USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 258 hydrogens (42 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 NoAdj-H: A 1 THR H1 : A 1 THR N : A 2 GLU C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 2 GLU C :(NH2R) USER MOD NoAdj-H: A 14 DAL H2 : A 14 DAL N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 DAL H : A 14 DAL N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 17 DAL H2 : A 17 DAL N : A 16 HIS C :(H bumps) USER MOD NoAdj-H: A 17 DAL H : A 17 DAL N : A 16 HIS C :(H bumps) USER MOD NoAdj-H: A 23 DPR H : A 23 DPR N : A 22 VAL C :(H bumps) USER MOD Set 1.1: A 12 MET CE :methyl 167:sc= -0.199 (180deg=0) USER MOD Set 1.2: A 21 GLN :FLIP amide:sc= -5.33! C(o=-8.1!,f=-5.5!) USER MOD Single : A 1 THR N :NH3+ -129:sc= -0.55 (180deg=-4.53!) USER MOD Single : A 1 THR OG1 : rot 29:sc= 0.256 USER MOD Single : A 9 THR OG1 : rot 175:sc= -0.671 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.453 K(o=-0.45,f=-2.4!) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= -5.65! (180deg=-5.85!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -5.12! C(o=-5.1!,f=-15!) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 0 28.161 -6.335 8.146 1.00 0.00 N ATOM 4 N THR A 1 24.746 -5.570 8.325 1.00 0.00 N ATOM 5 CA THR A 1 25.818 -6.403 8.843 1.00 0.00 C ATOM 6 C THR A 1 26.923 -6.571 7.805 1.00 0.00 C ATOM 7 O THR A 1 26.657 -6.931 6.659 1.00 0.00 O ATOM 8 CB THR A 1 25.265 -7.780 9.229 1.00 0.00 C ATOM 9 OG1 THR A 1 24.653 -8.374 8.094 1.00 0.00 O ATOM 10 CG2 THR A 1 24.244 -7.674 10.383 1.00 0.00 C ATOM 0 H3 THR A 1 24.535 -4.813 9.006 1.00 0.00 H new ATOM 0 HA THR A 1 26.237 -5.915 9.723 1.00 0.00 H new ATOM 0 HB THR A 1 26.093 -8.400 9.573 1.00 0.00 H new ATOM 0 HG1 THR A 1 25.087 -8.046 7.279 1.00 0.00 H new ATOM 0 HG21 THR A 1 23.872 -8.668 10.632 1.00 0.00 H new ATOM 0 HG22 THR A 1 24.727 -7.238 11.257 1.00 0.00 H new ATOM 0 HG23 THR A 1 23.412 -7.041 10.075 1.00 0.00 H new ATOM 18 N GLU A 2 23.811 -3.080 6.564 1.00 0.00 N ATOM 19 CA GLU A 2 23.521 -3.496 7.938 1.00 0.00 C ATOM 20 C GLU A 2 24.706 -4.254 8.544 1.00 0.00 C ATOM 21 O GLU A 2 25.566 -3.658 9.194 1.00 0.00 O ATOM 22 CB GLU A 2 22.275 -4.395 7.943 1.00 0.00 C ATOM 23 CG GLU A 2 21.944 -4.855 9.370 1.00 0.00 C ATOM 24 CD GLU A 2 21.670 -3.653 10.266 1.00 0.00 C ATOM 25 OE1 GLU A 2 20.751 -2.910 9.961 1.00 0.00 O ATOM 26 OE2 GLU A 2 22.380 -3.493 11.245 1.00 0.00 O ATOM 0 HA GLU A 2 23.341 -2.606 8.541 1.00 0.00 H new ATOM 0 HB2 GLU A 2 21.427 -3.852 7.525 1.00 0.00 H new ATOM 0 HB3 GLU A 2 22.444 -5.263 7.306 1.00 0.00 H new ATOM 0 HG2 GLU A 2 21.074 -5.511 9.355 1.00 0.00 H new ATOM 0 HG3 GLU A 2 22.774 -5.436 9.773 1.00 0.00 H new ATOM 33 N ILE A 3 25.977 -1.057 4.575 1.00 0.00 N ATOM 34 CA ILE A 3 25.181 -2.285 4.718 1.00 0.00 C ATOM 35 C ILE A 3 25.033 -2.694 6.184 1.00 0.00 C ATOM 36 O ILE A 3 25.985 -2.642 6.957 1.00 0.00 O ATOM 37 CB ILE A 3 25.756 -3.447 3.839 1.00 0.00 C ATOM 38 CG1 ILE A 3 27.246 -3.804 4.141 1.00 0.00 C ATOM 39 CG2 ILE A 3 25.637 -3.072 2.342 1.00 0.00 C ATOM 40 CD1 ILE A 3 27.460 -4.332 5.565 1.00 0.00 C ATOM 0 HA ILE A 3 24.179 -2.070 4.347 1.00 0.00 H new ATOM 0 HB ILE A 3 25.162 -4.327 4.087 1.00 0.00 H new ATOM 0 HG12 ILE A 3 27.586 -4.554 3.427 1.00 0.00 H new ATOM 0 HG13 ILE A 3 27.863 -2.918 3.991 1.00 0.00 H new ATOM 0 HG21 ILE A 3 26.037 -3.881 1.731 1.00 0.00 H new ATOM 0 HG22 ILE A 3 24.589 -2.911 2.089 1.00 0.00 H new ATOM 0 HG23 ILE A 3 26.201 -2.159 2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 3 28.515 -4.562 5.713 1.00 0.00 H new ATOM 0 HD12 ILE A 3 27.149 -3.574 6.284 1.00 0.00 H new ATOM 0 HD13 ILE A 3 26.868 -5.235 5.711 1.00 0.00 H new ATOM 52 N ARG A 4 25.535 2.517 3.984 1.00 0.00 N ATOM 53 CA ARG A 4 26.325 1.323 4.241 1.00 0.00 C ATOM 54 C ARG A 4 25.398 0.125 4.390 1.00 0.00 C ATOM 55 O ARG A 4 24.177 0.268 4.327 1.00 0.00 O ATOM 56 CB ARG A 4 27.183 1.509 5.495 1.00 0.00 C ATOM 57 CG ARG A 4 26.305 1.720 6.722 1.00 0.00 C ATOM 58 CD ARG A 4 27.218 1.931 7.929 1.00 0.00 C ATOM 59 NE ARG A 4 26.440 2.134 9.141 1.00 0.00 N ATOM 60 CZ ARG A 4 25.691 1.162 9.654 1.00 0.00 C ATOM 61 NH1 ARG A 4 24.978 1.382 10.724 1.00 0.00 N ATOM 62 NH2 ARG A 4 25.688 -0.019 9.100 1.00 0.00 N ATOM 0 HA ARG A 4 26.996 1.147 3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 4 27.817 0.634 5.641 1.00 0.00 H new ATOM 0 HB3 ARG A 4 27.846 2.364 5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 4 25.655 2.584 6.581 1.00 0.00 H new ATOM 0 HG3 ARG A 4 25.658 0.857 6.880 1.00 0.00 H new ATOM 0 HD2 ARG A 4 27.870 1.066 8.052 1.00 0.00 H new ATOM 0 HD3 ARG A 4 27.861 2.794 7.757 1.00 0.00 H new ATOM 0 HE ARG A 4 26.469 3.041 9.607 1.00 0.00 H new ATOM 0 HH11 ARG A 4 24.995 2.300 11.168 1.00 0.00 H new ATOM 0 HH12 ARG A 4 24.404 0.636 11.117 1.00 0.00 H new ATOM 0 HH21 ARG A 4 26.260 -0.196 8.274 1.00 0.00 H new ATOM 0 HH22 ARG A 4 25.114 -0.765 9.493 1.00 0.00 H new ATOM 76 N VAL A 5 25.955 5.924 2.799 1.00 0.00 N ATOM 77 CA VAL A 5 25.145 4.754 3.133 1.00 0.00 C ATOM 78 C VAL A 5 26.068 3.569 3.383 1.00 0.00 C ATOM 79 O VAL A 5 27.243 3.601 3.013 1.00 0.00 O ATOM 80 CB VAL A 5 24.196 4.384 1.981 1.00 0.00 C ATOM 81 CG1 VAL A 5 25.013 3.986 0.751 1.00 0.00 C ATOM 82 CG2 VAL A 5 23.292 3.215 2.406 1.00 0.00 C ATOM 0 HA VAL A 5 24.554 4.992 4.018 1.00 0.00 H new ATOM 0 HB VAL A 5 23.574 5.245 1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 5 24.339 3.724 -0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 5 25.643 4.822 0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 5 25.640 3.128 0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 5 22.622 2.957 1.586 1.00 0.00 H new ATOM 0 HG22 VAL A 5 23.908 2.351 2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 5 22.705 3.507 3.277 1.00 0.00 H new HETATM 92 C7 4FU A 6 25.865 9.273 4.397 1.00 0.00 C HETATM 93 C8 4FU A 6 25.977 9.506 2.890 1.00 0.00 C HETATM 94 C9 4FU A 6 24.634 9.978 2.354 1.00 0.00 C HETATM 95 C11 4FU A 6 24.721 10.194 0.852 1.00 0.00 C HETATM 96 C12 4FU A 6 25.137 8.902 0.170 1.00 0.00 C HETATM 97 C13 4FU A 6 26.492 8.461 0.701 1.00 0.00 C HETATM 98 C14 4FU A 6 26.407 8.220 2.200 1.00 0.00 C HETATM 99 C15 4FU A 6 25.426 7.083 2.497 1.00 0.00 C HETATM 100 OAB 4FU A 6 24.211 7.272 2.472 1.00 0.00 O HETATM 101 O1 4FU A 6 26.610 9.848 5.190 1.00 0.00 O ATOM 112 N GLY A 7 24.940 8.449 4.763 1.00 0.00 N ATOM 113 CA GLY A 7 24.679 8.114 6.163 1.00 0.00 C ATOM 114 C GLY A 7 23.210 7.767 6.347 1.00 0.00 C ATOM 115 O GLY A 7 22.711 7.674 7.468 1.00 0.00 O ATOM 0 HA2 GLY A 7 25.301 7.272 6.467 1.00 0.00 H new ATOM 0 HA3 GLY A 7 24.946 8.955 6.803 1.00 0.00 H new ATOM 119 N VAL A 8 22.528 7.593 5.227 1.00 0.00 N ATOM 120 CA VAL A 8 21.104 7.270 5.231 1.00 0.00 C ATOM 121 C VAL A 8 20.835 6.058 6.116 1.00 0.00 C ATOM 122 O VAL A 8 21.703 5.623 6.872 1.00 0.00 O ATOM 123 CB VAL A 8 20.633 6.971 3.806 1.00 0.00 C ATOM 124 CG1 VAL A 8 20.913 8.182 2.908 1.00 0.00 C ATOM 125 CG2 VAL A 8 21.368 5.735 3.270 1.00 0.00 C ATOM 0 H VAL A 8 22.938 7.670 4.296 1.00 0.00 H new ATOM 0 HA VAL A 8 20.557 8.127 5.625 1.00 0.00 H new ATOM 0 HB VAL A 8 19.561 6.772 3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 8 20.577 7.968 1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 8 20.378 9.051 3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.983 8.389 2.900 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.032 5.523 2.255 1.00 0.00 H new ATOM 0 HG22 VAL A 8 22.441 5.924 3.264 1.00 0.00 H new ATOM 0 HG23 VAL A 8 21.154 4.879 3.909 1.00 0.00 H new ATOM 135 N THR A 9 19.622 5.519 6.023 1.00 0.00 N ATOM 136 CA THR A 9 19.246 4.362 6.831 1.00 0.00 C ATOM 137 C THR A 9 20.371 3.328 6.849 1.00 0.00 C ATOM 138 O THR A 9 21.333 3.420 6.085 1.00 0.00 O ATOM 139 CB THR A 9 17.968 3.720 6.288 1.00 0.00 C ATOM 140 OG1 THR A 9 17.602 2.628 7.120 1.00 0.00 O ATOM 141 CG2 THR A 9 18.220 3.206 4.875 1.00 0.00 C ATOM 0 H THR A 9 18.888 5.861 5.402 1.00 0.00 H new ATOM 0 HA THR A 9 19.066 4.707 7.849 1.00 0.00 H new ATOM 0 HB THR A 9 17.167 4.459 6.273 1.00 0.00 H new ATOM 0 HG1 THR A 9 16.741 2.265 6.824 1.00 0.00 H new ATOM 0 HG21 THR A 9 17.310 2.748 4.487 1.00 0.00 H new ATOM 0 HG22 THR A 9 18.511 4.037 4.232 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.019 2.465 4.894 1.00 0.00 H new ATOM 149 N ILE A 10 20.246 2.360 7.750 1.00 0.00 N ATOM 150 CA ILE A 10 21.250 1.303 7.915 1.00 0.00 C ATOM 151 C ILE A 10 20.806 -0.019 7.279 1.00 0.00 C ATOM 152 O ILE A 10 21.604 -0.729 6.646 1.00 0.00 O ATOM 153 CB ILE A 10 21.484 1.094 9.412 1.00 0.00 C ATOM 154 CG1 ILE A 10 22.028 2.392 10.024 1.00 0.00 C ATOM 155 CG2 ILE A 10 22.467 -0.057 9.610 1.00 0.00 C ATOM 156 CD1 ILE A 10 22.187 2.238 11.541 1.00 0.00 C ATOM 0 H ILE A 10 19.452 2.281 8.386 1.00 0.00 H new ATOM 0 HA ILE A 10 22.166 1.614 7.412 1.00 0.00 H new ATOM 0 HB ILE A 10 20.548 0.841 9.910 1.00 0.00 H new ATOM 0 HG12 ILE A 10 22.989 2.640 9.574 1.00 0.00 H new ATOM 0 HG13 ILE A 10 21.351 3.218 9.804 1.00 0.00 H new ATOM 0 HG21 ILE A 10 22.638 -0.211 10.676 1.00 0.00 H new ATOM 0 HG22 ILE A 10 22.055 -0.967 9.174 1.00 0.00 H new ATOM 0 HG23 ILE A 10 23.412 0.183 9.122 1.00 0.00 H new ATOM 0 HD11 ILE A 10 22.574 3.166 11.962 1.00 0.00 H new ATOM 0 HD12 ILE A 10 21.218 2.013 11.987 1.00 0.00 H new ATOM 0 HD13 ILE A 10 22.882 1.426 11.753 1.00 0.00 H new ATOM 168 N ARG A 11 19.541 -0.355 7.489 1.00 0.00 N ATOM 169 CA ARG A 11 18.974 -1.590 6.983 1.00 0.00 C ATOM 170 C ARG A 11 18.856 -1.591 5.460 1.00 0.00 C ATOM 171 O ARG A 11 17.844 -2.024 4.907 1.00 0.00 O ATOM 172 CB ARG A 11 17.603 -1.780 7.621 1.00 0.00 C ATOM 173 CG ARG A 11 16.723 -0.580 7.275 1.00 0.00 C ATOM 174 CD ARG A 11 15.364 -0.743 7.944 1.00 0.00 C ATOM 175 NE ARG A 11 14.707 -1.952 7.474 1.00 0.00 N ATOM 176 CZ ARG A 11 13.525 -2.300 7.954 1.00 0.00 C ATOM 177 NH1 ARG A 11 12.929 -3.375 7.519 1.00 0.00 N ATOM 178 NH2 ARG A 11 12.970 -1.564 8.875 1.00 0.00 N ATOM 0 H ARG A 11 18.883 0.221 8.014 1.00 0.00 H new ATOM 0 HA ARG A 11 19.638 -2.414 7.243 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.144 -2.700 7.260 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.701 -1.876 8.702 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.198 0.342 7.610 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.602 -0.502 6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.488 -0.786 9.026 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.740 0.124 7.729 1.00 0.00 H new ATOM 0 HE ARG A 11 15.160 -2.535 6.770 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.374 -3.952 6.805 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.017 -3.639 7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.447 -0.730 9.218 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.058 -1.822 9.253 1.00 0.00 H new ATOM 192 N MET A 12 19.905 -1.124 4.785 1.00 0.00 N ATOM 193 CA MET A 12 19.924 -1.091 3.320 1.00 0.00 C ATOM 194 C MET A 12 20.796 -2.241 2.825 1.00 0.00 C ATOM 195 O MET A 12 21.982 -2.313 3.149 1.00 0.00 O ATOM 196 CB MET A 12 20.478 0.274 2.855 1.00 0.00 C ATOM 197 CG MET A 12 20.467 0.419 1.318 1.00 0.00 C ATOM 198 SD MET A 12 21.572 -0.775 0.523 1.00 0.00 S ATOM 199 CE MET A 12 21.258 -0.270 -1.186 1.00 0.00 C ATOM 0 H MET A 12 20.751 -0.764 5.226 1.00 0.00 H new ATOM 0 HA MET A 12 18.921 -1.208 2.911 1.00 0.00 H new ATOM 0 HB2 MET A 12 19.884 1.074 3.297 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.498 0.394 3.222 1.00 0.00 H new ATOM 0 HG2 MET A 12 19.452 0.278 0.947 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.768 1.431 1.046 1.00 0.00 H new ATOM 0 HE1 MET A 12 22.006 -0.717 -1.841 1.00 0.00 H new ATOM 0 HE2 MET A 12 20.265 -0.604 -1.488 1.00 0.00 H new ATOM 0 HE3 MET A 12 21.313 0.816 -1.260 1.00 0.00 H new ATOM 209 N ARG A 13 20.200 -3.151 2.051 1.00 0.00 N ATOM 210 CA ARG A 13 20.927 -4.308 1.530 1.00 0.00 C ATOM 211 C ARG A 13 21.127 -4.142 0.026 1.00 0.00 C ATOM 212 O ARG A 13 21.865 -3.268 -0.423 1.00 0.00 O ATOM 213 CB ARG A 13 20.112 -5.572 1.847 1.00 0.00 C ATOM 214 CG ARG A 13 20.878 -6.845 1.445 1.00 0.00 C ATOM 215 CD ARG A 13 20.035 -8.076 1.791 1.00 0.00 C ATOM 216 NE ARG A 13 19.811 -8.180 3.233 1.00 0.00 N ATOM 217 CZ ARG A 13 19.071 -9.161 3.739 1.00 0.00 C ATOM 218 NH1 ARG A 13 18.907 -9.253 5.031 1.00 0.00 N ATOM 219 NH2 ARG A 13 18.508 -10.030 2.947 1.00 0.00 N ATOM 0 H ARG A 13 19.220 -3.108 1.773 1.00 0.00 H new ATOM 0 HA ARG A 13 21.910 -4.393 1.994 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.884 -5.603 2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.160 -5.536 1.318 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.097 -6.829 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.834 -6.887 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.076 -8.019 1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.537 -8.975 1.433 1.00 0.00 H new ATOM 0 HE ARG A 13 20.228 -7.490 3.858 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.347 -8.572 5.651 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.339 -10.005 5.421 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.635 -9.957 1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.940 -10.782 3.337 1.00 0.00 H new HETATM 233 N DAL A 14 20.469 -4.985 -0.732 1.00 0.00 N HETATM 234 CA DAL A 14 20.561 -4.944 -2.185 1.00 0.00 C HETATM 235 CB DAL A 14 19.739 -3.773 -2.726 1.00 0.00 C HETATM 236 C DAL A 14 20.051 -6.244 -2.788 1.00 0.00 C HETATM 237 O DAL A 14 20.075 -7.292 -2.143 1.00 0.00 O HETATM 0 HB3 DAL A 14 18.696 -3.896 -2.435 1.00 0.00 H new HETATM 0 HB2 DAL A 14 20.122 -2.839 -2.315 1.00 0.00 H new HETATM 0 HB1 DAL A 14 19.812 -3.748 -3.813 1.00 0.00 H new HETATM 0 HA DAL A 14 21.607 -4.813 -2.462 1.00 0.00 H new ATOM 243 N SER A 15 19.596 -6.169 -4.029 1.00 0.00 N ATOM 244 CA SER A 15 19.089 -7.347 -4.714 1.00 0.00 C ATOM 245 C SER A 15 20.188 -8.388 -4.867 1.00 0.00 C ATOM 246 O SER A 15 19.983 -9.577 -4.617 1.00 0.00 O ATOM 247 CB SER A 15 18.547 -6.962 -6.090 1.00 0.00 C ATOM 248 OG SER A 15 18.058 -8.125 -6.745 1.00 0.00 O ATOM 0 H SER A 15 19.567 -5.311 -4.579 1.00 0.00 H new ATOM 0 HA SER A 15 18.282 -7.773 -4.117 1.00 0.00 H new ATOM 0 HB2 SER A 15 17.749 -6.227 -5.986 1.00 0.00 H new ATOM 0 HB3 SER A 15 19.333 -6.498 -6.686 1.00 0.00 H new ATOM 0 HG SER A 15 17.708 -7.881 -7.627 1.00 0.00 H new ATOM 254 N HIS A 16 21.356 -7.922 -5.275 1.00 0.00 N ATOM 255 CA HIS A 16 22.507 -8.798 -5.466 1.00 0.00 C ATOM 256 C HIS A 16 23.014 -9.314 -4.129 1.00 0.00 C ATOM 257 O HIS A 16 23.421 -10.469 -3.997 1.00 0.00 O ATOM 258 CB HIS A 16 23.630 -8.042 -6.180 1.00 0.00 C ATOM 259 CG HIS A 16 23.162 -7.614 -7.545 1.00 0.00 C ATOM 260 ND1 HIS A 16 22.096 -6.746 -7.721 1.00 0.00 N ATOM 261 CD2 HIS A 16 23.610 -7.919 -8.808 1.00 0.00 C ATOM 262 CE1 HIS A 16 21.939 -6.558 -9.044 1.00 0.00 C ATOM 263 NE2 HIS A 16 22.836 -7.250 -9.752 1.00 0.00 N ATOM 0 H HIS A 16 21.536 -6.940 -5.482 1.00 0.00 H new ATOM 0 HA HIS A 16 22.195 -9.645 -6.076 1.00 0.00 H new ATOM 0 HB2 HIS A 16 23.924 -7.170 -5.595 1.00 0.00 H new ATOM 0 HB3 HIS A 16 24.511 -8.678 -6.269 1.00 0.00 H new ATOM 0 HD2 HIS A 16 24.436 -8.577 -9.034 1.00 0.00 H new ATOM 0 HE1 HIS A 16 21.180 -5.925 -9.480 1.00 0.00 H new ATOM 0 HE2 HIS A 16 22.933 -7.281 -10.767 1.00 0.00 H new HETATM 271 N DAL A 17 22.989 -8.434 -3.153 1.00 0.00 N HETATM 272 CA DAL A 17 23.448 -8.759 -1.808 1.00 0.00 C HETATM 273 CB DAL A 17 22.388 -9.586 -1.076 1.00 0.00 C HETATM 274 C DAL A 17 23.724 -7.474 -1.032 1.00 0.00 C HETATM 275 O DAL A 17 22.954 -6.518 -1.113 1.00 0.00 O HETATM 0 HB3 DAL A 17 21.462 -9.014 -1.009 1.00 0.00 H new HETATM 0 HB2 DAL A 17 22.205 -10.510 -1.624 1.00 0.00 H new HETATM 0 HB1 DAL A 17 22.741 -9.823 -0.072 1.00 0.00 H new HETATM 0 HA DAL A 17 24.366 -9.342 -1.879 1.00 0.00 H new ATOM 281 N PHE A 18 24.829 -7.451 -0.281 1.00 0.00 N ATOM 282 CA PHE A 18 25.201 -6.268 0.503 1.00 0.00 C ATOM 283 C PHE A 18 26.313 -5.448 -0.162 1.00 0.00 C ATOM 284 O PHE A 18 27.425 -5.916 -0.377 1.00 0.00 O ATOM 285 CB PHE A 18 25.597 -6.672 1.932 1.00 0.00 C ATOM 286 CG PHE A 18 26.747 -7.680 2.012 1.00 0.00 C ATOM 287 CD1 PHE A 18 27.192 -8.049 3.286 1.00 0.00 C ATOM 288 CD2 PHE A 18 27.357 -8.260 0.876 1.00 0.00 C ATOM 289 CE1 PHE A 18 28.229 -8.971 3.438 1.00 0.00 C ATOM 290 CE2 PHE A 18 28.396 -9.183 1.038 1.00 0.00 C ATOM 291 CZ PHE A 18 28.829 -9.535 2.316 1.00 0.00 C ATOM 0 H PHE A 18 25.479 -8.233 -0.199 1.00 0.00 H new ATOM 0 HA PHE A 18 24.323 -5.624 0.549 1.00 0.00 H new ATOM 0 HB2 PHE A 18 25.878 -5.775 2.485 1.00 0.00 H new ATOM 0 HB3 PHE A 18 24.725 -7.095 2.431 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.729 -7.616 4.160 1.00 0.00 H new ATOM 0 HD2 PHE A 18 27.022 -7.991 -0.115 1.00 0.00 H new ATOM 0 HE1 PHE A 18 28.566 -9.247 4.426 1.00 0.00 H new ATOM 0 HE2 PHE A 18 28.864 -9.624 0.171 1.00 0.00 H new ATOM 0 HZ PHE A 18 29.632 -10.247 2.435 1.00 0.00 H new ATOM 301 N TRP A 19 25.988 -4.205 -0.527 1.00 0.00 N ATOM 302 CA TRP A 19 26.963 -3.346 -1.200 1.00 0.00 C ATOM 303 C TRP A 19 26.784 -1.879 -0.808 1.00 0.00 C ATOM 304 O TRP A 19 25.894 -1.539 -0.033 1.00 0.00 O ATOM 305 CB TRP A 19 26.787 -3.416 -2.703 1.00 0.00 C ATOM 306 CG TRP A 19 26.879 -4.818 -3.208 1.00 0.00 C ATOM 307 CD1 TRP A 19 26.002 -5.817 -2.941 1.00 0.00 C ATOM 308 CD2 TRP A 19 27.906 -5.392 -4.050 1.00 0.00 C ATOM 309 NE1 TRP A 19 26.429 -6.965 -3.581 1.00 0.00 N ATOM 310 CE2 TRP A 19 27.603 -6.755 -4.274 1.00 0.00 C ATOM 311 CE3 TRP A 19 29.060 -4.859 -4.634 1.00 0.00 C ATOM 312 CZ2 TRP A 19 28.425 -7.564 -5.056 1.00 0.00 C ATOM 313 CZ3 TRP A 19 29.890 -5.669 -5.424 1.00 0.00 C ATOM 314 CH2 TRP A 19 29.574 -7.019 -5.633 1.00 0.00 C ATOM 0 H TRP A 19 25.075 -3.778 -0.371 1.00 0.00 H new ATOM 0 HA TRP A 19 27.948 -3.703 -0.898 1.00 0.00 H new ATOM 0 HB2 TRP A 19 25.819 -2.994 -2.976 1.00 0.00 H new ATOM 0 HB3 TRP A 19 27.549 -2.805 -3.187 1.00 0.00 H new ATOM 0 HD1 TRP A 19 25.116 -5.730 -2.329 1.00 0.00 H new ATOM 0 HE1 TRP A 19 25.937 -7.858 -3.545 1.00 0.00 H new ATOM 0 HE3 TRP A 19 29.313 -3.821 -4.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 28.176 -8.603 -5.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 30.778 -5.250 -5.874 1.00 0.00 H new ATOM 0 HH2 TRP A 19 30.219 -7.637 -6.240 1.00 0.00 H new ATOM 325 N VAL A 20 27.617 -1.000 -1.396 1.00 0.00 N ATOM 326 CA VAL A 20 27.519 0.443 -1.138 1.00 0.00 C ATOM 327 C VAL A 20 27.523 1.197 -2.470 1.00 0.00 C ATOM 328 O VAL A 20 28.507 1.177 -3.203 1.00 0.00 O ATOM 329 CB VAL A 20 28.679 0.902 -0.237 1.00 0.00 C ATOM 330 CG1 VAL A 20 30.024 0.574 -0.888 1.00 0.00 C ATOM 331 CG2 VAL A 20 28.584 2.412 -0.010 1.00 0.00 C ATOM 0 H VAL A 20 28.357 -1.263 -2.046 1.00 0.00 H new ATOM 0 HA VAL A 20 26.587 0.660 -0.617 1.00 0.00 H new ATOM 0 HB VAL A 20 28.609 0.378 0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 20 30.833 0.905 -0.238 1.00 0.00 H new ATOM 0 HG12 VAL A 20 30.100 -0.502 -1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 20 30.098 1.085 -1.848 1.00 0.00 H new ATOM 0 HG21 VAL A 20 29.406 2.736 0.628 1.00 0.00 H new ATOM 0 HG22 VAL A 20 28.643 2.928 -0.968 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.635 2.649 0.472 1.00 0.00 H new ATOM 341 N GLN A 21 26.394 1.839 -2.796 1.00 0.00 N ATOM 342 CA GLN A 21 26.265 2.558 -4.072 1.00 0.00 C ATOM 343 C GLN A 21 25.556 3.904 -3.876 1.00 0.00 C ATOM 344 O GLN A 21 24.459 3.955 -3.328 1.00 0.00 O ATOM 345 CB GLN A 21 25.481 1.666 -5.057 1.00 0.00 C ATOM 346 CG GLN A 21 24.061 1.376 -4.573 1.00 0.00 C ATOM 347 CD GLN A 21 24.101 0.660 -3.239 1.00 0.00 C ATOM 348 OE1 GLN A 21 23.603 1.249 -2.203 1.00 0.00 O flip ATOM 349 NE2 GLN A 21 24.639 -0.442 -3.133 1.00 0.00 N flip ATOM 0 H GLN A 21 25.565 1.876 -2.203 1.00 0.00 H new ATOM 0 HA GLN A 21 27.256 2.771 -4.473 1.00 0.00 H new ATOM 0 HB2 GLN A 21 25.438 2.154 -6.031 1.00 0.00 H new ATOM 0 HB3 GLN A 21 26.014 0.726 -5.195 1.00 0.00 H new ATOM 0 HG2 GLN A 21 23.504 2.308 -4.478 1.00 0.00 H new ATOM 0 HG3 GLN A 21 23.536 0.764 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 21 25.030 -0.900 -3.956 1.00 0.00 H new ATOM 0 HE22 GLN A 21 24.694 -0.897 -2.222 1.00 0.00 H new ATOM 358 N VAL A 22 26.206 5.009 -4.292 1.00 0.00 N ATOM 359 CA VAL A 22 25.611 6.344 -4.112 1.00 0.00 C ATOM 360 C VAL A 22 26.122 7.371 -5.132 1.00 0.00 C ATOM 361 O VAL A 22 27.249 7.259 -5.612 1.00 0.00 O ATOM 362 CB VAL A 22 25.972 6.857 -2.710 1.00 0.00 C ATOM 363 CG1 VAL A 22 25.354 5.944 -1.655 1.00 0.00 C ATOM 364 CG2 VAL A 22 27.501 6.832 -2.570 1.00 0.00 C ATOM 0 H VAL A 22 27.120 5.004 -4.744 1.00 0.00 H new ATOM 0 HA VAL A 22 24.535 6.237 -4.252 1.00 0.00 H new ATOM 0 HB VAL A 22 25.592 7.869 -2.571 1.00 0.00 H new ATOM 0 HG11 VAL A 22 25.612 6.310 -0.661 1.00 0.00 H new ATOM 0 HG12 VAL A 22 24.270 5.937 -1.770 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.738 4.932 -1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 22 27.782 7.193 -1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 22 27.862 5.812 -2.700 1.00 0.00 H new ATOM 0 HG23 VAL A 22 27.946 7.474 -3.330 1.00 0.00 H new HETATM 374 N DPR A 23 25.355 8.412 -5.410 1.00 0.00 N HETATM 375 CA DPR A 23 25.795 9.513 -6.318 1.00 0.00 C HETATM 376 CB DPR A 23 24.475 10.083 -6.818 1.00 0.00 C HETATM 377 CG DPR A 23 23.555 9.951 -5.647 1.00 0.00 C HETATM 378 CD DPR A 23 23.975 8.662 -4.918 1.00 0.00 C HETATM 379 C DPR A 23 26.680 9.048 -7.467 1.00 0.00 C HETATM 380 O DPR A 23 26.191 8.491 -8.446 1.00 0.00 O HETATM 0 HG3 DPR A 23 23.636 10.816 -4.988 1.00 0.00 H new HETATM 0 HG2 DPR A 23 22.516 9.894 -5.972 1.00 0.00 H new HETATM 0 HD3 DPR A 23 23.309 7.833 -5.156 1.00 0.00 H new HETATM 0 HD2 DPR A 23 23.953 8.789 -3.836 1.00 0.00 H new HETATM 0 HB3 DPR A 23 24.581 11.123 -7.127 1.00 0.00 H new HETATM 0 HB2 DPR A 23 24.104 9.531 -7.681 1.00 0.00 H new HETATM 0 HA DPR A 23 26.425 10.238 -5.803 1.00 0.00 H new HETATM 388 CAA 4G6 A 24 30.204 8.358 -7.576 1.00 0.00 C HETATM 389 CAF 4G6 A 24 29.015 8.997 -8.297 1.00 0.00 C HETATM 390 CAB 4G6 A 24 29.498 10.276 -8.983 1.00 0.00 C HETATM 391 NAD 4G6 A 24 27.964 9.324 -7.320 1.00 0.00 N HETATM 392 CAE 4G6 A 24 28.529 8.024 -9.373 1.00 0.00 C HETATM 393 NAC 4G6 A 24 28.098 6.747 -8.789 1.00 0.00 N ATOM 404 N LYS A 25 29.005 3.615 -8.188 1.00 0.00 N ATOM 405 CA LYS A 25 27.876 4.343 -8.772 1.00 0.00 C ATOM 406 C LYS A 25 28.353 5.640 -9.413 1.00 0.00 C ATOM 407 O LYS A 25 28.951 5.624 -10.489 1.00 0.00 O ATOM 408 CB LYS A 25 26.782 4.609 -7.714 1.00 0.00 C ATOM 409 CG LYS A 25 25.537 5.296 -8.316 1.00 0.00 C ATOM 410 CD LYS A 25 24.835 4.479 -9.433 1.00 0.00 C ATOM 411 CE LYS A 25 24.351 3.085 -8.973 1.00 0.00 C ATOM 412 NZ LYS A 25 25.487 2.170 -8.644 1.00 0.00 N ATOM 0 HA LYS A 25 27.434 3.723 -9.552 1.00 0.00 H new ATOM 0 HB2 LYS A 25 26.487 3.665 -7.255 1.00 0.00 H new ATOM 0 HB3 LYS A 25 27.191 5.235 -6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 25 24.820 5.488 -7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 25 25.831 6.265 -8.720 1.00 0.00 H new ATOM 0 HD2 LYS A 25 23.981 5.046 -9.804 1.00 0.00 H new ATOM 0 HD3 LYS A 25 25.524 4.357 -10.269 1.00 0.00 H new ATOM 0 HE2 LYS A 25 23.711 3.196 -8.097 1.00 0.00 H new ATOM 0 HE3 LYS A 25 23.742 2.637 -9.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 25.119 1.219 -8.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 26.139 2.122 -9.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 25.994 2.532 -7.811 1.00 0.00 H new ATOM 426 N GLU A 26 30.331 1.649 -6.788 1.00 0.00 N ATOM 427 CA GLU A 26 30.741 3.039 -6.618 1.00 0.00 C ATOM 428 C GLU A 26 29.591 3.950 -7.033 1.00 0.00 C ATOM 429 O GLU A 26 29.251 4.903 -6.327 1.00 0.00 O ATOM 430 CB GLU A 26 31.977 3.356 -7.475 1.00 0.00 C ATOM 431 CG GLU A 26 33.165 2.467 -7.073 1.00 0.00 C ATOM 432 CD GLU A 26 32.850 0.993 -7.306 1.00 0.00 C ATOM 433 OE1 GLU A 26 32.554 0.643 -8.436 1.00 0.00 O ATOM 434 OE2 GLU A 26 32.923 0.233 -6.354 1.00 0.00 O ATOM 0 HA GLU A 26 30.997 3.204 -5.571 1.00 0.00 H new ATOM 0 HB2 GLU A 26 31.743 3.203 -8.529 1.00 0.00 H new ATOM 0 HB3 GLU A 26 32.247 4.406 -7.357 1.00 0.00 H new ATOM 0 HG2 GLU A 26 34.046 2.749 -7.649 1.00 0.00 H new ATOM 0 HG3 GLU A 26 33.406 2.629 -6.022 1.00 0.00 H new ATOM 441 N PHE A 27 30.852 -1.649 -5.610 1.00 0.00 N ATOM 442 CA PHE A 27 29.925 -0.647 -6.131 1.00 0.00 C ATOM 443 C PHE A 27 30.425 0.756 -5.804 1.00 0.00 C ATOM 444 O PHE A 27 30.861 1.029 -4.686 1.00 0.00 O ATOM 445 CB PHE A 27 28.520 -0.782 -5.559 1.00 0.00 C ATOM 446 CG PHE A 27 27.810 -2.074 -5.902 1.00 0.00 C ATOM 447 CD1 PHE A 27 26.556 -2.275 -5.326 1.00 0.00 C ATOM 448 CD2 PHE A 27 28.353 -3.055 -6.749 1.00 0.00 C ATOM 449 CE1 PHE A 27 25.841 -3.432 -5.566 1.00 0.00 C ATOM 450 CE2 PHE A 27 27.625 -4.224 -7.000 1.00 0.00 C ATOM 451 CZ PHE A 27 26.372 -4.410 -6.405 1.00 0.00 C ATOM 0 HA PHE A 27 29.880 -0.813 -7.207 1.00 0.00 H new ATOM 0 HB2 PHE A 27 28.576 -0.693 -4.474 1.00 0.00 H new ATOM 0 HB3 PHE A 27 27.917 0.052 -5.917 1.00 0.00 H new ATOM 0 HD1 PHE A 27 26.138 -1.515 -4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 27 29.322 -2.909 -7.202 1.00 0.00 H new ATOM 0 HE1 PHE A 27 24.875 -3.578 -5.106 1.00 0.00 H new ATOM 0 HE2 PHE A 27 28.030 -4.983 -7.653 1.00 0.00 H new ATOM 0 HZ PHE A 27 25.814 -5.315 -6.597 1.00 0.00 H new ATOM 461 N LYS A 28 31.512 -4.072 -3.425 1.00 0.00 N ATOM 462 CA LYS A 28 32.129 -2.856 -3.942 1.00 0.00 C ATOM 463 C LYS A 28 31.084 -1.801 -4.309 1.00 0.00 C ATOM 464 O LYS A 28 30.547 -1.121 -3.438 1.00 0.00 O ATOM 465 CB LYS A 28 32.983 -3.181 -5.181 1.00 0.00 C ATOM 466 CG LYS A 28 34.078 -4.223 -4.872 1.00 0.00 C ATOM 467 CD LYS A 28 35.074 -3.711 -3.821 1.00 0.00 C ATOM 468 CE LYS A 28 36.158 -4.766 -3.609 1.00 0.00 C ATOM 469 NZ LYS A 28 37.125 -4.280 -2.585 1.00 0.00 N ATOM 0 HA LYS A 28 32.760 -2.449 -3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 28 32.339 -3.557 -5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.447 -2.267 -5.551 1.00 0.00 H new ATOM 0 HG2 LYS A 28 33.614 -5.143 -4.515 1.00 0.00 H new ATOM 0 HG3 LYS A 28 34.613 -4.471 -5.789 1.00 0.00 H new ATOM 0 HD2 LYS A 28 35.521 -2.773 -4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 28 34.559 -3.506 -2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 28 35.709 -5.705 -3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 28 36.675 -4.967 -4.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 37.865 -4.996 -2.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 37.561 -3.394 -2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 36.625 -4.110 -1.689 1.00 0.00 H new ATOM 483 N HIS A 29 31.611 -6.906 -2.398 1.00 0.00 N ATOM 484 CA HIS A 29 30.975 -5.767 -1.750 1.00 0.00 C ATOM 485 C HIS A 29 31.667 -4.460 -2.151 1.00 0.00 C ATOM 486 O HIS A 29 32.337 -3.826 -1.337 1.00 0.00 O ATOM 487 CB HIS A 29 31.047 -5.959 -0.235 1.00 0.00 C ATOM 488 CG HIS A 29 30.296 -4.864 0.460 1.00 0.00 C ATOM 489 ND1 HIS A 29 30.655 -3.530 0.359 1.00 0.00 N ATOM 490 CD2 HIS A 29 29.190 -4.897 1.266 1.00 0.00 C ATOM 491 CE1 HIS A 29 29.779 -2.819 1.090 1.00 0.00 C ATOM 492 NE2 HIS A 29 28.864 -3.604 1.666 1.00 0.00 N ATOM 0 HA HIS A 29 29.934 -5.706 -2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 29 30.627 -6.928 0.037 1.00 0.00 H new ATOM 0 HB3 HIS A 29 32.087 -5.960 0.090 1.00 0.00 H new ATOM 0 HD1 HIS A 29 31.441 -3.155 -0.173 1.00 0.00 H new ATOM 0 HD2 HIS A 29 28.652 -5.790 1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 29 29.811 -1.745 1.198 1.00 0.00 H new HETATM 500 C ACE A 30 32.933 -6.987 -2.524 1.00 0.00 C HETATM 501 O ACE A 30 33.700 -6.119 -2.106 1.00 0.00 O HETATM 502 CH3 ACE A 30 33.473 -8.235 -3.214 1.00 0.00 C HETATM 0 H1 ACE A 30 33.165 -9.120 -2.658 1.00 0.00 H new HETATM 0 H2 ACE A 30 33.080 -8.289 -4.229 1.00 0.00 H new HETATM 0 H3 ACE A 30 34.561 -8.189 -3.249 1.00 0.00 H new TER 506 ACE A 30