1.982 1.00 0.00 O ATOM 0 HA SER A 15 19.623 -12.994 0.392 1.00 0.00 H new ATOM 0 HB2 SER A 15 18.908 -12.482 -1.935 1.00 0.00 H new ATOM 0 HB3 SER A 15 20.528 -11.947 -2.334 1.00 0.00 H new ATOM 0 HG SER A 15 21.246 -13.994 -2.348 1.00 0.00 H new ATOM 254 N HIS A 16 22.539 -11.647 -0.332 1.00 0.00 N ATOM 255 CA HIS A 16 23.970 -11.771 -0.085 1.00 0.00 C ATOM 256 C HIS A 16 24.707 -10.474 -0.403 1.00 0.00 C ATOM 257 O HIS A 16 25.930 -10.467 -0.544 1.00 0.00 O ATOM 258 CB HIS A 16 24.543 -12.907 -0.929 1.00 0.00 C ATOM 259 CG HIS A 16 24.311 -12.615 -2.386 1.00 0.00 C ATOM 260 ND1 HIS A 16 23.039 -12.481 -2.918 1.00 0.00 N ATOM 261 CD2 HIS A 16 25.177 -12.434 -3.436 1.00 0.00 C ATOM 262 CE1 HIS A 16 23.174 -12.228 -4.233 1.00 0.00 C ATOM 263 NE2 HIS A 16 24.457 -12.189 -4.601 1.00 0.00 N ATOM 0 H HIS A 16 22.265 -10.806 -0.839 1.00 0.00 H new ATOM 0 HA HIS A 16 24.110 -11.989 0.974 1.00 0.00 H new ATOM 0 HB2 HIS A 16 25.610 -13.017 -0.734 1.00 0.00 H new ATOM 0 HB3 HIS A 16 24.071 -13.851 -0.657 1.00 0.00 H new ATOM 0 HD2 HIS A 16 26.254 -12.476 -3.368 1.00 0.00 H new ATOM 0 HE1 HIS A 16 22.345 -12.075 -4.908 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.829 -12.017 -5.535 1.00 0.00 H new ATOM 281 N PHE A 18 24.182 -6.083 -2.137 1.00 0.00 N ATOM 282 CA PHE A 18 23.452 -5.216 -3.058 1.00 0.00 C ATOM 283 C PHE A 18 24.438 -4.330 -3.793 1.00 0.00 C ATOM 284 O PHE A 18 25.632 -4.457 -3.593 1.00 0.00 O ATOM 285 CB PHE A 18 22.412 -4.388 -2.284 1.00 0.00 C ATOM 286 CG PHE A 18 23.059 -3.482 -1.244 1.00 0.00 C ATOM 287 CD1 PHE A 18 23.853 -2.388 -1.630 1.00 0.00 C ATOM 288 CD2 PHE A 18 22.874 -3.746 0.122 1.00 0.00 C ATOM 289 CE1 PHE A 18 24.437 -1.573 -0.667 1.00 0.00 C ATOM 290 CE2 PHE A 18 23.466 -2.922 1.081 1.00 0.00 C ATOM 291 CZ PHE A 18 24.244 -1.836 0.681 1.00 0.00 C ATOM 0 HA PHE A 18 22.915 -5.815 -3.793 1.00 0.00 H new ATOM 0 HB2 PHE A 18 21.837 -3.782 -2.985 1.00 0.00 H new ATOM 0 HB3 PHE A 18 21.708 -5.059 -1.792 1.00 0.00 H new ATOM 0 HD1 PHE A 18 24.010 -2.180 -2.678 1.00 0.00 H new ATOM 0 HD2 PHE A 18 22.273 -4.588 0.432 1.00 0.00 H new ATOM 0 HE1 PHE A 18 25.043 -0.732 -0.970 1.00 0.00 H new ATOM 0 HE2 PHE A 18 23.322 -3.125 2.132 1.00 0.00 H new ATOM 0 HZ PHE A 18 24.698 -1.197 1.424 1.00 0.00 H new ATOM 301 N TRP A 19 23.942 -3.445 -4.650 1.00 0.00 N ATOM 302 CA TRP A 19 24.813 -2.535 -5.406 1.00 0.00 C ATOM 303 C TRP A 19 24.386 -1.090 -5.159 1.00 0.00 C ATOM 304 O TRP A 19 23.191 -0.801 -5.100 1.00 0.00 O ATOM 305 CB TRP A 19 24.713 -2.844 -6.900 1.00 0.00 C ATOM 306 CG TRP A 19 23.294 -2.688 -7.343 1.00 0.00 C ATOM 307 CD1 TRP A 19 22.253 -3.439 -6.907 1.00 0.00 C ATOM 308 CD2 TRP A 19 22.737 -1.719 -8.277 1.00 0.00 C ATOM 309 NE1 TRP A 19 21.097 -3.001 -7.529 1.00 0.00 N ATOM 310 CE2 TRP A 19 21.344 -1.941 -8.380 1.00 0.00 C ATOM 311 CE3 TRP A 19 23.302 -0.683 -9.041 1.00 0.00 C ATOM 312 CZ2 TRP A 19 20.539 -1.161 -9.211 1.00 0.00 C ATOM 313 CZ3 TRP A 19 22.497 0.104 -9.876 1.00 0.00 C ATOM 314 CH2 TRP A 19 21.117 -0.134 -9.962 1.00 0.00 C ATOM 0 H TRP A 19 22.947 -3.334 -4.842 1.00 0.00 H new ATOM 0 HA TRP A 19 25.843 -2.672 -5.076 1.00 0.00 H new ATOM 0 HB2 TRP A 19 25.359 -2.172 -7.466 1.00 0.00 H new ATOM 0 HB3 TRP A 19 25.058 -3.859 -7.097 1.00 0.00 H new ATOM 0 HD1 TRP A 19 22.316 -4.246 -6.192 1.00 0.00 H new ATOM 0 HE1 TRP A 19 20.175 -3.411 -7.378 1.00 0.00 H new ATOM 0 HE3 TRP A 19 24.363 -0.492 -8.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 19.477 -1.350 -9.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 22.942 0.899 -10.457 1.00 0.00 H new ATOM 0 HH2 TRP A 19 20.502 0.476 -10.608 1.00 0.00 H new ATOM 325 N VAL A 20 25.353 -0.175 -5.008 1.00 0.00 N ATOM 326 CA VAL A 20 25.002 1.230 -4.761 1.00 0.00 C ATOM 327 C VAL A 20 26.047 2.179 -5.346 1.00 0.00 C ATOM 328 O VAL A 20 27.231 1.846 -5.428 1.00 0.00 O ATOM 329 CB VAL A 20 24.877 1.488 -3.260 1.00 0.00 C ATOM 330 CG1 VAL A 20 26.223 1.238 -2.587 1.00 0.00 C ATOM 331 CG2 VAL A 20 24.459 2.937 -3.029 1.00 0.00 C ATOM 0 H VAL A 20 26.353 -0.372 -5.050 1.00 0.00 H new ATOM 0 HA VAL A 20 24.047 1.419 -5.251 1.00 0.00 H new ATOM 0 HB VAL A 20 24.128 0.818 -2.837 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.134 1.422 -1.516 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.527 0.205 -2.754 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.971 1.909 -3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 20 24.369 3.124 -1.959 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.210 3.604 -3.452 1.00 0.00 H new ATOM 0 HG23 VAL A 20 23.499 3.120 -3.511 1.00 0.00 H new ATOM 341 N GLN A 21 25.594 3.371 -5.744 1.00 0.00 N ATOM 342 CA GLN A 21 26.480 4.389 -6.316 1.00 0.00 C ATOM 343 C GLN A 21 26.117 5.760 -5.736 1.00 0.00 C ATOM 344 O GLN A 21 24.953 6.159 -5.785 1.00 0.00 O ATOM 345 CB GLN A 21 26.306 4.411 -7.837 1.00 0.00 C ATOM 346 CG GLN A 21 26.658 3.034 -8.420 1.00 0.00 C ATOM 347 CD GLN A 21 26.486 3.050 -9.935 1.00 0.00 C ATOM 348 OE1 GLN A 21 27.507 2.782 -10.701 1.00 0.00 O flip ATOM 349 NE2 GLN A 21 25.390 3.309 -10.434 1.00 0.00 N flip ATOM 0 H GLN A 21 24.617 3.655 -5.680 1.00 0.00 H new ATOM 0 HA GLN A 21 27.517 4.156 -6.072 1.00 0.00 H new ATOM 0 HB2 GLN A 21 25.279 4.672 -8.091 1.00 0.00 H new ATOM 0 HB3 GLN A 21 26.947 5.176 -8.275 1.00 0.00 H new ATOM 0 HG2 GLN A 21 27.685 2.774 -8.165 1.00 0.00 H new ATOM 0 HG3 GLN A 21 26.017 2.269 -7.981 1.00 0.00 H new ATOM 0 HE21 GLN A 21 24.593 3.518 -9.833 1.00 0.00 H new ATOM 0 HE22 GLN A 21 25.280 3.314 -11.448 1.00 0.00 H new ATOM 358 N VAL A 22 27.096 6.481 -5.168 1.00 0.00 N ATOM 359 CA VAL A 22 26.806 7.799 -4.571 1.00 0.00 C ATOM 360 C VAL A 22 28.022 8.734 -4.597 1.00 0.00 C ATOM 361 O VAL A 22 29.163 8.266 -4.619 1.00 0.00 O ATOM 362 CB VAL A 22 26.340 7.613 -3.112 1.00 0.00 C ATOM 363 CG1 VAL A 22 25.017 6.849 -3.083 1.00 0.00 C ATOM 364 CG2 VAL A 22 27.399 6.797 -2.360 1.00 0.00 C ATOM 0 H VAL A 22 28.071 6.187 -5.108 1.00 0.00 H new ATOM 0 HA VAL A 22 26.021 8.261 -5.170 1.00 0.00 H new ATOM 0 HB VAL A 22 26.204 8.588 -2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 22 24.693 6.721 -2.050 1.00 0.00 H new ATOM 0 HG12 VAL A 22 24.261 7.409 -3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.151 5.871 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 22 27.084 6.657 -1.326 1.00 0.00 H new ATOM 0 HG22 VAL A 22 27.517 5.825 -2.838 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.350 7.329 -2.380 1.00 0.00 H new ATOM 404 N LYS A 25 31.676 5.107 -6.354 1.00 0.00 N ATOM 405 CA LYS A 25 31.285 5.855 -7.549 1.00 0.00 C ATOM 406 C LYS A 25 32.092 7.135 -7.683 1.00 0.00 C ATOM 407 O LYS A 25 32.818 7.325 -8.658 1.00 0.00 O ATOM 408 CB LYS A 25 29.769 6.146 -7.569 1.00 0.00 C ATOM 409 CG LYS A 25 29.377 7.000 -8.792 1.00 0.00 C ATOM 410 CD LYS A 25 29.751 6.363 -10.156 1.00 0.00 C ATOM 411 CE LYS A 25 29.075 4.997 -10.414 1.00 0.00 C ATOM 412 NZ LYS A 25 29.536 3.935 -9.469 1.00 0.00 N ATOM 0 HA LYS A 25 31.506 5.228 -8.413 1.00 0.00 H new ATOM 0 HB2 LYS A 25 29.217 5.206 -7.587 1.00 0.00 H new ATOM 0 HB3 LYS A 25 29.484 6.666 -6.654 1.00 0.00 H new ATOM 0 HG2 LYS A 25 28.302 7.177 -8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 25 29.862 7.973 -8.713 1.00 0.00 H new ATOM 0 HD2 LYS A 25 29.475 7.051 -10.955 1.00 0.00 H new ATOM 0 HD3 LYS A 25 30.833 6.237 -10.203 1.00 0.00 H new ATOM 0 HE2 LYS A 25 27.994 5.110 -10.328 1.00 0.00 H new ATOM 0 HE3 LYS A 25 29.282 4.682 -11.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 29.143 3.017 -9.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 30.575 3.887 -9.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 29.211 4.161 -8.507 1.00 0.00 H new ATOM 426 N GLU A 26 31.119 3.346 -3.952 1.00 0.00 N ATOM 427 CA GLU A 26 31.877 4.592 -3.998 1.00 0.00 C ATOM 428 C GLU A 26 31.355 5.491 -5.115 1.00 0.00 C ATOM 429 O GLU A 26 30.705 6.501 -4.851 1.00 0.00 O ATOM 430 CB GLU A 26 33.361 4.296 -4.261 1.00 0.00 C ATOM 431 CG GLU A 26 33.961 3.379 -3.180 1.00 0.00 C ATOM 432 CD GLU A 26 33.950 4.042 -1.801 1.00 0.00 C ATOM 433 OE1 GLU A 26 32.882 4.335 -1.298 1.00 0.00 O ATOM 434 OE2 GLU A 26 35.027 4.252 -1.268 1.00 0.00 O ATOM 0 HA GLU A 26 31.762 5.096 -3.038 1.00 0.00 H new ATOM 0 HB2 GLU A 26 33.470 3.826 -5.238 1.00 0.00 H new ATOM 0 HB3 GLU A 26 33.918 5.232 -4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 26 33.397 2.447 -3.140 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.985 3.120 -3.450 1.00 0.00 H new ATOM 441 N PHE A 27 30.694 0.473 -3.432 1.00 0.00 N ATOM 442 CA PHE A 27 29.846 1.550 -2.938 1.00 0.00 C ATOM 443 C PHE A 27 30.620 2.859 -2.815 1.00 0.00 C ATOM 444 O PHE A 27 30.755 3.415 -1.725 1.00 0.00 O ATOM 445 CB PHE A 27 29.225 1.177 -1.584 1.00 0.00 C ATOM 446 CG PHE A 27 30.254 0.892 -0.492 1.00 0.00 C ATOM 447 CD1 PHE A 27 29.775 0.572 0.785 1.00 0.00 C ATOM 448 CD2 PHE A 27 31.650 0.927 -0.715 1.00 0.00 C ATOM 449 CE1 PHE A 27 30.660 0.296 1.822 1.00 0.00 C ATOM 450 CE2 PHE A 27 32.527 0.648 0.333 1.00 0.00 C ATOM 451 CZ PHE A 27 32.031 0.336 1.596 1.00 0.00 C ATOM 0 HA PHE A 27 29.047 1.695 -3.665 1.00 0.00 H new ATOM 0 HB2 PHE A 27 28.576 1.989 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 27 28.594 0.298 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 27 28.711 0.539 0.966 1.00 0.00 H new ATOM 0 HD2 PHE A 27 32.036 1.169 -1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 27 30.282 0.050 2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 27 33.593 0.674 0.164 1.00 0.00 H new ATOM 0 HZ PHE A 27 32.715 0.124 2.404 1.00 0.00 H new ATOM 461 N LYS A 28 30.666 -2.932 -4.504 1.00 0.00 N ATOM 462 CA LYS A 28 31.221 -1.594 -4.571 1.00 0.00 C ATOM 463 C LYS A 28 30.195 -0.558 -4.111 1.00 0.00 C ATOM 464 O LYS A 28 28.987 -0.682 -4.375 1.00 0.00 O ATOM 465 CB LYS A 28 31.672 -1.226 -5.999 1.00 0.00 C ATOM 466 CG LYS A 28 32.836 -2.102 -6.521 1.00 0.00 C ATOM 467 CD LYS A 28 32.459 -3.585 -6.641 1.00 0.00 C ATOM 468 CE LYS A 28 33.643 -4.351 -7.232 1.00 0.00 C ATOM 469 NZ LYS A 28 33.289 -5.793 -7.356 1.00 0.00 N ATOM 0 HA LYS A 28 32.089 -1.587 -3.911 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.823 -1.322 -6.676 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.978 -0.180 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 28 33.153 -1.733 -7.496 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.689 -2.002 -5.850 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.200 -3.988 -5.662 1.00 0.00 H new ATOM 0 HD3 LYS A 28 31.581 -3.700 -7.276 1.00 0.00 H new ATOM 0 HE2 LYS A 28 33.902 -3.944 -8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 28 34.520 -4.234 -6.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 34.094 -6.315 -7.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 33.062 -6.177 -6.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 32.464 -5.895 -7.980 1.00 0.00 H new ATOM 483 N HIS A 29 31.170 -6.216 -3.792 1.00 0.00 N ATOM 484 CA HIS A 29 30.219 -5.123 -3.595 1.00 0.00 C ATOM 485 C HIS A 29 30.904 -3.765 -3.483 1.00 0.00 C ATOM 486 O HIS A 29 31.609 -3.477 -2.516 1.00 0.00 O ATOM 487 CB HIS A 29 29.348 -5.413 -2.369 1.00 0.00 C ATOM 488 CG HIS A 29 28.492 -4.218 -2.066 1.00 0.00 C ATOM 489 ND1 HIS A 29 27.671 -3.635 -3.008 1.00 0.00 N ATOM 490 CD2 HIS A 29 28.282 -3.523 -0.906 1.00 0.00 C ATOM 491 CE1 HIS A 29 27.015 -2.627 -2.405 1.00 0.00 C ATOM 492 NE2 HIS A 29 27.353 -2.515 -1.122 1.00 0.00 N ATOM 0 HA HIS A 29 29.584 -5.067 -4.479 1.00 0.00 H new ATOM 0 HB2 HIS A 29 28.721 -6.285 -2.554 1.00 0.00 H new ATOM 0 HB3 HIS A 29 29.977 -5.649 -1.511 1.00 0.00 H new ATOM 0 HD1 HIS A 29 27.578 -3.917 -3.984 1.00 0.00 H new ATOM 0 HD2 HIS A 29 28.767 -3.728 0.037 1.00 0.00 H new ATOM 0 HE1 HIS A 29 26.301 -1.986 -2.901 1.00 0.00 H new