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 142:sc= 1.12 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.436 K(o=1.6,f=-3.3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000868) USER MOD Single : A 17 SER OG : rot 138:sc= -0.957 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.567 USER MOD Single : A 23 TYR OH : rot -112:sc= 0.422 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= -1.14 K(o=-1.1,f=-12!) USER MOD Single : A 27 THR OG1 : rot -73:sc= 0.258 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 -170:sc= -0.433 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0852 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 5.184 -3.257 -0.310 1.00 21.23 N ATOM 9 CA SER A 11 6.583 -3.668 -0.351 1.00 35.22 C ATOM 10 C SER A 11 7.069 -3.796 -1.791 1.00 42.52 C ATOM 11 O SER A 11 8.079 -4.446 -2.061 1.00 74.34 O ATOM 12 CB SER A 11 6.767 -4.999 0.381 1.00 13.12 C ATOM 13 OG SER A 11 7.499 -4.823 1.582 1.00 71.52 O ATOM 0 HA SER A 11 7.176 -2.902 0.148 1.00 35.22 H new ATOM 0 HB2 SER A 11 5.792 -5.432 0.606 1.00 13.12 H new ATOM 0 HB3 SER A 11 7.288 -5.705 -0.266 1.00 13.12 H new ATOM 0 HG SER A 11 7.602 -5.687 2.032 1.00 71.52 H new ATOM 19 N TRP A 12 6.344 -3.170 -2.711 1.00 42.31 N ATOM 20 CA TRP A 12 6.701 -3.212 -4.125 1.00 22.44 C ATOM 21 C TRP A 12 7.721 -2.130 -4.462 1.00 31.15 C ATOM 22 O TRP A 12 8.004 -1.253 -3.645 1.00 12.13 O ATOM 23 CB TRP A 12 5.453 -3.042 -4.992 1.00 61.54 C ATOM 24 CG TRP A 12 4.444 -4.135 -4.803 1.00 5.35 C ATOM 25 CD1 TRP A 12 3.704 -4.380 -3.682 1.00 34.41 C ATOM 26 CD2 TRP A 12 4.068 -5.130 -5.761 1.00 10.51 C ATOM 27 NE1 TRP A 12 2.889 -5.468 -3.886 1.00 22.21 N ATOM 28 CE2 TRP A 12 3.093 -5.945 -5.154 1.00 22.14 C ATOM 29 CE3 TRP A 12 4.458 -5.409 -7.073 1.00 73.43 C ATOM 30 CZ2 TRP A 12 2.506 -7.021 -5.815 1.00 11.42 C ATOM 31 CZ3 TRP A 12 3.874 -6.477 -7.728 1.00 61.31 C ATOM 32 CH2 TRP A 12 2.906 -7.272 -7.099 1.00 4.20 C ATOM 0 H TRP A 12 5.506 -2.627 -2.504 1.00 42.31 H new ATOM 0 HA TRP A 12 7.149 -4.184 -4.332 1.00 22.44 H new ATOM 0 HB2 TRP A 12 4.987 -2.084 -4.762 1.00 61.54 H new ATOM 0 HB3 TRP A 12 5.750 -3.009 -6.040 1.00 61.54 H new ATOM 0 HD1 TRP A 12 3.752 -3.804 -2.770 1.00 34.41 H new ATOM 0 HE1 TRP A 12 2.238 -5.857 -3.204 1.00 22.21 H new ATOM 0 HE3 TRP A 12 5.202 -4.801 -7.567 1.00 73.43 H new ATOM 0 HZ2 TRP A 12 1.761 -7.636 -5.331 1.00 11.42 H new ATOM 0 HZ3 TRP A 12 4.169 -6.703 -8.742 1.00 61.31 H new ATOM 0 HH2 TRP A 12 2.467 -8.099 -7.638 1.00 4.20 H new ATOM 43 N THR A 13 8.271 -2.197 -5.670 1.00 50.40 N ATOM 44 CA THR A 13 9.260 -1.223 -6.114 1.00 41.32 C ATOM 45 C THR A 13 8.991 -0.781 -7.548 1.00 42.11 C ATOM 46 O THR A 13 9.011 -1.594 -8.471 1.00 74.23 O ATOM 47 CB THR A 13 10.689 -1.792 -6.024 1.00 13.44 C ATOM 48 OG1 THR A 13 10.771 -3.026 -6.744 1.00 71.41 O ATOM 49 CG2 THR A 13 11.091 -2.017 -4.574 1.00 15.22 C ATOM 0 H THR A 13 8.048 -2.916 -6.359 1.00 50.40 H new ATOM 0 HA THR A 13 9.177 -0.363 -5.450 1.00 41.32 H new ATOM 0 HB THR A 13 11.373 -1.068 -6.466 1.00 13.44 H new ATOM 0 HG1 THR A 13 11.637 -3.082 -7.199 1.00 71.41 H new ATOM 0 HG21 THR A 13 12.103 -2.419 -4.535 1.00 15.22 H new ATOM 0 HG22 THR A 13 11.056 -1.070 -4.036 1.00 15.22 H new ATOM 0 HG23 THR A 13 10.402 -2.723 -4.111 1.00 15.22 H new ATOM 57 N GLU A 14 8.741 0.513 -7.727 1.00 63.51 N ATOM 58 CA GLU A 14 8.468 1.061 -9.050 1.00 45.22 C ATOM 59 C GLU A 14 9.738 1.100 -9.896 1.00 23.43 C ATOM 60 O GLU A 14 10.675 1.841 -9.597 1.00 14.45 O ATOM 61 CB GLU A 14 7.879 2.468 -8.932 1.00 11.24 C ATOM 62 CG GLU A 14 7.557 3.108 -10.272 1.00 14.04 C ATOM 63 CD GLU A 14 7.394 4.613 -10.176 1.00 22.44 C ATOM 64 OE1 GLU A 14 6.535 5.068 -9.392 1.00 43.53 O ATOM 65 OE2 GLU A 14 8.127 5.334 -10.884 1.00 50.24 O ATOM 0 H GLU A 14 8.722 1.200 -6.973 1.00 63.51 H new ATOM 0 HA GLU A 14 7.744 0.411 -9.541 1.00 45.22 H new ATOM 0 HB2 GLU A 14 6.970 2.423 -8.333 1.00 11.24 H new ATOM 0 HB3 GLU A 14 8.583 3.104 -8.395 1.00 11.24 H new ATOM 0 HG2 GLU A 14 8.352 2.877 -10.981 1.00 14.04 H new ATOM 0 HG3 GLU A 14 6.640 2.672 -10.668 1.00 14.04 H new ATOM 72 N HIS A 15 9.763 0.294 -10.953 1.00 52.41 N ATOM 73 CA HIS A 15 10.917 0.236 -11.843 1.00 21.33 C ATOM 74 C HIS A 15 10.564 0.770 -13.227 1.00 74.15 C ATOM 75 O HIS A 15 9.418 1.137 -13.489 1.00 50.12 O ATOM 76 CB HIS A 15 11.430 -1.200 -11.953 1.00 21.40 C ATOM 77 CG HIS A 15 12.096 -1.696 -10.706 1.00 72.03 C ATOM 78 ND1 HIS A 15 13.417 -1.440 -10.406 1.00 62.41 N ATOM 79 CD2 HIS A 15 11.614 -2.435 -9.679 1.00 44.23 C ATOM 80 CE1 HIS A 15 13.720 -2.002 -9.249 1.00 42.14 C ATOM 81 NE2 HIS A 15 12.643 -2.611 -8.787 1.00 64.22 N ATOM 0 H HIS A 15 8.998 -0.328 -11.214 1.00 52.41 H new ATOM 0 HA HIS A 15 11.702 0.864 -11.421 1.00 21.33 H new ATOM 0 HB2 HIS A 15 10.595 -1.858 -12.195 1.00 21.40 H new ATOM 0 HB3 HIS A 15 12.136 -1.262 -12.781 1.00 21.40 H new ATOM 0 HD1 HIS A 15 14.060 -0.901 -10.986 1.00 62.41 H new ATOM 0 HD2 HIS A 15 10.608 -2.815 -9.580 1.00 44.23 H new ATOM 0 HE1 HIS A 15 14.684 -1.969 -8.764 1.00 42.14 H new ATOM 89 N LYS A 16 11.555 0.811 -14.111 1.00 40.22 N ATOM 90 CA LYS A 16 11.350 1.300 -15.470 1.00 31.25 C ATOM 91 C LYS A 16 11.726 0.234 -16.494 1.00 3.03 C ATOM 92 O LYS A 16 12.841 -0.289 -16.479 1.00 13.42 O ATOM 93 CB LYS A 16 12.176 2.566 -15.708 1.00 72.13 C ATOM 94 CG LYS A 16 11.537 3.532 -16.691 1.00 45.11 C ATOM 95 CD LYS A 16 10.458 4.370 -16.028 1.00 15.24 C ATOM 96 CE LYS A 16 9.918 5.433 -16.972 1.00 51.22 C ATOM 97 NZ LYS A 16 10.853 6.585 -17.104 1.00 30.41 N ATOM 0 H LYS A 16 12.509 0.511 -13.911 1.00 40.22 H new ATOM 0 HA LYS A 16 10.293 1.536 -15.589 1.00 31.25 H new ATOM 0 HB2 LYS A 16 12.327 3.076 -14.756 1.00 72.13 H new ATOM 0 HB3 LYS A 16 13.161 2.283 -16.078 1.00 72.13 H new ATOM 0 HG2 LYS A 16 12.302 4.187 -17.109 1.00 45.11 H new ATOM 0 HG3 LYS A 16 11.106 2.974 -17.523 1.00 45.11 H new ATOM 0 HD2 LYS A 16 9.643 3.724 -15.702 1.00 15.24 H new ATOM 0 HD3 LYS A 16 10.863 4.847 -15.135 1.00 15.24 H new ATOM 0 HE2 LYS A 16 9.744 4.992 -17.954 1.00 51.22 H new ATOM 0 HE3 LYS A 16 8.954 5.788 -16.606 1.00 51.22 H new ATOM 0 HZ1 LYS A 16 10.441 7.295 -17.742 1.00 30.41 H new ATOM 0 HZ2 LYS A 16 11.013 7.011 -16.169 1.00 30.41 H new ATOM 0 HZ3 LYS A 16 11.759 6.254 -17.493 1.00 30.41 H new ATOM 111 N SER A 17 10.790 -0.083 -17.383 1.00 4.41 N ATOM 112 CA SER A 17 11.024 -1.088 -18.413 1.00 54.22 C ATOM 113 C SER A 17 12.041 -0.592 -19.436 1.00 1.40 C ATOM 114 O SER A 17 12.279 0.608 -19.581 1.00 61.44 O ATOM 115 CB SER A 17 9.711 -1.444 -19.114 1.00 63.30 C ATOM 116 OG SER A 17 8.993 -0.278 -19.477 1.00 5.43 O ATOM 0 H SER A 17 9.863 0.342 -17.411 1.00 4.41 H new ATOM 0 HA SER A 17 11.425 -1.980 -17.931 1.00 54.22 H new ATOM 0 HB2 SER A 17 9.920 -2.038 -20.004 1.00 63.30 H new ATOM 0 HB3 SER A 17 9.099 -2.061 -18.456 1.00 63.30 H new ATOM 0 HG SER A 17 8.621 -0.390 -20.377 1.00 5.43 H new ATOM 122 N PRO A 18 12.657 -1.536 -20.163 1.00 11.22 N ATOM 123 CA PRO A 18 13.659 -1.220 -21.185 1.00 54.14 C ATOM 124 C PRO A 18 13.047 -0.541 -22.406 1.00 12.21 C ATOM 125 O PRO A 18 13.761 -0.114 -23.313 1.00 53.53 O ATOM 126 CB PRO A 18 14.224 -2.591 -21.564 1.00 30.24 C ATOM 127 CG PRO A 18 13.134 -3.553 -21.239 1.00 74.13 C ATOM 128 CD PRO A 18 12.422 -2.985 -20.043 1.00 3.44 C ATOM 0 HA PRO A 18 14.410 -0.521 -20.817 1.00 54.14 H new ATOM 0 HB2 PRO A 18 14.486 -2.633 -22.621 1.00 30.24 H new ATOM 0 HB3 PRO A 18 15.130 -2.815 -21.001 1.00 30.24 H new ATOM 0 HG2 PRO A 18 12.451 -3.668 -22.081 1.00 74.13 H new ATOM 0 HG3 PRO A 18 13.538 -4.541 -21.019 1.00 74.13 H new ATOM 0 HD2 PRO A 18 11.358 -3.222 -20.058 1.00 3.44 H new ATOM 0 HD3 PRO A 18 12.824 -3.381 -19.110 1.00 3.44 H new ATOM 136 N ASP A 19 11.722 -0.444 -22.421 1.00 70.33 N ATOM 137 CA ASP A 19 11.014 0.185 -23.530 1.00 70.33 C ATOM 138 C ASP A 19 10.729 1.653 -23.230 1.00 44.03 C ATOM 139 O ASP A 19 10.652 2.479 -24.139 1.00 33.02 O ATOM 140 CB ASP A 19 9.705 -0.554 -23.812 1.00 72.22 C ATOM 141 CG ASP A 19 9.203 -0.324 -25.224 1.00 15.10 C ATOM 142 OD1 ASP A 19 8.989 0.849 -25.593 1.00 55.51 O ATOM 143 OD2 ASP A 19 9.023 -1.317 -25.960 1.00 34.35 O ATOM 0 H ASP A 19 11.117 -0.793 -21.678 1.00 70.33 H new ATOM 0 HA ASP A 19 11.651 0.130 -24.413 1.00 70.33 H new ATOM 0 HB2 ASP A 19 9.852 -1.622 -23.651 1.00 72.22 H new ATOM 0 HB3 ASP A 19 8.946 -0.226 -23.102 1.00 72.22 H new ATOM 148 N GLY A 20 10.573 1.971 -21.949 1.00 25.24 N ATOM 149 CA GLY A 20 10.298 3.339 -21.552 1.00 12.22 C ATOM 150 C GLY A 20 9.070 3.451 -20.670 1.00 53.14 C ATOM 151 O GLY A 20 8.601 4.553 -20.384 1.00 62.01 O ATOM 0 H GLY A 20 10.632 1.305 -21.179 1.00 25.24 H new ATOM 0 HA2 GLY A 20 11.161 3.740 -21.021 1.00 12.22 H new ATOM 0 HA3 GLY A 20 10.159 3.952 -22.443 1.00 12.22 H new ATOM 155 N ARG A 21 8.546 2.308 -20.240 1.00 72.13 N ATOM 156 CA ARG A 21 7.363 2.282 -19.389 1.00 14.31 C ATOM 157 C ARG A 21 7.754 2.182 -17.917 1.00 72.14 C ATOM 158 O ARG A 21 8.893 2.465 -17.545 1.00 63.44 O ATOM 159 CB ARG A 21 6.460 1.107 -19.769 1.00 10.10 C ATOM 160 CG ARG A 21 6.454 0.800 -21.258 1.00 10.44 C ATOM 161 CD ARG A 21 5.649 -0.453 -21.565 1.00 52.50 C ATOM 162 NE ARG A 21 4.748 -0.260 -22.698 1.00 40.13 N ATOM 163 CZ ARG A 21 3.633 0.459 -22.637 1.00 33.03 C ATOM 164 NH1 ARG A 21 3.283 1.050 -21.503 1.00 1.43 N ATOM 165 NH2 ARG A 21 2.865 0.588 -23.711 1.00 73.21 N ATOM 0 H ARG A 21 8.922 1.388 -20.467 1.00 72.13 H new ATOM 0 HA ARG A 21 6.818 3.214 -19.540 1.00 14.31 H new ATOM 0 HB2 ARG A 21 6.784 0.220 -19.225 1.00 10.10 H new ATOM 0 HB3 ARG A 21 5.441 1.324 -19.447 1.00 10.10 H new ATOM 0 HG2 ARG A 21 6.035 1.646 -21.803 1.00 10.44 H new ATOM 0 HG3 ARG A 21 7.478 0.671 -21.608 1.00 10.44 H new ATOM 0 HD2 ARG A 21 6.329 -1.278 -21.779 1.00 52.50 H new ATOM 0 HD3 ARG A 21 5.070 -0.737 -20.686 1.00 52.50 H new ATOM 0 HE ARG A 21 4.988 -0.702 -23.585 1.00 40.13 H new ATOM 0 HH11 ARG A 21 3.871 0.953 -20.675 1.00 1.43 H new ATOM 0 HH12 ARG A 21 2.426 1.602 -21.459 1.00 1.43 H new ATOM 0 HH21 ARG A 21 3.131 0.135 -24.585 1.00 73.21 H new ATOM 0 HH22 ARG A 21 2.009 1.141 -23.662 1.00 73.21 H new ATOM 179 N THR A 22 6.801 1.778 -17.083 1.00 72.31 N ATOM 180 CA THR A 22 7.045 1.642 -15.653 1.00 35.53 C ATOM 181 C THR A 22 6.332 0.418 -15.088 1.00 11.25 C ATOM 182 O THR A 22 5.130 0.240 -15.288 1.00 2.11 O ATOM 183 CB THR A 22 6.582 2.893 -14.882 1.00 73.45 C ATOM 184 OG1 THR A 22 7.387 4.019 -15.248 1.00 71.22 O ATOM 185 CG2 THR A 22 6.669 2.667 -13.381 1.00 21.44 C ATOM 0 H THR A 22 5.853 1.539 -17.374 1.00 72.31 H new ATOM 0 HA THR A 22 8.121 1.524 -15.526 1.00 35.53 H new ATOM 0 HB THR A 22 5.542 3.090 -15.143 1.00 73.45 H new ATOM 0 HG1 THR A 22 7.086 4.811 -14.755 1.00 71.22 H new ATOM 0 HG21 THR A 22 6.337 3.564 -12.858 1.00 21.44 H new ATOM 0 HG22 THR A 22 6.032 1.828 -13.102 1.00 21.44 H new ATOM 0 HG23 THR A 22 7.700 2.447 -13.105 1.00 21.44 H new ATOM 193 N TYR A 23 7.079 -0.422 -14.380 1.00 44.33 N ATOM 194 CA TYR A 23 6.519 -1.630 -13.787 1.00 52.02 C ATOM 195 C TYR A 23 7.002 -1.806 -12.351 1.00 20.51 C ATOM 196 O TYR A 23 8.177 -1.597 -12.049 1.00 22.30 O ATOM 197 CB TYR A 23 6.899 -2.856 -14.619 1.00 44.34 C ATOM 198 CG TYR A 23 8.331 -3.300 -14.423 1.00 62.11 C ATOM 199 CD1 TYR A 23 9.359 -2.756 -15.184 1.00 55.03 C ATOM 200 CD2 TYR A 23 8.657 -4.264 -13.477 1.00 72.45 C ATOM 201 CE1 TYR A 23 10.668 -3.159 -15.009 1.00 62.31 C ATOM 202 CE2 TYR A 23 9.964 -4.673 -13.294 1.00 53.33 C ATOM 203 CZ TYR A 23 10.966 -4.117 -14.063 1.00 33.54 C ATOM 204 OH TYR A 23 12.269 -4.523 -13.884 1.00 53.42 O ATOM 0 H TYR A 23 8.075 -0.288 -14.203 1.00 44.33 H new ATOM 0 HA TYR A 23 5.434 -1.529 -13.776 1.00 52.02 H new ATOM 0 HB2 TYR A 23 6.233 -3.680 -14.362 1.00 44.34 H new ATOM 0 HB3 TYR A 23 6.737 -2.633 -15.674 1.00 44.34 H new ATOM 0 HD1 TYR A 23 9.130 -2.005 -15.925 1.00 55.03 H new ATOM 0 HD2 TYR A 23 7.875 -4.701 -12.874 1.00 72.45 H new ATOM 0 HE1 TYR A 23 11.454 -2.726 -15.610 1.00 62.31 H new ATOM 0 HE2 TYR A 23 10.200 -5.423 -12.554 1.00 53.33 H new ATOM 0 HH TYR A 23 12.364 -5.455 -14.173 1.00 53.42 H new ATOM 214 N TYR A 24 6.087 -2.193 -11.469 1.00 72.54 N ATOM 215 CA TYR A 24 6.417 -2.397 -10.064 1.00 23.10 C ATOM 216 C TYR A 24 6.865 -3.834 -9.812 1.00 54.21 C ATOM 217 O TYR A 24 6.599 -4.729 -10.615 1.00 41.42 O ATOM 218 CB TYR A 24 5.213 -2.064 -9.182 1.00 10.02 C ATOM 219 CG TYR A 24 4.682 -0.663 -9.386 1.00 32.21 C ATOM 220 CD1 TYR A 24 3.950 -0.335 -10.520 1.00 42.34 C ATOM 221 CD2 TYR A 24 4.911 0.332 -8.443 1.00 71.24 C ATOM 222 CE1 TYR A 24 3.464 0.944 -10.711 1.00 52.13 C ATOM 223 CE2 TYR A 24 4.427 1.613 -8.625 1.00 70.02 C ATOM 224 CZ TYR A 24 3.705 1.914 -9.761 1.00 15.31 C ATOM 225 OH TYR A 24 3.220 3.189 -9.947 1.00 25.14 O ATOM 0 H TYR A 24 5.110 -2.372 -11.703 1.00 72.54 H new ATOM 0 HA TYR A 24 7.240 -1.729 -9.810 1.00 23.10 H new ATOM 0 HB2 TYR A 24 4.416 -2.779 -9.385 1.00 10.02 H new ATOM 0 HB3 TYR A 24 5.494 -2.188 -8.136 1.00 10.02 H new ATOM 0 HD1 TYR A 24 3.758 -1.093 -11.265 1.00 42.34 H new ATOM 0 HD2 TYR A 24 5.477 0.100 -7.553 1.00 71.24 H new ATOM 0 HE1 TYR A 24 2.898 1.183 -11.600 1.00 52.13 H new ATOM 0 HE2 TYR A 24 4.613 2.374 -7.882 1.00 70.02 H new ATOM 0 HH TYR A 24 3.476 3.751 -9.186 1.00 25.14 H new ATOM 235 N TYR A 25 7.544 -4.047 -8.691 1.00 3.41 N ATOM 236 CA TYR A 25 8.031 -5.374 -8.332 1.00 52.52 C ATOM 237 C TYR A 25 7.914 -5.609 -6.829 1.00 51.24 C ATOM 238 O TYR A 25 8.473 -4.862 -6.028 1.00 11.23 O ATOM 239 CB TYR A 25 9.485 -5.543 -8.775 1.00 21.33 C ATOM 240 CG TYR A 25 10.018 -6.945 -8.580 1.00 13.14 C ATOM 241 CD1 TYR A 25 10.342 -7.416 -7.313 1.00 51.21 C ATOM 242 CD2 TYR A 25 10.198 -7.798 -9.661 1.00 53.14 C ATOM 243 CE1 TYR A 25 10.830 -8.695 -7.130 1.00 35.30 C ATOM 244 CE2 TYR A 25 10.683 -9.079 -9.488 1.00 23.45 C ATOM 245 CZ TYR A 25 10.998 -9.523 -8.220 1.00 71.41 C ATOM 246 OH TYR A 25 11.483 -10.799 -8.043 1.00 2.21 O ATOM 0 H TYR A 25 7.770 -3.318 -8.015 1.00 3.41 H new ATOM 0 HA TYR A 25 7.414 -6.111 -8.845 1.00 52.52 H new ATOM 0 HB2 TYR A 25 9.569 -5.275 -9.828 1.00 21.33 H new ATOM 0 HB3 TYR A 25 10.109 -4.845 -8.217 1.00 21.33 H new ATOM 0 HD1 TYR A 25 10.210 -6.771 -6.457 1.00 51.21 H new ATOM 0 HD2 TYR A 25 9.954 -7.453 -10.655 1.00 53.14 H new ATOM 0 HE1 TYR A 25 11.079 -9.045 -6.139 1.00 35.30 H new ATOM 0 HE2 TYR A 25 10.815 -9.730 -10.340 1.00 23.45 H new ATOM 0 HH TYR A 25 11.540 -11.251 -8.911 1.00 2.21 H new ATOM 256 N ASN A 26 7.183 -6.654 -6.456 1.00 32.11 N ATOM 257 CA ASN A 26 6.992 -6.990 -5.050 1.00 15.45 C ATOM 258 C ASN A 26 8.253 -7.615 -4.463 1.00 64.20 C ATOM 259 O ASN A 26 8.629 -8.733 -4.819 1.00 5.32 O ATOM 260 CB ASN A 26 5.811 -7.949 -4.889 1.00 32.33 C ATOM 261 CG ASN A 26 5.294 -7.996 -3.464 1.00 33.02 C ATOM 262 OD1 ASN A 26 6.024 -7.702 -2.517 1.00 35.31 O ATOM 263 ND2 ASN A 26 4.028 -8.367 -3.306 1.00 5.03 N ATOM 0 H ASN A 26 6.713 -7.283 -7.108 1.00 32.11 H new ATOM 0 HA ASN A 26 6.779 -6.068 -4.508 1.00 15.45 H new ATOM 0 HB2 ASN A 26 5.004 -7.643 -5.555 1.00 32.33 H new ATOM 0 HB3 ASN A 26 6.115 -8.950 -5.195 1.00 32.33 H new ATOM 0 HD21 ASN A 26 3.624 -8.417 -2.371 1.00 5.03 H new ATOM 0 HD22 ASN A 26 3.460 -8.602 -4.120 1.00 5.03 H new ATOM 270 N THR A 27 8.904 -6.887 -3.561 1.00 22.11 N ATOM 271 CA THR A 27 10.124 -7.369 -2.925 1.00 74.30 C ATOM 272 C THR A 27 9.806 -8.234 -1.711 1.00 35.32 C ATOM 273 O THR A 27 10.705 -8.647 -0.980 1.00 32.54 O ATOM 274 CB THR A 27 11.028 -6.202 -2.487 1.00 21.12 C ATOM 275 OG1 THR A 27 10.674 -5.777 -1.166 1.00 70.00 O ATOM 276 CG2 THR A 27 10.907 -5.032 -3.451 1.00 52.12 C ATOM 0 H THR A 27 8.606 -5.961 -3.254 1.00 22.11 H new ATOM 0 HA THR A 27 10.652 -7.969 -3.667 1.00 74.30 H new ATOM 0 HB THR A 27 12.061 -6.550 -2.492 1.00 21.12 H new ATOM 0 HG1 THR A 27 9.822 -5.294 -1.195 1.00 70.00 H new ATOM 0 HG21 THR A 27 11.555 -4.220 -3.121 1.00 52.12 H new ATOM 0 HG22 THR A 27 11.206 -5.351 -4.450 1.00 52.12 H new ATOM 0 HG23 THR A 27 9.874 -4.685 -3.475 1.00 52.12 H new ATOM 284 N GLU A 28 8.521 -8.505 -1.503 1.00 14.21 N ATOM 285 CA GLU A 28 8.085 -9.321 -0.376 1.00 23.41 C ATOM 286 C GLU A 28 7.583 -10.682 -0.852 1.00 3.34 C ATOM 287 O GLU A 28 7.751 -11.693 -0.168 1.00 44.45 O ATOM 288 CB GLU A 28 6.983 -8.604 0.407 1.00 64.13 C ATOM 289 CG GLU A 28 6.461 -9.400 1.591 1.00 61.11 C ATOM 290 CD GLU A 28 4.957 -9.289 1.751 1.00 62.44 C ATOM 291 OE1 GLU A 28 4.428 -8.166 1.624 1.00 13.32 O ATOM 292 OE2 GLU A 28 4.310 -10.328 2.002 1.00 51.51 O ATOM 0 H GLU A 28 7.764 -8.171 -2.100 1.00 14.21 H new ATOM 0 HA GLU A 28 8.942 -9.477 0.279 1.00 23.41 H new ATOM 0 HB2 GLU A 28 7.366 -7.648 0.763 1.00 64.13 H new ATOM 0 HB3 GLU A 28 6.154 -8.385 -0.266 1.00 64.13 H new ATOM 0 HG2 GLU A 28 6.733 -10.448 1.468 1.00 61.11 H new ATOM 0 HG3 GLU A 28 6.946 -9.050 2.502 1.00 61.11 H new ATOM 299 N THR A 29 6.965 -10.700 -2.028 1.00 40.54 N ATOM 300 CA THR A 29 6.437 -11.934 -2.596 1.00 14.44 C ATOM 301 C THR A 29 7.094 -12.249 -3.934 1.00 61.22 C ATOM 302 O THR A 29 6.790 -13.263 -4.564 1.00 2.33 O ATOM 303 CB THR A 29 4.911 -11.854 -2.792 1.00 50.52 C ATOM 304 OG1 THR A 29 4.322 -13.143 -2.588 1.00 4.21 O ATOM 305 CG2 THR A 29 4.571 -11.350 -4.187 1.00 33.32 C ATOM 0 H THR A 29 6.818 -9.873 -2.607 1.00 40.54 H new ATOM 0 HA THR A 29 6.664 -12.730 -1.887 1.00 14.44 H new ATOM 0 HB THR A 29 4.509 -11.152 -2.061 1.00 50.52 H new ATOM 0 HG1 THR A 29 3.352 -13.083 -2.713 1.00 4.21 H new ATOM 0 HG21 THR A 29 3.488 -11.302 -4.303 1.00 33.32 H new ATOM 0 HG22 THR A 29 4.996 -10.356 -4.328 1.00 33.32 H new ATOM 0 HG23 THR A 29 4.985 -12.031 -4.931 1.00 33.32 H new ATOM 313 N LYS A 30 7.998 -11.375 -4.365 1.00 32.42 N ATOM 314 CA LYS A 30 8.701 -11.561 -5.629 1.00 30.15 C ATOM 315 C LYS A 30 7.723 -11.571 -6.799 1.00 71.50 C ATOM 316 O LYS A 30 7.537 -12.596 -7.455 1.00 25.23 O ATOM 317 CB LYS A 30 9.498 -12.867 -5.605 1.00 24.10 C ATOM 318 CG LYS A 30 10.607 -12.884 -4.567 1.00 44.13 C ATOM 319 CD LYS A 30 10.134 -13.484 -3.254 1.00 74.44 C ATOM 320 CE LYS A 30 11.211 -13.404 -2.184 1.00 22.51 C ATOM 321 NZ LYS A 30 10.952 -14.351 -1.064 1.00 61.52 N ATOM 0 H LYS A 30 8.261 -10.530 -3.857 1.00 32.42 H new ATOM 0 HA LYS A 30 9.388 -10.725 -5.760 1.00 30.15 H new ATOM 0 HB2 LYS A 30 8.817 -13.695 -5.410 1.00 24.10 H new ATOM 0 HB3 LYS A 30 9.932 -13.036 -6.591 1.00 24.10 H new ATOM 0 HG2 LYS A 30 11.453 -13.458 -4.946 1.00 44.13 H new ATOM 0 HG3 LYS A 30 10.962 -11.868 -4.396 1.00 44.13 H new ATOM 0 HD2 LYS A 30 9.242 -12.959 -2.913 1.00 74.44 H new ATOM 0 HD3 LYS A 30 9.851 -14.525 -3.410 1.00 74.44 H new ATOM 0 HE2 LYS A 30 12.182 -13.624 -2.629 1.00 22.51 H new ATOM 0 HE3 LYS A 30 11.262 -12.387 -1.795 1.00 22.51 H new ATOM 0 HZ1 LYS A 30 11.708 -14.266 -0.355 1.00 61.52 H new ATOM 0 HZ2 LYS A 30 10.038 -14.125 -0.623 1.00 61.52 H new ATOM 0 HZ3 LYS A 30 10.929 -15.324 -1.430 1.00 61.52 H new ATOM 335 N GLN A 31 7.102 -10.425 -7.055 1.00 51.35 N ATOM 336 CA GLN A 31 6.144 -10.303 -8.148 1.00 33.12 C ATOM 337 C GLN A 31 6.438 -9.070 -8.996 1.00 25.22 C ATOM 338 O GLN A 31 7.455 -8.403 -8.806 1.00 0.43 O ATOM 339 CB GLN A 31 4.718 -10.230 -7.598 1.00 41.31 C ATOM 340 CG GLN A 31 3.824 -11.365 -8.071 1.00 44.32 C ATOM 341 CD GLN A 31 2.353 -10.999 -8.044 1.00 64.32 C ATOM 342 OE1 GLN A 31 1.661 -11.238 -7.055 1.00 34.04 O ATOM 343 NE2 GLN A 31 1.868 -10.416 -9.134 1.00 72.41 N ATOM 0 H GLN A 31 7.245 -9.568 -6.521 1.00 51.35 H new ATOM 0 HA GLN A 31 6.238 -11.186 -8.780 1.00 33.12 H new ATOM 0 HB2 GLN A 31 4.757 -10.239 -6.509 1.00 41.31 H new ATOM 0 HB3 GLN A 31 4.272 -9.280 -7.893 1.00 41.31 H new ATOM 0 HG2 GLN A 31 4.106 -11.646 -9.086 1.00 44.32 H new ATOM 0 HG3 GLN A 31 3.989 -12.239 -7.441 1.00 44.32 H new ATOM 0 HE21 GLN A 31 2.479 -10.237 -9.931 1.00 72.41 H new ATOM 0 HE22 GLN A 31 0.885 -10.147 -9.174 1.00 72.41 H new ATOM 352 N SER A 32 5.543 -8.774 -9.932 1.00 71.12 N ATOM 353 CA SER A 32 5.709 -7.624 -10.813 1.00 2.45 C ATOM 354 C SER A 32 4.379 -7.227 -11.446 1.00 31.32 C ATOM 355 O SER A 32 3.456 -8.038 -11.540 1.00 42.54 O ATOM 356 CB SER A 32 6.734 -7.934 -11.905 1.00 24.33 C ATOM 357 OG SER A 32 6.571 -9.253 -12.397 1.00 24.21 O ATOM 0 H SER A 32 4.695 -9.315 -10.100 1.00 71.12 H new ATOM 0 HA SER A 32 6.070 -6.788 -10.213 1.00 2.45 H new ATOM 0 HB2 SER A 32 6.626 -7.221 -12.723 1.00 24.33 H new ATOM 0 HB3 SER A 32 7.742 -7.813 -11.508 1.00 24.33 H new ATOM 0 HG SER A 32 7.328 -9.482 -12.975 1.00 24.21 H new ATOM 363 N THR A 33 4.287 -5.974 -11.879 1.00 51.21 N ATOM 364 CA THR A 33 3.071 -5.468 -12.502 1.00 54.23 C ATOM 365 C THR A 33 3.333 -4.159 -13.239 1.00 24.23 C ATOM 366 O THR A 33 4.360 -3.513 -13.028 1.00 33.01 O ATOM 367 CB THR A 33 1.957 -5.243 -11.462 1.00 25.45 C ATOM 368 OG1 THR A 33 0.786 -4.723 -12.101 1.00 25.41 O ATOM 369 CG2 THR A 33 2.418 -4.282 -10.376 1.00 33.42 C ATOM 0 H THR A 33 5.041 -5.290 -11.810 1.00 51.21 H new ATOM 0 HA THR A 33 2.745 -6.225 -13.215 1.00 54.23 H new ATOM 0 HB THR A 33 1.722 -6.202 -11.001 1.00 25.45 H new ATOM 0 HG1 THR A 33 0.083 -4.585 -11.433 1.00 25.41 H new ATOM 0 HG21 THR A 33 1.615 -4.138 -9.653 1.00 33.42 H new ATOM 0 HG22 THR A 33 3.291 -4.695 -9.871 1.00 33.42 H new ATOM 0 HG23 THR A 33 2.678 -3.323 -10.825 1.00 33.42 H new ATOM 377 N TRP A 34 2.401 -3.774 -14.102 1.00 35.12 N ATOM 378 CA TRP A 34 2.532 -2.541 -14.869 1.00 50.32 C ATOM 379 C TRP A 34 1.753 -1.406 -14.214 1.00 34.13 C ATOM 380 O TRP A 34 1.788 -0.268 -14.680 1.00 13.23 O ATOM 381 CB TRP A 34 2.040 -2.753 -16.302 1.00 43.40 C ATOM 382 CG TRP A 34 2.949 -3.619 -17.120 1.00 22.41 C ATOM 383 CD1 TRP A 34 2.700 -4.891 -17.550 1.00 63.51 C ATOM 384 CD2 TRP A 34 4.253 -3.278 -17.604 1.00 13.03 C ATOM 385 NE1 TRP A 34 3.771 -5.361 -18.272 1.00 72.42 N ATOM 386 CE2 TRP A 34 4.736 -4.390 -18.320 1.00 74.44 C ATOM 387 CE3 TRP A 34 5.058 -2.140 -17.503 1.00 60.41 C ATOM 388 CZ2 TRP A 34 5.987 -4.396 -18.930 1.00 62.15 C ATOM 389 CZ3 TRP A 34 6.300 -2.148 -18.109 1.00 10.21 C ATOM 390 CH2 TRP A 34 6.755 -3.269 -18.816 1.00 14.01 C ATOM 0 H TRP A 34 1.546 -4.298 -14.289 1.00 35.12 H new ATOM 0 HA TRP A 34 3.587 -2.267 -14.891 1.00 50.32 H new ATOM 0 HB2 TRP A 34 1.048 -3.204 -16.275 1.00 43.40 H new ATOM 0 HB3 TRP A 34 1.937 -1.784 -16.790 1.00 43.40 H new ATOM 0 HD1 TRP A 34 1.795 -5.446 -17.352 1.00 63.51 H new ATOM 0 HE1 TRP A 34 3.837 -6.283 -18.702 1.00 72.42 H new ATOM 0 HE3 TRP A 34 4.716 -1.271 -16.961 1.00 60.41 H new ATOM 0 HZ2 TRP A 34 6.339 -5.260 -19.474 1.00 62.15 H new ATOM 0 HZ3 TRP A 34 6.931 -1.275 -18.036 1.00 10.21 H new ATOM 0 HH2 TRP A 34 7.730 -3.243 -19.280 1.00 14.01 H new ATOM 401 N GLU A 35 1.050 -1.724 -13.131 1.00 25.33 N ATOM 402 CA GLU A 35 0.262 -0.730 -12.413 1.00 3.34 C ATOM 403 C GLU A 35 0.687 -0.652 -10.949 1.00 44.21 C ATOM 404 O GLU A 35 1.313 -1.572 -10.422 1.00 60.12 O ATOM 405 CB GLU A 35 -1.228 -1.064 -12.505 1.00 50.20 C ATOM 406 CG GLU A 35 -1.542 -2.525 -12.234 1.00 31.44 C ATOM 407 CD GLU A 35 -3.030 -2.817 -12.260 1.00 21.13 C ATOM 408 OE1 GLU A 35 -3.765 -2.230 -11.438 1.00 64.32 O ATOM 409 OE2 GLU A 35 -3.459 -3.633 -13.103 1.00 13.53 O ATOM 0 H GLU A 35 1.011 -2.662 -12.732 1.00 25.33 H new ATOM 0 HA GLU A 35 0.439 0.240 -12.877 1.00 3.34 H new ATOM 0 HB2 GLU A 35 -1.775 -0.446 -11.793 1.00 50.20 H new ATOM 0 HB3 GLU A 35 -1.590 -0.802 -13.499 1.00 50.20 H new ATOM 0 HG2 GLU A 35 -1.041 -3.144 -12.978 1.00 31.44 H new ATOM 0 HG3 GLU A 35 -1.138 -2.805 -11.261 1.00 31.44 H new ATOM 509 N ALA B 4 18.474 -4.909 -12.905 1.00 33.40 N ATOM 510 CA ALA B 4 17.072 -4.690 -12.569 1.00 63.13 C ATOM 511 C ALA B 4 16.290 -5.999 -12.598 1.00 11.33 C ATOM 512 O ALA B 4 16.710 -6.988 -13.197 1.00 61.43 O ATOM 513 CB ALA B 4 16.452 -3.681 -13.525 1.00 23.41 C ATOM 0 HA ALA B 4 17.024 -4.291 -11.556 1.00 63.13 H new ATOM 0 HB1 ALA B 4 15.405 -3.527 -13.263 1.00 23.41 H new ATOM 0 HB2 ALA B 4 16.987 -2.734 -13.452 1.00 23.41 H new ATOM 0 HB3 ALA B 4 16.519 -4.058 -14.546 1.00 23.41 H new ATOM 519 N PRO B 5 15.124 -6.007 -11.934 1.00 4.32 N ATOM 520 CA PRO B 5 14.259 -7.188 -11.868 1.00 51.00 C ATOM 521 C PRO B 5 13.609 -7.506 -13.210 1.00 52.33 C ATOM 522 O PRO B 5 13.650 -6.712 -14.151 1.00 25.22 O ATOM 523 CB PRO B 5 13.196 -6.792 -10.840 1.00 24.44 C ATOM 524 CG PRO B 5 13.157 -5.304 -10.888 1.00 45.04 C ATOM 525 CD PRO B 5 14.562 -4.863 -11.197 1.00 14.14 C ATOM 0 HA PRO B 5 14.816 -8.086 -11.602 1.00 51.00 H new ATOM 0 HB2 PRO B 5 12.226 -7.221 -11.089 1.00 24.44 H new ATOM 0 HB3 PRO B 5 13.457 -7.149 -9.844 1.00 24.44 H new ATOM 0 HG2 PRO B 5 12.462 -4.956 -11.652 1.00 45.04 H new ATOM 0 HG3 PRO B 5 12.819 -4.892 -9.938 1.00 45.04 H new ATOM 0 HD2 PRO B 5 14.575 -3.953 -11.797 1.00 14.14 H new ATOM 0 HD3 PRO B 5 15.127 -4.654 -10.288 1.00 14.14 H new ATOM 533 N PRO B 6 12.993 -8.693 -13.304 1.00 34.41 N ATOM 534 CA PRO B 6 12.321 -9.142 -14.527 1.00 32.40 C ATOM 535 C PRO B 6 11.050 -8.350 -14.815 1.00 20.24 C ATOM 536 O PRO B 6 10.559 -7.613 -13.959 1.00 35.22 O ATOM 537 CB PRO B 6 11.983 -10.605 -14.229 1.00 61.54 C ATOM 538 CG PRO B 6 11.901 -10.681 -12.744 1.00 15.41 C ATOM 539 CD PRO B 6 12.904 -9.689 -12.223 1.00 32.13 C ATOM 0 HA PRO B 6 12.947 -9.005 -15.409 1.00 32.40 H new ATOM 0 HB2 PRO B 6 11.040 -10.896 -14.693 1.00 61.54 H new ATOM 0 HB3 PRO B 6 12.750 -11.275 -14.618 1.00 61.54 H new ATOM 0 HG2 PRO B 6 10.897 -10.440 -12.396 1.00 15.41 H new ATOM 0 HG3 PRO B 6 12.128 -11.687 -12.392 1.00 15.41 H new ATOM 0 HD2 PRO B 6 12.574 -9.238 -11.287 1.00 32.13 H new ATOM 0 HD3 PRO B 6 13.869 -10.158 -12.028 1.00 32.13 H new ATOM 547 N LEU B 7 10.522 -8.507 -16.023 1.00 51.35 N ATOM 548 CA LEU B 7 9.307 -7.806 -16.424 1.00 52.11 C ATOM 549 C LEU B 7 8.067 -8.620 -16.070 1.00 33.40 C ATOM 550 O LEU B 7 8.070 -9.851 -16.108 1.00 44.00 O ATOM 551 CB LEU B 7 9.331 -7.520 -17.927 1.00 2.14 C ATOM 552 CG LEU B 7 9.332 -6.045 -18.329 1.00 52.21 C ATOM 553 CD1 LEU B 7 10.394 -5.280 -17.554 1.00 72.41 C ATOM 554 CD2 LEU B 7 9.555 -5.901 -19.827 1.00 42.14 C ATOM 0 H LEU B 7 10.916 -9.113 -16.742 1.00 51.35 H new ATOM 0 HA LEU B 7 9.267 -6.861 -15.881 1.00 52.11 H new ATOM 0 HB2 LEU B 7 10.216 -7.993 -18.352 1.00 2.14 H new ATOM 0 HB3 LEU B 7 8.464 -7.999 -18.382 1.00 2.14 H new ATOM 0 HG LEU B 7 8.358 -5.621 -18.084 1.00 52.21 H new ATOM 0 HD11 LEU B 7 10.379 -4.232 -17.854 1.00 72.41 H new ATOM 0 HD12 LEU B 7 10.189 -5.355 -16.486 1.00 72.41 H new ATOM 0 HD13 LEU B 7 11.375 -5.704 -17.766 1.00 72.41 H new ATOM 0 HD21 LEU B 7 9.553 -4.845 -20.095 1.00 42.14 H new ATOM 0 HD22 LEU B 7 10.515 -6.342 -20.096 1.00 42.14 H new ATOM 0 HD23 LEU B 7 8.757 -6.414 -20.365 1.00 42.14 H new ATOM 566 N PRO B 8 6.978 -7.919 -15.719 1.00 63.40 N ATOM 567 CA PRO B 8 5.710 -8.557 -15.354 1.00 53.02 C ATOM 568 C PRO B 8 5.024 -9.210 -16.550 1.00 1.33 C ATOM 569 O PRO B 8 4.059 -9.957 -16.392 1.00 32.24 O ATOM 570 CB PRO B 8 4.868 -7.394 -14.824 1.00 54.33 C ATOM 571 CG PRO B 8 5.431 -6.185 -15.488 1.00 42.10 C ATOM 572 CD PRO B 8 6.902 -6.450 -15.652 1.00 22.31 C ATOM 0 HA PRO B 8 5.851 -9.362 -14.633 1.00 53.02 H new ATOM 0 HB2 PRO B 8 3.814 -7.525 -15.068 1.00 54.33 H new ATOM 0 HB3 PRO B 8 4.937 -7.318 -13.739 1.00 54.33 H new ATOM 0 HG2 PRO B 8 4.955 -6.013 -16.454 1.00 42.10 H new ATOM 0 HG3 PRO B 8 5.260 -5.293 -14.885 1.00 42.10 H new ATOM 0 HD2 PRO B 8 7.296 -5.986 -16.556 1.00 22.31 H new ATOM 0 HD3 PRO B 8 7.477 -6.056 -14.814 1.00 22.31 H new