USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 226 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 13 THR OG1 : rot 137:sc= 1.08 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.437 K(o=1.5,f=-3.5) USER MOD Single : A 11 SER OG : rot 36:sc= -0.475 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 139:sc= -0.737 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.385 USER MOD Single : A 23 TYR OH : rot -114:sc= 0.299 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.22 K(o=-1.2,f=-11!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.334 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -88:sc= -0.235 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.202 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 6.352 -0.737 -1.368 1.00 4.34 N ATOM 9 CA SER A 11 7.792 -0.947 -1.462 1.00 22.11 C ATOM 10 C SER A 11 8.211 -1.198 -2.907 1.00 41.14 C ATOM 11 O SER A 11 9.301 -1.707 -3.170 1.00 33.13 O ATOM 12 CB SER A 11 8.215 -2.127 -0.584 1.00 42.14 C ATOM 13 OG SER A 11 9.010 -1.693 0.506 1.00 55.43 O ATOM 0 HA SER A 11 8.290 -0.044 -1.109 1.00 22.11 H new ATOM 0 HB2 SER A 11 7.330 -2.642 -0.210 1.00 42.14 H new ATOM 0 HB3 SER A 11 8.774 -2.847 -1.182 1.00 42.14 H new ATOM 0 HG SER A 11 8.683 -0.826 0.824 1.00 55.43 H new ATOM 19 N TRP A 12 7.338 -0.837 -3.840 1.00 52.34 N ATOM 20 CA TRP A 12 7.616 -1.022 -5.260 1.00 61.31 C ATOM 21 C TRP A 12 8.445 0.134 -5.808 1.00 50.21 C ATOM 22 O TRP A 12 8.641 1.146 -5.133 1.00 62.44 O ATOM 23 CB TRP A 12 6.309 -1.146 -6.045 1.00 62.11 C ATOM 24 CG TRP A 12 5.480 -2.325 -5.635 1.00 75.12 C ATOM 25 CD1 TRP A 12 4.855 -2.510 -4.435 1.00 55.01 C ATOM 26 CD2 TRP A 12 5.187 -3.483 -6.425 1.00 12.01 C ATOM 27 NE1 TRP A 12 4.191 -3.713 -4.431 1.00 72.22 N ATOM 28 CE2 TRP A 12 4.378 -4.329 -5.640 1.00 43.34 C ATOM 29 CE3 TRP A 12 5.527 -3.887 -7.719 1.00 10.33 C ATOM 30 CZ2 TRP A 12 3.908 -5.553 -6.109 1.00 12.44 C ATOM 31 CZ3 TRP A 12 5.060 -5.102 -8.182 1.00 15.22 C ATOM 32 CH2 TRP A 12 4.256 -5.923 -7.379 1.00 45.10 C ATOM 0 H TRP A 12 6.432 -0.414 -3.639 1.00 52.34 H new ATOM 0 HA TRP A 12 8.189 -1.942 -5.375 1.00 61.31 H new ATOM 0 HB2 TRP A 12 5.725 -0.236 -5.910 1.00 62.11 H new ATOM 0 HB3 TRP A 12 6.538 -1.224 -7.108 1.00 62.11 H new ATOM 0 HD1 TRP A 12 4.879 -1.813 -3.610 1.00 55.01 H new ATOM 0 HE1 TRP A 12 3.647 -4.087 -3.653 1.00 72.22 H new ATOM 0 HE3 TRP A 12 6.144 -3.260 -8.346 1.00 10.33 H new ATOM 0 HZ2 TRP A 12 3.290 -6.188 -5.491 1.00 12.44 H new ATOM 0 HZ3 TRP A 12 5.319 -5.425 -9.180 1.00 15.22 H new ATOM 0 HH2 TRP A 12 3.905 -6.866 -7.771 1.00 45.10 H new ATOM 43 N THR A 13 8.930 -0.021 -7.036 1.00 41.42 N ATOM 44 CA THR A 13 9.739 1.011 -7.674 1.00 73.41 C ATOM 45 C THR A 13 9.329 1.208 -9.129 1.00 45.41 C ATOM 46 O THR A 13 9.422 0.287 -9.940 1.00 13.15 O ATOM 47 CB THR A 13 11.238 0.664 -7.617 1.00 64.10 C ATOM 48 OG1 THR A 13 11.462 -0.637 -8.173 1.00 41.41 O ATOM 49 CG2 THR A 13 11.749 0.703 -6.184 1.00 52.15 C ATOM 0 H THR A 13 8.777 -0.851 -7.609 1.00 41.42 H new ATOM 0 HA THR A 13 9.567 1.935 -7.122 1.00 73.41 H new ATOM 0 HB THR A 13 11.782 1.407 -8.201 1.00 64.10 H new ATOM 0 HG1 THR A 13 12.258 -0.616 -8.744 1.00 41.41 H new ATOM 0 HG21 THR A 13 12.810 0.454 -6.169 1.00 52.15 H new ATOM 0 HG22 THR A 13 11.605 1.702 -5.773 1.00 52.15 H new ATOM 0 HG23 THR A 13 11.199 -0.020 -5.582 1.00 52.15 H new ATOM 57 N GLU A 14 8.878 2.416 -9.453 1.00 50.12 N ATOM 58 CA GLU A 14 8.455 2.733 -10.812 1.00 53.31 C ATOM 59 C GLU A 14 9.657 2.835 -11.747 1.00 32.04 C ATOM 60 O GLU A 14 10.482 3.740 -11.619 1.00 11.21 O ATOM 61 CB GLU A 14 7.667 4.045 -10.832 1.00 2.14 C ATOM 62 CG GLU A 14 7.145 4.421 -12.208 1.00 34.20 C ATOM 63 CD GLU A 14 6.897 5.910 -12.351 1.00 70.15 C ATOM 64 OE1 GLU A 14 5.811 6.372 -11.943 1.00 51.11 O ATOM 65 OE2 GLU A 14 7.788 6.613 -12.872 1.00 22.31 O ATOM 0 H GLU A 14 8.796 3.190 -8.794 1.00 50.12 H new ATOM 0 HA GLU A 14 7.812 1.926 -11.162 1.00 53.31 H new ATOM 0 HB2 GLU A 14 6.826 3.964 -10.143 1.00 2.14 H new ATOM 0 HB3 GLU A 14 8.305 4.848 -10.463 1.00 2.14 H new ATOM 0 HG2 GLU A 14 7.862 4.102 -12.964 1.00 34.20 H new ATOM 0 HG3 GLU A 14 6.217 3.882 -12.400 1.00 34.20 H new ATOM 72 N HIS A 15 9.749 1.899 -12.686 1.00 42.33 N ATOM 73 CA HIS A 15 10.850 1.883 -13.643 1.00 61.20 C ATOM 74 C HIS A 15 10.347 2.166 -15.055 1.00 72.13 C ATOM 75 O HIS A 15 9.147 2.329 -15.277 1.00 51.13 O ATOM 76 CB HIS A 15 11.566 0.532 -13.605 1.00 41.44 C ATOM 77 CG HIS A 15 12.362 0.311 -12.356 1.00 32.00 C ATOM 78 ND1 HIS A 15 13.643 0.792 -12.184 1.00 72.54 N ATOM 79 CD2 HIS A 15 12.051 -0.343 -11.212 1.00 55.14 C ATOM 80 CE1 HIS A 15 14.086 0.441 -10.990 1.00 52.31 C ATOM 81 NE2 HIS A 15 13.138 -0.248 -10.380 1.00 4.42 N ATOM 0 H HIS A 15 9.075 1.142 -12.805 1.00 42.33 H new ATOM 0 HA HIS A 15 11.554 2.667 -13.363 1.00 61.20 H new ATOM 0 HB2 HIS A 15 10.828 -0.264 -13.701 1.00 41.44 H new ATOM 0 HB3 HIS A 15 12.229 0.457 -14.467 1.00 41.44 H new ATOM 0 HD1 HIS A 15 14.167 1.334 -12.871 1.00 72.54 H new ATOM 0 HD2 HIS A 15 11.120 -0.846 -10.995 1.00 55.14 H new ATOM 0 HE1 HIS A 15 15.058 0.677 -10.582 1.00 52.31 H new ATOM 89 N LYS A 16 11.272 2.224 -16.007 1.00 71.23 N ATOM 90 CA LYS A 16 10.923 2.487 -17.398 1.00 65.35 C ATOM 91 C LYS A 16 11.395 1.351 -18.301 1.00 54.13 C ATOM 92 O LYS A 16 12.570 0.986 -18.293 1.00 61.12 O ATOM 93 CB LYS A 16 11.541 3.809 -17.859 1.00 63.34 C ATOM 94 CG LYS A 16 10.732 4.517 -18.932 1.00 13.35 C ATOM 95 CD LYS A 16 9.578 5.303 -18.331 1.00 43.40 C ATOM 96 CE LYS A 16 8.865 6.139 -19.383 1.00 65.23 C ATOM 97 NZ LYS A 16 9.534 7.452 -19.595 1.00 41.50 N ATOM 0 H LYS A 16 12.270 2.092 -15.840 1.00 71.23 H new ATOM 0 HA LYS A 16 9.837 2.557 -17.468 1.00 65.35 H new ATOM 0 HB2 LYS A 16 11.646 4.471 -16.999 1.00 63.34 H new ATOM 0 HB3 LYS A 16 12.545 3.618 -18.239 1.00 63.34 H new ATOM 0 HG2 LYS A 16 11.380 5.191 -19.492 1.00 13.35 H new ATOM 0 HG3 LYS A 16 10.345 3.784 -19.640 1.00 13.35 H new ATOM 0 HD2 LYS A 16 8.869 4.615 -17.870 1.00 43.40 H new ATOM 0 HD3 LYS A 16 9.952 5.953 -17.540 1.00 43.40 H new ATOM 0 HE2 LYS A 16 8.836 5.590 -20.324 1.00 65.23 H new ATOM 0 HE3 LYS A 16 7.832 6.303 -19.077 1.00 65.23 H new ATOM 0 HZ1 LYS A 16 9.018 7.992 -20.319 1.00 41.50 H new ATOM 0 HZ2 LYS A 16 9.540 7.987 -18.703 1.00 41.50 H new ATOM 0 HZ3 LYS A 16 10.512 7.296 -19.911 1.00 41.50 H new ATOM 111 N SER A 17 10.470 0.798 -19.080 1.00 22.43 N ATOM 112 CA SER A 17 10.791 -0.298 -19.987 1.00 20.11 C ATOM 113 C SER A 17 11.661 0.190 -21.142 1.00 32.55 C ATOM 114 O SER A 17 11.705 1.378 -21.461 1.00 35.23 O ATOM 115 CB SER A 17 9.508 -0.930 -20.531 1.00 44.11 C ATOM 116 OG SER A 17 8.615 0.061 -21.009 1.00 32.22 O ATOM 0 H SER A 17 9.493 1.091 -19.101 1.00 22.43 H new ATOM 0 HA SER A 17 11.348 -1.049 -19.427 1.00 20.11 H new ATOM 0 HB2 SER A 17 9.753 -1.622 -21.336 1.00 44.11 H new ATOM 0 HB3 SER A 17 9.024 -1.512 -19.746 1.00 44.11 H new ATOM 0 HG SER A 17 8.205 -0.244 -21.845 1.00 32.22 H new ATOM 122 N PRO A 18 12.371 -0.750 -21.784 1.00 11.30 N ATOM 123 CA PRO A 18 13.253 -0.441 -22.914 1.00 13.14 C ATOM 124 C PRO A 18 12.476 -0.035 -24.161 1.00 73.44 C ATOM 125 O PRO A 18 13.063 0.353 -25.171 1.00 43.11 O ATOM 126 CB PRO A 18 13.998 -1.757 -23.152 1.00 10.53 C ATOM 127 CG PRO A 18 13.087 -2.809 -22.621 1.00 24.32 C ATOM 128 CD PRO A 18 12.367 -2.186 -21.457 1.00 43.44 C ATOM 0 HA PRO A 18 13.909 0.403 -22.701 1.00 13.14 H new ATOM 0 HB2 PRO A 18 14.204 -1.909 -24.211 1.00 10.53 H new ATOM 0 HB3 PRO A 18 14.958 -1.767 -22.636 1.00 10.53 H new ATOM 0 HG2 PRO A 18 12.382 -3.137 -23.385 1.00 24.32 H new ATOM 0 HG3 PRO A 18 13.648 -3.689 -22.307 1.00 24.32 H new ATOM 0 HD2 PRO A 18 11.353 -2.573 -21.358 1.00 43.44 H new ATOM 0 HD3 PRO A 18 12.878 -2.385 -20.515 1.00 43.44 H new ATOM 136 N ASP A 19 11.153 -0.128 -24.085 1.00 13.11 N ATOM 137 CA ASP A 19 10.295 0.231 -25.208 1.00 50.13 C ATOM 138 C ASP A 19 9.812 1.673 -25.084 1.00 61.23 C ATOM 139 O ASP A 19 9.555 2.340 -26.085 1.00 55.22 O ATOM 140 CB ASP A 19 9.097 -0.716 -25.286 1.00 33.32 C ATOM 141 CG ASP A 19 8.520 -0.807 -26.685 1.00 23.50 C ATOM 142 OD1 ASP A 19 9.250 -0.493 -27.648 1.00 72.54 O ATOM 143 OD2 ASP A 19 7.339 -1.192 -26.817 1.00 22.14 O ATOM 0 H ASP A 19 10.651 -0.449 -23.257 1.00 13.11 H new ATOM 0 HA ASP A 19 10.880 0.140 -26.123 1.00 50.13 H new ATOM 0 HB2 ASP A 19 9.401 -1.709 -24.956 1.00 33.32 H new ATOM 0 HB3 ASP A 19 8.323 -0.375 -24.598 1.00 33.32 H new ATOM 148 N GLY A 20 9.691 2.147 -23.848 1.00 34.10 N ATOM 149 CA GLY A 20 9.238 3.506 -23.616 1.00 34.13 C ATOM 150 C GLY A 20 8.055 3.569 -22.670 1.00 12.11 C ATOM 151 O GLY A 20 7.434 4.621 -22.511 1.00 25.55 O ATOM 0 H GLY A 20 9.899 1.614 -23.003 1.00 34.10 H new ATOM 0 HA2 GLY A 20 10.059 4.094 -23.206 1.00 34.13 H new ATOM 0 HA3 GLY A 20 8.963 3.962 -24.567 1.00 34.13 H new ATOM 155 N ARG A 21 7.740 2.441 -22.042 1.00 62.20 N ATOM 156 CA ARG A 21 6.622 2.372 -21.109 1.00 72.24 C ATOM 157 C ARG A 21 7.103 2.531 -19.670 1.00 43.13 C ATOM 158 O ARG A 21 8.208 3.017 -19.423 1.00 73.02 O ATOM 159 CB ARG A 21 5.881 1.043 -21.266 1.00 74.32 C ATOM 160 CG ARG A 21 5.818 0.546 -22.701 1.00 63.23 C ATOM 161 CD ARG A 21 5.129 -0.807 -22.793 1.00 51.51 C ATOM 162 NE ARG A 21 4.106 -0.830 -23.835 1.00 12.20 N ATOM 163 CZ ARG A 21 3.449 -1.927 -24.196 1.00 11.44 C ATOM 164 NH1 ARG A 21 3.707 -3.083 -23.601 1.00 74.31 N ATOM 165 NH2 ARG A 21 2.532 -1.867 -25.153 1.00 34.55 N ATOM 0 H ARG A 21 8.243 1.562 -22.162 1.00 62.20 H new ATOM 0 HA ARG A 21 5.940 3.191 -21.338 1.00 72.24 H new ATOM 0 HB2 ARG A 21 6.371 0.289 -20.650 1.00 74.32 H new ATOM 0 HB3 ARG A 21 4.866 1.155 -20.885 1.00 74.32 H new ATOM 0 HG2 ARG A 21 5.283 1.270 -23.315 1.00 63.23 H new ATOM 0 HG3 ARG A 21 6.827 0.470 -23.105 1.00 63.23 H new ATOM 0 HD2 ARG A 21 5.871 -1.579 -22.997 1.00 51.51 H new ATOM 0 HD3 ARG A 21 4.674 -1.048 -21.832 1.00 51.51 H new ATOM 0 HE ARG A 21 3.884 0.044 -24.312 1.00 12.20 H new ATOM 0 HH11 ARG A 21 4.411 -3.132 -22.865 1.00 74.31 H new ATOM 0 HH12 ARG A 21 3.201 -3.924 -23.880 1.00 74.31 H new ATOM 0 HH21 ARG A 21 2.331 -0.978 -25.612 1.00 34.55 H new ATOM 0 HH22 ARG A 21 2.028 -2.709 -25.430 1.00 34.55 H new ATOM 179 N THR A 22 6.267 2.119 -18.723 1.00 11.04 N ATOM 180 CA THR A 22 6.606 2.217 -17.309 1.00 13.35 C ATOM 181 C THR A 22 6.114 0.996 -16.539 1.00 44.52 C ATOM 182 O THR A 22 4.939 0.636 -16.613 1.00 24.14 O ATOM 183 CB THR A 22 6.005 3.486 -16.674 1.00 22.22 C ATOM 184 OG1 THR A 22 6.585 4.653 -17.268 1.00 73.43 O ATOM 185 CG2 THR A 22 6.244 3.504 -15.171 1.00 52.25 C ATOM 0 H THR A 22 5.350 1.714 -18.910 1.00 11.04 H new ATOM 0 HA THR A 22 7.693 2.268 -17.248 1.00 13.35 H new ATOM 0 HB THR A 22 4.930 3.482 -16.855 1.00 22.22 H new ATOM 0 HG1 THR A 22 6.197 5.455 -16.860 1.00 73.43 H new ATOM 0 HG21 THR A 22 5.811 4.409 -14.745 1.00 52.25 H new ATOM 0 HG22 THR A 22 5.777 2.630 -14.718 1.00 52.25 H new ATOM 0 HG23 THR A 22 7.316 3.486 -14.973 1.00 52.25 H new ATOM 193 N TYR A 23 7.020 0.364 -15.801 1.00 41.24 N ATOM 194 CA TYR A 23 6.679 -0.818 -15.019 1.00 74.14 C ATOM 195 C TYR A 23 7.263 -0.728 -13.613 1.00 34.22 C ATOM 196 O TYR A 23 8.412 -0.326 -13.430 1.00 32.11 O ATOM 197 CB TYR A 23 7.189 -2.081 -15.716 1.00 11.23 C ATOM 198 CG TYR A 23 8.677 -2.297 -15.562 1.00 64.52 C ATOM 199 CD1 TYR A 23 9.578 -1.724 -16.452 1.00 11.04 C ATOM 200 CD2 TYR A 23 9.183 -3.076 -14.529 1.00 23.12 C ATOM 201 CE1 TYR A 23 10.939 -1.920 -16.316 1.00 12.41 C ATOM 202 CE2 TYR A 23 10.543 -3.276 -14.384 1.00 55.05 C ATOM 203 CZ TYR A 23 11.416 -2.696 -15.280 1.00 41.15 C ATOM 204 OH TYR A 23 12.771 -2.894 -15.141 1.00 13.20 O ATOM 0 H TYR A 23 7.996 0.651 -15.728 1.00 41.24 H new ATOM 0 HA TYR A 23 5.593 -0.869 -14.939 1.00 74.14 H new ATOM 0 HB2 TYR A 23 6.661 -2.946 -15.315 1.00 11.23 H new ATOM 0 HB3 TYR A 23 6.946 -2.024 -16.777 1.00 11.23 H new ATOM 0 HD1 TYR A 23 9.208 -1.115 -17.264 1.00 11.04 H new ATOM 0 HD2 TYR A 23 8.502 -3.533 -13.827 1.00 23.12 H new ATOM 0 HE1 TYR A 23 11.625 -1.468 -17.017 1.00 12.41 H new ATOM 0 HE2 TYR A 23 10.920 -3.883 -13.574 1.00 55.05 H new ATOM 0 HH TYR A 23 12.982 -3.838 -15.301 1.00 13.20 H new ATOM 214 N TYR A 24 6.462 -1.106 -12.622 1.00 64.12 N ATOM 215 CA TYR A 24 6.898 -1.067 -11.231 1.00 75.21 C ATOM 216 C TYR A 24 7.558 -2.383 -10.830 1.00 14.23 C ATOM 217 O TYR A 24 7.384 -3.405 -11.493 1.00 63.33 O ATOM 218 CB TYR A 24 5.710 -0.778 -10.311 1.00 60.13 C ATOM 219 CG TYR A 24 5.003 0.521 -10.626 1.00 32.13 C ATOM 220 CD1 TYR A 24 4.213 0.647 -11.762 1.00 45.23 C ATOM 221 CD2 TYR A 24 5.125 1.622 -9.787 1.00 74.12 C ATOM 222 CE1 TYR A 24 3.566 1.832 -12.054 1.00 51.21 C ATOM 223 CE2 TYR A 24 4.480 2.810 -10.070 1.00 54.23 C ATOM 224 CZ TYR A 24 3.702 2.910 -11.205 1.00 13.52 C ATOM 225 OH TYR A 24 3.059 4.093 -11.491 1.00 73.01 O ATOM 0 H TYR A 24 5.508 -1.442 -12.756 1.00 64.12 H new ATOM 0 HA TYR A 24 7.632 -0.268 -11.128 1.00 75.21 H new ATOM 0 HB2 TYR A 24 4.996 -1.598 -10.385 1.00 60.13 H new ATOM 0 HB3 TYR A 24 6.059 -0.751 -9.279 1.00 60.13 H new ATOM 0 HD1 TYR A 24 4.103 -0.196 -12.428 1.00 45.23 H new ATOM 0 HD2 TYR A 24 5.735 1.547 -8.899 1.00 74.12 H new ATOM 0 HE1 TYR A 24 2.957 1.914 -12.942 1.00 51.21 H new ATOM 0 HE2 TYR A 24 4.584 3.656 -9.407 1.00 54.23 H new ATOM 0 HH TYR A 24 3.258 4.751 -10.792 1.00 73.01 H new ATOM 235 N TYR A 25 8.314 -2.348 -9.739 1.00 24.44 N ATOM 236 CA TYR A 25 9.003 -3.536 -9.248 1.00 73.51 C ATOM 237 C TYR A 25 8.999 -3.577 -7.723 1.00 24.30 C ATOM 238 O TYR A 25 9.483 -2.657 -7.065 1.00 54.24 O ATOM 239 CB TYR A 25 10.441 -3.569 -9.767 1.00 42.11 C ATOM 240 CG TYR A 25 11.175 -4.849 -9.437 1.00 4.33 C ATOM 241 CD1 TYR A 25 11.657 -5.085 -8.155 1.00 21.11 C ATOM 242 CD2 TYR A 25 11.388 -5.821 -10.406 1.00 5.00 C ATOM 243 CE1 TYR A 25 12.329 -6.253 -7.848 1.00 41.43 C ATOM 244 CE2 TYR A 25 12.058 -6.992 -10.108 1.00 40.12 C ATOM 245 CZ TYR A 25 12.527 -7.203 -8.828 1.00 74.02 C ATOM 246 OH TYR A 25 13.195 -8.368 -8.528 1.00 3.42 O ATOM 0 H TYR A 25 8.466 -1.510 -9.177 1.00 24.44 H new ATOM 0 HA TYR A 25 8.471 -4.412 -9.618 1.00 73.51 H new ATOM 0 HB2 TYR A 25 10.431 -3.434 -10.849 1.00 42.11 H new ATOM 0 HB3 TYR A 25 10.990 -2.727 -9.346 1.00 42.11 H new ATOM 0 HD1 TYR A 25 11.504 -4.343 -7.385 1.00 21.11 H new ATOM 0 HD2 TYR A 25 11.024 -5.659 -11.410 1.00 5.00 H new ATOM 0 HE1 TYR A 25 12.697 -6.421 -6.847 1.00 41.43 H new ATOM 0 HE2 TYR A 25 12.214 -7.738 -10.873 1.00 40.12 H new ATOM 0 HH TYR A 25 13.248 -8.930 -9.329 1.00 3.42 H new ATOM 256 N ASN A 26 8.451 -4.653 -7.168 1.00 32.04 N ATOM 257 CA ASN A 26 8.384 -4.816 -5.720 1.00 12.31 C ATOM 258 C ASN A 26 9.752 -5.177 -5.149 1.00 72.02 C ATOM 259 O ASN A 26 10.265 -6.272 -5.381 1.00 71.24 O ATOM 260 CB ASN A 26 7.364 -5.897 -5.354 1.00 5.51 C ATOM 261 CG ASN A 26 6.943 -5.825 -3.899 1.00 12.30 C ATOM 262 OD1 ASN A 26 7.674 -5.308 -3.054 1.00 51.41 O ATOM 263 ND2 ASN A 26 5.758 -6.345 -3.600 1.00 62.10 N ATOM 0 H ASN A 26 8.047 -5.425 -7.699 1.00 32.04 H new ATOM 0 HA ASN A 26 8.069 -3.867 -5.287 1.00 12.31 H new ATOM 0 HB2 ASN A 26 6.485 -5.793 -5.990 1.00 5.51 H new ATOM 0 HB3 ASN A 26 7.790 -6.879 -5.558 1.00 5.51 H new ATOM 0 HD21 ASN A 26 5.421 -6.326 -2.638 1.00 62.10 H new ATOM 0 HD22 ASN A 26 5.185 -6.764 -4.333 1.00 62.10 H new ATOM 270 N THR A 27 10.338 -4.249 -4.400 1.00 5.50 N ATOM 271 CA THR A 27 11.647 -4.468 -3.796 1.00 54.02 C ATOM 272 C THR A 27 11.521 -5.186 -2.458 1.00 31.34 C ATOM 273 O THR A 27 12.508 -5.366 -1.745 1.00 33.21 O ATOM 274 CB THR A 27 12.398 -3.140 -3.585 1.00 14.24 C ATOM 275 OG1 THR A 27 12.057 -2.582 -2.311 1.00 0.04 O ATOM 276 CG2 THR A 27 12.060 -2.146 -4.686 1.00 10.13 C ATOM 0 H THR A 27 9.927 -3.338 -4.197 1.00 5.50 H new ATOM 0 HA THR A 27 12.214 -5.091 -4.488 1.00 54.02 H new ATOM 0 HB THR A 27 13.468 -3.344 -3.618 1.00 14.24 H new ATOM 0 HG1 THR A 27 11.150 -2.212 -2.348 1.00 0.04 H new ATOM 0 HG21 THR A 27 12.602 -1.216 -4.516 1.00 10.13 H new ATOM 0 HG22 THR A 27 12.347 -2.561 -5.652 1.00 10.13 H new ATOM 0 HG23 THR A 27 10.988 -1.947 -4.680 1.00 10.13 H new ATOM 284 N GLU A 28 10.301 -5.595 -2.123 1.00 20.22 N ATOM 285 CA GLU A 28 10.048 -6.294 -0.868 1.00 72.35 C ATOM 286 C GLU A 28 9.719 -7.763 -1.121 1.00 13.21 C ATOM 287 O GLU A 28 10.036 -8.631 -0.308 1.00 24.52 O ATOM 288 CB GLU A 28 8.900 -5.626 -0.109 1.00 74.12 C ATOM 289 CG GLU A 28 9.360 -4.760 1.051 1.00 31.14 C ATOM 290 CD GLU A 28 8.219 -4.349 1.961 1.00 34.43 C ATOM 291 OE1 GLU A 28 7.115 -4.917 1.823 1.00 51.44 O ATOM 292 OE2 GLU A 28 8.430 -3.460 2.813 1.00 71.34 O ATOM 0 H GLU A 28 9.473 -5.455 -2.702 1.00 20.22 H new ATOM 0 HA GLU A 28 10.953 -6.241 -0.263 1.00 72.35 H new ATOM 0 HB2 GLU A 28 8.325 -5.013 -0.803 1.00 74.12 H new ATOM 0 HB3 GLU A 28 8.228 -6.397 0.268 1.00 74.12 H new ATOM 0 HG2 GLU A 28 10.105 -5.303 1.632 1.00 31.14 H new ATOM 0 HG3 GLU A 28 9.849 -3.867 0.661 1.00 31.14 H new ATOM 299 N THR A 29 9.079 -8.033 -2.254 1.00 74.43 N ATOM 300 CA THR A 29 8.704 -9.395 -2.614 1.00 62.22 C ATOM 301 C THR A 29 9.324 -9.802 -3.946 1.00 53.13 C ATOM 302 O THR A 29 9.128 -10.922 -4.418 1.00 23.44 O ATOM 303 CB THR A 29 7.174 -9.552 -2.703 1.00 64.32 C ATOM 304 OG1 THR A 29 6.792 -10.869 -2.291 1.00 65.55 O ATOM 305 CG2 THR A 29 6.686 -9.297 -4.121 1.00 72.01 C ATOM 0 H THR A 29 8.809 -7.326 -2.938 1.00 74.43 H new ATOM 0 HA THR A 29 9.083 -10.046 -1.826 1.00 62.22 H new ATOM 0 HB THR A 29 6.716 -8.818 -2.040 1.00 64.32 H new ATOM 0 HG1 THR A 29 5.818 -10.960 -2.349 1.00 65.55 H new ATOM 0 HG21 THR A 29 5.603 -9.414 -4.160 1.00 72.01 H new ATOM 0 HG22 THR A 29 6.953 -8.284 -4.421 1.00 72.01 H new ATOM 0 HG23 THR A 29 7.152 -10.011 -4.800 1.00 72.01 H new ATOM 313 N LYS A 30 10.073 -8.885 -4.550 1.00 34.04 N ATOM 314 CA LYS A 30 10.724 -9.148 -5.828 1.00 34.15 C ATOM 315 C LYS A 30 9.693 -9.446 -6.912 1.00 0.10 C ATOM 316 O LYS A 30 9.619 -10.565 -7.419 1.00 12.12 O ATOM 317 CB LYS A 30 11.695 -10.323 -5.696 1.00 22.11 C ATOM 318 CG LYS A 30 12.854 -10.051 -4.753 1.00 22.34 C ATOM 319 CD LYS A 30 12.543 -10.513 -3.339 1.00 33.40 C ATOM 320 CE LYS A 30 13.650 -10.128 -2.370 1.00 12.31 C ATOM 321 NZ LYS A 30 13.610 -10.947 -1.127 1.00 73.43 N ATOM 0 H LYS A 30 10.244 -7.952 -4.174 1.00 34.04 H new ATOM 0 HA LYS A 30 11.280 -8.256 -6.115 1.00 34.15 H new ATOM 0 HB2 LYS A 30 11.148 -11.198 -5.343 1.00 22.11 H new ATOM 0 HB3 LYS A 30 12.090 -10.570 -6.682 1.00 22.11 H new ATOM 0 HG2 LYS A 30 13.746 -10.561 -5.115 1.00 22.34 H new ATOM 0 HG3 LYS A 30 13.077 -8.984 -4.747 1.00 22.34 H new ATOM 0 HD2 LYS A 30 11.601 -10.073 -3.010 1.00 33.40 H new ATOM 0 HD3 LYS A 30 12.410 -11.595 -3.330 1.00 33.40 H new ATOM 0 HE2 LYS A 30 14.618 -10.253 -2.856 1.00 12.31 H new ATOM 0 HE3 LYS A 30 13.556 -9.073 -2.113 1.00 12.31 H new ATOM 0 HZ1 LYS A 30 14.380 -10.654 -0.493 1.00 73.43 H new ATOM 0 HZ2 LYS A 30 12.697 -10.808 -0.649 1.00 73.43 H new ATOM 0 HZ3 LYS A 30 13.725 -11.952 -1.369 1.00 73.43 H new ATOM 335 N GLN A 31 8.902 -8.437 -7.263 1.00 71.32 N ATOM 336 CA GLN A 31 7.877 -8.592 -8.288 1.00 73.53 C ATOM 337 C GLN A 31 7.945 -7.456 -9.303 1.00 61.01 C ATOM 338 O GLN A 31 8.852 -6.625 -9.259 1.00 11.35 O ATOM 339 CB GLN A 31 6.488 -8.638 -7.648 1.00 42.52 C ATOM 340 CG GLN A 31 5.730 -9.925 -7.929 1.00 41.23 C ATOM 341 CD GLN A 31 4.235 -9.707 -8.053 1.00 0.40 C ATOM 342 OE1 GLN A 31 3.501 -9.781 -7.067 1.00 5.32 O ATOM 343 NE2 GLN A 31 3.775 -9.435 -9.269 1.00 33.44 N ATOM 0 H GLN A 31 8.951 -7.504 -6.853 1.00 71.32 H new ATOM 0 HA GLN A 31 8.060 -9.532 -8.809 1.00 73.53 H new ATOM 0 HB2 GLN A 31 6.590 -8.514 -6.570 1.00 42.52 H new ATOM 0 HB3 GLN A 31 5.902 -7.794 -8.012 1.00 42.52 H new ATOM 0 HG2 GLN A 31 6.106 -10.370 -8.850 1.00 41.23 H new ATOM 0 HG3 GLN A 31 5.924 -10.639 -7.128 1.00 41.23 H new ATOM 0 HE21 GLN A 31 4.419 -9.383 -10.058 1.00 33.44 H new ATOM 0 HE22 GLN A 31 2.778 -9.278 -9.414 1.00 33.44 H new ATOM 352 N SER A 32 6.981 -7.427 -10.217 1.00 53.33 N ATOM 353 CA SER A 32 6.934 -6.394 -11.246 1.00 70.42 C ATOM 354 C SER A 32 5.535 -6.289 -11.847 1.00 25.11 C ATOM 355 O SER A 32 4.758 -7.243 -11.812 1.00 72.31 O ATOM 356 CB SER A 32 7.953 -6.695 -12.347 1.00 71.31 C ATOM 357 OG SER A 32 8.879 -7.682 -11.928 1.00 65.34 O ATOM 0 H SER A 32 6.222 -8.107 -10.266 1.00 53.33 H new ATOM 0 HA SER A 32 7.183 -5.440 -10.781 1.00 70.42 H new ATOM 0 HB2 SER A 32 7.435 -7.035 -13.244 1.00 71.31 H new ATOM 0 HB3 SER A 32 8.485 -5.782 -12.614 1.00 71.31 H new ATOM 0 HG SER A 32 9.633 -7.251 -11.473 1.00 65.34 H new ATOM 363 N THR A 33 5.222 -5.121 -12.398 1.00 55.24 N ATOM 364 CA THR A 33 3.917 -4.888 -13.006 1.00 64.40 C ATOM 365 C THR A 33 3.945 -3.666 -13.917 1.00 30.14 C ATOM 366 O THR A 33 4.883 -2.870 -13.873 1.00 55.53 O ATOM 367 CB THR A 33 2.826 -4.693 -11.937 1.00 21.14 C ATOM 368 OG1 THR A 33 1.561 -4.456 -12.565 1.00 23.12 O ATOM 369 CG2 THR A 33 3.169 -3.528 -11.020 1.00 30.51 C ATOM 0 H THR A 33 5.854 -4.321 -12.436 1.00 55.24 H new ATOM 0 HA THR A 33 3.681 -5.773 -13.597 1.00 64.40 H new ATOM 0 HB THR A 33 2.769 -5.602 -11.338 1.00 21.14 H new ATOM 0 HG1 THR A 33 0.850 -4.494 -11.892 1.00 23.12 H new ATOM 0 HG21 THR A 33 2.384 -3.409 -10.273 1.00 30.51 H new ATOM 0 HG22 THR A 33 4.118 -3.725 -10.521 1.00 30.51 H new ATOM 0 HG23 THR A 33 3.251 -2.614 -11.608 1.00 30.51 H new ATOM 377 N TRP A 34 2.912 -3.524 -14.739 1.00 41.20 N ATOM 378 CA TRP A 34 2.818 -2.397 -15.660 1.00 44.31 C ATOM 379 C TRP A 34 1.931 -1.298 -15.087 1.00 13.42 C ATOM 380 O TRP A 34 1.809 -0.220 -15.668 1.00 62.14 O ATOM 381 CB TRP A 34 2.270 -2.860 -17.011 1.00 10.42 C ATOM 382 CG TRP A 34 3.242 -3.690 -17.794 1.00 0.54 C ATOM 383 CD1 TRP A 34 3.151 -5.026 -18.058 1.00 64.31 C ATOM 384 CD2 TRP A 34 4.452 -3.237 -18.411 1.00 71.33 C ATOM 385 NE1 TRP A 34 4.232 -5.432 -18.803 1.00 63.41 N ATOM 386 CE2 TRP A 34 5.044 -4.354 -19.034 1.00 3.42 C ATOM 387 CE3 TRP A 34 5.091 -1.998 -18.501 1.00 65.11 C ATOM 388 CZ2 TRP A 34 6.245 -4.265 -19.734 1.00 34.34 C ATOM 389 CZ3 TRP A 34 6.283 -1.912 -19.196 1.00 31.22 C ATOM 390 CH2 TRP A 34 6.849 -3.040 -19.805 1.00 41.34 C ATOM 0 H TRP A 34 2.128 -4.175 -14.787 1.00 41.20 H new ATOM 0 HA TRP A 34 3.820 -1.992 -15.802 1.00 44.31 H new ATOM 0 HB2 TRP A 34 1.360 -3.437 -16.847 1.00 10.42 H new ATOM 0 HB3 TRP A 34 1.992 -1.987 -17.601 1.00 10.42 H new ATOM 0 HD1 TRP A 34 2.348 -5.669 -17.730 1.00 64.31 H new ATOM 0 HE1 TRP A 34 4.402 -6.383 -19.131 1.00 63.41 H new ATOM 0 HE3 TRP A 34 4.662 -1.123 -18.036 1.00 65.11 H new ATOM 0 HZ2 TRP A 34 6.684 -5.133 -20.204 1.00 34.34 H new ATOM 0 HZ3 TRP A 34 6.786 -0.959 -19.271 1.00 31.22 H new ATOM 0 HH2 TRP A 34 7.781 -2.940 -20.341 1.00 41.34 H new ATOM 401 N GLU A 35 1.313 -1.578 -13.943 1.00 41.44 N ATOM 402 CA GLU A 35 0.436 -0.611 -13.293 1.00 61.01 C ATOM 403 C GLU A 35 0.986 -0.211 -11.927 1.00 53.50 C ATOM 404 O GLU A 35 1.821 -0.909 -11.352 1.00 1.41 O ATOM 405 CB GLU A 35 -0.972 -1.190 -13.139 1.00 10.42 C ATOM 406 CG GLU A 35 -0.988 -2.631 -12.659 1.00 75.20 C ATOM 407 CD GLU A 35 -2.392 -3.142 -12.396 1.00 25.45 C ATOM 408 OE1 GLU A 35 -3.025 -3.655 -13.342 1.00 44.41 O ATOM 409 OE2 GLU A 35 -2.856 -3.030 -11.242 1.00 31.24 O ATOM 0 H GLU A 35 1.404 -2.465 -13.448 1.00 41.44 H new ATOM 0 HA GLU A 35 0.388 0.279 -13.921 1.00 61.01 H new ATOM 0 HB2 GLU A 35 -1.534 -0.575 -12.436 1.00 10.42 H new ATOM 0 HB3 GLU A 35 -1.488 -1.129 -14.097 1.00 10.42 H new ATOM 0 HG2 GLU A 35 -0.509 -3.264 -13.406 1.00 75.20 H new ATOM 0 HG3 GLU A 35 -0.398 -2.713 -11.746 1.00 75.20 H new ATOM 509 N ALA B 4 19.127 -2.332 -14.203 1.00 13.14 N ATOM 510 CA ALA B 4 17.681 -2.248 -14.033 1.00 44.44 C ATOM 511 C ALA B 4 17.066 -3.633 -13.869 1.00 22.22 C ATOM 512 O ALA B 4 17.589 -4.633 -14.361 1.00 72.33 O ATOM 513 CB ALA B 4 17.053 -1.526 -15.216 1.00 53.02 C ATOM 0 HA ALA B 4 17.479 -1.680 -13.125 1.00 44.44 H new ATOM 0 HB1 ALA B 4 15.973 -1.470 -15.077 1.00 53.02 H new ATOM 0 HB2 ALA B 4 17.463 -0.518 -15.286 1.00 53.02 H new ATOM 0 HB3 ALA B 4 17.273 -2.072 -16.134 1.00 53.02 H new ATOM 519 N PRO B 5 15.930 -3.696 -13.159 1.00 73.43 N ATOM 520 CA PRO B 5 15.219 -4.955 -12.913 1.00 41.23 C ATOM 521 C PRO B 5 14.576 -5.514 -14.178 1.00 20.12 C ATOM 522 O PRO B 5 14.505 -4.851 -15.212 1.00 53.35 O ATOM 523 CB PRO B 5 14.145 -4.562 -11.896 1.00 31.52 C ATOM 524 CG PRO B 5 13.921 -3.107 -12.123 1.00 71.34 C ATOM 525 CD PRO B 5 15.251 -2.544 -12.543 1.00 74.30 C ATOM 0 HA PRO B 5 15.889 -5.741 -12.564 1.00 41.23 H new ATOM 0 HB2 PRO B 5 13.228 -5.132 -12.048 1.00 31.52 H new ATOM 0 HB3 PRO B 5 14.476 -4.757 -10.876 1.00 31.52 H new ATOM 0 HG2 PRO B 5 13.167 -2.944 -12.893 1.00 71.34 H new ATOM 0 HG3 PRO B 5 13.560 -2.621 -11.216 1.00 71.34 H new ATOM 0 HD2 PRO B 5 15.134 -1.722 -13.249 1.00 74.30 H new ATOM 0 HD3 PRO B 5 15.810 -2.156 -11.692 1.00 74.30 H new ATOM 533 N PRO B 6 14.096 -6.764 -14.095 1.00 54.34 N ATOM 534 CA PRO B 6 13.449 -7.439 -15.224 1.00 72.22 C ATOM 535 C PRO B 6 12.090 -6.834 -15.560 1.00 61.34 C ATOM 536 O PRO B 6 11.638 -5.895 -14.905 1.00 12.15 O ATOM 537 CB PRO B 6 13.286 -8.879 -14.730 1.00 12.31 C ATOM 538 CG PRO B 6 13.249 -8.767 -13.245 1.00 31.42 C ATOM 539 CD PRO B 6 14.146 -7.613 -12.894 1.00 24.24 C ATOM 0 HA PRO B 6 14.033 -7.351 -16.140 1.00 72.22 H new ATOM 0 HB2 PRO B 6 12.371 -9.329 -15.116 1.00 12.31 H new ATOM 0 HB3 PRO B 6 14.114 -9.507 -15.059 1.00 12.31 H new ATOM 0 HG2 PRO B 6 12.233 -8.592 -12.892 1.00 31.42 H new ATOM 0 HG3 PRO B 6 13.596 -9.688 -12.776 1.00 31.42 H new ATOM 0 HD2 PRO B 6 13.790 -7.082 -12.011 1.00 24.24 H new ATOM 0 HD3 PRO B 6 15.162 -7.945 -12.679 1.00 24.24 H new ATOM 547 N LEU B 7 11.443 -7.378 -16.585 1.00 70.12 N ATOM 548 CA LEU B 7 10.134 -6.892 -17.008 1.00 63.05 C ATOM 549 C LEU B 7 9.023 -7.800 -16.492 1.00 11.03 C ATOM 550 O LEU B 7 9.183 -9.016 -16.379 1.00 53.43 O ATOM 551 CB LEU B 7 10.070 -6.805 -18.534 1.00 75.53 C ATOM 552 CG LEU B 7 9.826 -5.413 -19.118 1.00 22.21 C ATOM 553 CD1 LEU B 7 10.782 -4.402 -18.504 1.00 20.43 C ATOM 554 CD2 LEU B 7 9.973 -5.437 -20.632 1.00 52.34 C ATOM 0 H LEU B 7 11.803 -8.155 -17.138 1.00 70.12 H new ATOM 0 HA LEU B 7 9.989 -5.897 -16.587 1.00 63.05 H new ATOM 0 HB2 LEU B 7 11.007 -7.188 -18.939 1.00 75.53 H new ATOM 0 HB3 LEU B 7 9.278 -7.467 -18.883 1.00 75.53 H new ATOM 0 HG LEU B 7 8.807 -5.112 -18.877 1.00 22.21 H new ATOM 0 HD11 LEU B 7 10.594 -3.417 -18.931 1.00 20.43 H new ATOM 0 HD12 LEU B 7 10.629 -4.365 -17.425 1.00 20.43 H new ATOM 0 HD13 LEU B 7 11.810 -4.699 -18.714 1.00 20.43 H new ATOM 0 HD21 LEU B 7 9.796 -4.438 -21.031 1.00 52.34 H new ATOM 0 HD22 LEU B 7 10.981 -5.759 -20.895 1.00 52.34 H new ATOM 0 HD23 LEU B 7 9.248 -6.131 -21.057 1.00 52.34 H new ATOM 566 N PRO B 8 7.868 -7.198 -16.171 1.00 72.21 N ATOM 567 CA PRO B 8 6.706 -7.934 -15.664 1.00 20.23 C ATOM 568 C PRO B 8 6.065 -8.813 -16.732 1.00 71.30 C ATOM 569 O PRO B 8 5.794 -9.991 -16.499 1.00 60.53 O ATOM 570 CB PRO B 8 5.743 -6.825 -15.235 1.00 55.55 C ATOM 571 CG PRO B 8 6.121 -5.651 -16.071 1.00 42.31 C ATOM 572 CD PRO B 8 7.607 -5.753 -16.280 1.00 32.11 C ATOM 0 HA PRO B 8 6.976 -8.617 -14.859 1.00 20.23 H new ATOM 0 HB2 PRO B 8 4.706 -7.114 -15.404 1.00 55.55 H new ATOM 0 HB3 PRO B 8 5.843 -6.603 -14.173 1.00 55.55 H new ATOM 0 HG2 PRO B 8 5.591 -5.663 -17.023 1.00 42.31 H new ATOM 0 HG3 PRO B 8 5.860 -4.717 -15.573 1.00 42.31 H new ATOM 0 HD2 PRO B 8 7.904 -5.363 -17.254 1.00 32.11 H new ATOM 0 HD3 PRO B 8 8.158 -5.187 -15.529 1.00 32.11 H new