USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=13 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 143:sc= 0.98 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.221 K(o=1.2,f=-4) USER MOD Single : A 11 SER OG : rot -120:sc= -0.208 USER MOD Single : A 16 LYS NZ :NH3+ -135:sc= -0.0901 (180deg=-0.408) USER MOD Single : A 17 SER OG : rot 138:sc= -0.5 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.777 USER MOD Single : A 23 TYR OH : rot -118:sc= 0.238 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= -0.834 K(o=-0.83,f=-10!) USER MOD Single : A 27 THR OG1 : rot -73:sc= 0.469 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= -0.216 X(o=-0.22,f=0) USER MOD Single : A 32 SER OG : rot -175:sc= -0.449 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.195 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 4.828 -1.762 -0.161 1.00 44.53 N ATOM 9 CA SER A 11 6.280 -1.899 -0.134 1.00 12.44 C ATOM 10 C SER A 11 6.841 -2.020 -1.547 1.00 60.50 C ATOM 11 O SER A 11 7.972 -2.466 -1.741 1.00 60.11 O ATOM 12 CB SER A 11 6.682 -3.121 0.694 1.00 2.32 C ATOM 13 OG SER A 11 7.416 -2.738 1.844 1.00 22.35 O ATOM 0 HA SER A 11 6.697 -1.003 0.327 1.00 12.44 H new ATOM 0 HB2 SER A 11 5.790 -3.670 0.994 1.00 2.32 H new ATOM 0 HB3 SER A 11 7.282 -3.796 0.084 1.00 2.32 H new ATOM 0 HG SER A 11 8.304 -3.152 1.818 1.00 22.35 H new ATOM 19 N TRP A 12 6.042 -1.622 -2.530 1.00 42.50 N ATOM 20 CA TRP A 12 6.458 -1.686 -3.926 1.00 42.35 C ATOM 21 C TRP A 12 7.274 -0.456 -4.309 1.00 2.25 C ATOM 22 O TRP A 12 7.356 0.509 -3.548 1.00 11.15 O ATOM 23 CB TRP A 12 5.237 -1.806 -4.839 1.00 34.10 C ATOM 24 CG TRP A 12 4.441 -3.054 -4.605 1.00 32.44 C ATOM 25 CD1 TRP A 12 3.729 -3.374 -3.484 1.00 21.33 C ATOM 26 CD2 TRP A 12 4.278 -4.150 -5.512 1.00 11.20 C ATOM 27 NE1 TRP A 12 3.133 -4.603 -3.640 1.00 5.32 N ATOM 28 CE2 TRP A 12 3.454 -5.099 -4.876 1.00 11.23 C ATOM 29 CE3 TRP A 12 4.746 -4.421 -6.801 1.00 12.54 C ATOM 30 CZ2 TRP A 12 3.091 -6.297 -5.485 1.00 50.22 C ATOM 31 CZ3 TRP A 12 4.385 -5.610 -7.404 1.00 70.10 C ATOM 32 CH2 TRP A 12 3.564 -6.536 -6.747 1.00 14.10 C ATOM 0 H TRP A 12 5.103 -1.252 -2.386 1.00 42.50 H new ATOM 0 HA TRP A 12 7.085 -2.569 -4.051 1.00 42.35 H new ATOM 0 HB2 TRP A 12 4.593 -0.939 -4.689 1.00 34.10 H new ATOM 0 HB3 TRP A 12 5.565 -1.783 -5.878 1.00 34.10 H new ATOM 0 HD1 TRP A 12 3.646 -2.753 -2.604 1.00 21.33 H new ATOM 0 HE1 TRP A 12 2.547 -5.070 -2.948 1.00 5.32 H new ATOM 0 HE3 TRP A 12 5.379 -3.713 -7.316 1.00 12.54 H new ATOM 0 HZ2 TRP A 12 2.459 -7.012 -4.980 1.00 50.22 H new ATOM 0 HZ3 TRP A 12 4.742 -5.830 -8.399 1.00 70.10 H new ATOM 0 HH2 TRP A 12 3.299 -7.456 -7.246 1.00 14.10 H new ATOM 43 N THR A 13 7.878 -0.495 -5.493 1.00 34.35 N ATOM 44 CA THR A 13 8.688 0.616 -5.975 1.00 21.22 C ATOM 45 C THR A 13 8.385 0.924 -7.437 1.00 34.05 C ATOM 46 O THR A 13 8.599 0.088 -8.313 1.00 73.34 O ATOM 47 CB THR A 13 10.192 0.320 -5.826 1.00 25.01 C ATOM 48 OG1 THR A 13 10.506 -0.939 -6.431 1.00 23.41 O ATOM 49 CG2 THR A 13 10.597 0.299 -4.360 1.00 23.13 C ATOM 0 H THR A 13 7.821 -1.285 -6.136 1.00 34.35 H new ATOM 0 HA THR A 13 8.433 1.482 -5.364 1.00 21.22 H new ATOM 0 HB THR A 13 10.747 1.112 -6.328 1.00 25.01 H new ATOM 0 HG1 THR A 13 11.383 -0.884 -6.865 1.00 23.41 H new ATOM 0 HG21 THR A 13 11.663 0.088 -4.280 1.00 23.13 H new ATOM 0 HG22 THR A 13 10.384 1.269 -3.910 1.00 23.13 H new ATOM 0 HG23 THR A 13 10.034 -0.475 -3.838 1.00 23.13 H new ATOM 57 N GLU A 14 7.886 2.130 -7.691 1.00 74.52 N ATOM 58 CA GLU A 14 7.553 2.547 -9.048 1.00 71.32 C ATOM 59 C GLU A 14 8.817 2.787 -9.869 1.00 31.11 C ATOM 60 O GLU A 14 9.547 3.751 -9.637 1.00 41.14 O ATOM 61 CB GLU A 14 6.701 3.817 -9.021 1.00 14.25 C ATOM 62 CG GLU A 14 6.340 4.339 -10.401 1.00 62.44 C ATOM 63 CD GLU A 14 6.901 5.722 -10.667 1.00 41.13 C ATOM 64 OE1 GLU A 14 6.666 6.628 -9.840 1.00 75.53 O ATOM 65 OE2 GLU A 14 7.576 5.899 -11.703 1.00 63.11 O ATOM 0 H GLU A 14 7.704 2.834 -6.976 1.00 74.52 H new ATOM 0 HA GLU A 14 6.982 1.745 -9.517 1.00 71.32 H new ATOM 0 HB2 GLU A 14 5.784 3.617 -8.466 1.00 14.25 H new ATOM 0 HB3 GLU A 14 7.239 4.594 -8.478 1.00 14.25 H new ATOM 0 HG2 GLU A 14 6.714 3.648 -11.156 1.00 62.44 H new ATOM 0 HG3 GLU A 14 5.255 4.365 -10.503 1.00 62.44 H new ATOM 72 N HIS A 15 9.069 1.902 -10.829 1.00 2.53 N ATOM 73 CA HIS A 15 10.245 2.017 -11.684 1.00 53.54 C ATOM 74 C HIS A 15 9.848 2.423 -13.101 1.00 20.51 C ATOM 75 O HIS A 15 8.664 2.563 -13.410 1.00 24.04 O ATOM 76 CB HIS A 15 11.011 0.694 -11.715 1.00 55.54 C ATOM 77 CG HIS A 15 11.705 0.374 -10.428 1.00 1.23 C ATOM 78 ND1 HIS A 15 12.942 0.884 -10.093 1.00 13.04 N ATOM 79 CD2 HIS A 15 11.328 -0.408 -9.389 1.00 64.13 C ATOM 80 CE1 HIS A 15 13.296 0.428 -8.905 1.00 24.24 C ATOM 81 NE2 HIS A 15 12.334 -0.358 -8.456 1.00 24.21 N ATOM 0 H HIS A 15 8.475 1.098 -11.034 1.00 2.53 H new ATOM 0 HA HIS A 15 10.891 2.792 -11.270 1.00 53.54 H new ATOM 0 HB2 HIS A 15 10.318 -0.112 -11.955 1.00 55.54 H new ATOM 0 HB3 HIS A 15 11.748 0.729 -12.517 1.00 55.54 H new ATOM 0 HD1 HIS A 15 13.497 1.515 -10.672 1.00 13.04 H new ATOM 0 HD2 HIS A 15 10.407 -0.967 -9.309 1.00 64.13 H new ATOM 0 HE1 HIS A 15 14.216 0.659 -8.388 1.00 24.24 H new ATOM 89 N LYS A 16 10.845 2.610 -13.959 1.00 23.33 N ATOM 90 CA LYS A 16 10.602 2.998 -15.343 1.00 11.22 C ATOM 91 C LYS A 16 11.239 2.003 -16.307 1.00 71.04 C ATOM 92 O LYS A 16 12.457 1.827 -16.317 1.00 61.53 O ATOM 93 CB LYS A 16 11.152 4.402 -15.604 1.00 64.05 C ATOM 94 CG LYS A 16 10.428 5.142 -16.715 1.00 52.15 C ATOM 95 CD LYS A 16 9.152 5.795 -16.211 1.00 1.33 C ATOM 96 CE LYS A 16 8.490 6.635 -17.292 1.00 42.15 C ATOM 97 NZ LYS A 16 9.392 7.711 -17.789 1.00 63.33 N ATOM 0 H LYS A 16 11.830 2.499 -13.720 1.00 23.33 H new ATOM 0 HA LYS A 16 9.525 2.999 -15.510 1.00 11.22 H new ATOM 0 HB2 LYS A 16 11.085 4.986 -14.686 1.00 64.05 H new ATOM 0 HB3 LYS A 16 12.209 4.328 -15.858 1.00 64.05 H new ATOM 0 HG2 LYS A 16 11.086 5.903 -17.135 1.00 52.15 H new ATOM 0 HG3 LYS A 16 10.189 4.447 -17.520 1.00 52.15 H new ATOM 0 HD2 LYS A 16 8.458 5.026 -15.871 1.00 1.33 H new ATOM 0 HD3 LYS A 16 9.379 6.423 -15.349 1.00 1.33 H new ATOM 0 HE2 LYS A 16 8.198 5.993 -18.123 1.00 42.15 H new ATOM 0 HE3 LYS A 16 7.577 7.080 -16.897 1.00 42.15 H new ATOM 0 HZ1 LYS A 16 8.863 8.603 -17.858 1.00 63.33 H new ATOM 0 HZ2 LYS A 16 10.187 7.830 -17.129 1.00 63.33 H new ATOM 0 HZ3 LYS A 16 9.757 7.452 -18.728 1.00 63.33 H new ATOM 111 N SER A 17 10.407 1.356 -17.118 1.00 3.12 N ATOM 112 CA SER A 17 10.890 0.377 -18.085 1.00 34.13 C ATOM 113 C SER A 17 11.857 1.021 -19.073 1.00 60.54 C ATOM 114 O SER A 17 11.861 2.235 -19.276 1.00 22.10 O ATOM 115 CB SER A 17 9.714 -0.249 -18.838 1.00 22.10 C ATOM 116 OG SER A 17 8.895 0.748 -19.424 1.00 61.20 O ATOM 0 H SER A 17 9.396 1.492 -17.124 1.00 3.12 H new ATOM 0 HA SER A 17 11.421 -0.404 -17.541 1.00 34.13 H new ATOM 0 HB2 SER A 17 10.089 -0.918 -19.613 1.00 22.10 H new ATOM 0 HB3 SER A 17 9.121 -0.855 -18.153 1.00 22.10 H new ATOM 0 HG SER A 17 8.636 0.469 -20.327 1.00 61.20 H new ATOM 122 N PRO A 18 12.698 0.188 -19.705 1.00 31.34 N ATOM 123 CA PRO A 18 13.686 0.652 -20.683 1.00 72.21 C ATOM 124 C PRO A 18 13.038 1.135 -21.976 1.00 41.02 C ATOM 125 O PRO A 18 13.716 1.644 -22.869 1.00 23.12 O ATOM 126 CB PRO A 18 14.538 -0.593 -20.944 1.00 51.34 C ATOM 127 CG PRO A 18 13.641 -1.739 -20.628 1.00 72.32 C ATOM 128 CD PRO A 18 12.749 -1.271 -19.512 1.00 35.40 C ATOM 0 HA PRO A 18 14.255 1.505 -20.314 1.00 72.21 H new ATOM 0 HB2 PRO A 18 14.878 -0.630 -21.979 1.00 51.34 H new ATOM 0 HB3 PRO A 18 15.428 -0.602 -20.315 1.00 51.34 H new ATOM 0 HG2 PRO A 18 13.055 -2.028 -21.501 1.00 72.32 H new ATOM 0 HG3 PRO A 18 14.217 -2.614 -20.326 1.00 72.32 H new ATOM 0 HD2 PRO A 18 11.758 -1.720 -19.575 1.00 35.40 H new ATOM 0 HD3 PRO A 18 13.156 -1.533 -18.535 1.00 35.40 H new ATOM 136 N ASP A 19 11.723 0.973 -22.070 1.00 71.01 N ATOM 137 CA ASP A 19 10.983 1.394 -23.254 1.00 42.51 C ATOM 138 C ASP A 19 10.398 2.790 -23.061 1.00 60.00 C ATOM 139 O ASP A 19 10.216 3.536 -24.022 1.00 2.31 O ATOM 140 CB ASP A 19 9.866 0.398 -23.565 1.00 35.31 C ATOM 141 CG ASP A 19 9.484 0.395 -25.032 1.00 61.32 C ATOM 142 OD1 ASP A 19 9.141 1.474 -25.559 1.00 2.23 O ATOM 143 OD2 ASP A 19 9.529 -0.687 -25.654 1.00 43.03 O ATOM 0 H ASP A 19 11.147 0.553 -21.340 1.00 71.01 H new ATOM 0 HA ASP A 19 11.677 1.423 -24.094 1.00 42.51 H new ATOM 0 HB2 ASP A 19 10.184 -0.603 -23.274 1.00 35.31 H new ATOM 0 HB3 ASP A 19 8.989 0.641 -22.965 1.00 35.31 H new ATOM 148 N GLY A 20 10.104 3.135 -21.811 1.00 52.31 N ATOM 149 CA GLY A 20 9.541 4.440 -21.515 1.00 20.32 C ATOM 150 C GLY A 20 8.281 4.351 -20.676 1.00 63.24 C ATOM 151 O GLY A 20 7.640 5.364 -20.398 1.00 41.21 O ATOM 0 H GLY A 20 10.245 2.535 -20.999 1.00 52.31 H new ATOM 0 HA2 GLY A 20 10.282 5.041 -20.989 1.00 20.32 H new ATOM 0 HA3 GLY A 20 9.317 4.956 -22.449 1.00 20.32 H new ATOM 155 N ARG A 21 7.925 3.135 -20.274 1.00 12.40 N ATOM 156 CA ARG A 21 6.732 2.918 -19.465 1.00 34.11 C ATOM 157 C ARG A 21 7.065 2.977 -17.977 1.00 64.01 C ATOM 158 O ARG A 21 8.123 3.472 -17.586 1.00 12.35 O ATOM 159 CB ARG A 21 6.099 1.567 -19.803 1.00 64.44 C ATOM 160 CG ARG A 21 6.159 1.219 -21.282 1.00 3.41 C ATOM 161 CD ARG A 21 5.620 -0.177 -21.549 1.00 34.04 C ATOM 162 NE ARG A 21 4.763 -0.216 -22.731 1.00 22.31 N ATOM 163 CZ ARG A 21 5.229 -0.253 -23.975 1.00 14.45 C ATOM 164 NH1 ARG A 21 6.536 -0.255 -24.197 1.00 34.10 N ATOM 165 NH2 ARG A 21 4.386 -0.287 -24.999 1.00 32.11 N ATOM 0 H ARG A 21 8.445 2.286 -20.495 1.00 12.40 H new ATOM 0 HA ARG A 21 6.021 3.712 -19.692 1.00 34.11 H new ATOM 0 HB2 ARG A 21 6.604 0.786 -19.234 1.00 64.44 H new ATOM 0 HB3 ARG A 21 5.057 1.573 -19.482 1.00 64.44 H new ATOM 0 HG2 ARG A 21 5.582 1.948 -21.852 1.00 3.41 H new ATOM 0 HG3 ARG A 21 7.190 1.285 -21.631 1.00 3.41 H new ATOM 0 HD2 ARG A 21 6.453 -0.868 -21.682 1.00 34.04 H new ATOM 0 HD3 ARG A 21 5.057 -0.520 -20.681 1.00 34.04 H new ATOM 0 HE ARG A 21 3.752 -0.215 -22.594 1.00 22.31 H new ATOM 0 HH11 ARG A 21 7.187 -0.228 -23.412 1.00 34.10 H new ATOM 0 HH12 ARG A 21 6.891 -0.283 -25.153 1.00 34.10 H new ATOM 0 HH21 ARG A 21 3.380 -0.285 -24.832 1.00 32.11 H new ATOM 0 HH22 ARG A 21 4.744 -0.315 -25.954 1.00 32.11 H new ATOM 179 N THR A 22 6.156 2.469 -17.151 1.00 61.31 N ATOM 180 CA THR A 22 6.352 2.465 -15.707 1.00 65.10 C ATOM 181 C THR A 22 5.849 1.166 -15.087 1.00 43.41 C ATOM 182 O THR A 22 4.711 0.758 -15.316 1.00 54.14 O ATOM 183 CB THR A 22 5.633 3.652 -15.039 1.00 60.11 C ATOM 184 OG1 THR A 22 6.227 4.885 -15.460 1.00 61.24 O ATOM 185 CG2 THR A 22 5.701 3.542 -13.523 1.00 53.44 C ATOM 0 H THR A 22 5.276 2.055 -17.458 1.00 61.31 H new ATOM 0 HA THR A 22 7.424 2.555 -15.534 1.00 65.10 H new ATOM 0 HB THR A 22 4.586 3.632 -15.343 1.00 60.11 H new ATOM 0 HG1 THR A 22 5.763 5.635 -15.032 1.00 61.24 H new ATOM 0 HG21 THR A 22 5.187 4.391 -13.073 1.00 53.44 H new ATOM 0 HG22 THR A 22 5.222 2.617 -13.203 1.00 53.44 H new ATOM 0 HG23 THR A 22 6.744 3.539 -13.205 1.00 53.44 H new ATOM 193 N TYR A 23 6.704 0.522 -14.301 1.00 30.24 N ATOM 194 CA TYR A 23 6.346 -0.732 -13.649 1.00 20.24 C ATOM 195 C TYR A 23 6.792 -0.734 -12.190 1.00 31.35 C ATOM 196 O TYR A 23 7.895 -0.295 -11.865 1.00 64.11 O ATOM 197 CB TYR A 23 6.976 -1.914 -14.388 1.00 5.33 C ATOM 198 CG TYR A 23 8.457 -2.071 -14.126 1.00 23.30 C ATOM 199 CD1 TYR A 23 9.394 -1.379 -14.883 1.00 50.43 C ATOM 200 CD2 TYR A 23 8.920 -2.913 -13.122 1.00 72.44 C ATOM 201 CE1 TYR A 23 10.748 -1.520 -14.648 1.00 40.23 C ATOM 202 CE2 TYR A 23 10.272 -3.060 -12.879 1.00 52.43 C ATOM 203 CZ TYR A 23 11.182 -2.361 -13.645 1.00 31.00 C ATOM 204 OH TYR A 23 12.530 -2.505 -13.407 1.00 35.10 O ATOM 0 H TYR A 23 7.650 0.847 -14.100 1.00 30.24 H new ATOM 0 HA TYR A 23 5.261 -0.830 -13.679 1.00 20.24 H new ATOM 0 HB2 TYR A 23 6.464 -2.830 -14.094 1.00 5.33 H new ATOM 0 HB3 TYR A 23 6.816 -1.789 -15.459 1.00 5.33 H new ATOM 0 HD1 TYR A 23 9.058 -0.719 -15.669 1.00 50.43 H new ATOM 0 HD2 TYR A 23 8.210 -3.462 -12.521 1.00 72.44 H new ATOM 0 HE1 TYR A 23 11.463 -0.975 -15.246 1.00 40.23 H new ATOM 0 HE2 TYR A 23 10.615 -3.718 -12.094 1.00 52.43 H new ATOM 0 HH TYR A 23 12.791 -3.437 -13.558 1.00 35.10 H new ATOM 214 N TYR A 24 5.926 -1.232 -11.314 1.00 71.31 N ATOM 215 CA TYR A 24 6.228 -1.291 -9.889 1.00 11.21 C ATOM 216 C TYR A 24 6.919 -2.603 -9.532 1.00 32.32 C ATOM 217 O TYR A 24 6.825 -3.587 -10.266 1.00 63.12 O ATOM 218 CB TYR A 24 4.947 -1.136 -9.068 1.00 34.22 C ATOM 219 CG TYR A 24 4.198 0.147 -9.350 1.00 31.22 C ATOM 220 CD1 TYR A 24 3.489 0.315 -10.533 1.00 3.31 C ATOM 221 CD2 TYR A 24 4.198 1.190 -8.432 1.00 44.32 C ATOM 222 CE1 TYR A 24 2.805 1.486 -10.795 1.00 15.12 C ATOM 223 CE2 TYR A 24 3.515 2.364 -8.685 1.00 42.11 C ATOM 224 CZ TYR A 24 2.820 2.507 -9.868 1.00 2.41 C ATOM 225 OH TYR A 24 2.138 3.675 -10.124 1.00 62.34 O ATOM 0 H TYR A 24 5.009 -1.601 -11.566 1.00 71.31 H new ATOM 0 HA TYR A 24 6.905 -0.470 -9.653 1.00 11.21 H new ATOM 0 HB2 TYR A 24 4.291 -1.982 -9.271 1.00 34.22 H new ATOM 0 HB3 TYR A 24 5.198 -1.175 -8.008 1.00 34.22 H new ATOM 0 HD1 TYR A 24 3.472 -0.484 -11.260 1.00 3.31 H new ATOM 0 HD2 TYR A 24 4.741 1.081 -7.505 1.00 44.32 H new ATOM 0 HE1 TYR A 24 2.261 1.601 -11.721 1.00 15.12 H new ATOM 0 HE2 TYR A 24 3.525 3.165 -7.961 1.00 42.11 H new ATOM 0 HH TYR A 24 2.249 4.291 -9.370 1.00 62.34 H new ATOM 235 N TYR A 25 7.612 -2.610 -8.399 1.00 11.03 N ATOM 236 CA TYR A 25 8.321 -3.800 -7.943 1.00 73.03 C ATOM 237 C TYR A 25 8.191 -3.967 -6.432 1.00 52.24 C ATOM 238 O TYR A 25 8.584 -3.090 -5.664 1.00 65.50 O ATOM 239 CB TYR A 25 9.798 -3.720 -8.334 1.00 35.23 C ATOM 240 CG TYR A 25 10.575 -4.979 -8.021 1.00 43.41 C ATOM 241 CD1 TYR A 25 10.952 -5.280 -6.718 1.00 60.10 C ATOM 242 CD2 TYR A 25 10.934 -5.865 -9.029 1.00 24.45 C ATOM 243 CE1 TYR A 25 11.663 -6.428 -6.428 1.00 23.24 C ATOM 244 CE2 TYR A 25 11.644 -7.017 -8.747 1.00 43.42 C ATOM 245 CZ TYR A 25 12.007 -7.293 -7.445 1.00 74.54 C ATOM 246 OH TYR A 25 12.715 -8.438 -7.161 1.00 61.53 O ATOM 0 H TYR A 25 7.698 -1.805 -7.779 1.00 11.03 H new ATOM 0 HA TYR A 25 7.871 -4.667 -8.425 1.00 73.03 H new ATOM 0 HB2 TYR A 25 9.872 -3.513 -9.402 1.00 35.23 H new ATOM 0 HB3 TYR A 25 10.258 -2.880 -7.814 1.00 35.23 H new ATOM 0 HD1 TYR A 25 10.685 -4.605 -5.919 1.00 60.10 H new ATOM 0 HD2 TYR A 25 10.654 -5.650 -10.050 1.00 24.45 H new ATOM 0 HE1 TYR A 25 11.948 -6.647 -5.410 1.00 23.24 H new ATOM 0 HE2 TYR A 25 11.913 -7.697 -9.542 1.00 43.42 H new ATOM 0 HH TYR A 25 12.875 -8.937 -7.989 1.00 61.53 H new ATOM 256 N ASN A 26 7.636 -5.100 -6.014 1.00 53.34 N ATOM 257 CA ASN A 26 7.453 -5.383 -4.595 1.00 61.35 C ATOM 258 C ASN A 26 8.787 -5.710 -3.930 1.00 54.10 C ATOM 259 O ASN A 26 9.390 -6.750 -4.198 1.00 53.55 O ATOM 260 CB ASN A 26 6.478 -6.548 -4.408 1.00 42.41 C ATOM 261 CG ASN A 26 5.919 -6.613 -3.000 1.00 0.50 C ATOM 262 OD1 ASN A 26 6.543 -6.139 -2.050 1.00 32.20 O ATOM 263 ND2 ASN A 26 4.737 -7.201 -2.860 1.00 30.25 N ATOM 0 H ASN A 26 7.305 -5.837 -6.637 1.00 53.34 H new ATOM 0 HA ASN A 26 7.040 -4.492 -4.122 1.00 61.35 H new ATOM 0 HB2 ASN A 26 5.657 -6.449 -5.118 1.00 42.41 H new ATOM 0 HB3 ASN A 26 6.986 -7.484 -4.638 1.00 42.41 H new ATOM 0 HD21 ASN A 26 4.310 -7.274 -1.937 1.00 30.25 H new ATOM 0 HD22 ASN A 26 4.256 -7.580 -3.676 1.00 30.25 H new ATOM 270 N THR A 27 9.242 -4.815 -3.059 1.00 42.41 N ATOM 271 CA THR A 27 10.504 -5.006 -2.355 1.00 71.33 C ATOM 272 C THR A 27 10.308 -5.837 -1.092 1.00 62.45 C ATOM 273 O THR A 27 11.236 -6.011 -0.303 1.00 63.15 O ATOM 274 CB THR A 27 11.145 -3.659 -1.975 1.00 5.40 C ATOM 275 OG1 THR A 27 10.642 -3.216 -0.709 1.00 61.25 O ATOM 276 CG2 THR A 27 10.862 -2.606 -3.036 1.00 15.45 C ATOM 0 H THR A 27 8.755 -3.950 -2.824 1.00 42.41 H new ATOM 0 HA THR A 27 11.169 -5.536 -3.037 1.00 71.33 H new ATOM 0 HB THR A 27 12.223 -3.802 -1.907 1.00 5.40 H new ATOM 0 HG1 THR A 27 9.719 -2.903 -0.815 1.00 61.25 H new ATOM 0 HG21 THR A 27 11.325 -1.663 -2.745 1.00 15.45 H new ATOM 0 HG22 THR A 27 11.273 -2.933 -3.991 1.00 15.45 H new ATOM 0 HG23 THR A 27 9.785 -2.467 -3.133 1.00 15.45 H new ATOM 284 N GLU A 28 9.095 -6.349 -0.908 1.00 62.23 N ATOM 285 CA GLU A 28 8.779 -7.162 0.260 1.00 23.50 C ATOM 286 C GLU A 28 8.565 -8.621 -0.134 1.00 70.02 C ATOM 287 O GLU A 28 8.868 -9.535 0.633 1.00 25.22 O ATOM 288 CB GLU A 28 7.531 -6.624 0.962 1.00 51.33 C ATOM 289 CG GLU A 28 7.811 -6.033 2.333 1.00 12.32 C ATOM 290 CD GLU A 28 7.368 -6.943 3.462 1.00 23.31 C ATOM 291 OE1 GLU A 28 6.244 -7.481 3.386 1.00 50.14 O ATOM 292 OE2 GLU A 28 8.148 -7.118 4.422 1.00 34.24 O ATOM 0 H GLU A 28 8.316 -6.215 -1.552 1.00 62.23 H new ATOM 0 HA GLU A 28 9.624 -7.109 0.946 1.00 23.50 H new ATOM 0 HB2 GLU A 28 7.072 -5.861 0.334 1.00 51.33 H new ATOM 0 HB3 GLU A 28 6.806 -7.431 1.065 1.00 51.33 H new ATOM 0 HG2 GLU A 28 8.879 -5.836 2.428 1.00 12.32 H new ATOM 0 HG3 GLU A 28 7.300 -5.074 2.422 1.00 12.32 H new ATOM 299 N THR A 29 8.039 -8.832 -1.337 1.00 11.22 N ATOM 300 CA THR A 29 7.782 -10.178 -1.833 1.00 52.34 C ATOM 301 C THR A 29 8.535 -10.438 -3.133 1.00 5.34 C ATOM 302 O THR A 29 8.459 -11.528 -3.700 1.00 13.22 O ATOM 303 CB THR A 29 6.278 -10.411 -2.070 1.00 72.31 C ATOM 304 OG1 THR A 29 5.944 -11.776 -1.791 1.00 41.34 O ATOM 305 CG2 THR A 29 5.897 -10.073 -3.503 1.00 74.45 C ATOM 0 H THR A 29 7.783 -8.088 -1.985 1.00 11.22 H new ATOM 0 HA THR A 29 8.134 -10.870 -1.067 1.00 52.34 H new ATOM 0 HB THR A 29 5.721 -9.757 -1.399 1.00 72.31 H new ATOM 0 HG1 THR A 29 4.986 -11.916 -1.942 1.00 41.34 H new ATOM 0 HG21 THR A 29 4.830 -10.245 -3.646 1.00 74.45 H new ATOM 0 HG22 THR A 29 6.125 -9.026 -3.703 1.00 74.45 H new ATOM 0 HG23 THR A 29 6.462 -10.705 -4.188 1.00 74.45 H new ATOM 313 N LYS A 30 9.265 -9.430 -3.600 1.00 31.22 N ATOM 314 CA LYS A 30 10.035 -9.550 -4.832 1.00 3.40 C ATOM 315 C LYS A 30 9.121 -9.828 -6.021 1.00 13.43 C ATOM 316 O LYS A 30 9.158 -10.911 -6.603 1.00 42.12 O ATOM 317 CB LYS A 30 11.074 -10.666 -4.702 1.00 40.01 C ATOM 318 CG LYS A 30 12.118 -10.403 -3.631 1.00 65.31 C ATOM 319 CD LYS A 30 11.721 -11.022 -2.301 1.00 43.12 C ATOM 320 CE LYS A 30 12.731 -10.696 -1.211 1.00 71.03 C ATOM 321 NZ LYS A 30 12.706 -11.702 -0.113 1.00 55.51 N ATOM 0 H LYS A 30 9.339 -8.521 -3.143 1.00 31.22 H new ATOM 0 HA LYS A 30 10.547 -8.603 -5.004 1.00 3.40 H new ATOM 0 HB2 LYS A 30 10.563 -11.602 -4.477 1.00 40.01 H new ATOM 0 HB3 LYS A 30 11.575 -10.798 -5.661 1.00 40.01 H new ATOM 0 HG2 LYS A 30 13.078 -10.809 -3.950 1.00 65.31 H new ATOM 0 HG3 LYS A 30 12.251 -9.328 -3.508 1.00 65.31 H new ATOM 0 HD2 LYS A 30 10.737 -10.657 -2.008 1.00 43.12 H new ATOM 0 HD3 LYS A 30 11.640 -12.103 -2.412 1.00 43.12 H new ATOM 0 HE2 LYS A 30 13.731 -10.655 -1.643 1.00 71.03 H new ATOM 0 HE3 LYS A 30 12.519 -9.708 -0.803 1.00 71.03 H new ATOM 0 HZ1 LYS A 30 13.408 -11.445 0.610 1.00 55.51 H new ATOM 0 HZ2 LYS A 30 11.759 -11.724 0.316 1.00 55.51 H new ATOM 0 HZ3 LYS A 30 12.933 -12.641 -0.497 1.00 55.51 H new ATOM 335 N GLN A 31 8.302 -8.842 -6.375 1.00 63.10 N ATOM 336 CA GLN A 31 7.379 -8.982 -7.495 1.00 43.21 C ATOM 337 C GLN A 31 7.472 -7.781 -8.430 1.00 41.51 C ATOM 338 O GLN A 31 8.346 -6.928 -8.276 1.00 3.30 O ATOM 339 CB GLN A 31 5.945 -9.137 -6.985 1.00 44.24 C ATOM 340 CG GLN A 31 5.270 -10.418 -7.448 1.00 42.34 C ATOM 341 CD GLN A 31 3.780 -10.246 -7.665 1.00 73.22 C ATOM 342 OE1 GLN A 31 2.965 -10.795 -6.922 1.00 64.44 O ATOM 343 NE2 GLN A 31 3.414 -9.481 -8.687 1.00 31.01 N ATOM 0 H GLN A 31 8.259 -7.939 -5.903 1.00 63.10 H new ATOM 0 HA GLN A 31 7.657 -9.876 -8.053 1.00 43.21 H new ATOM 0 HB2 GLN A 31 5.951 -9.113 -5.895 1.00 44.24 H new ATOM 0 HB3 GLN A 31 5.355 -8.284 -7.320 1.00 44.24 H new ATOM 0 HG2 GLN A 31 5.732 -10.753 -8.377 1.00 42.34 H new ATOM 0 HG3 GLN A 31 5.438 -11.201 -6.708 1.00 42.34 H new ATOM 0 HE21 GLN A 31 4.123 -9.045 -9.277 1.00 31.01 H new ATOM 0 HE22 GLN A 31 2.424 -9.329 -8.882 1.00 31.01 H new ATOM 352 N SER A 32 6.565 -7.720 -9.400 1.00 63.31 N ATOM 353 CA SER A 32 6.548 -6.625 -10.363 1.00 74.40 C ATOM 354 C SER A 32 5.185 -6.521 -11.041 1.00 40.43 C ATOM 355 O SER A 32 4.427 -7.490 -11.093 1.00 11.33 O ATOM 356 CB SER A 32 7.640 -6.826 -11.415 1.00 73.04 C ATOM 357 OG SER A 32 7.698 -8.177 -11.839 1.00 21.23 O ATOM 0 H SER A 32 5.832 -8.416 -9.540 1.00 63.31 H new ATOM 0 HA SER A 32 6.739 -5.697 -9.825 1.00 74.40 H new ATOM 0 HB2 SER A 32 7.447 -6.181 -12.272 1.00 73.04 H new ATOM 0 HB3 SER A 32 8.605 -6.529 -11.004 1.00 73.04 H new ATOM 0 HG SER A 32 8.453 -8.295 -12.452 1.00 21.23 H new ATOM 363 N THR A 33 4.880 -5.336 -11.562 1.00 15.13 N ATOM 364 CA THR A 33 3.609 -5.102 -12.236 1.00 11.01 C ATOM 365 C THR A 33 3.638 -3.799 -13.027 1.00 71.42 C ATOM 366 O THR A 33 4.488 -2.940 -12.795 1.00 0.03 O ATOM 367 CB THR A 33 2.441 -5.054 -11.233 1.00 0.03 C ATOM 368 OG1 THR A 33 1.208 -4.832 -11.926 1.00 41.32 O ATOM 369 CG2 THR A 33 2.656 -3.954 -10.204 1.00 52.34 C ATOM 0 H THR A 33 5.496 -4.524 -11.530 1.00 15.13 H new ATOM 0 HA THR A 33 3.456 -5.937 -12.920 1.00 11.01 H new ATOM 0 HB THR A 33 2.398 -6.012 -10.714 1.00 0.03 H new ATOM 0 HG1 THR A 33 0.459 -5.115 -11.361 1.00 41.32 H new ATOM 0 HG21 THR A 33 1.818 -3.939 -9.507 1.00 52.34 H new ATOM 0 HG22 THR A 33 3.580 -4.143 -9.658 1.00 52.34 H new ATOM 0 HG23 THR A 33 2.724 -2.991 -10.710 1.00 52.34 H new ATOM 377 N TRP A 34 2.705 -3.660 -13.961 1.00 54.45 N ATOM 378 CA TRP A 34 2.623 -2.460 -14.787 1.00 45.20 C ATOM 379 C TRP A 34 1.606 -1.476 -14.220 1.00 32.43 C ATOM 380 O TRP A 34 1.439 -0.374 -14.740 1.00 74.13 O ATOM 381 CB TRP A 34 2.249 -2.829 -16.223 1.00 52.44 C ATOM 382 CG TRP A 34 3.342 -3.545 -16.957 1.00 50.11 C ATOM 383 CD1 TRP A 34 3.360 -4.862 -17.320 1.00 12.55 C ATOM 384 CD2 TRP A 34 4.577 -2.984 -17.416 1.00 12.33 C ATOM 385 NE1 TRP A 34 4.531 -5.153 -17.976 1.00 4.32 N ATOM 386 CE2 TRP A 34 5.295 -4.018 -18.049 1.00 14.55 C ATOM 387 CE3 TRP A 34 5.145 -1.709 -17.355 1.00 40.53 C ATOM 388 CZ2 TRP A 34 6.550 -3.813 -18.614 1.00 62.23 C ATOM 389 CZ3 TRP A 34 6.391 -1.507 -17.917 1.00 64.51 C ATOM 390 CH2 TRP A 34 7.083 -2.555 -18.541 1.00 13.24 C ATOM 0 H TRP A 34 1.995 -4.363 -14.166 1.00 54.45 H new ATOM 0 HA TRP A 34 3.602 -1.981 -14.786 1.00 45.20 H new ATOM 0 HB2 TRP A 34 1.359 -3.458 -16.209 1.00 52.44 H new ATOM 0 HB3 TRP A 34 1.990 -1.921 -16.768 1.00 52.44 H new ATOM 0 HD1 TRP A 34 2.569 -5.570 -17.120 1.00 12.55 H new ATOM 0 HE1 TRP A 34 4.790 -6.066 -18.349 1.00 4.32 H new ATOM 0 HE3 TRP A 34 4.619 -0.896 -16.877 1.00 40.53 H new ATOM 0 HZ2 TRP A 34 7.085 -4.619 -19.094 1.00 62.23 H new ATOM 0 HZ3 TRP A 34 6.840 -0.525 -17.875 1.00 64.51 H new ATOM 0 HH2 TRP A 34 8.055 -2.366 -18.972 1.00 13.24 H new ATOM 401 N GLU A 35 0.929 -1.883 -13.150 1.00 40.20 N ATOM 402 CA GLU A 35 -0.073 -1.036 -12.514 1.00 2.45 C ATOM 403 C GLU A 35 0.327 -0.705 -11.079 1.00 10.54 C ATOM 404 O GLU A 35 1.157 -1.389 -10.479 1.00 52.32 O ATOM 405 CB GLU A 35 -1.439 -1.724 -12.528 1.00 20.51 C ATOM 406 CG GLU A 35 -1.379 -3.202 -12.179 1.00 34.04 C ATOM 407 CD GLU A 35 -2.749 -3.852 -12.157 1.00 32.12 C ATOM 408 OE1 GLU A 35 -3.729 -3.186 -12.552 1.00 21.25 O ATOM 409 OE2 GLU A 35 -2.841 -5.028 -11.745 1.00 3.41 O ATOM 0 H GLU A 35 1.056 -2.793 -12.706 1.00 40.20 H new ATOM 0 HA GLU A 35 -0.137 -0.106 -13.079 1.00 2.45 H new ATOM 0 HB2 GLU A 35 -2.098 -1.219 -11.822 1.00 20.51 H new ATOM 0 HB3 GLU A 35 -1.884 -1.610 -13.517 1.00 20.51 H new ATOM 0 HG2 GLU A 35 -0.748 -3.717 -12.903 1.00 34.04 H new ATOM 0 HG3 GLU A 35 -0.908 -3.322 -11.203 1.00 34.04 H new ATOM 509 N ALA B 4 18.767 -1.804 -12.154 1.00 33.12 N ATOM 510 CA ALA B 4 17.333 -1.797 -11.893 1.00 13.02 C ATOM 511 C ALA B 4 16.773 -3.215 -11.862 1.00 23.22 C ATOM 512 O ALA B 4 17.377 -4.158 -12.374 1.00 40.13 O ATOM 513 CB ALA B 4 16.610 -0.965 -12.942 1.00 35.13 C ATOM 0 HA ALA B 4 17.170 -1.349 -10.913 1.00 13.02 H new ATOM 0 HB1 ALA B 4 15.540 -0.968 -12.735 1.00 35.13 H new ATOM 0 HB2 ALA B 4 16.982 0.059 -12.914 1.00 35.13 H new ATOM 0 HB3 ALA B 4 16.790 -1.389 -13.930 1.00 35.13 H new ATOM 519 N PRO B 5 15.592 -3.373 -11.246 1.00 2.10 N ATOM 520 CA PRO B 5 14.926 -4.674 -11.133 1.00 53.33 C ATOM 521 C PRO B 5 14.404 -5.176 -12.475 1.00 51.12 C ATOM 522 O PRO B 5 14.362 -4.445 -13.465 1.00 65.22 O ATOM 523 CB PRO B 5 13.763 -4.395 -10.178 1.00 13.21 C ATOM 524 CG PRO B 5 13.487 -2.939 -10.331 1.00 44.31 C ATOM 525 CD PRO B 5 14.816 -2.293 -10.613 1.00 22.52 C ATOM 0 HA PRO B 5 15.606 -5.451 -10.783 1.00 53.33 H new ATOM 0 HB2 PRO B 5 12.888 -4.993 -10.434 1.00 13.21 H new ATOM 0 HB3 PRO B 5 14.027 -4.642 -9.150 1.00 13.21 H new ATOM 0 HG2 PRO B 5 12.785 -2.758 -11.145 1.00 44.31 H new ATOM 0 HG3 PRO B 5 13.038 -2.530 -9.426 1.00 44.31 H new ATOM 0 HD2 PRO B 5 14.712 -1.432 -11.274 1.00 22.52 H new ATOM 0 HD3 PRO B 5 15.292 -1.938 -9.699 1.00 22.52 H new ATOM 533 N PRO B 6 13.995 -6.453 -12.512 1.00 2.13 N ATOM 534 CA PRO B 6 13.468 -7.081 -13.727 1.00 14.23 C ATOM 535 C PRO B 6 12.101 -6.530 -14.117 1.00 54.53 C ATOM 536 O PRO B 6 11.482 -5.780 -13.360 1.00 24.20 O ATOM 537 CB PRO B 6 13.359 -8.559 -13.344 1.00 14.24 C ATOM 538 CG PRO B 6 13.215 -8.556 -11.861 1.00 24.22 C ATOM 539 CD PRO B 6 14.016 -7.382 -11.369 1.00 61.05 C ATOM 0 HA PRO B 6 14.106 -6.897 -14.591 1.00 14.23 H new ATOM 0 HB2 PRO B 6 12.501 -9.030 -13.824 1.00 14.24 H new ATOM 0 HB3 PRO B 6 14.244 -9.115 -13.655 1.00 14.24 H new ATOM 0 HG2 PRO B 6 12.168 -8.463 -11.571 1.00 24.22 H new ATOM 0 HG3 PRO B 6 13.584 -9.487 -11.431 1.00 24.22 H new ATOM 0 HD2 PRO B 6 13.571 -6.936 -10.480 1.00 61.05 H new ATOM 0 HD3 PRO B 6 15.033 -7.672 -11.105 1.00 61.05 H new ATOM 547 N LEU B 7 11.633 -6.905 -15.303 1.00 3.12 N ATOM 548 CA LEU B 7 10.338 -6.448 -15.794 1.00 72.31 C ATOM 549 C LEU B 7 9.242 -7.455 -15.459 1.00 24.34 C ATOM 550 O LEU B 7 9.461 -8.667 -15.449 1.00 12.13 O ATOM 551 CB LEU B 7 10.394 -6.224 -17.306 1.00 41.42 C ATOM 552 CG LEU B 7 10.132 -4.794 -17.783 1.00 34.54 C ATOM 553 CD1 LEU B 7 10.988 -3.807 -17.005 1.00 40.13 C ATOM 554 CD2 LEU B 7 10.397 -4.673 -19.276 1.00 73.01 C ATOM 0 H LEU B 7 12.131 -7.524 -15.942 1.00 3.12 H new ATOM 0 HA LEU B 7 10.103 -5.505 -15.301 1.00 72.31 H new ATOM 0 HB2 LEU B 7 11.378 -6.530 -17.662 1.00 41.42 H new ATOM 0 HB3 LEU B 7 9.665 -6.883 -17.778 1.00 41.42 H new ATOM 0 HG LEU B 7 9.084 -4.556 -17.601 1.00 34.54 H new ATOM 0 HD11 LEU B 7 10.788 -2.795 -17.358 1.00 40.13 H new ATOM 0 HD12 LEU B 7 10.748 -3.875 -15.944 1.00 40.13 H new ATOM 0 HD13 LEU B 7 12.042 -4.042 -17.155 1.00 40.13 H new ATOM 0 HD21 LEU B 7 10.206 -3.649 -19.598 1.00 73.01 H new ATOM 0 HD22 LEU B 7 11.436 -4.930 -19.483 1.00 73.01 H new ATOM 0 HD23 LEU B 7 9.740 -5.353 -19.818 1.00 73.01 H new ATOM 566 N PRO B 8 8.034 -6.945 -15.179 1.00 1.51 N ATOM 567 CA PRO B 8 6.880 -7.782 -14.841 1.00 34.13 C ATOM 568 C PRO B 8 6.373 -8.581 -16.036 1.00 62.54 C ATOM 569 O PRO B 8 6.121 -9.782 -15.930 1.00 55.34 O ATOM 570 CB PRO B 8 5.825 -6.768 -14.390 1.00 43.34 C ATOM 571 CG PRO B 8 6.201 -5.500 -15.077 1.00 61.45 C ATOM 572 CD PRO B 8 7.702 -5.510 -15.172 1.00 11.11 C ATOM 0 HA PRO B 8 7.126 -8.527 -14.084 1.00 34.13 H new ATOM 0 HB2 PRO B 8 4.822 -7.088 -14.671 1.00 43.34 H new ATOM 0 HB3 PRO B 8 5.829 -6.648 -13.307 1.00 43.34 H new ATOM 0 HG2 PRO B 8 5.748 -5.443 -16.067 1.00 61.45 H new ATOM 0 HG3 PRO B 8 5.851 -4.633 -14.516 1.00 61.45 H new ATOM 0 HD2 PRO B 8 8.051 -5.012 -16.077 1.00 11.11 H new ATOM 0 HD3 PRO B 8 8.161 -4.995 -14.328 1.00 11.11 H new