USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 229 hydrogens (5 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.972 K(o=-0.97,f=-1.6) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -170:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.957 10.208 -1.440 1.00 43.23 C HETATM 2 O ACE A 1 -0.971 9.952 -2.644 1.00 42.15 O HETATM 3 CH3 ACE A 1 -1.929 9.598 -0.490 1.00 62.22 C HETATM 0 H1 ACE A 1 -1.390 9.029 0.267 1.00 62.22 H new HETATM 0 H2 ACE A 1 -2.509 10.385 -0.008 1.00 62.22 H new HETATM 0 H3 ACE A 1 -2.600 8.933 -1.033 1.00 62.22 H new ATOM 7 N LYS A 2 -0.082 11.043 -0.890 1.00 21.04 N ATOM 8 CA LYS A 2 0.935 11.720 -1.685 1.00 3.30 C ATOM 9 C LYS A 2 1.811 12.608 -0.806 1.00 40.05 C ATOM 10 O LYS A 2 3.008 12.757 -1.055 1.00 75.54 O ATOM 11 CB LYS A 2 0.278 12.560 -2.783 1.00 2.24 C ATOM 12 CG LYS A 2 -0.892 13.394 -2.292 1.00 13.44 C ATOM 13 CD LYS A 2 -1.359 14.378 -3.351 1.00 52.22 C ATOM 14 CE LYS A 2 -2.860 14.614 -3.270 1.00 44.22 C ATOM 15 NZ LYS A 2 -3.200 15.693 -2.302 1.00 1.12 N ATOM 0 H LYS A 2 -0.057 11.267 0.105 1.00 21.04 H new ATOM 0 HA LYS A 2 1.566 10.960 -2.146 1.00 3.30 H new ATOM 0 HB2 LYS A 2 1.026 13.221 -3.220 1.00 2.24 H new ATOM 0 HB3 LYS A 2 -0.066 11.899 -3.578 1.00 2.24 H new ATOM 0 HG2 LYS A 2 -1.717 12.738 -2.015 1.00 13.44 H new ATOM 0 HG3 LYS A 2 -0.601 13.937 -1.393 1.00 13.44 H new ATOM 0 HD2 LYS A 2 -0.834 15.325 -3.226 1.00 52.22 H new ATOM 0 HD3 LYS A 2 -1.102 13.999 -4.340 1.00 52.22 H new ATOM 0 HE2 LYS A 2 -3.240 14.878 -4.257 1.00 44.22 H new ATOM 0 HE3 LYS A 2 -3.357 13.690 -2.974 1.00 44.22 H new ATOM 0 HZ1 LYS A 2 -4.231 15.823 -2.276 1.00 1.12 H new ATOM 0 HZ2 LYS A 2 -2.860 15.430 -1.355 1.00 1.12 H new ATOM 0 HZ3 LYS A 2 -2.746 16.581 -2.598 1.00 1.12 H new ATOM 29 N ARG A 3 1.207 13.195 0.222 1.00 25.41 N ATOM 30 CA ARG A 3 1.933 14.067 1.137 1.00 10.24 C ATOM 31 C ARG A 3 2.369 13.304 2.385 1.00 44.33 C ATOM 32 O ARG A 3 2.705 13.905 3.406 1.00 51.11 O ATOM 33 CB ARG A 3 1.063 15.261 1.535 1.00 31.00 C ATOM 34 CG ARG A 3 1.795 16.592 1.484 1.00 60.00 C ATOM 35 CD ARG A 3 2.898 16.662 2.529 1.00 71.43 C ATOM 36 NE ARG A 3 3.572 17.957 2.528 1.00 51.25 N ATOM 37 CZ ARG A 3 3.090 19.037 3.133 1.00 22.34 C ATOM 38 NH1 ARG A 3 1.938 18.976 3.786 1.00 74.00 N ATOM 39 NH2 ARG A 3 3.762 20.180 3.088 1.00 40.13 N ATOM 0 H ARG A 3 0.217 13.083 0.442 1.00 25.41 H new ATOM 0 HA ARG A 3 2.824 14.429 0.624 1.00 10.24 H new ATOM 0 HB2 ARG A 3 0.198 15.306 0.873 1.00 31.00 H new ATOM 0 HB3 ARG A 3 0.684 15.103 2.545 1.00 31.00 H new ATOM 0 HG2 ARG A 3 2.223 16.735 0.492 1.00 60.00 H new ATOM 0 HG3 ARG A 3 1.087 17.404 1.646 1.00 60.00 H new ATOM 0 HD2 ARG A 3 2.475 16.475 3.516 1.00 71.43 H new ATOM 0 HD3 ARG A 3 3.627 15.874 2.340 1.00 71.43 H new ATOM 0 HE ARG A 3 4.462 18.037 2.036 1.00 51.25 H new ATOM 0 HH11 ARG A 3 1.420 18.098 3.825 1.00 74.00 H new ATOM 0 HH12 ARG A 3 1.570 19.807 4.250 1.00 74.00 H new ATOM 0 HH21 ARG A 3 4.650 20.230 2.588 1.00 40.13 H new ATOM 0 HH22 ARG A 3 3.391 21.009 3.553 1.00 40.13 H new ATOM 53 N ILE A 4 2.362 11.979 2.294 1.00 34.31 N ATOM 54 CA ILE A 4 2.757 11.135 3.415 1.00 61.43 C ATOM 55 C ILE A 4 3.996 10.313 3.074 1.00 51.31 C ATOM 56 O ILE A 4 4.739 9.894 3.960 1.00 33.24 O ATOM 57 CB ILE A 4 1.621 10.181 3.830 1.00 40.04 C ATOM 58 CG1 ILE A 4 0.308 10.952 3.978 1.00 34.31 C ATOM 59 CG2 ILE A 4 1.974 9.470 5.127 1.00 31.14 C ATOM 60 CD1 ILE A 4 0.352 12.020 5.048 1.00 15.01 C ATOM 0 H ILE A 4 2.087 11.466 1.456 1.00 34.31 H new ATOM 0 HA ILE A 4 2.983 11.802 4.247 1.00 61.43 H new ATOM 0 HB ILE A 4 1.493 9.430 3.051 1.00 40.04 H new ATOM 0 HG12 ILE A 4 0.059 11.415 3.023 1.00 34.31 H new ATOM 0 HG13 ILE A 4 -0.492 10.249 4.210 1.00 34.31 H new ATOM 0 HG21 ILE A 4 1.162 8.800 5.407 1.00 31.14 H new ATOM 0 HG22 ILE A 4 2.889 8.894 4.989 1.00 31.14 H new ATOM 0 HG23 ILE A 4 2.125 10.207 5.916 1.00 31.14 H new ATOM 0 HD11 ILE A 4 -0.612 12.526 5.097 1.00 15.01 H new ATOM 0 HD12 ILE A 4 0.570 11.560 6.012 1.00 15.01 H new ATOM 0 HD13 ILE A 4 1.130 12.745 4.807 1.00 15.01 H new ATOM 72 N GLY A 5 4.214 10.089 1.781 1.00 34.15 N ATOM 73 CA GLY A 5 5.365 9.320 1.346 1.00 52.13 C ATOM 74 C GLY A 5 6.458 10.193 0.762 1.00 54.24 C ATOM 75 O GLY A 5 6.970 11.091 1.431 1.00 72.50 O ATOM 0 H GLY A 5 3.614 10.426 1.028 1.00 34.15 H new ATOM 0 HA2 GLY A 5 5.764 8.760 2.191 1.00 52.13 H new ATOM 0 HA3 GLY A 5 5.050 8.590 0.600 1.00 52.13 H new ATOM 79 N VAL A 6 6.818 9.930 -0.491 1.00 34.24 N ATOM 80 CA VAL A 6 7.857 10.698 -1.165 1.00 23.11 C ATOM 81 C VAL A 6 7.365 11.231 -2.506 1.00 33.04 C ATOM 82 O VAL A 6 8.159 11.515 -3.402 1.00 3.31 O ATOM 83 CB VAL A 6 9.122 9.849 -1.396 1.00 13.13 C ATOM 84 CG1 VAL A 6 8.899 8.855 -2.525 1.00 33.43 C ATOM 85 CG2 VAL A 6 10.317 10.743 -1.690 1.00 53.30 C ATOM 0 H VAL A 6 6.405 9.191 -1.059 1.00 34.24 H new ATOM 0 HA VAL A 6 8.104 11.536 -0.513 1.00 23.11 H new ATOM 0 HB VAL A 6 9.333 9.287 -0.486 1.00 13.13 H new ATOM 0 HG11 VAL A 6 9.803 8.264 -2.674 1.00 33.43 H new ATOM 0 HG12 VAL A 6 8.071 8.193 -2.269 1.00 33.43 H new ATOM 0 HG13 VAL A 6 8.663 9.394 -3.443 1.00 33.43 H new ATOM 0 HG21 VAL A 6 11.202 10.127 -1.851 1.00 53.30 H new ATOM 0 HG22 VAL A 6 10.119 11.333 -2.585 1.00 53.30 H new ATOM 0 HG23 VAL A 6 10.488 11.411 -0.846 1.00 53.30 H new ATOM 95 N ARG A 7 6.049 11.364 -2.636 1.00 12.44 N ATOM 96 CA ARG A 7 5.450 11.863 -3.868 1.00 35.04 C ATOM 97 C ARG A 7 4.752 13.199 -3.631 1.00 12.22 C ATOM 98 O ARG A 7 3.606 13.394 -4.038 1.00 52.33 O ATOM 99 CB ARG A 7 4.451 10.845 -4.422 1.00 40.43 C ATOM 100 CG ARG A 7 5.104 9.706 -5.187 1.00 62.21 C ATOM 101 CD ARG A 7 4.111 9.008 -6.103 1.00 51.55 C ATOM 102 NE ARG A 7 4.394 7.581 -6.232 1.00 54.42 N ATOM 103 CZ ARG A 7 4.139 6.693 -5.278 1.00 73.22 C ATOM 104 NH1 ARG A 7 3.598 7.082 -4.132 1.00 2.40 N ATOM 105 NH2 ARG A 7 4.424 5.411 -5.470 1.00 43.32 N ATOM 0 H ARG A 7 5.378 11.133 -1.904 1.00 12.44 H new ATOM 0 HA ARG A 7 6.247 12.013 -4.596 1.00 35.04 H new ATOM 0 HB2 ARG A 7 3.871 10.432 -3.597 1.00 40.43 H new ATOM 0 HB3 ARG A 7 3.749 11.358 -5.080 1.00 40.43 H new ATOM 0 HG2 ARG A 7 5.935 10.092 -5.777 1.00 62.21 H new ATOM 0 HG3 ARG A 7 5.520 8.985 -4.483 1.00 62.21 H new ATOM 0 HD2 ARG A 7 3.102 9.144 -5.714 1.00 51.55 H new ATOM 0 HD3 ARG A 7 4.138 9.473 -7.088 1.00 51.55 H new ATOM 0 HE ARG A 7 4.810 7.248 -7.102 1.00 54.42 H new ATOM 0 HH11 ARG A 7 3.376 8.066 -3.981 1.00 2.40 H new ATOM 0 HH12 ARG A 7 3.403 6.397 -3.401 1.00 2.40 H new ATOM 0 HH21 ARG A 7 4.839 5.107 -6.351 1.00 43.32 H new ATOM 0 HH22 ARG A 7 4.228 4.730 -4.737 1.00 43.32 H new ATOM 119 N LEU A 8 5.450 14.116 -2.970 1.00 33.04 N ATOM 120 CA LEU A 8 4.898 15.434 -2.678 1.00 14.43 C ATOM 121 C LEU A 8 4.601 16.198 -3.965 1.00 23.24 C ATOM 122 O LEU A 8 5.118 15.881 -5.036 1.00 43.22 O ATOM 123 CB LEU A 8 5.869 16.235 -1.809 1.00 21.25 C ATOM 124 CG LEU A 8 5.711 16.067 -0.297 1.00 4.32 C ATOM 125 CD1 LEU A 8 6.095 14.658 0.127 1.00 40.00 C ATOM 126 CD2 LEU A 8 6.552 17.097 0.444 1.00 22.44 C ATOM 0 H LEU A 8 6.399 13.971 -2.626 1.00 33.04 H new ATOM 0 HA LEU A 8 3.963 15.296 -2.135 1.00 14.43 H new ATOM 0 HB2 LEU A 8 6.886 15.953 -2.081 1.00 21.25 H new ATOM 0 HB3 LEU A 8 5.755 17.292 -2.051 1.00 21.25 H new ATOM 0 HG LEU A 8 4.664 16.228 -0.040 1.00 4.32 H new ATOM 0 HD11 LEU A 8 5.976 14.558 1.206 1.00 40.00 H new ATOM 0 HD12 LEU A 8 5.451 13.938 -0.378 1.00 40.00 H new ATOM 0 HD13 LEU A 8 7.134 14.467 -0.143 1.00 40.00 H new ATOM 0 HD21 LEU A 8 6.428 16.963 1.519 1.00 22.44 H new ATOM 0 HD22 LEU A 8 7.602 16.967 0.181 1.00 22.44 H new ATOM 0 HD23 LEU A 8 6.230 18.100 0.164 1.00 22.44 H new ATOM 138 N PRO A 9 3.751 17.229 -3.858 1.00 52.54 N ATOM 139 CA PRO A 9 3.369 18.061 -5.003 1.00 52.53 C ATOM 140 C PRO A 9 4.519 18.933 -5.496 1.00 12.33 C ATOM 141 O PRO A 9 4.558 19.326 -6.661 1.00 1.21 O ATOM 142 CB PRO A 9 2.238 18.931 -4.448 1.00 41.21 C ATOM 143 CG PRO A 9 2.490 18.989 -2.981 1.00 42.10 C ATOM 144 CD PRO A 9 3.097 17.664 -2.612 1.00 70.44 C ATOM 0 HA PRO A 9 3.079 17.460 -5.865 1.00 52.53 H new ATOM 0 HB2 PRO A 9 2.250 19.927 -4.891 1.00 41.21 H new ATOM 0 HB3 PRO A 9 1.262 18.497 -4.665 1.00 41.21 H new ATOM 0 HG2 PRO A 9 3.164 19.809 -2.733 1.00 42.10 H new ATOM 0 HG3 PRO A 9 1.564 19.160 -2.432 1.00 42.10 H new ATOM 0 HD2 PRO A 9 3.813 17.763 -1.796 1.00 70.44 H new ATOM 0 HD3 PRO A 9 2.339 16.952 -2.286 1.00 70.44 H new ATOM 152 N GLY A 10 5.455 19.232 -4.600 1.00 13.33 N ATOM 153 CA GLY A 10 6.593 20.056 -4.963 1.00 22.33 C ATOM 154 C GLY A 10 6.959 21.050 -3.879 1.00 15.41 C ATOM 155 O GLY A 10 6.162 21.923 -3.533 1.00 14.22 O ATOM 0 H GLY A 10 5.445 18.918 -3.630 1.00 13.33 H new ATOM 0 HA2 GLY A 10 7.451 19.415 -5.169 1.00 22.33 H new ATOM 0 HA3 GLY A 10 6.369 20.594 -5.884 1.00 22.33 H new ATOM 159 N HIS A 11 8.166 20.919 -3.340 1.00 24.13 N ATOM 160 CA HIS A 11 8.635 21.813 -2.287 1.00 43.22 C ATOM 161 C HIS A 11 8.465 23.273 -2.699 1.00 25.53 C ATOM 162 O HIS A 11 7.921 24.079 -1.946 1.00 10.34 O ATOM 163 CB HIS A 11 10.103 21.530 -1.964 1.00 73.22 C ATOM 164 CG HIS A 11 10.971 21.408 -3.179 1.00 34.33 C ATOM 165 ND1 HIS A 11 11.651 22.474 -3.728 1.00 12.12 N ATOM 166 CD2 HIS A 11 11.269 20.336 -3.950 1.00 34.13 C ATOM 167 CE1 HIS A 11 12.328 22.064 -4.785 1.00 63.11 C ATOM 168 NE2 HIS A 11 12.114 20.770 -4.941 1.00 72.12 N ATOM 0 H HIS A 11 8.838 20.202 -3.615 1.00 24.13 H new ATOM 0 HA HIS A 11 8.034 21.632 -1.396 1.00 43.22 H new ATOM 0 HB2 HIS A 11 10.488 22.330 -1.331 1.00 73.22 H new ATOM 0 HB3 HIS A 11 10.168 20.608 -1.387 1.00 73.22 H new ATOM 0 HD2 HIS A 11 10.909 19.327 -3.811 1.00 34.13 H new ATOM 0 HE1 HIS A 11 12.951 22.682 -5.415 1.00 63.11 H new ATOM 0 HE2 HIS A 11 12.512 20.188 -5.678 1.00 72.12 H new ATOM 176 N GLN A 12 8.936 23.603 -3.897 1.00 53.11 N ATOM 177 CA GLN A 12 8.837 24.966 -4.407 1.00 34.42 C ATOM 178 C GLN A 12 7.402 25.295 -4.806 1.00 32.45 C ATOM 179 O GLN A 12 6.995 26.457 -4.799 1.00 61.31 O ATOM 180 CB GLN A 12 9.767 25.153 -5.606 1.00 65.21 C ATOM 181 CG GLN A 12 10.923 26.103 -5.337 1.00 12.51 C ATOM 182 CD GLN A 12 11.296 26.927 -6.554 1.00 3.25 C ATOM 183 OE1 GLN A 12 10.602 27.879 -6.910 1.00 55.22 O ATOM 184 NE2 GLN A 12 12.399 26.565 -7.198 1.00 61.34 N ATOM 0 H GLN A 12 9.389 22.946 -4.532 1.00 53.11 H new ATOM 0 HA GLN A 12 9.139 25.647 -3.612 1.00 34.42 H new ATOM 0 HB2 GLN A 12 10.166 24.182 -5.900 1.00 65.21 H new ATOM 0 HB3 GLN A 12 9.188 25.529 -6.449 1.00 65.21 H new ATOM 0 HG2 GLN A 12 10.656 26.771 -4.518 1.00 12.51 H new ATOM 0 HG3 GLN A 12 11.791 25.530 -5.011 1.00 12.51 H new ATOM 0 HE21 GLN A 12 12.944 25.769 -6.868 1.00 61.34 H new ATOM 0 HE22 GLN A 12 12.701 27.083 -8.023 1.00 61.34 H new ATOM 193 N LYS A 13 6.638 24.264 -5.153 1.00 4.12 N ATOM 194 CA LYS A 13 5.248 24.442 -5.554 1.00 11.20 C ATOM 195 C LYS A 13 4.383 24.833 -4.360 1.00 31.21 C ATOM 196 O LYS A 13 3.527 25.712 -4.462 1.00 45.25 O ATOM 197 CB LYS A 13 4.710 23.158 -6.188 1.00 61.44 C ATOM 198 CG LYS A 13 4.503 23.261 -7.690 1.00 12.25 C ATOM 199 CD LYS A 13 3.662 22.111 -8.217 1.00 62.50 C ATOM 200 CE LYS A 13 2.251 22.563 -8.560 1.00 31.45 C ATOM 201 NZ LYS A 13 1.246 21.497 -8.288 1.00 41.43 N ATOM 0 H LYS A 13 6.959 23.296 -5.164 1.00 4.12 H new ATOM 0 HA LYS A 13 5.208 25.247 -6.288 1.00 11.20 H new ATOM 0 HB2 LYS A 13 5.403 22.342 -5.980 1.00 61.44 H new ATOM 0 HB3 LYS A 13 3.762 22.899 -5.716 1.00 61.44 H new ATOM 0 HG2 LYS A 13 4.017 24.207 -7.927 1.00 12.25 H new ATOM 0 HG3 LYS A 13 5.470 23.265 -8.192 1.00 12.25 H new ATOM 0 HD2 LYS A 13 4.136 21.689 -9.104 1.00 62.50 H new ATOM 0 HD3 LYS A 13 3.620 21.318 -7.470 1.00 62.50 H new ATOM 0 HE2 LYS A 13 2.003 23.452 -7.980 1.00 31.45 H new ATOM 0 HE3 LYS A 13 2.206 22.845 -9.612 1.00 31.45 H new ATOM 0 HZ1 LYS A 13 0.297 21.844 -8.535 1.00 41.43 H new ATOM 0 HZ2 LYS A 13 1.467 20.657 -8.860 1.00 41.43 H new ATOM 0 HZ3 LYS A 13 1.271 21.245 -7.279 1.00 41.43 H new ATOM 215 N ARG A 14 4.612 24.175 -3.228 1.00 63.33 N ATOM 216 CA ARG A 14 3.854 24.454 -2.015 1.00 31.21 C ATOM 217 C ARG A 14 4.002 25.916 -1.605 1.00 41.35 C ATOM 218 O ARG A 14 3.159 26.459 -0.891 1.00 0.41 O ATOM 219 CB ARG A 14 4.320 23.545 -0.876 1.00 72.43 C ATOM 220 CG ARG A 14 3.181 22.976 -0.046 1.00 73.53 C ATOM 221 CD ARG A 14 2.331 24.079 0.564 1.00 30.04 C ATOM 222 NE ARG A 14 3.117 24.967 1.417 1.00 60.30 N ATOM 223 CZ ARG A 14 2.587 25.743 2.356 1.00 64.20 C ATOM 224 NH1 ARG A 14 1.278 25.740 2.562 1.00 53.10 N ATOM 225 NH2 ARG A 14 3.369 26.523 3.092 1.00 54.44 N ATOM 0 H ARG A 14 5.317 23.445 -3.126 1.00 63.33 H new ATOM 0 HA ARG A 14 2.802 24.257 -2.221 1.00 31.21 H new ATOM 0 HB2 ARG A 14 4.900 22.722 -1.293 1.00 72.43 H new ATOM 0 HB3 ARG A 14 4.988 24.107 -0.224 1.00 72.43 H new ATOM 0 HG2 ARG A 14 2.557 22.338 -0.672 1.00 73.53 H new ATOM 0 HG3 ARG A 14 3.586 22.347 0.747 1.00 73.53 H new ATOM 0 HD2 ARG A 14 1.865 24.660 -0.232 1.00 30.04 H new ATOM 0 HD3 ARG A 14 1.525 23.635 1.148 1.00 30.04 H new ATOM 0 HE ARG A 14 4.128 24.993 1.284 1.00 60.30 H new ATOM 0 HH11 ARG A 14 0.674 25.141 1.999 1.00 53.10 H new ATOM 0 HH12 ARG A 14 0.874 26.337 3.284 1.00 53.10 H new ATOM 0 HH21 ARG A 14 4.377 26.527 2.937 1.00 54.44 H new ATOM 0 HH22 ARG A 14 2.962 27.119 3.813 1.00 54.44 H new ATOM 239 N ILE A 15 5.079 26.547 -2.062 1.00 55.05 N ATOM 240 CA ILE A 15 5.336 27.946 -1.744 1.00 63.12 C ATOM 241 C ILE A 15 4.633 28.873 -2.730 1.00 20.40 C ATOM 242 O ILE A 15 4.035 29.874 -2.338 1.00 1.13 O ATOM 243 CB ILE A 15 6.845 28.256 -1.752 1.00 12.31 C ATOM 244 CG1 ILE A 15 7.571 27.389 -0.721 1.00 43.44 C ATOM 245 CG2 ILE A 15 7.083 29.733 -1.473 1.00 22.34 C ATOM 246 CD1 ILE A 15 9.005 27.083 -1.093 1.00 61.41 C ATOM 0 H ILE A 15 5.787 26.112 -2.653 1.00 55.05 H new ATOM 0 HA ILE A 15 4.942 28.120 -0.743 1.00 63.12 H new ATOM 0 HB ILE A 15 7.244 28.024 -2.739 1.00 12.31 H new ATOM 0 HG12 ILE A 15 7.554 27.895 0.244 1.00 43.44 H new ATOM 0 HG13 ILE A 15 7.028 26.452 -0.599 1.00 43.44 H new ATOM 0 HG21 ILE A 15 8.154 29.937 -1.482 1.00 22.34 H new ATOM 0 HG22 ILE A 15 6.593 30.332 -2.241 1.00 22.34 H new ATOM 0 HG23 ILE A 15 6.673 29.989 -0.496 1.00 22.34 H new ATOM 0 HD11 ILE A 15 9.458 26.465 -0.318 1.00 61.41 H new ATOM 0 HD12 ILE A 15 9.028 26.549 -2.043 1.00 61.41 H new ATOM 0 HD13 ILE A 15 9.563 28.014 -1.187 1.00 61.41 H new ATOM 258 N ALA A 16 4.708 28.530 -4.012 1.00 14.21 N ATOM 259 CA ALA A 16 4.075 29.329 -5.054 1.00 51.11 C ATOM 260 C ALA A 16 2.555 29.267 -4.947 1.00 21.11 C ATOM 261 O ALA A 16 1.851 30.146 -5.444 1.00 44.35 O ATOM 262 CB ALA A 16 4.529 28.859 -6.428 1.00 73.02 C ATOM 0 H ALA A 16 5.201 27.705 -4.354 1.00 14.21 H new ATOM 0 HA ALA A 16 4.380 30.366 -4.918 1.00 51.11 H new ATOM 0 HB1 ALA A 16 4.049 29.464 -7.197 1.00 73.02 H new ATOM 0 HB2 ALA A 16 5.611 28.962 -6.509 1.00 73.02 H new ATOM 0 HB3 ALA A 16 4.253 27.813 -6.564 1.00 73.02 H new ATOM 268 N TYR A 17 2.055 28.223 -4.296 1.00 30.24 N ATOM 269 CA TYR A 17 0.618 28.045 -4.126 1.00 72.52 C ATOM 270 C TYR A 17 0.157 28.587 -2.777 1.00 30.13 C ATOM 271 O TYR A 17 -1.005 28.956 -2.607 1.00 50.14 O ATOM 272 CB TYR A 17 0.248 26.565 -4.247 1.00 5.12 C ATOM 273 CG TYR A 17 -0.962 26.312 -5.117 1.00 43.11 C ATOM 274 CD1 TYR A 17 -2.195 26.007 -4.554 1.00 61.22 C ATOM 275 CD2 TYR A 17 -0.872 26.377 -6.502 1.00 51.30 C ATOM 276 CE1 TYR A 17 -3.303 25.774 -5.345 1.00 53.23 C ATOM 277 CE2 TYR A 17 -1.975 26.148 -7.301 1.00 34.32 C ATOM 278 CZ TYR A 17 -3.189 25.846 -6.718 1.00 4.31 C ATOM 279 OH TYR A 17 -4.290 25.615 -7.510 1.00 42.43 O ATOM 0 H TYR A 17 2.624 27.487 -3.877 1.00 30.24 H new ATOM 0 HA TYR A 17 0.113 28.605 -4.913 1.00 72.52 H new ATOM 0 HB2 TYR A 17 1.099 26.019 -4.655 1.00 5.12 H new ATOM 0 HB3 TYR A 17 0.059 26.164 -3.251 1.00 5.12 H new ATOM 0 HD1 TYR A 17 -2.289 25.951 -3.480 1.00 61.22 H new ATOM 0 HD2 TYR A 17 0.077 26.611 -6.962 1.00 51.30 H new ATOM 0 HE1 TYR A 17 -4.254 25.537 -4.891 1.00 53.23 H new ATOM 0 HE2 TYR A 17 -1.888 26.205 -8.376 1.00 34.32 H new ATOM 0 HH TYR A 17 -4.039 25.706 -8.453 1.00 42.43 H new ATOM 289 N SER A 18 1.078 28.632 -1.819 1.00 15.21 N ATOM 290 CA SER A 18 0.767 29.126 -0.483 1.00 14.33 C ATOM 291 C SER A 18 0.817 30.651 -0.442 1.00 34.42 C ATOM 292 O SER A 18 0.194 31.281 0.413 1.00 14.34 O ATOM 293 CB SER A 18 1.745 28.545 0.539 1.00 4.15 C ATOM 294 OG SER A 18 1.477 29.039 1.840 1.00 30.44 O ATOM 0 H SER A 18 2.045 28.332 -1.944 1.00 15.21 H new ATOM 0 HA SER A 18 -0.244 28.806 -0.231 1.00 14.33 H new ATOM 0 HB2 SER A 18 1.673 27.457 0.538 1.00 4.15 H new ATOM 0 HB3 SER A 18 2.766 28.798 0.254 1.00 4.15 H new ATOM 0 HG SER A 18 2.205 28.781 2.444 1.00 30.44 H new ATOM 300 N LEU A 19 1.562 31.237 -1.372 1.00 23.31 N ATOM 301 CA LEU A 19 1.695 32.688 -1.444 1.00 31.31 C ATOM 302 C LEU A 19 0.587 33.294 -2.299 1.00 41.14 C ATOM 303 O LEU A 19 0.000 34.316 -1.941 1.00 44.22 O ATOM 304 CB LEU A 19 3.062 33.067 -2.016 1.00 60.20 C ATOM 305 CG LEU A 19 4.122 33.488 -0.998 1.00 24.21 C ATOM 306 CD1 LEU A 19 4.547 32.301 -0.147 1.00 74.32 C ATOM 307 CD2 LEU A 19 5.325 34.099 -1.702 1.00 62.41 C ATOM 0 H LEU A 19 2.083 30.730 -2.087 1.00 23.31 H new ATOM 0 HA LEU A 19 1.608 33.087 -0.433 1.00 31.31 H new ATOM 0 HB2 LEU A 19 3.446 32.217 -2.580 1.00 60.20 H new ATOM 0 HB3 LEU A 19 2.923 33.883 -2.725 1.00 60.20 H new ATOM 0 HG LEU A 19 3.688 34.242 -0.342 1.00 24.21 H new ATOM 0 HD11 LEU A 19 5.302 32.620 0.572 1.00 74.32 H new ATOM 0 HD12 LEU A 19 3.682 31.907 0.386 1.00 74.32 H new ATOM 0 HD13 LEU A 19 4.962 31.524 -0.788 1.00 74.32 H new ATOM 0 HD21 LEU A 19 6.069 34.393 -0.962 1.00 62.41 H new ATOM 0 HD22 LEU A 19 5.759 33.366 -2.382 1.00 62.41 H new ATOM 0 HD23 LEU A 19 5.009 34.976 -2.267 1.00 62.41 H new ATOM 319 N LEU A 20 0.304 32.657 -3.430 1.00 62.21 N ATOM 320 CA LEU A 20 -0.736 33.132 -4.336 1.00 65.25 C ATOM 321 C LEU A 20 -2.120 32.738 -3.831 1.00 62.24 C ATOM 322 O LEU A 20 -3.134 33.091 -4.431 1.00 33.01 O ATOM 323 CB LEU A 20 -0.513 32.567 -5.741 1.00 4.25 C ATOM 324 CG LEU A 20 -0.583 33.575 -6.888 1.00 44.12 C ATOM 325 CD1 LEU A 20 0.669 34.439 -6.917 1.00 72.11 C ATOM 326 CD2 LEU A 20 -0.769 32.858 -8.217 1.00 64.24 C ATOM 0 H LEU A 20 0.780 31.810 -3.741 1.00 62.21 H new ATOM 0 HA LEU A 20 -0.680 34.220 -4.375 1.00 65.25 H new ATOM 0 HB2 LEU A 20 0.464 32.085 -5.766 1.00 4.25 H new ATOM 0 HB3 LEU A 20 -1.256 31.790 -5.921 1.00 4.25 H new ATOM 0 HG LEU A 20 -1.443 34.224 -6.724 1.00 44.12 H new ATOM 0 HD11 LEU A 20 0.601 35.150 -7.740 1.00 72.11 H new ATOM 0 HD12 LEU A 20 0.759 34.981 -5.975 1.00 72.11 H new ATOM 0 HD13 LEU A 20 1.545 33.806 -7.056 1.00 72.11 H new ATOM 0 HD21 LEU A 20 -0.817 33.591 -9.022 1.00 64.24 H new ATOM 0 HD22 LEU A 20 0.071 32.185 -8.388 1.00 64.24 H new ATOM 0 HD23 LEU A 20 -1.695 32.283 -8.194 1.00 64.24 H new ATOM 338 N GLY A 21 -2.153 32.005 -2.722 1.00 72.35 N ATOM 339 CA GLY A 21 -3.418 31.577 -2.154 1.00 70.31 C ATOM 340 C GLY A 21 -3.798 32.372 -0.921 1.00 53.10 C ATOM 341 O GLY A 21 -4.962 32.390 -0.519 1.00 34.31 O ATOM 0 H GLY A 21 -1.327 31.700 -2.207 1.00 72.35 H new ATOM 0 HA2 GLY A 21 -4.202 31.678 -2.904 1.00 70.31 H new ATOM 0 HA3 GLY A 21 -3.358 30.520 -1.897 1.00 70.31 H new ATOM 345 N LEU A 22 -2.815 33.031 -0.318 1.00 12.03 N ATOM 346 CA LEU A 22 -3.052 33.831 0.879 1.00 40.32 C ATOM 347 C LEU A 22 -2.780 35.308 0.609 1.00 73.20 C ATOM 348 O LEU A 22 -3.322 36.184 1.284 1.00 60.41 O ATOM 349 CB LEU A 22 -2.169 33.340 2.028 1.00 54.33 C ATOM 350 CG LEU A 22 -2.863 33.163 3.379 1.00 52.52 C ATOM 351 CD1 LEU A 22 -3.259 31.710 3.589 1.00 0.35 C ATOM 352 CD2 LEU A 22 -1.962 33.642 4.508 1.00 62.32 C ATOM 0 H LEU A 22 -1.846 33.027 -0.638 1.00 12.03 H new ATOM 0 HA LEU A 22 -4.099 33.718 1.160 1.00 40.32 H new ATOM 0 HB2 LEU A 22 -1.730 32.385 1.740 1.00 54.33 H new ATOM 0 HB3 LEU A 22 -1.346 34.044 2.154 1.00 54.33 H new ATOM 0 HG LEU A 22 -3.769 33.769 3.383 1.00 52.52 H new ATOM 0 HD11 LEU A 22 -3.751 31.603 4.556 1.00 0.35 H new ATOM 0 HD12 LEU A 22 -3.942 31.401 2.798 1.00 0.35 H new ATOM 0 HD13 LEU A 22 -2.368 31.083 3.565 1.00 0.35 H new ATOM 0 HD21 LEU A 22 -2.472 33.509 5.462 1.00 62.32 H new ATOM 0 HD22 LEU A 22 -1.038 33.064 4.506 1.00 62.32 H new ATOM 0 HD23 LEU A 22 -1.730 34.697 4.365 1.00 62.32 H new ATOM 364 N LYS A 23 -1.939 35.577 -0.384 1.00 14.42 N ATOM 365 CA LYS A 23 -1.598 36.948 -0.747 1.00 24.43 C ATOM 366 C LYS A 23 -2.402 37.406 -1.959 1.00 12.32 C ATOM 367 O LYS A 23 -2.264 38.542 -2.414 1.00 31.13 O ATOM 368 CB LYS A 23 -0.100 37.060 -1.043 1.00 14.21 C ATOM 369 CG LYS A 23 0.535 38.326 -0.494 1.00 33.14 C ATOM 370 CD LYS A 23 1.650 38.009 0.489 1.00 53.20 C ATOM 371 CE LYS A 23 1.098 37.522 1.820 1.00 12.10 C ATOM 372 NZ LYS A 23 1.210 38.562 2.881 1.00 75.55 N ATOM 0 H LYS A 23 -1.481 34.864 -0.952 1.00 14.42 H new ATOM 0 HA LYS A 23 -1.846 37.594 0.096 1.00 24.43 H new ATOM 0 HB2 LYS A 23 0.411 36.195 -0.621 1.00 14.21 H new ATOM 0 HB3 LYS A 23 0.052 37.025 -2.122 1.00 14.21 H new ATOM 0 HG2 LYS A 23 0.932 38.921 -1.316 1.00 33.14 H new ATOM 0 HG3 LYS A 23 -0.225 38.931 -0.000 1.00 33.14 H new ATOM 0 HD2 LYS A 23 2.305 37.248 0.065 1.00 53.20 H new ATOM 0 HD3 LYS A 23 2.258 38.899 0.650 1.00 53.20 H new ATOM 0 HE2 LYS A 23 0.053 37.239 1.698 1.00 12.10 H new ATOM 0 HE3 LYS A 23 1.636 36.627 2.131 1.00 12.10 H new ATOM 0 HZ1 LYS A 23 0.823 38.192 3.772 1.00 75.55 H new ATOM 0 HZ2 LYS A 23 2.210 38.814 3.016 1.00 75.55 H new ATOM 0 HZ3 LYS A 23 0.675 39.407 2.596 1.00 75.55 H new ATOM 386 N ASP A 24 -3.243 36.517 -2.476 1.00 1.22 N ATOM 387 CA ASP A 24 -4.072 36.832 -3.634 1.00 22.14 C ATOM 388 C ASP A 24 -5.553 36.716 -3.289 1.00 33.10 C ATOM 389 O ASP A 24 -6.386 37.436 -3.839 1.00 2.41 O ATOM 390 CB ASP A 24 -3.732 35.901 -4.799 1.00 11.21 C ATOM 391 CG ASP A 24 -3.826 36.598 -6.142 1.00 64.43 C ATOM 392 OD1 ASP A 24 -4.227 35.940 -7.125 1.00 75.02 O ATOM 393 OD2 ASP A 24 -3.498 37.800 -6.211 1.00 3.44 O ATOM 0 H ASP A 24 -3.369 35.573 -2.112 1.00 1.22 H new ATOM 0 HA ASP A 24 -3.866 37.861 -3.929 1.00 22.14 H new ATOM 0 HB2 ASP A 24 -2.723 35.510 -4.666 1.00 11.21 H new ATOM 0 HB3 ASP A 24 -4.409 35.047 -4.788 1.00 11.21 H new ATOM 398 N GLN A 25 -5.874 35.804 -2.377 1.00 2.14 N ATOM 399 CA GLN A 25 -7.255 35.593 -1.961 1.00 13.14 C ATOM 400 C GLN A 25 -7.711 36.694 -1.009 1.00 33.03 C ATOM 401 O GLN A 25 -8.898 36.811 -0.701 1.00 64.11 O ATOM 402 CB GLN A 25 -7.405 34.227 -1.289 1.00 2.24 C ATOM 403 CG GLN A 25 -8.849 33.775 -1.144 1.00 10.11 C ATOM 404 CD GLN A 25 -9.040 32.312 -1.491 1.00 72.13 C ATOM 405 OE1 GLN A 25 -9.854 31.967 -2.349 1.00 23.33 O ATOM 406 NE2 GLN A 25 -8.289 31.442 -0.826 1.00 13.24 N ATOM 0 H GLN A 25 -5.196 35.200 -1.912 1.00 2.14 H new ATOM 0 HA GLN A 25 -7.884 35.623 -2.851 1.00 13.14 H new ATOM 0 HB2 GLN A 25 -6.857 33.484 -1.869 1.00 2.24 H new ATOM 0 HB3 GLN A 25 -6.944 34.264 -0.302 1.00 2.24 H new ATOM 0 HG2 GLN A 25 -9.179 33.947 -0.119 1.00 10.11 H new ATOM 0 HG3 GLN A 25 -9.483 34.383 -1.789 1.00 10.11 H new ATOM 0 HE21 GLN A 25 -7.627 31.772 -0.123 1.00 13.24 H new ATOM 0 HE22 GLN A 25 -8.374 30.444 -1.018 1.00 13.24 H new ATOM 415 N VAL A 26 -6.761 37.499 -0.545 1.00 11.53 N ATOM 416 CA VAL A 26 -7.065 38.592 0.372 1.00 72.20 C ATOM 417 C VAL A 26 -7.199 39.914 -0.374 1.00 53.34 C ATOM 418 O VAL A 26 -7.901 40.806 0.101 1.00 62.10 O ATOM 419 CB VAL A 26 -5.980 38.734 1.455 1.00 24.03 C ATOM 420 CG1 VAL A 26 -4.657 39.154 0.834 1.00 45.33 C ATOM 421 CG2 VAL A 26 -6.417 39.728 2.520 1.00 14.03 C ATOM 0 H VAL A 26 -5.774 37.415 -0.789 1.00 11.53 H new ATOM 0 HA VAL A 26 -8.015 38.350 0.849 1.00 72.20 H new ATOM 0 HB VAL A 26 -5.839 37.764 1.932 1.00 24.03 H new ATOM 0 HG11 VAL A 26 -3.903 39.249 1.615 1.00 45.33 H new ATOM 0 HG12 VAL A 26 -4.339 38.402 0.112 1.00 45.33 H new ATOM 0 HG13 VAL A 26 -4.780 40.112 0.329 1.00 45.33 H new ATOM 0 HG21 VAL A 26 -5.638 39.816 3.277 1.00 14.03 H new ATOM 0 HG22 VAL A 26 -6.588 40.702 2.061 1.00 14.03 H new ATOM 0 HG23 VAL A 26 -7.339 39.380 2.986 1.00 14.03 H new HETATM 431 N NH2 A 27 -6.532 40.012 -1.515 1.00 0.11 N TER 434 NH2 A 27