USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 hydrogens (8 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.698 (180deg=-0.698) USER MOD Single : A 9 GLN : amide:sc= -0.0349 X(o=-0.035,f=-0.28) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.122 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.46) USER MOD Single : A 26 HIS : no HD1:sc= -0.095 X(o=-0.095,f=-0.0037) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.140 3.364 2.916 1.00 5.51 N HETATM 2 CA PCA A 1 3.539 3.209 2.535 1.00 42.14 C HETATM 3 CB PCA A 1 4.159 2.796 3.879 1.00 30.34 C HETATM 4 CG PCA A 1 3.345 3.702 4.835 1.00 54.55 C HETATM 5 CD PCA A 1 1.974 3.640 4.167 1.00 63.41 C HETATM 6 OE PCA A 1 0.917 3.810 4.732 1.00 32.04 O HETATM 7 C PCA A 1 3.570 2.228 1.377 1.00 1.50 C HETATM 8 O PCA A 1 4.007 1.079 1.446 1.00 13.30 O HETATM 0 H2 PCA A 1 2.068 4.031 3.711 1.00 5.51 H new HETATM 0 HA PCA A 1 4.101 4.057 2.144 1.00 42.14 H new HETATM 0 HB2 PCA A 1 4.024 1.736 4.093 1.00 30.34 H new HETATM 0 HB3 PCA A 1 5.229 2.997 3.924 1.00 30.34 H new HETATM 0 HG2 PCA A 1 3.328 3.320 5.856 1.00 54.55 H new HETATM 0 HG3 PCA A 1 3.739 4.717 4.882 1.00 54.55 H new ATOM 15 N PRO A 2 3.068 2.735 0.241 1.00 2.42 N ATOM 16 CA PRO A 2 2.999 1.968 -1.006 1.00 32.44 C ATOM 17 C PRO A 2 4.376 1.718 -1.610 1.00 43.33 C ATOM 18 O PRO A 2 5.298 2.516 -1.432 1.00 13.12 O ATOM 19 CB PRO A 2 2.164 2.861 -1.927 1.00 3.24 C ATOM 20 CG PRO A 2 2.367 4.241 -1.402 1.00 22.45 C ATOM 21 CD PRO A 2 2.530 4.097 0.086 1.00 3.44 C ATOM 0 HA PRO A 2 2.573 0.977 -0.851 1.00 32.44 H new ATOM 0 HB2 PRO A 2 2.493 2.779 -2.963 1.00 3.24 H new ATOM 0 HB3 PRO A 2 1.111 2.579 -1.904 1.00 3.24 H new ATOM 0 HG2 PRO A 2 3.248 4.703 -1.848 1.00 22.45 H new ATOM 0 HG3 PRO A 2 1.516 4.879 -1.642 1.00 22.45 H new ATOM 0 HD2 PRO A 2 3.211 4.846 0.490 1.00 3.44 H new ATOM 0 HD3 PRO A 2 1.580 4.215 0.607 1.00 3.44 H new ATOM 29 N LEU A 3 4.511 0.608 -2.326 1.00 74.54 N ATOM 30 CA LEU A 3 5.777 0.253 -2.959 1.00 14.23 C ATOM 31 C LEU A 3 5.871 0.848 -4.360 1.00 11.51 C ATOM 32 O LEU A 3 4.883 1.308 -4.933 1.00 43.34 O ATOM 33 CB LEU A 3 5.927 -1.268 -3.027 1.00 41.51 C ATOM 34 CG LEU A 3 5.842 -1.888 -4.422 1.00 34.42 C ATOM 35 CD1 LEU A 3 6.396 -3.304 -4.411 1.00 23.44 C ATOM 36 CD2 LEU A 3 4.404 -1.881 -4.922 1.00 4.41 C ATOM 0 H LEU A 3 3.759 -0.063 -2.483 1.00 74.54 H new ATOM 0 HA LEU A 3 6.585 0.665 -2.355 1.00 14.23 H new ATOM 0 HB2 LEU A 3 6.888 -1.538 -2.589 1.00 41.51 H new ATOM 0 HB3 LEU A 3 5.154 -1.718 -2.403 1.00 41.51 H new ATOM 0 HG LEU A 3 6.446 -1.288 -5.103 1.00 34.42 H new ATOM 0 HD11 LEU A 3 6.327 -3.729 -5.412 1.00 23.44 H new ATOM 0 HD12 LEU A 3 7.439 -3.284 -4.096 1.00 23.44 H new ATOM 0 HD13 LEU A 3 5.819 -3.915 -3.717 1.00 23.44 H new ATOM 0 HD21 LEU A 3 4.362 -2.326 -5.916 1.00 4.41 H new ATOM 0 HD22 LEU A 3 3.779 -2.457 -4.240 1.00 4.41 H new ATOM 0 HD23 LEU A 3 4.040 -0.855 -4.968 1.00 4.41 H new ATOM 48 N PRO A 4 7.087 0.839 -4.927 1.00 34.33 N ATOM 49 CA PRO A 4 7.338 1.371 -6.269 1.00 5.51 C ATOM 50 C PRO A 4 6.715 0.509 -7.361 1.00 54.52 C ATOM 51 O PRO A 4 6.790 -0.718 -7.315 1.00 63.52 O ATOM 52 CB PRO A 4 8.865 1.351 -6.378 1.00 21.20 C ATOM 53 CG PRO A 4 9.298 0.283 -5.433 1.00 50.42 C ATOM 54 CD PRO A 4 8.309 0.306 -4.301 1.00 13.40 C ATOM 0 HA PRO A 4 6.900 2.360 -6.404 1.00 5.51 H new ATOM 0 HB2 PRO A 4 9.186 1.133 -7.396 1.00 21.20 H new ATOM 0 HB3 PRO A 4 9.294 2.316 -6.108 1.00 21.20 H new ATOM 0 HG2 PRO A 4 9.308 -0.691 -5.923 1.00 50.42 H new ATOM 0 HG3 PRO A 4 10.309 0.468 -5.071 1.00 50.42 H new ATOM 0 HD2 PRO A 4 8.148 -0.690 -3.888 1.00 13.40 H new ATOM 0 HD3 PRO A 4 8.650 0.939 -3.482 1.00 13.40 H new ATOM 62 N ASP A 5 6.099 1.160 -8.342 1.00 41.03 N ATOM 63 CA ASP A 5 5.463 0.453 -9.448 1.00 23.43 C ATOM 64 C ASP A 5 6.500 0.000 -10.471 1.00 51.34 C ATOM 65 O ASP A 5 6.483 -1.145 -10.924 1.00 55.33 O ATOM 66 CB ASP A 5 4.420 1.346 -10.120 1.00 41.24 C ATOM 67 CG ASP A 5 3.916 2.441 -9.201 1.00 30.12 C ATOM 68 OD1 ASP A 5 4.626 3.456 -9.042 1.00 21.50 O ATOM 69 OD2 ASP A 5 2.812 2.283 -8.639 1.00 74.41 O ATOM 0 H ASP A 5 6.027 2.176 -8.394 1.00 41.03 H new ATOM 0 HA ASP A 5 4.967 -0.430 -9.045 1.00 23.43 H new ATOM 0 HB2 ASP A 5 4.853 1.796 -11.013 1.00 41.24 H new ATOM 0 HB3 ASP A 5 3.579 0.735 -10.447 1.00 41.24 H new ATOM 74 N CYS A 6 7.402 0.907 -10.833 1.00 74.01 N ATOM 75 CA CYS A 6 8.445 0.603 -11.804 1.00 44.04 C ATOM 76 C CYS A 6 9.287 -0.584 -11.345 1.00 0.01 C ATOM 77 O CYS A 6 9.812 -1.341 -12.162 1.00 53.24 O ATOM 78 CB CYS A 6 9.341 1.824 -12.021 1.00 2.35 C ATOM 79 SG CYS A 6 8.430 3.390 -12.215 1.00 61.30 S ATOM 0 H CYS A 6 7.431 1.859 -10.468 1.00 74.01 H new ATOM 0 HA CYS A 6 7.964 0.342 -12.746 1.00 44.04 H new ATOM 0 HB2 CYS A 6 10.023 1.915 -11.176 1.00 2.35 H new ATOM 0 HB3 CYS A 6 9.953 1.659 -12.908 1.00 2.35 H new ATOM 84 N CYS A 7 9.411 -0.741 -10.031 1.00 44.32 N ATOM 85 CA CYS A 7 10.189 -1.835 -9.461 1.00 54.53 C ATOM 86 C CYS A 7 9.483 -3.171 -9.672 1.00 40.04 C ATOM 87 O CYS A 7 10.125 -4.219 -9.746 1.00 1.24 O ATOM 88 CB CYS A 7 10.421 -1.598 -7.968 1.00 22.54 C ATOM 89 SG CYS A 7 12.147 -1.840 -7.437 1.00 0.44 S ATOM 0 H CYS A 7 8.983 -0.124 -9.341 1.00 44.32 H new ATOM 0 HA CYS A 7 11.152 -1.869 -9.971 1.00 54.53 H new ATOM 0 HB2 CYS A 7 10.115 -0.582 -7.720 1.00 22.54 H new ATOM 0 HB3 CYS A 7 9.779 -2.272 -7.400 1.00 22.54 H new ATOM 94 N ARG A 8 8.158 -3.126 -9.770 1.00 4.54 N ATOM 95 CA ARG A 8 7.365 -4.332 -9.971 1.00 62.14 C ATOM 96 C ARG A 8 7.389 -4.760 -11.436 1.00 11.31 C ATOM 97 O ARG A 8 7.479 -5.948 -11.743 1.00 54.14 O ATOM 98 CB ARG A 8 5.922 -4.101 -9.520 1.00 0.32 C ATOM 99 CG ARG A 8 4.948 -5.149 -10.032 1.00 21.41 C ATOM 100 CD ARG A 8 3.742 -5.285 -9.115 1.00 43.53 C ATOM 101 NE ARG A 8 2.627 -4.447 -9.550 1.00 65.44 N ATOM 102 CZ ARG A 8 1.630 -4.079 -8.754 1.00 23.22 C ATOM 103 NH1 ARG A 8 1.609 -4.472 -7.488 1.00 3.04 N ATOM 104 NH2 ARG A 8 0.652 -3.316 -9.223 1.00 74.13 N ATOM 0 H ARG A 8 7.611 -2.267 -9.713 1.00 4.54 H new ATOM 0 HA ARG A 8 7.803 -5.129 -9.370 1.00 62.14 H new ATOM 0 HB2 ARG A 8 5.889 -4.088 -8.431 1.00 0.32 H new ATOM 0 HB3 ARG A 8 5.597 -3.118 -9.861 1.00 0.32 H new ATOM 0 HG2 ARG A 8 4.616 -4.879 -11.034 1.00 21.41 H new ATOM 0 HG3 ARG A 8 5.455 -6.110 -10.112 1.00 21.41 H new ATOM 0 HD2 ARG A 8 3.423 -6.327 -9.087 1.00 43.53 H new ATOM 0 HD3 ARG A 8 4.026 -5.011 -8.099 1.00 43.53 H new ATOM 0 HE ARG A 8 2.614 -4.127 -10.518 1.00 65.44 H new ATOM 0 HH11 ARG A 8 2.360 -5.058 -7.123 1.00 3.04 H new ATOM 0 HH12 ARG A 8 0.842 -4.188 -6.878 1.00 3.04 H new ATOM 0 HH21 ARG A 8 0.665 -3.011 -10.196 1.00 74.13 H new ATOM 0 HH22 ARG A 8 -0.113 -3.034 -8.610 1.00 74.13 H new ATOM 118 N GLN A 9 7.307 -3.783 -12.334 1.00 4.04 N ATOM 119 CA GLN A 9 7.318 -4.059 -13.765 1.00 63.13 C ATOM 120 C GLN A 9 8.710 -3.843 -14.351 1.00 30.53 C ATOM 121 O GLN A 9 8.947 -4.108 -15.529 1.00 65.44 O ATOM 122 CB GLN A 9 6.305 -3.168 -14.486 1.00 3.33 C ATOM 123 CG GLN A 9 4.927 -3.172 -13.845 1.00 72.40 C ATOM 124 CD GLN A 9 3.809 -3.270 -14.865 1.00 25.10 C ATOM 125 OE1 GLN A 9 3.902 -2.714 -15.960 1.00 2.24 O ATOM 126 NE2 GLN A 9 2.745 -3.980 -14.511 1.00 15.22 N ATOM 0 H GLN A 9 7.232 -2.794 -12.095 1.00 4.04 H new ATOM 0 HA GLN A 9 7.041 -5.103 -13.910 1.00 63.13 H new ATOM 0 HB2 GLN A 9 6.683 -2.146 -14.508 1.00 3.33 H new ATOM 0 HB3 GLN A 9 6.216 -3.497 -15.521 1.00 3.33 H new ATOM 0 HG2 GLN A 9 4.855 -4.010 -13.152 1.00 72.40 H new ATOM 0 HG3 GLN A 9 4.800 -2.262 -13.259 1.00 72.40 H new ATOM 0 HE21 GLN A 9 2.710 -4.424 -13.593 1.00 15.22 H new ATOM 0 HE22 GLN A 9 1.962 -4.082 -15.157 1.00 15.22 H new ATOM 135 N LYS A 10 9.628 -3.360 -13.520 1.00 34.51 N ATOM 136 CA LYS A 10 10.997 -3.109 -13.954 1.00 32.53 C ATOM 137 C LYS A 10 11.019 -2.264 -15.223 1.00 61.11 C ATOM 138 O LYS A 10 11.775 -2.543 -16.154 1.00 41.25 O ATOM 139 CB LYS A 10 11.727 -4.432 -14.196 1.00 64.22 C ATOM 140 CG LYS A 10 11.569 -5.431 -13.063 1.00 4.12 C ATOM 141 CD LYS A 10 12.132 -6.792 -13.436 1.00 44.15 C ATOM 142 CE LYS A 10 11.047 -7.719 -13.963 1.00 1.34 C ATOM 143 NZ LYS A 10 11.116 -9.067 -13.334 1.00 0.24 N ATOM 0 H LYS A 10 9.448 -3.135 -12.542 1.00 34.51 H new ATOM 0 HA LYS A 10 11.508 -2.559 -13.164 1.00 32.53 H new ATOM 0 HB2 LYS A 10 11.355 -4.879 -15.118 1.00 64.22 H new ATOM 0 HB3 LYS A 10 12.788 -4.230 -14.345 1.00 64.22 H new ATOM 0 HG2 LYS A 10 12.077 -5.057 -12.174 1.00 4.12 H new ATOM 0 HG3 LYS A 10 10.514 -5.530 -12.809 1.00 4.12 H new ATOM 0 HD2 LYS A 10 12.908 -6.671 -14.192 1.00 44.15 H new ATOM 0 HD3 LYS A 10 12.605 -7.243 -12.564 1.00 44.15 H new ATOM 0 HE2 LYS A 10 10.068 -7.279 -13.772 1.00 1.34 H new ATOM 0 HE3 LYS A 10 11.147 -7.817 -15.044 1.00 1.34 H new ATOM 0 HZ1 LYS A 10 10.361 -9.669 -13.719 1.00 0.24 H new ATOM 0 HZ2 LYS A 10 12.040 -9.498 -13.538 1.00 0.24 H new ATOM 0 HZ3 LYS A 10 10.996 -8.977 -12.305 1.00 0.24 H new ATOM 157 N THR A 11 10.186 -1.228 -15.254 1.00 21.32 N ATOM 158 CA THR A 11 10.111 -0.342 -16.408 1.00 73.24 C ATOM 159 C THR A 11 10.736 1.014 -16.103 1.00 23.15 C ATOM 160 O THR A 11 10.953 1.826 -17.002 1.00 44.13 O ATOM 161 CB THR A 11 8.653 -0.132 -16.861 1.00 64.10 C ATOM 162 OG1 THR A 11 8.050 0.920 -16.099 1.00 24.42 O ATOM 163 CG2 THR A 11 7.846 -1.411 -16.697 1.00 61.02 C ATOM 0 H THR A 11 9.554 -0.982 -14.492 1.00 21.32 H new ATOM 0 HA THR A 11 10.669 -0.823 -17.212 1.00 73.24 H new ATOM 0 HB THR A 11 8.659 0.142 -17.916 1.00 64.10 H new ATOM 0 HG1 THR A 11 7.124 1.048 -16.394 1.00 24.42 H new ATOM 0 HG21 THR A 11 6.820 -1.238 -17.023 1.00 61.02 H new ATOM 0 HG22 THR A 11 8.291 -2.202 -17.301 1.00 61.02 H new ATOM 0 HG23 THR A 11 7.848 -1.711 -15.649 1.00 61.02 H new ATOM 171 N CYS A 12 11.025 1.253 -14.828 1.00 22.02 N ATOM 172 CA CYS A 12 11.627 2.511 -14.402 1.00 54.04 C ATOM 173 C CYS A 12 12.200 2.391 -12.993 1.00 75.01 C ATOM 174 O CYS A 12 12.004 1.382 -12.316 1.00 74.21 O ATOM 175 CB CYS A 12 10.592 3.637 -14.450 1.00 32.01 C ATOM 176 SG CYS A 12 10.267 4.416 -12.836 1.00 15.42 S ATOM 0 H CYS A 12 10.852 0.591 -14.071 1.00 22.02 H new ATOM 0 HA CYS A 12 12.442 2.746 -15.087 1.00 54.04 H new ATOM 0 HB2 CYS A 12 10.934 4.401 -15.148 1.00 32.01 H new ATOM 0 HB3 CYS A 12 9.657 3.240 -14.845 1.00 32.01 H new ATOM 181 N SER A 13 12.908 3.428 -12.558 1.00 40.01 N ATOM 182 CA SER A 13 13.513 3.438 -11.231 1.00 54.01 C ATOM 183 C SER A 13 12.444 3.350 -10.146 1.00 75.53 C ATOM 184 O SER A 13 11.343 3.881 -10.298 1.00 31.31 O ATOM 185 CB SER A 13 14.348 4.705 -11.038 1.00 10.03 C ATOM 186 OG SER A 13 14.571 5.362 -12.273 1.00 43.31 O ATOM 0 H SER A 13 13.077 4.272 -13.105 1.00 40.01 H new ATOM 0 HA SER A 13 14.163 2.567 -11.148 1.00 54.01 H new ATOM 0 HB2 SER A 13 13.837 5.380 -10.351 1.00 10.03 H new ATOM 0 HB3 SER A 13 15.304 4.448 -10.581 1.00 10.03 H new ATOM 0 HG SER A 13 15.105 6.169 -12.122 1.00 43.31 H new ATOM 192 N CYS A 14 12.775 2.674 -9.051 1.00 45.31 N ATOM 193 CA CYS A 14 11.846 2.514 -7.940 1.00 12.34 C ATOM 194 C CYS A 14 11.912 3.713 -6.998 1.00 3.12 C ATOM 195 O CYS A 14 10.905 4.115 -6.416 1.00 34.12 O ATOM 196 CB CYS A 14 12.155 1.229 -7.169 1.00 43.05 C ATOM 197 SG CYS A 14 12.984 -0.052 -8.164 1.00 64.41 S ATOM 0 H CYS A 14 13.681 2.228 -8.910 1.00 45.31 H new ATOM 0 HA CYS A 14 10.838 2.451 -8.350 1.00 12.34 H new ATOM 0 HB2 CYS A 14 12.784 1.474 -6.313 1.00 43.05 H new ATOM 0 HB3 CYS A 14 11.224 0.822 -6.774 1.00 43.05 H new ATOM 202 N ARG A 15 13.106 4.280 -6.854 1.00 32.34 N ATOM 203 CA ARG A 15 13.304 5.432 -5.982 1.00 65.43 C ATOM 204 C ARG A 15 12.631 6.673 -6.560 1.00 61.13 C ATOM 205 O ARG A 15 12.671 7.749 -5.963 1.00 5.42 O ATOM 206 CB ARG A 15 14.798 5.695 -5.782 1.00 41.03 C ATOM 207 CG ARG A 15 15.099 6.666 -4.652 1.00 43.15 C ATOM 208 CD ARG A 15 16.573 6.646 -4.279 1.00 43.41 C ATOM 209 NE ARG A 15 16.795 7.084 -2.903 1.00 62.44 N ATOM 210 CZ ARG A 15 17.984 7.070 -2.311 1.00 31.54 C ATOM 211 NH1 ARG A 15 19.052 6.643 -2.970 1.00 22.02 N ATOM 212 NH2 ARG A 15 18.106 7.483 -1.056 1.00 13.33 N ATOM 0 H ARG A 15 13.950 3.961 -7.330 1.00 32.34 H new ATOM 0 HA ARG A 15 12.848 5.209 -5.017 1.00 65.43 H new ATOM 0 HB2 ARG A 15 15.301 4.749 -5.581 1.00 41.03 H new ATOM 0 HB3 ARG A 15 15.216 6.088 -6.709 1.00 41.03 H new ATOM 0 HG2 ARG A 15 14.812 7.674 -4.951 1.00 43.15 H new ATOM 0 HG3 ARG A 15 14.498 6.409 -3.780 1.00 43.15 H new ATOM 0 HD2 ARG A 15 16.966 5.637 -4.406 1.00 43.41 H new ATOM 0 HD3 ARG A 15 17.128 7.292 -4.959 1.00 43.41 H new ATOM 0 HE ARG A 15 15.994 7.419 -2.368 1.00 62.44 H new ATOM 0 HH11 ARG A 15 18.962 6.324 -3.935 1.00 22.02 H new ATOM 0 HH12 ARG A 15 19.964 6.634 -2.512 1.00 22.02 H new ATOM 0 HH21 ARG A 15 17.286 7.811 -0.545 1.00 13.33 H new ATOM 0 HH22 ARG A 15 19.019 7.472 -0.602 1.00 13.33 H new ATOM 226 N LEU A 16 12.013 6.516 -7.726 1.00 21.24 N ATOM 227 CA LEU A 16 11.331 7.624 -8.385 1.00 72.23 C ATOM 228 C LEU A 16 10.286 8.246 -7.464 1.00 72.45 C ATOM 229 O LEU A 16 10.064 9.457 -7.489 1.00 24.55 O ATOM 230 CB LEU A 16 10.668 7.143 -9.677 1.00 55.43 C ATOM 231 CG LEU A 16 9.174 6.826 -9.587 1.00 65.24 C ATOM 232 CD1 LEU A 16 8.564 6.731 -10.977 1.00 42.11 C ATOM 233 CD2 LEU A 16 8.950 5.534 -8.815 1.00 14.11 C ATOM 0 H LEU A 16 11.970 5.632 -8.234 1.00 21.24 H new ATOM 0 HA LEU A 16 12.074 8.385 -8.626 1.00 72.23 H new ATOM 0 HB2 LEU A 16 10.812 7.906 -10.442 1.00 55.43 H new ATOM 0 HB3 LEU A 16 11.189 6.248 -10.018 1.00 55.43 H new ATOM 0 HG LEU A 16 8.681 7.637 -9.051 1.00 65.24 H new ATOM 0 HD11 LEU A 16 7.501 6.505 -10.893 1.00 42.11 H new ATOM 0 HD12 LEU A 16 8.693 7.680 -11.497 1.00 42.11 H new ATOM 0 HD13 LEU A 16 9.060 5.939 -11.539 1.00 42.11 H new ATOM 0 HD21 LEU A 16 7.882 5.323 -8.760 1.00 14.11 H new ATOM 0 HD22 LEU A 16 9.456 4.714 -9.324 1.00 14.11 H new ATOM 0 HD23 LEU A 16 9.351 5.638 -7.807 1.00 14.11 H new ATOM 245 N TYR A 17 9.648 7.410 -6.653 1.00 21.23 N ATOM 246 CA TYR A 17 8.626 7.877 -5.724 1.00 2.34 C ATOM 247 C TYR A 17 9.242 8.739 -4.626 1.00 14.35 C ATOM 248 O TYR A 17 8.654 9.732 -4.199 1.00 54.50 O ATOM 249 CB TYR A 17 7.890 6.689 -5.102 1.00 41.13 C ATOM 250 CG TYR A 17 8.761 5.840 -4.204 1.00 72.43 C ATOM 251 CD1 TYR A 17 9.163 6.299 -2.956 1.00 41.35 C ATOM 252 CD2 TYR A 17 9.180 4.577 -4.604 1.00 24.43 C ATOM 253 CE1 TYR A 17 9.959 5.527 -2.133 1.00 62.23 C ATOM 254 CE2 TYR A 17 9.975 3.796 -3.786 1.00 45.54 C ATOM 255 CZ TYR A 17 10.363 4.276 -2.553 1.00 14.15 C ATOM 256 OH TYR A 17 11.155 3.503 -1.735 1.00 34.02 O ATOM 0 H TYR A 17 9.820 6.405 -6.620 1.00 21.23 H new ATOM 0 HA TYR A 17 7.914 8.485 -6.282 1.00 2.34 H new ATOM 0 HB2 TYR A 17 7.041 7.059 -4.527 1.00 41.13 H new ATOM 0 HB3 TYR A 17 7.487 6.064 -5.899 1.00 41.13 H new ATOM 0 HD1 TYR A 17 8.847 7.277 -2.624 1.00 41.35 H new ATOM 0 HD2 TYR A 17 8.880 4.199 -5.570 1.00 24.43 H new ATOM 0 HE1 TYR A 17 10.264 5.900 -1.166 1.00 62.23 H new ATOM 0 HE2 TYR A 17 10.290 2.815 -4.111 1.00 45.54 H new ATOM 0 HH TYR A 17 11.350 2.651 -2.178 1.00 34.02 H new ATOM 266 N GLU A 18 10.430 8.351 -4.173 1.00 71.14 N ATOM 267 CA GLU A 18 11.126 9.088 -3.125 1.00 34.21 C ATOM 268 C GLU A 18 11.394 10.526 -3.557 1.00 40.43 C ATOM 269 O GLU A 18 11.384 11.445 -2.737 1.00 42.42 O ATOM 270 CB GLU A 18 12.444 8.395 -2.773 1.00 12.13 C ATOM 271 CG GLU A 18 12.429 7.713 -1.415 1.00 42.10 C ATOM 272 CD GLU A 18 13.718 7.921 -0.644 1.00 1.22 C ATOM 273 OE1 GLU A 18 13.839 8.960 0.039 1.00 33.35 O ATOM 274 OE2 GLU A 18 14.606 7.047 -0.723 1.00 74.44 O ATOM 0 H GLU A 18 10.930 7.531 -4.515 1.00 71.14 H new ATOM 0 HA GLU A 18 10.486 9.106 -2.243 1.00 34.21 H new ATOM 0 HB2 GLU A 18 12.671 7.654 -3.540 1.00 12.13 H new ATOM 0 HB3 GLU A 18 13.248 9.131 -2.792 1.00 12.13 H new ATOM 0 HG2 GLU A 18 11.594 8.096 -0.829 1.00 42.10 H new ATOM 0 HG3 GLU A 18 12.259 6.645 -1.551 1.00 42.10 H new ATOM 281 N LEU A 19 11.634 10.714 -4.850 1.00 41.03 N ATOM 282 CA LEU A 19 11.906 12.040 -5.393 1.00 41.44 C ATOM 283 C LEU A 19 10.804 13.023 -5.009 1.00 60.52 C ATOM 284 O LEU A 19 11.072 14.084 -4.444 1.00 65.32 O ATOM 285 CB LEU A 19 12.037 11.973 -6.916 1.00 34.20 C ATOM 286 CG LEU A 19 13.414 11.585 -7.455 1.00 20.11 C ATOM 287 CD1 LEU A 19 14.500 12.419 -6.794 1.00 42.30 C ATOM 288 CD2 LEU A 19 13.673 10.101 -7.238 1.00 51.15 C ATOM 0 H LEU A 19 11.646 9.965 -5.542 1.00 41.03 H new ATOM 0 HA LEU A 19 12.846 12.393 -4.969 1.00 41.44 H new ATOM 0 HB2 LEU A 19 11.307 11.257 -7.292 1.00 34.20 H new ATOM 0 HB3 LEU A 19 11.769 12.947 -7.327 1.00 34.20 H new ATOM 0 HG LEU A 19 13.433 11.784 -8.527 1.00 20.11 H new ATOM 0 HD11 LEU A 19 15.473 12.129 -7.190 1.00 42.30 H new ATOM 0 HD12 LEU A 19 14.324 13.475 -7.000 1.00 42.30 H new ATOM 0 HD13 LEU A 19 14.482 12.252 -5.717 1.00 42.30 H new ATOM 0 HD21 LEU A 19 14.658 9.843 -7.628 1.00 51.15 H new ATOM 0 HD22 LEU A 19 13.635 9.877 -6.172 1.00 51.15 H new ATOM 0 HD23 LEU A 19 12.913 9.519 -7.759 1.00 51.15 H new ATOM 300 N LEU A 20 9.563 12.661 -5.317 1.00 43.43 N ATOM 301 CA LEU A 20 8.419 13.510 -5.002 1.00 60.33 C ATOM 302 C LEU A 20 8.036 13.383 -3.531 1.00 40.32 C ATOM 303 O LEU A 20 7.586 14.347 -2.911 1.00 12.20 O ATOM 304 CB LEU A 20 7.226 13.139 -5.885 1.00 41.33 C ATOM 305 CG LEU A 20 7.548 12.799 -7.341 1.00 5.22 C ATOM 306 CD1 LEU A 20 7.080 11.392 -7.677 1.00 33.14 C ATOM 307 CD2 LEU A 20 6.911 13.814 -8.279 1.00 64.32 C ATOM 0 H LEU A 20 9.324 11.786 -5.784 1.00 43.43 H new ATOM 0 HA LEU A 20 8.700 14.545 -5.197 1.00 60.33 H new ATOM 0 HB2 LEU A 20 6.720 12.284 -5.437 1.00 41.33 H new ATOM 0 HB3 LEU A 20 6.520 13.969 -5.874 1.00 41.33 H new ATOM 0 HG LEU A 20 8.629 12.841 -7.473 1.00 5.22 H new ATOM 0 HD11 LEU A 20 7.318 11.168 -8.717 1.00 33.14 H new ATOM 0 HD12 LEU A 20 7.584 10.676 -7.027 1.00 33.14 H new ATOM 0 HD13 LEU A 20 6.003 11.322 -7.528 1.00 33.14 H new ATOM 0 HD21 LEU A 20 7.151 13.556 -9.311 1.00 64.32 H new ATOM 0 HD22 LEU A 20 5.829 13.805 -8.145 1.00 64.32 H new ATOM 0 HD23 LEU A 20 7.296 14.809 -8.055 1.00 64.32 H new ATOM 319 N HIS A 21 8.220 12.189 -2.978 1.00 32.23 N ATOM 320 CA HIS A 21 7.896 11.937 -1.578 1.00 21.11 C ATOM 321 C HIS A 21 8.785 12.767 -0.657 1.00 0.11 C ATOM 322 O HIS A 21 8.468 12.965 0.515 1.00 21.03 O ATOM 323 CB HIS A 21 8.054 10.451 -1.255 1.00 65.24 C ATOM 324 CG HIS A 21 6.767 9.687 -1.302 1.00 51.12 C ATOM 325 ND1 HIS A 21 6.314 8.910 -0.257 1.00 3.12 N ATOM 326 CD2 HIS A 21 5.833 9.586 -2.276 1.00 73.33 C ATOM 327 CE1 HIS A 21 5.158 8.362 -0.587 1.00 3.45 C ATOM 328 NE2 HIS A 21 4.843 8.757 -1.807 1.00 65.22 N ATOM 0 H HIS A 21 8.592 11.381 -3.477 1.00 32.23 H new ATOM 0 HA HIS A 21 6.859 12.228 -1.413 1.00 21.11 H new ATOM 0 HB2 HIS A 21 8.756 10.007 -1.961 1.00 65.24 H new ATOM 0 HB3 HIS A 21 8.492 10.348 -0.262 1.00 65.24 H new ATOM 0 HD2 HIS A 21 5.861 10.068 -3.242 1.00 73.33 H new ATOM 0 HE1 HIS A 21 4.571 7.703 0.035 1.00 3.45 H new ATOM 0 HE2 HIS A 21 4.002 8.490 -2.318 1.00 65.22 H new ATOM 336 N GLY A 22 9.901 13.250 -1.196 1.00 35.11 N ATOM 337 CA GLY A 22 10.818 14.052 -0.408 1.00 63.02 C ATOM 338 C GLY A 22 10.844 15.503 -0.847 1.00 32.30 C ATOM 339 O GLY A 22 10.886 16.409 -0.015 1.00 75.15 O ATOM 0 H GLY A 22 10.186 13.100 -2.164 1.00 35.11 H new ATOM 0 HA2 GLY A 22 10.532 13.999 0.642 1.00 63.02 H new ATOM 0 HA3 GLY A 22 11.821 13.634 -0.487 1.00 63.02 H new ATOM 343 N ALA A 23 10.820 15.723 -2.157 1.00 45.53 N ATOM 344 CA ALA A 23 10.841 17.074 -2.705 1.00 11.11 C ATOM 345 C ALA A 23 9.436 17.666 -2.760 1.00 24.35 C ATOM 346 O ALA A 23 9.236 18.768 -3.268 1.00 31.13 O ATOM 347 CB ALA A 23 11.469 17.072 -4.091 1.00 2.44 C ATOM 0 H ALA A 23 10.786 14.983 -2.859 1.00 45.53 H new ATOM 0 HA ALA A 23 11.445 17.697 -2.045 1.00 11.11 H new ATOM 0 HB1 ALA A 23 11.478 18.087 -4.488 1.00 2.44 H new ATOM 0 HB2 ALA A 23 12.491 16.698 -4.027 1.00 2.44 H new ATOM 0 HB3 ALA A 23 10.888 16.429 -4.753 1.00 2.44 H new ATOM 353 N GLY A 24 8.466 16.925 -2.233 1.00 21.31 N ATOM 354 CA GLY A 24 7.092 17.392 -2.233 1.00 3.51 C ATOM 355 C GLY A 24 6.096 16.265 -2.048 1.00 10.21 C ATOM 356 O GLY A 24 5.528 15.765 -3.018 1.00 32.14 O ATOM 0 H GLY A 24 8.607 16.010 -1.806 1.00 21.31 H new ATOM 0 HA2 GLY A 24 6.960 18.123 -1.436 1.00 3.51 H new ATOM 0 HA3 GLY A 24 6.886 17.904 -3.173 1.00 3.51 H new ATOM 360 N ASN A 25 5.885 15.863 -0.799 1.00 14.42 N ATOM 361 CA ASN A 25 4.951 14.786 -0.490 1.00 65.11 C ATOM 362 C ASN A 25 3.516 15.302 -0.459 1.00 70.31 C ATOM 363 O ASN A 25 2.583 14.597 -0.847 1.00 2.24 O ATOM 364 CB ASN A 25 5.305 14.147 0.854 1.00 33.24 C ATOM 365 CG ASN A 25 5.023 15.069 2.025 1.00 44.32 C ATOM 366 OD1 ASN A 25 5.836 15.931 2.360 1.00 63.03 O ATOM 367 ND2 ASN A 25 3.867 14.892 2.653 1.00 21.32 N ATOM 0 H ASN A 25 6.348 16.267 0.015 1.00 14.42 H new ATOM 0 HA ASN A 25 5.030 14.034 -1.275 1.00 65.11 H new ATOM 0 HB2 ASN A 25 4.736 13.225 0.976 1.00 33.24 H new ATOM 0 HB3 ASN A 25 6.360 13.873 0.856 1.00 33.24 H new ATOM 0 HD21 ASN A 25 3.623 15.483 3.448 1.00 21.32 H new ATOM 0 HD22 ASN A 25 3.223 14.165 2.341 1.00 21.32 H new ATOM 374 N HIS A 26 3.346 16.536 0.004 1.00 43.11 N ATOM 375 CA HIS A 26 2.024 17.147 0.084 1.00 4.54 C ATOM 376 C HIS A 26 1.409 17.296 -1.304 1.00 2.22 C ATOM 377 O HIS A 26 0.188 17.275 -1.458 1.00 25.52 O ATOM 378 CB HIS A 26 2.112 18.514 0.765 1.00 32.43 C ATOM 379 CG HIS A 26 2.275 18.433 2.252 1.00 62.41 C ATOM 380 ND1 HIS A 26 2.938 19.391 2.990 1.00 64.55 N ATOM 381 CD2 HIS A 26 1.855 17.501 3.139 1.00 25.42 C ATOM 382 CE1 HIS A 26 2.921 19.050 4.266 1.00 50.41 C ATOM 383 NE2 HIS A 26 2.269 17.907 4.384 1.00 44.53 N ATOM 0 H HIS A 26 4.107 17.132 0.329 1.00 43.11 H new ATOM 0 HA HIS A 26 1.384 16.494 0.677 1.00 4.54 H new ATOM 0 HB2 HIS A 26 2.953 19.066 0.345 1.00 32.43 H new ATOM 0 HB3 HIS A 26 1.211 19.083 0.537 1.00 32.43 H new ATOM 0 HD2 HIS A 26 1.298 16.605 2.910 1.00 25.42 H new ATOM 0 HE1 HIS A 26 3.365 19.610 5.076 1.00 50.41 H new ATOM 0 HE2 HIS A 26 2.101 17.408 5.257 1.00 44.53 H new ATOM 391 N ALA A 27 2.263 17.448 -2.311 1.00 11.00 N ATOM 392 CA ALA A 27 1.803 17.599 -3.686 1.00 2.21 C ATOM 393 C ALA A 27 0.934 16.419 -4.107 1.00 14.32 C ATOM 394 O ALA A 27 -0.049 16.587 -4.829 1.00 64.40 O ATOM 395 CB ALA A 27 2.990 17.744 -4.626 1.00 44.34 C ATOM 0 H ALA A 27 3.277 17.470 -2.200 1.00 11.00 H new ATOM 0 HA ALA A 27 1.196 18.502 -3.743 1.00 2.21 H new ATOM 0 HB1 ALA A 27 2.632 17.856 -5.649 1.00 44.34 H new ATOM 0 HB2 ALA A 27 3.570 18.623 -4.346 1.00 44.34 H new ATOM 0 HB3 ALA A 27 3.619 16.857 -4.557 1.00 44.34 H new ATOM 401 N ALA A 28 1.302 15.226 -3.651 1.00 51.50 N ATOM 402 CA ALA A 28 0.554 14.019 -3.980 1.00 3.15 C ATOM 403 C ALA A 28 -0.618 13.822 -3.024 1.00 24.11 C ATOM 404 O ALA A 28 -1.648 13.263 -3.397 1.00 30.11 O ATOM 405 CB ALA A 28 1.472 12.806 -3.950 1.00 31.31 C ATOM 0 H ALA A 28 2.113 15.070 -3.053 1.00 51.50 H new ATOM 0 HA ALA A 28 0.152 14.132 -4.987 1.00 3.15 H new ATOM 0 HB1 ALA A 28 0.901 11.911 -4.197 1.00 31.31 H new ATOM 0 HB2 ALA A 28 2.273 12.938 -4.677 1.00 31.31 H new ATOM 0 HB3 ALA A 28 1.901 12.699 -2.954 1.00 31.31 H new ATOM 411 N GLY A 29 -0.452 14.285 -1.788 1.00 72.53 N ATOM 412 CA GLY A 29 -1.504 14.148 -0.798 1.00 55.32 C ATOM 413 C GLY A 29 -2.684 15.059 -1.077 1.00 20.22 C ATOM 414 O GLY A 29 -3.829 14.706 -0.793 1.00 72.04 O ATOM 0 H GLY A 29 0.392 14.752 -1.455 1.00 72.53 H new ATOM 0 HA2 GLY A 29 -1.845 13.113 -0.775 1.00 55.32 H new ATOM 0 HA3 GLY A 29 -1.101 14.372 0.190 1.00 55.32 H new ATOM 418 N ILE A 30 -2.405 16.233 -1.632 1.00 4.45 N ATOM 419 CA ILE A 30 -3.452 17.197 -1.947 1.00 62.24 C ATOM 420 C ILE A 30 -4.056 16.922 -3.320 1.00 61.33 C ATOM 421 O ILE A 30 -5.275 16.952 -3.492 1.00 14.24 O ATOM 422 CB ILE A 30 -2.917 18.641 -1.914 1.00 60.33 C ATOM 423 CG1 ILE A 30 -2.312 18.952 -0.544 1.00 1.30 C ATOM 424 CG2 ILE A 30 -4.029 19.625 -2.245 1.00 1.13 C ATOM 425 CD1 ILE A 30 -3.334 19.383 0.484 1.00 13.22 C ATOM 0 H ILE A 30 -1.463 16.540 -1.873 1.00 4.45 H new ATOM 0 HA ILE A 30 -4.223 17.087 -1.184 1.00 62.24 H new ATOM 0 HB ILE A 30 -2.135 18.741 -2.666 1.00 60.33 H new ATOM 0 HG12 ILE A 30 -1.790 18.068 -0.177 1.00 1.30 H new ATOM 0 HG13 ILE A 30 -1.566 19.739 -0.655 1.00 1.30 H new ATOM 0 HG21 ILE A 30 -3.636 20.641 -2.218 1.00 1.13 H new ATOM 0 HG22 ILE A 30 -4.418 19.413 -3.241 1.00 1.13 H new ATOM 0 HG23 ILE A 30 -4.831 19.527 -1.514 1.00 1.13 H new ATOM 0 HD11 ILE A 30 -2.834 19.587 1.431 1.00 13.22 H new ATOM 0 HD12 ILE A 30 -3.839 20.285 0.139 1.00 13.22 H new ATOM 0 HD13 ILE A 30 -4.066 18.588 0.624 1.00 13.22 H new ATOM 437 N LEU A 31 -3.196 16.651 -4.296 1.00 4.44 N ATOM 438 CA LEU A 31 -3.644 16.368 -5.655 1.00 1.33 C ATOM 439 C LEU A 31 -4.535 15.131 -5.687 1.00 63.45 C ATOM 440 O LEU A 31 -5.439 15.024 -6.516 1.00 53.44 O ATOM 441 CB LEU A 31 -2.441 16.170 -6.579 1.00 30.44 C ATOM 442 CG LEU A 31 -1.819 14.773 -6.580 1.00 75.42 C ATOM 443 CD1 LEU A 31 -2.715 13.791 -7.319 1.00 72.33 C ATOM 444 CD2 LEU A 31 -0.432 14.807 -7.205 1.00 74.33 C ATOM 0 H LEU A 31 -2.184 16.621 -4.171 1.00 4.44 H new ATOM 0 HA LEU A 31 -4.226 17.221 -6.005 1.00 1.33 H new ATOM 0 HB2 LEU A 31 -2.747 16.411 -7.597 1.00 30.44 H new ATOM 0 HB3 LEU A 31 -1.671 16.889 -6.299 1.00 30.44 H new ATOM 0 HG LEU A 31 -1.722 14.438 -5.547 1.00 75.42 H new ATOM 0 HD11 LEU A 31 -2.257 12.802 -7.310 1.00 72.33 H new ATOM 0 HD12 LEU A 31 -3.687 13.745 -6.828 1.00 72.33 H new ATOM 0 HD13 LEU A 31 -2.844 14.121 -8.350 1.00 72.33 H new ATOM 0 HD21 LEU A 31 -0.005 13.804 -7.197 1.00 74.33 H new ATOM 0 HD22 LEU A 31 -0.505 15.162 -8.233 1.00 74.33 H new ATOM 0 HD23 LEU A 31 0.208 15.479 -6.633 1.00 74.33 H new ATOM 456 N THR A 32 -4.274 14.196 -4.778 1.00 73.05 N ATOM 457 CA THR A 32 -5.052 12.966 -4.702 1.00 55.13 C ATOM 458 C THR A 32 -6.318 13.166 -3.876 1.00 50.44 C ATOM 459 O THR A 32 -7.399 12.717 -4.259 1.00 52.34 O ATOM 460 CB THR A 32 -4.229 11.818 -4.089 1.00 34.40 C ATOM 461 OG1 THR A 32 -4.974 10.596 -4.146 1.00 72.04 O ATOM 462 CG2 THR A 32 -3.862 12.126 -2.645 1.00 40.03 C ATOM 0 H THR A 32 -3.530 14.268 -4.084 1.00 73.05 H new ATOM 0 HA THR A 32 -5.326 12.702 -5.723 1.00 55.13 H new ATOM 0 HB THR A 32 -3.311 11.711 -4.666 1.00 34.40 H new ATOM 0 HG1 THR A 32 -4.443 9.871 -3.756 1.00 72.04 H new ATOM 0 HG21 THR A 32 -3.281 11.301 -2.233 1.00 40.03 H new ATOM 0 HG22 THR A 32 -3.270 13.041 -2.607 1.00 40.03 H new ATOM 0 HG23 THR A 32 -4.771 12.258 -2.059 1.00 40.03 H new ATOM 470 N LEU A 33 -6.178 13.843 -2.742 1.00 44.52 N ATOM 471 CA LEU A 33 -7.311 14.104 -1.862 1.00 0.44 C ATOM 472 C LEU A 33 -7.116 15.409 -1.096 1.00 15.22 C ATOM 473 O LEU A 33 -6.509 15.432 -0.026 1.00 55.54 O ATOM 474 CB LEU A 33 -7.496 12.946 -0.880 1.00 13.24 C ATOM 475 CG LEU A 33 -8.503 11.872 -1.291 1.00 74.12 C ATOM 476 CD1 LEU A 33 -7.860 10.494 -1.254 1.00 2.52 C ATOM 477 CD2 LEU A 33 -9.728 11.915 -0.389 1.00 10.11 C ATOM 0 H LEU A 33 -5.291 14.221 -2.410 1.00 44.52 H new ATOM 0 HA LEU A 33 -8.205 14.196 -2.479 1.00 0.44 H new ATOM 0 HB2 LEU A 33 -6.528 12.468 -0.726 1.00 13.24 H new ATOM 0 HB3 LEU A 33 -7.805 13.357 0.081 1.00 13.24 H new ATOM 0 HG LEU A 33 -8.822 12.074 -2.313 1.00 74.12 H new ATOM 0 HD11 LEU A 33 -8.592 9.743 -1.550 1.00 2.52 H new ATOM 0 HD12 LEU A 33 -7.015 10.468 -1.942 1.00 2.52 H new ATOM 0 HD13 LEU A 33 -7.511 10.282 -0.243 1.00 2.52 H new ATOM 0 HD21 LEU A 33 -10.434 11.143 -0.697 1.00 10.11 H new ATOM 0 HD22 LEU A 33 -9.426 11.740 0.644 1.00 10.11 H new ATOM 0 HD23 LEU A 33 -10.203 12.893 -0.467 1.00 10.11 H new HETATM 489 N NH2 A 34 -7.639 16.497 -1.650 1.00 5.32 N TER 492 NH2 A 34