USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 52 THR OG1 : rot -130:sc= 0.653 USER MOD Set 1.2: A 56 THR OG1 : rot 134:sc= 0.892 USER MOD Set 2.1: A 49 THR OG1 : rot -150:sc= 0.027 USER MOD Set 2.2: A 50 CYS SG : rot 180:sc= 0.179 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0535 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -27:sc= 0.558 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.459 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 156:sc= -0.0157 (180deg=-0.36) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 18.525 -2.580 -5.888 1.00 0.00 N ATOM 31 CA ASP A 3 17.798 -1.848 -4.857 1.00 0.00 C ATOM 32 C ASP A 3 16.780 -0.902 -5.485 1.00 0.00 C ATOM 33 O ASP A 3 17.105 -0.144 -6.399 1.00 0.00 O ATOM 34 CB ASP A 3 18.769 -1.059 -3.976 1.00 0.00 C ATOM 35 CG ASP A 3 19.652 -1.960 -3.132 1.00 0.00 C ATOM 36 OD1 ASP A 3 19.675 -3.183 -3.389 1.00 0.00 O ATOM 37 OD2 ASP A 3 20.321 -1.442 -2.212 1.00 0.00 O ATOM 0 HA ASP A 3 17.267 -2.571 -4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 3 19.396 -0.429 -4.606 1.00 0.00 H new ATOM 0 HB3 ASP A 3 18.204 -0.394 -3.323 1.00 0.00 H new ATOM 42 N VAL A 4 15.547 -0.953 -4.992 1.00 0.00 N ATOM 43 CA VAL A 4 14.481 -0.103 -5.510 1.00 0.00 C ATOM 44 C VAL A 4 14.345 1.177 -4.692 1.00 0.00 C ATOM 45 O VAL A 4 13.908 1.147 -3.541 1.00 0.00 O ATOM 46 CB VAL A 4 13.128 -0.842 -5.520 1.00 0.00 C ATOM 47 CG1 VAL A 4 12.026 0.058 -6.063 1.00 0.00 C ATOM 48 CG2 VAL A 4 13.226 -2.123 -6.332 1.00 0.00 C ATOM 0 H VAL A 4 15.261 -1.574 -4.235 1.00 0.00 H new ATOM 0 HA VAL A 4 14.754 0.155 -6.533 1.00 0.00 H new ATOM 0 HB VAL A 4 12.874 -1.106 -4.493 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.080 -0.484 -6.061 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.938 0.945 -5.435 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.270 0.358 -7.082 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.262 -2.631 -6.328 1.00 0.00 H new ATOM 0 HG22 VAL A 4 13.505 -1.883 -7.358 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.982 -2.775 -5.893 1.00 0.00 H new ATOM 58 N LYS A 5 14.713 2.302 -5.299 1.00 0.00 N ATOM 59 CA LYS A 5 14.625 3.596 -4.634 1.00 0.00 C ATOM 60 C LYS A 5 13.368 4.336 -5.079 1.00 0.00 C ATOM 61 O LYS A 5 13.075 4.416 -6.273 1.00 0.00 O ATOM 62 CB LYS A 5 15.862 4.440 -4.942 1.00 0.00 C ATOM 63 CG LYS A 5 16.992 4.255 -3.942 1.00 0.00 C ATOM 64 CD LYS A 5 18.130 5.230 -4.201 1.00 0.00 C ATOM 65 CE LYS A 5 18.821 4.939 -5.523 1.00 0.00 C ATOM 66 NZ LYS A 5 20.069 4.148 -5.336 1.00 0.00 N ATOM 0 H LYS A 5 15.075 2.342 -6.252 1.00 0.00 H new ATOM 0 HA LYS A 5 14.574 3.427 -3.558 1.00 0.00 H new ATOM 0 HB2 LYS A 5 16.225 4.187 -5.938 1.00 0.00 H new ATOM 0 HB3 LYS A 5 15.577 5.492 -4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 5 16.612 4.398 -2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 5 17.367 3.233 -4.000 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.743 6.249 -4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.855 5.169 -3.389 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.140 4.393 -6.176 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.058 5.878 -6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.510 3.971 -6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.730 4.679 -4.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.840 3.241 -4.882 1.00 0.00 H new ATOM 80 N CYS A 6 12.623 4.869 -4.116 1.00 0.00 N ATOM 81 CA CYS A 6 11.393 5.595 -4.418 1.00 0.00 C ATOM 82 C CYS A 6 11.433 7.015 -3.857 1.00 0.00 C ATOM 83 O CYS A 6 10.398 7.668 -3.730 1.00 0.00 O ATOM 84 CB CYS A 6 10.183 4.842 -3.857 1.00 0.00 C ATOM 85 SG CYS A 6 9.397 3.703 -5.047 1.00 0.00 S ATOM 0 H CYS A 6 12.848 4.813 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 6 11.302 5.663 -5.502 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.496 4.275 -2.980 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.442 5.567 -3.520 1.00 0.00 H new ATOM 90 N ASP A 7 12.634 7.490 -3.527 1.00 0.00 N ATOM 91 CA ASP A 7 12.802 8.837 -2.983 1.00 0.00 C ATOM 92 C ASP A 7 14.279 9.194 -2.834 1.00 0.00 C ATOM 93 O ASP A 7 14.624 10.169 -2.164 1.00 0.00 O ATOM 94 CB ASP A 7 12.105 8.956 -1.628 1.00 0.00 C ATOM 95 CG ASP A 7 11.896 10.398 -1.207 1.00 0.00 C ATOM 96 OD1 ASP A 7 11.517 11.220 -2.067 1.00 0.00 O ATOM 97 OD2 ASP A 7 12.112 10.706 -0.015 1.00 0.00 O ATOM 0 H ASP A 7 13.502 6.964 -3.627 1.00 0.00 H new ATOM 0 HA ASP A 7 12.347 9.536 -3.685 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.140 8.451 -1.674 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.698 8.442 -0.872 1.00 0.00 H new ATOM 102 N MET A 8 15.144 8.400 -3.455 1.00 0.00 N ATOM 103 CA MET A 8 16.584 8.633 -3.386 1.00 0.00 C ATOM 104 C MET A 8 17.051 8.697 -1.936 1.00 0.00 C ATOM 105 O MET A 8 17.982 9.429 -1.598 1.00 0.00 O ATOM 106 CB MET A 8 16.953 9.926 -4.117 1.00 0.00 C ATOM 107 CG MET A 8 17.666 9.697 -5.440 1.00 0.00 C ATOM 108 SD MET A 8 17.776 11.195 -6.439 1.00 0.00 S ATOM 109 CE MET A 8 18.704 10.596 -7.849 1.00 0.00 C ATOM 0 H MET A 8 14.874 7.589 -4.012 1.00 0.00 H new ATOM 0 HA MET A 8 17.087 7.799 -3.875 1.00 0.00 H new ATOM 0 HB2 MET A 8 16.046 10.502 -4.298 1.00 0.00 H new ATOM 0 HB3 MET A 8 17.590 10.529 -3.471 1.00 0.00 H new ATOM 0 HG2 MET A 8 18.670 9.320 -5.246 1.00 0.00 H new ATOM 0 HG3 MET A 8 17.139 8.927 -6.004 1.00 0.00 H new ATOM 0 HE1 MET A 8 18.853 11.410 -8.559 1.00 0.00 H new ATOM 0 HE2 MET A 8 19.672 10.223 -7.515 1.00 0.00 H new ATOM 0 HE3 MET A 8 18.152 9.790 -8.332 1.00 0.00 H new ATOM 119 N GLU A 9 16.393 7.919 -1.086 1.00 0.00 N ATOM 120 CA GLU A 9 16.725 7.871 0.333 1.00 0.00 C ATOM 121 C GLU A 9 16.467 6.477 0.893 1.00 0.00 C ATOM 122 O GLU A 9 17.260 5.953 1.676 1.00 0.00 O ATOM 123 CB GLU A 9 15.908 8.904 1.109 1.00 0.00 C ATOM 124 CG GLU A 9 16.518 9.280 2.449 1.00 0.00 C ATOM 125 CD GLU A 9 15.801 10.441 3.111 1.00 0.00 C ATOM 126 OE1 GLU A 9 14.645 10.255 3.544 1.00 0.00 O ATOM 127 OE2 GLU A 9 16.396 11.535 3.197 1.00 0.00 O ATOM 0 H GLU A 9 15.622 7.309 -1.357 1.00 0.00 H new ATOM 0 HA GLU A 9 17.784 8.105 0.445 1.00 0.00 H new ATOM 0 HB2 GLU A 9 15.804 9.803 0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 9 14.904 8.512 1.273 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.491 8.415 3.112 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.567 9.539 2.307 1.00 0.00 H new ATOM 134 N VAL A 10 15.353 5.881 0.479 1.00 0.00 N ATOM 135 CA VAL A 10 14.984 4.545 0.927 1.00 0.00 C ATOM 136 C VAL A 10 15.664 3.485 0.070 1.00 0.00 C ATOM 137 O VAL A 10 16.334 3.805 -0.911 1.00 0.00 O ATOM 138 CB VAL A 10 13.459 4.336 0.876 1.00 0.00 C ATOM 139 CG1 VAL A 10 12.765 5.214 1.905 1.00 0.00 C ATOM 140 CG2 VAL A 10 12.927 4.619 -0.521 1.00 0.00 C ATOM 0 H VAL A 10 14.689 6.305 -0.168 1.00 0.00 H new ATOM 0 HA VAL A 10 15.316 4.447 1.960 1.00 0.00 H new ATOM 0 HB VAL A 10 13.246 3.295 1.117 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.688 5.053 1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.123 4.959 2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.985 6.261 1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.848 4.466 -0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.151 5.650 -0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.400 3.944 -1.234 1.00 0.00 H new ATOM 150 N SER A 11 15.491 2.224 0.447 1.00 0.00 N ATOM 151 CA SER A 11 16.096 1.123 -0.294 1.00 0.00 C ATOM 152 C SER A 11 15.328 -0.178 -0.082 1.00 0.00 C ATOM 153 O SER A 11 15.495 -0.856 0.931 1.00 0.00 O ATOM 154 CB SER A 11 17.557 0.945 0.124 1.00 0.00 C ATOM 155 OG SER A 11 17.948 -0.416 0.062 1.00 0.00 O ATOM 0 H SER A 11 14.940 1.939 1.257 1.00 0.00 H new ATOM 0 HA SER A 11 16.054 1.370 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.199 1.540 -0.526 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.696 1.320 1.138 1.00 0.00 H new ATOM 0 HG SER A 11 18.886 -0.500 0.333 1.00 0.00 H new ATOM 161 N CYS A 12 14.495 -0.521 -1.059 1.00 0.00 N ATOM 162 CA CYS A 12 13.707 -1.745 -1.008 1.00 0.00 C ATOM 163 C CYS A 12 14.176 -2.701 -2.103 1.00 0.00 C ATOM 164 O CYS A 12 13.626 -2.717 -3.204 1.00 0.00 O ATOM 165 CB CYS A 12 12.218 -1.433 -1.175 1.00 0.00 C ATOM 166 SG CYS A 12 11.634 -0.016 -0.185 1.00 0.00 S ATOM 0 H CYS A 12 14.348 0.036 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 12 13.848 -2.217 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.016 -1.234 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.640 -2.316 -0.901 1.00 0.00 H new ATOM 171 N PRO A 13 15.223 -3.496 -1.819 1.00 0.00 N ATOM 172 CA PRO A 13 15.790 -4.439 -2.791 1.00 0.00 C ATOM 173 C PRO A 13 14.873 -5.620 -3.093 1.00 0.00 C ATOM 174 O PRO A 13 13.668 -5.571 -2.835 1.00 0.00 O ATOM 175 CB PRO A 13 17.072 -4.917 -2.105 1.00 0.00 C ATOM 176 CG PRO A 13 16.794 -4.764 -0.653 1.00 0.00 C ATOM 177 CD PRO A 13 15.953 -3.525 -0.536 1.00 0.00 C ATOM 0 HA PRO A 13 15.949 -3.967 -3.760 1.00 0.00 H new ATOM 0 HB2 PRO A 13 17.296 -5.953 -2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 13 17.932 -4.321 -2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 13 16.268 -5.634 -0.260 1.00 0.00 H new ATOM 0 HG3 PRO A 13 17.719 -4.666 -0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 13 15.273 -3.578 0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.565 -2.633 -0.400 1.00 0.00 H new ATOM 185 N ASP A 14 15.458 -6.676 -3.655 1.00 0.00 N ATOM 186 CA ASP A 14 14.711 -7.875 -4.015 1.00 0.00 C ATOM 187 C ASP A 14 13.843 -8.361 -2.864 1.00 0.00 C ATOM 188 O ASP A 14 14.289 -8.432 -1.719 1.00 0.00 O ATOM 189 CB ASP A 14 15.666 -8.987 -4.451 1.00 0.00 C ATOM 190 CG ASP A 14 15.082 -9.855 -5.549 1.00 0.00 C ATOM 191 OD1 ASP A 14 13.842 -10.006 -5.591 1.00 0.00 O ATOM 192 OD2 ASP A 14 15.863 -10.383 -6.367 1.00 0.00 O ATOM 0 H ASP A 14 16.454 -6.723 -3.871 1.00 0.00 H new ATOM 0 HA ASP A 14 14.056 -7.616 -4.846 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.599 -8.544 -4.799 1.00 0.00 H new ATOM 0 HB3 ASP A 14 15.910 -9.610 -3.591 1.00 0.00 H new ATOM 197 N GLY A 15 12.597 -8.695 -3.183 1.00 0.00 N ATOM 198 CA GLY A 15 11.675 -9.173 -2.173 1.00 0.00 C ATOM 199 C GLY A 15 10.991 -8.042 -1.435 1.00 0.00 C ATOM 200 O GLY A 15 10.187 -8.283 -0.538 1.00 0.00 O ATOM 0 H GLY A 15 12.210 -8.643 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.921 -9.805 -2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.213 -9.796 -1.459 1.00 0.00 H new ATOM 204 N TYR A 16 11.310 -6.805 -1.808 1.00 0.00 N ATOM 205 CA TYR A 16 10.716 -5.638 -1.162 1.00 0.00 C ATOM 206 C TYR A 16 9.982 -4.754 -2.166 1.00 0.00 C ATOM 207 O TYR A 16 10.163 -4.879 -3.378 1.00 0.00 O ATOM 208 CB TYR A 16 11.797 -4.810 -0.468 1.00 0.00 C ATOM 209 CG TYR A 16 12.500 -5.541 0.647 1.00 0.00 C ATOM 210 CD1 TYR A 16 12.004 -5.508 1.941 1.00 0.00 C ATOM 211 CD2 TYR A 16 13.658 -6.264 0.404 1.00 0.00 C ATOM 212 CE1 TYR A 16 12.642 -6.175 2.965 1.00 0.00 C ATOM 213 CE2 TYR A 16 14.304 -6.937 1.420 1.00 0.00 C ATOM 214 CZ TYR A 16 13.793 -6.889 2.701 1.00 0.00 C ATOM 215 OH TYR A 16 14.433 -7.557 3.719 1.00 0.00 O ATOM 0 H TYR A 16 11.974 -6.586 -2.551 1.00 0.00 H new ATOM 0 HA TYR A 16 9.997 -6.003 -0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 16 12.535 -4.499 -1.208 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.345 -3.903 -0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 16 11.103 -4.951 2.150 1.00 0.00 H new ATOM 0 HD2 TYR A 16 14.061 -6.301 -0.597 1.00 0.00 H new ATOM 0 HE1 TYR A 16 12.243 -6.139 3.968 1.00 0.00 H new ATOM 0 HE2 TYR A 16 15.204 -7.498 1.214 1.00 0.00 H new ATOM 0 HH TYR A 16 15.226 -8.010 3.365 1.00 0.00 H new ATOM 225 N THR A 17 9.171 -3.846 -1.638 1.00 0.00 N ATOM 226 CA THR A 17 8.414 -2.905 -2.453 1.00 0.00 C ATOM 227 C THR A 17 8.349 -1.556 -1.745 1.00 0.00 C ATOM 228 O THR A 17 8.549 -1.481 -0.533 1.00 0.00 O ATOM 229 CB THR A 17 6.985 -3.409 -2.736 1.00 0.00 C ATOM 230 OG1 THR A 17 6.217 -2.377 -3.366 1.00 0.00 O ATOM 231 CG2 THR A 17 6.296 -3.846 -1.452 1.00 0.00 C ATOM 0 H THR A 17 9.020 -3.741 -0.635 1.00 0.00 H new ATOM 0 HA THR A 17 8.927 -2.805 -3.410 1.00 0.00 H new ATOM 0 HB THR A 17 7.055 -4.270 -3.401 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.311 -2.706 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.290 -4.197 -1.680 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.865 -4.652 -0.990 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.239 -3.002 -0.764 1.00 0.00 H new ATOM 239 N CYS A 18 8.089 -0.489 -2.492 1.00 0.00 N ATOM 240 CA CYS A 18 8.026 0.840 -1.895 1.00 0.00 C ATOM 241 C CYS A 18 6.586 1.325 -1.750 1.00 0.00 C ATOM 242 O CYS A 18 5.828 1.378 -2.719 1.00 0.00 O ATOM 243 CB CYS A 18 8.864 1.835 -2.709 1.00 0.00 C ATOM 244 SG CYS A 18 7.941 2.780 -3.964 1.00 0.00 S ATOM 0 H CYS A 18 7.921 -0.516 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 18 8.447 0.775 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.334 2.538 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.666 1.289 -3.205 1.00 0.00 H new ATOM 249 N CYS A 19 6.222 1.674 -0.518 1.00 0.00 N ATOM 250 CA CYS A 19 4.883 2.159 -0.211 1.00 0.00 C ATOM 251 C CYS A 19 4.966 3.398 0.671 1.00 0.00 C ATOM 252 O CYS A 19 5.595 3.377 1.729 1.00 0.00 O ATOM 253 CB CYS A 19 4.066 1.073 0.490 1.00 0.00 C ATOM 254 SG CYS A 19 2.435 0.765 -0.264 1.00 0.00 S ATOM 0 H CYS A 19 6.844 1.628 0.289 1.00 0.00 H new ATOM 0 HA CYS A 19 4.386 2.419 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.637 0.145 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.924 1.356 1.533 1.00 0.00 H new ATOM 259 N ARG A 20 4.342 4.477 0.224 1.00 0.00 N ATOM 260 CA ARG A 20 4.358 5.732 0.963 1.00 0.00 C ATOM 261 C ARG A 20 3.805 5.565 2.373 1.00 0.00 C ATOM 262 O ARG A 20 2.989 4.681 2.638 1.00 0.00 O ATOM 263 CB ARG A 20 3.562 6.793 0.209 1.00 0.00 C ATOM 264 CG ARG A 20 4.431 7.692 -0.649 1.00 0.00 C ATOM 265 CD ARG A 20 5.163 8.725 0.189 1.00 0.00 C ATOM 266 NE ARG A 20 5.204 10.032 -0.462 1.00 0.00 N ATOM 267 CZ ARG A 20 6.223 10.879 -0.348 1.00 0.00 C ATOM 268 NH1 ARG A 20 7.280 10.555 0.386 1.00 0.00 N ATOM 269 NH2 ARG A 20 6.186 12.049 -0.969 1.00 0.00 N ATOM 0 H ARG A 20 3.816 4.510 -0.650 1.00 0.00 H new ATOM 0 HA ARG A 20 5.396 6.052 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.822 6.302 -0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.014 7.404 0.926 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.154 7.087 -1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.812 8.197 -1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.673 8.818 1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.180 8.383 0.378 1.00 0.00 H new ATOM 0 HE ARG A 20 4.408 10.310 -1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.312 9.655 0.864 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.060 11.206 0.472 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.376 12.301 -1.535 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.968 12.698 -0.881 1.00 0.00 H new ATOM 283 N LEU A 21 4.262 6.429 3.273 1.00 0.00 N ATOM 284 CA LEU A 21 3.830 6.399 4.664 1.00 0.00 C ATOM 285 C LEU A 21 3.585 7.814 5.180 1.00 0.00 C ATOM 286 O LEU A 21 4.528 8.547 5.478 1.00 0.00 O ATOM 287 CB LEU A 21 4.882 5.706 5.532 1.00 0.00 C ATOM 288 CG LEU A 21 4.891 4.179 5.445 1.00 0.00 C ATOM 289 CD1 LEU A 21 6.225 3.627 5.924 1.00 0.00 C ATOM 290 CD2 LEU A 21 3.747 3.594 6.259 1.00 0.00 C ATOM 0 H LEU A 21 4.937 7.164 3.061 1.00 0.00 H new ATOM 0 HA LEU A 21 2.897 5.838 4.720 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.867 6.076 5.247 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.721 5.994 6.571 1.00 0.00 H new ATOM 0 HG LEU A 21 4.754 3.891 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.214 2.539 5.856 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.027 4.022 5.301 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.391 3.924 6.960 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.768 2.507 6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.854 3.890 7.302 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.798 3.965 5.872 1.00 0.00 H new ATOM 302 N GLN A 22 2.312 8.191 5.281 1.00 0.00 N ATOM 303 CA GLN A 22 1.937 9.518 5.760 1.00 0.00 C ATOM 304 C GLN A 22 2.512 10.614 4.863 1.00 0.00 C ATOM 305 O GLN A 22 2.579 11.778 5.259 1.00 0.00 O ATOM 306 CB GLN A 22 2.409 9.717 7.202 1.00 0.00 C ATOM 307 CG GLN A 22 1.274 9.936 8.188 1.00 0.00 C ATOM 308 CD GLN A 22 1.453 11.197 9.011 1.00 0.00 C ATOM 309 OE1 GLN A 22 1.614 11.139 10.230 1.00 0.00 O ATOM 310 NE2 GLN A 22 1.426 12.346 8.345 1.00 0.00 N ATOM 0 H GLN A 22 1.522 7.594 5.037 1.00 0.00 H new ATOM 0 HA GLN A 22 0.850 9.590 5.728 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.984 8.844 7.511 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.083 10.573 7.240 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.331 9.992 7.644 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.207 9.077 8.856 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.290 12.346 7.334 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.541 13.228 8.844 1.00 0.00 H new ATOM 319 N SER A 23 2.920 10.230 3.655 1.00 0.00 N ATOM 320 CA SER A 23 3.485 11.172 2.688 1.00 0.00 C ATOM 321 C SER A 23 4.792 11.783 3.192 1.00 0.00 C ATOM 322 O SER A 23 5.376 12.645 2.533 1.00 0.00 O ATOM 323 CB SER A 23 2.479 12.281 2.373 1.00 0.00 C ATOM 324 OG SER A 23 2.934 13.096 1.308 1.00 0.00 O ATOM 0 H SER A 23 2.870 9.268 3.320 1.00 0.00 H new ATOM 0 HA SER A 23 3.704 10.614 1.778 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.517 11.840 2.112 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.319 12.893 3.260 1.00 0.00 H new ATOM 0 HG SER A 23 3.913 13.081 1.280 1.00 0.00 H new ATOM 330 N GLY A 24 5.249 11.334 4.356 1.00 0.00 N ATOM 331 CA GLY A 24 6.486 11.851 4.915 1.00 0.00 C ATOM 332 C GLY A 24 7.700 11.098 4.413 1.00 0.00 C ATOM 333 O GLY A 24 8.822 11.602 4.468 1.00 0.00 O ATOM 0 H GLY A 24 4.786 10.623 4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.584 12.906 4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.446 11.788 6.002 1.00 0.00 H new ATOM 337 N ALA A 25 7.467 9.885 3.920 1.00 0.00 N ATOM 338 CA ALA A 25 8.537 9.045 3.397 1.00 0.00 C ATOM 339 C ALA A 25 7.972 7.773 2.774 1.00 0.00 C ATOM 340 O ALA A 25 6.759 7.631 2.627 1.00 0.00 O ATOM 341 CB ALA A 25 9.525 8.694 4.502 1.00 0.00 C ATOM 0 H ALA A 25 6.541 9.461 3.872 1.00 0.00 H new ATOM 0 HA ALA A 25 9.060 9.605 2.622 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.318 8.066 4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.958 9.609 4.907 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.007 8.155 5.296 1.00 0.00 H new ATOM 347 N TRP A 26 8.857 6.849 2.412 1.00 0.00 N ATOM 348 CA TRP A 26 8.437 5.589 1.811 1.00 0.00 C ATOM 349 C TRP A 26 8.780 4.418 2.721 1.00 0.00 C ATOM 350 O TRP A 26 9.550 4.561 3.672 1.00 0.00 O ATOM 351 CB TRP A 26 9.100 5.397 0.447 1.00 0.00 C ATOM 352 CG TRP A 26 8.617 6.364 -0.591 1.00 0.00 C ATOM 353 CD1 TRP A 26 9.095 7.620 -0.825 1.00 0.00 C ATOM 354 CD2 TRP A 26 7.561 6.153 -1.534 1.00 0.00 C ATOM 355 NE1 TRP A 26 8.404 8.202 -1.859 1.00 0.00 N ATOM 356 CE2 TRP A 26 7.457 7.323 -2.311 1.00 0.00 C ATOM 357 CE3 TRP A 26 6.694 5.089 -1.799 1.00 0.00 C ATOM 358 CZ2 TRP A 26 6.522 7.456 -3.334 1.00 0.00 C ATOM 359 CZ3 TRP A 26 5.766 5.224 -2.813 1.00 0.00 C ATOM 360 CH2 TRP A 26 5.686 6.400 -3.570 1.00 0.00 C ATOM 0 H TRP A 26 9.866 6.949 2.524 1.00 0.00 H new ATOM 0 HA TRP A 26 7.356 5.624 1.676 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.179 5.503 0.558 1.00 0.00 H new ATOM 0 HB3 TRP A 26 8.914 4.380 0.101 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.899 8.088 -0.277 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.570 9.138 -2.230 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.749 4.178 -1.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.459 8.361 -3.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.090 4.409 -3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.949 6.474 -4.356 1.00 0.00 H new ATOM 371 N GLY A 27 8.202 3.259 2.425 1.00 0.00 N ATOM 372 CA GLY A 27 8.456 2.076 3.231 1.00 0.00 C ATOM 373 C GLY A 27 8.772 0.852 2.393 1.00 0.00 C ATOM 374 O GLY A 27 8.336 0.747 1.248 1.00 0.00 O ATOM 0 H GLY A 27 7.563 3.116 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.289 2.274 3.906 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.584 1.871 3.852 1.00 0.00 H new ATOM 378 N CYS A 28 9.530 -0.080 2.967 1.00 0.00 N ATOM 379 CA CYS A 28 9.900 -1.305 2.264 1.00 0.00 C ATOM 380 C CYS A 28 9.107 -2.495 2.785 1.00 0.00 C ATOM 381 O CYS A 28 9.321 -2.955 3.907 1.00 0.00 O ATOM 382 CB CYS A 28 11.398 -1.582 2.404 1.00 0.00 C ATOM 383 SG CYS A 28 12.464 -0.315 1.644 1.00 0.00 S ATOM 0 H CYS A 28 9.899 -0.010 3.915 1.00 0.00 H new ATOM 0 HA CYS A 28 9.664 -1.162 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.644 -1.661 3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.622 -2.548 1.952 1.00 0.00 H new ATOM 388 N CYS A 29 8.203 -2.998 1.954 1.00 0.00 N ATOM 389 CA CYS A 29 7.386 -4.147 2.315 1.00 0.00 C ATOM 390 C CYS A 29 7.900 -5.388 1.596 1.00 0.00 C ATOM 391 O CYS A 29 8.303 -5.310 0.438 1.00 0.00 O ATOM 392 CB CYS A 29 5.922 -3.896 1.952 1.00 0.00 C ATOM 393 SG CYS A 29 4.773 -4.030 3.360 1.00 0.00 S ATOM 0 H CYS A 29 8.018 -2.626 1.023 1.00 0.00 H new ATOM 0 HA CYS A 29 7.452 -4.303 3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.832 -2.901 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.622 -4.608 1.183 1.00 0.00 H new ATOM 398 N PRO A 30 7.914 -6.549 2.273 1.00 0.00 N ATOM 399 CA PRO A 30 8.408 -7.793 1.680 1.00 0.00 C ATOM 400 C PRO A 30 7.444 -8.403 0.670 1.00 0.00 C ATOM 401 O PRO A 30 7.296 -9.625 0.598 1.00 0.00 O ATOM 402 CB PRO A 30 8.595 -8.714 2.881 1.00 0.00 C ATOM 403 CG PRO A 30 7.648 -8.208 3.911 1.00 0.00 C ATOM 404 CD PRO A 30 7.475 -6.733 3.667 1.00 0.00 C ATOM 0 HA PRO A 30 9.321 -7.626 1.109 1.00 0.00 H new ATOM 0 HB2 PRO A 30 8.377 -9.750 2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.623 -8.686 3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.691 -8.725 3.841 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.036 -8.390 4.913 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.438 -6.425 3.803 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.077 -6.141 4.357 1.00 0.00 H new ATOM 412 N PHE A 31 6.815 -7.543 -0.123 1.00 0.00 N ATOM 413 CA PHE A 31 5.883 -7.972 -1.163 1.00 0.00 C ATOM 414 C PHE A 31 4.684 -8.728 -0.597 1.00 0.00 C ATOM 415 O PHE A 31 4.797 -9.467 0.381 1.00 0.00 O ATOM 416 CB PHE A 31 6.606 -8.841 -2.189 1.00 0.00 C ATOM 417 CG PHE A 31 6.333 -8.430 -3.602 1.00 0.00 C ATOM 418 CD1 PHE A 31 5.167 -8.820 -4.235 1.00 0.00 C ATOM 419 CD2 PHE A 31 7.240 -7.647 -4.294 1.00 0.00 C ATOM 420 CE1 PHE A 31 4.907 -8.438 -5.535 1.00 0.00 C ATOM 421 CE2 PHE A 31 6.988 -7.260 -5.594 1.00 0.00 C ATOM 422 CZ PHE A 31 5.820 -7.655 -6.218 1.00 0.00 C ATOM 0 H PHE A 31 6.935 -6.532 -0.065 1.00 0.00 H new ATOM 0 HA PHE A 31 5.502 -7.071 -1.643 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.679 -8.794 -2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.304 -9.880 -2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.451 -9.431 -3.705 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.155 -7.336 -3.811 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.993 -8.750 -6.018 1.00 0.00 H new ATOM 0 HE2 PHE A 31 7.703 -6.649 -6.124 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.621 -7.353 -7.236 1.00 0.00 H new ATOM 432 N THR A 32 3.533 -8.538 -1.239 1.00 0.00 N ATOM 433 CA THR A 32 2.297 -9.197 -0.831 1.00 0.00 C ATOM 434 C THR A 32 1.165 -8.885 -1.804 1.00 0.00 C ATOM 435 O THR A 32 0.028 -8.648 -1.395 1.00 0.00 O ATOM 436 CB THR A 32 1.867 -8.783 0.592 1.00 0.00 C ATOM 437 OG1 THR A 32 2.672 -7.692 1.055 1.00 0.00 O ATOM 438 CG2 THR A 32 1.988 -9.954 1.556 1.00 0.00 C ATOM 0 H THR A 32 3.432 -7.928 -2.050 1.00 0.00 H new ATOM 0 HA THR A 32 2.498 -10.268 -0.836 1.00 0.00 H new ATOM 0 HB THR A 32 0.824 -8.470 0.553 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.389 -7.437 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.680 -9.638 2.553 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.348 -10.770 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.023 -10.294 1.587 1.00 0.00 H new ATOM 446 N GLN A 33 1.487 -8.885 -3.096 1.00 0.00 N ATOM 447 CA GLN A 33 0.502 -8.601 -4.137 1.00 0.00 C ATOM 448 C GLN A 33 -0.079 -7.200 -3.973 1.00 0.00 C ATOM 449 O GLN A 33 -1.259 -6.970 -4.246 1.00 0.00 O ATOM 450 CB GLN A 33 -0.622 -9.642 -4.112 1.00 0.00 C ATOM 451 CG GLN A 33 -0.130 -11.067 -3.923 1.00 0.00 C ATOM 452 CD GLN A 33 -1.124 -11.930 -3.170 1.00 0.00 C ATOM 453 OE1 GLN A 33 -2.033 -12.513 -3.763 1.00 0.00 O ATOM 454 NE2 GLN A 33 -0.955 -12.018 -1.855 1.00 0.00 N ATOM 0 H GLN A 33 2.425 -9.079 -3.447 1.00 0.00 H new ATOM 0 HA GLN A 33 1.009 -8.652 -5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.315 -9.396 -3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.182 -9.581 -5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.067 -11.512 -4.898 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.816 -11.052 -3.382 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.188 -11.518 -1.405 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.592 -12.585 -1.296 1.00 0.00 H new ATOM 463 N ALA A 34 0.759 -6.266 -3.530 1.00 0.00 N ATOM 464 CA ALA A 34 0.341 -4.881 -3.331 1.00 0.00 C ATOM 465 C ALA A 34 -0.814 -4.783 -2.337 1.00 0.00 C ATOM 466 O ALA A 34 -1.982 -4.888 -2.714 1.00 0.00 O ATOM 467 CB ALA A 34 -0.049 -4.250 -4.660 1.00 0.00 C ATOM 0 H ALA A 34 1.737 -6.445 -3.301 1.00 0.00 H new ATOM 0 HA ALA A 34 1.187 -4.334 -2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.358 -3.218 -4.496 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.805 -4.270 -5.337 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.874 -4.810 -5.101 1.00 0.00 H new ATOM 473 N VAL A 35 -0.477 -4.578 -1.067 1.00 0.00 N ATOM 474 CA VAL A 35 -1.483 -4.460 -0.018 1.00 0.00 C ATOM 475 C VAL A 35 -1.466 -3.067 0.604 1.00 0.00 C ATOM 476 O VAL A 35 -2.412 -2.295 0.443 1.00 0.00 O ATOM 477 CB VAL A 35 -1.269 -5.512 1.088 1.00 0.00 C ATOM 478 CG1 VAL A 35 -2.249 -5.300 2.232 1.00 0.00 C ATOM 479 CG2 VAL A 35 -1.405 -6.916 0.522 1.00 0.00 C ATOM 0 H VAL A 35 0.485 -4.490 -0.740 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.452 -4.633 -0.486 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.259 -5.394 1.479 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.079 -6.054 3.001 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.102 -4.308 2.658 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.269 -5.386 1.858 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.251 -7.645 1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.402 -7.044 0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.660 -7.067 -0.259 1.00 0.00 H new ATOM 489 N CYS A 36 -0.386 -2.754 1.317 1.00 0.00 N ATOM 490 CA CYS A 36 -0.243 -1.455 1.969 1.00 0.00 C ATOM 491 C CYS A 36 -1.420 -1.184 2.900 1.00 0.00 C ATOM 492 O CYS A 36 -1.845 -0.041 3.067 1.00 0.00 O ATOM 493 CB CYS A 36 -0.132 -0.342 0.923 1.00 0.00 C ATOM 494 SG CYS A 36 1.144 0.904 1.298 1.00 0.00 S ATOM 0 H CYS A 36 0.404 -3.384 1.458 1.00 0.00 H new ATOM 0 HA CYS A 36 0.670 -1.472 2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.086 -0.789 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.097 0.157 0.834 1.00 0.00 H new ATOM 591 N CYS A 43 1.349 -4.443 5.904 1.00 0.00 N ATOM 592 CA CYS A 43 2.454 -3.671 5.349 1.00 0.00 C ATOM 593 C CYS A 43 2.966 -2.649 6.359 1.00 0.00 C ATOM 594 O CYS A 43 4.040 -2.073 6.185 1.00 0.00 O ATOM 595 CB CYS A 43 2.018 -2.963 4.066 1.00 0.00 C ATOM 596 SG CYS A 43 2.995 -3.416 2.596 1.00 0.00 S ATOM 0 HA CYS A 43 3.264 -4.362 5.116 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.969 -3.192 3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.087 -1.886 4.217 1.00 0.00 H new ATOM 601 N CYS A 44 2.190 -2.433 7.416 1.00 0.00 N ATOM 602 CA CYS A 44 2.563 -1.486 8.459 1.00 0.00 C ATOM 603 C CYS A 44 3.552 -2.122 9.435 1.00 0.00 C ATOM 604 O CYS A 44 3.613 -3.346 9.551 1.00 0.00 O ATOM 605 CB CYS A 44 1.318 -1.011 9.212 1.00 0.00 C ATOM 606 SG CYS A 44 -0.085 -0.574 8.135 1.00 0.00 S ATOM 0 H CYS A 44 1.298 -2.902 7.572 1.00 0.00 H new ATOM 0 HA CYS A 44 3.042 -0.628 7.988 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.003 -1.795 9.901 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.582 -0.143 9.816 1.00 0.00 H new ATOM 611 N PRO A 45 4.348 -1.299 10.146 1.00 0.00 N ATOM 612 CA PRO A 45 5.339 -1.789 11.110 1.00 0.00 C ATOM 613 C PRO A 45 4.700 -2.309 12.397 1.00 0.00 C ATOM 614 O PRO A 45 5.252 -2.139 13.484 1.00 0.00 O ATOM 615 CB PRO A 45 6.205 -0.553 11.412 1.00 0.00 C ATOM 616 CG PRO A 45 5.776 0.495 10.437 1.00 0.00 C ATOM 617 CD PRO A 45 4.362 0.165 10.064 1.00 0.00 C ATOM 0 HA PRO A 45 5.901 -2.632 10.707 1.00 0.00 H new ATOM 0 HB2 PRO A 45 6.059 -0.215 12.438 1.00 0.00 H new ATOM 0 HB3 PRO A 45 7.265 -0.781 11.299 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.840 1.489 10.880 1.00 0.00 H new ATOM 0 HG3 PRO A 45 6.420 0.496 9.558 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.645 0.617 10.749 1.00 0.00 H new ATOM 0 HD3 PRO A 45 4.113 0.518 9.063 1.00 0.00 H new ATOM 625 N ALA A 46 3.536 -2.945 12.262 1.00 0.00 N ATOM 626 CA ALA A 46 2.811 -3.499 13.405 1.00 0.00 C ATOM 627 C ALA A 46 2.296 -2.401 14.329 1.00 0.00 C ATOM 628 O ALA A 46 3.056 -1.537 14.770 1.00 0.00 O ATOM 629 CB ALA A 46 3.692 -4.474 14.175 1.00 0.00 C ATOM 0 H ALA A 46 3.072 -3.090 11.365 1.00 0.00 H new ATOM 0 HA ALA A 46 1.946 -4.038 13.017 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.136 -4.876 15.022 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.992 -5.290 13.518 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.579 -3.955 14.537 1.00 0.00 H new ATOM 635 N GLY A 47 1.000 -2.443 14.621 1.00 0.00 N ATOM 636 CA GLY A 47 0.401 -1.452 15.495 1.00 0.00 C ATOM 637 C GLY A 47 -0.524 -0.502 14.757 1.00 0.00 C ATOM 638 O GLY A 47 -1.602 -0.169 15.249 1.00 0.00 O ATOM 0 H GLY A 47 0.353 -3.147 14.267 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.158 -1.958 16.282 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.190 -0.879 15.982 1.00 0.00 H new ATOM 642 N PHE A 48 -0.096 -0.062 13.579 1.00 0.00 N ATOM 643 CA PHE A 48 -0.882 0.862 12.772 1.00 0.00 C ATOM 644 C PHE A 48 -1.847 0.113 11.856 1.00 0.00 C ATOM 645 O PHE A 48 -1.779 -1.110 11.730 1.00 0.00 O ATOM 646 CB PHE A 48 0.045 1.750 11.939 1.00 0.00 C ATOM 647 CG PHE A 48 1.250 2.235 12.695 1.00 0.00 C ATOM 648 CD1 PHE A 48 2.393 1.455 12.777 1.00 0.00 C ATOM 649 CD2 PHE A 48 1.241 3.470 13.324 1.00 0.00 C ATOM 650 CE1 PHE A 48 3.504 1.898 13.468 1.00 0.00 C ATOM 651 CE2 PHE A 48 2.349 3.919 14.018 1.00 0.00 C ATOM 652 CZ PHE A 48 3.482 3.132 14.090 1.00 0.00 C ATOM 0 H PHE A 48 0.794 -0.332 13.161 1.00 0.00 H new ATOM 0 HA PHE A 48 -1.469 1.485 13.447 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.376 1.194 11.062 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.518 2.611 11.577 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.415 0.489 12.295 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.358 4.089 13.271 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.389 1.281 13.522 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.329 4.884 14.503 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.349 3.480 14.631 1.00 0.00 H new ATOM 662 N THR A 49 -2.741 0.863 11.219 1.00 0.00 N ATOM 663 CA THR A 49 -3.722 0.286 10.307 1.00 0.00 C ATOM 664 C THR A 49 -3.833 1.122 9.038 1.00 0.00 C ATOM 665 O THR A 49 -3.182 2.157 8.912 1.00 0.00 O ATOM 666 CB THR A 49 -5.112 0.183 10.968 1.00 0.00 C ATOM 667 OG1 THR A 49 -5.923 -0.762 10.260 1.00 0.00 O ATOM 668 CG2 THR A 49 -5.808 1.537 10.991 1.00 0.00 C ATOM 0 H THR A 49 -2.806 1.876 11.319 1.00 0.00 H new ATOM 0 HA THR A 49 -3.378 -0.717 10.054 1.00 0.00 H new ATOM 0 HB THR A 49 -4.974 -0.153 11.996 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.866 -0.505 10.335 1.00 0.00 H new ATOM 0 HG21 THR A 49 -6.786 1.436 11.462 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.204 2.247 11.557 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.933 1.899 9.971 1.00 0.00 H new ATOM 676 N CYS A 50 -4.664 0.675 8.102 1.00 0.00 N ATOM 677 CA CYS A 50 -4.854 1.395 6.847 1.00 0.00 C ATOM 678 C CYS A 50 -5.895 2.497 7.007 1.00 0.00 C ATOM 679 O CYS A 50 -6.972 2.272 7.558 1.00 0.00 O ATOM 680 CB CYS A 50 -5.282 0.435 5.737 1.00 0.00 C ATOM 681 SG CYS A 50 -5.637 -1.259 6.308 1.00 0.00 S ATOM 0 H CYS A 50 -5.215 -0.179 8.188 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.902 1.850 6.574 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.171 0.835 5.249 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.495 0.395 4.984 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.993 -1.993 5.295 1.00 0.00 H new ATOM 686 N ASP A 51 -5.563 3.690 6.522 1.00 0.00 N ATOM 687 CA ASP A 51 -6.467 4.831 6.612 1.00 0.00 C ATOM 688 C ASP A 51 -6.531 5.580 5.285 1.00 0.00 C ATOM 689 O ASP A 51 -5.923 5.164 4.298 1.00 0.00 O ATOM 690 CB ASP A 51 -6.014 5.779 7.723 1.00 0.00 C ATOM 691 CG ASP A 51 -6.793 5.580 9.009 1.00 0.00 C ATOM 692 OD1 ASP A 51 -7.062 4.414 9.365 1.00 0.00 O ATOM 693 OD2 ASP A 51 -7.134 6.590 9.659 1.00 0.00 O ATOM 0 H ASP A 51 -4.675 3.891 6.063 1.00 0.00 H new ATOM 0 HA ASP A 51 -7.463 4.456 6.846 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.953 5.625 7.917 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.130 6.809 7.387 1.00 0.00 H new ATOM 698 N THR A 52 -7.270 6.686 5.273 1.00 0.00 N ATOM 699 CA THR A 52 -7.421 7.503 4.072 1.00 0.00 C ATOM 700 C THR A 52 -8.077 6.713 2.943 1.00 0.00 C ATOM 701 O THR A 52 -8.055 7.134 1.786 1.00 0.00 O ATOM 702 CB THR A 52 -6.066 8.050 3.583 1.00 0.00 C ATOM 703 OG1 THR A 52 -5.134 8.096 4.670 1.00 0.00 O ATOM 704 CG2 THR A 52 -6.227 9.441 2.989 1.00 0.00 C ATOM 0 H THR A 52 -7.776 7.038 6.086 1.00 0.00 H new ATOM 0 HA THR A 52 -8.063 8.341 4.344 1.00 0.00 H new ATOM 0 HB THR A 52 -5.688 7.382 2.809 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.716 8.981 4.705 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.257 9.807 2.651 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.914 9.398 2.144 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.625 10.116 3.746 1.00 0.00 H new ATOM 712 N GLN A 53 -8.663 5.568 3.289 1.00 0.00 N ATOM 713 CA GLN A 53 -9.333 4.715 2.310 1.00 0.00 C ATOM 714 C GLN A 53 -8.373 4.284 1.204 1.00 0.00 C ATOM 715 O GLN A 53 -8.796 3.777 0.166 1.00 0.00 O ATOM 716 CB GLN A 53 -10.529 5.447 1.701 1.00 0.00 C ATOM 717 CG GLN A 53 -11.674 4.525 1.310 1.00 0.00 C ATOM 718 CD GLN A 53 -13.029 5.194 1.437 1.00 0.00 C ATOM 719 OE1 GLN A 53 -13.738 5.007 2.425 1.00 0.00 O ATOM 720 NE2 GLN A 53 -13.397 5.981 0.431 1.00 0.00 N ATOM 0 H GLN A 53 -8.687 5.209 4.243 1.00 0.00 H new ATOM 0 HA GLN A 53 -9.682 3.822 2.828 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -10.895 6.184 2.416 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.198 5.995 0.819 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -11.532 4.191 0.282 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -11.651 3.636 1.940 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -12.778 6.108 -0.370 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -14.298 6.458 0.460 1.00 0.00 H new ATOM 729 N LYS A 54 -7.083 4.491 1.435 1.00 0.00 N ATOM 730 CA LYS A 54 -6.063 4.125 0.458 1.00 0.00 C ATOM 731 C LYS A 54 -5.125 3.063 1.023 1.00 0.00 C ATOM 732 O LYS A 54 -5.079 1.936 0.527 1.00 0.00 O ATOM 733 CB LYS A 54 -5.261 5.359 0.040 1.00 0.00 C ATOM 734 CG LYS A 54 -4.468 5.164 -1.243 1.00 0.00 C ATOM 735 CD LYS A 54 -3.587 6.367 -1.541 1.00 0.00 C ATOM 736 CE LYS A 54 -2.235 5.946 -2.094 1.00 0.00 C ATOM 737 NZ LYS A 54 -2.373 4.968 -3.209 1.00 0.00 N ATOM 0 H LYS A 54 -6.717 4.910 2.290 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.565 3.713 -0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -5.944 6.199 -0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.575 5.626 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.849 4.271 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.153 4.999 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.088 7.017 -2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.443 6.948 -0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.697 6.826 -2.447 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.637 5.505 -1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.527 5.009 -3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.474 4.009 -2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.214 5.202 -3.774 1.00 0.00 H new ATOM 751 N GLY A 55 -4.382 3.428 2.062 1.00 0.00 N ATOM 752 CA GLY A 55 -3.457 2.495 2.675 1.00 0.00 C ATOM 753 C GLY A 55 -2.438 3.182 3.561 1.00 0.00 C ATOM 754 O GLY A 55 -1.275 2.782 3.605 1.00 0.00 O ATOM 0 H GLY A 55 -4.404 4.354 2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.016 1.770 3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.938 1.938 1.895 1.00 0.00 H new ATOM 758 N THR A 56 -2.875 4.218 4.270 1.00 0.00 N ATOM 759 CA THR A 56 -1.994 4.959 5.163 1.00 0.00 C ATOM 760 C THR A 56 -1.913 4.281 6.525 1.00 0.00 C ATOM 761 O THR A 56 -2.928 4.106 7.201 1.00 0.00 O ATOM 762 CB THR A 56 -2.472 6.412 5.347 1.00 0.00 C ATOM 763 OG1 THR A 56 -2.606 7.048 4.070 1.00 0.00 O ATOM 764 CG2 THR A 56 -1.499 7.202 6.210 1.00 0.00 C ATOM 0 H THR A 56 -3.835 4.563 4.243 1.00 0.00 H new ATOM 0 HA THR A 56 -1.006 4.971 4.704 1.00 0.00 H new ATOM 0 HB THR A 56 -3.440 6.390 5.848 1.00 0.00 H new ATOM 0 HG1 THR A 56 -3.460 7.527 4.031 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.861 8.224 6.324 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.420 6.734 7.191 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.518 7.215 5.734 1.00 0.00 H new ATOM 772 N CYS A 57 -0.703 3.897 6.923 1.00 0.00 N ATOM 773 CA CYS A 57 -0.496 3.232 8.205 1.00 0.00 C ATOM 774 C CYS A 57 -0.362 4.250 9.332 1.00 0.00 C ATOM 775 O CYS A 57 0.614 4.999 9.393 1.00 0.00 O ATOM 776 CB CYS A 57 0.753 2.348 8.152 1.00 0.00 C ATOM 777 SG CYS A 57 0.629 0.947 6.992 1.00 0.00 S ATOM 0 H CYS A 57 0.147 4.035 6.377 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.367 2.608 8.404 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.608 2.963 7.871 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.953 1.961 9.151 1.00 0.00 H new ATOM 782 N GLU A 58 -1.351 4.276 10.221 1.00 0.00 N ATOM 783 CA GLU A 58 -1.344 5.205 11.345 1.00 0.00 C ATOM 784 C GLU A 58 -1.855 4.537 12.616 1.00 0.00 C ATOM 785 O GLU A 58 -2.457 3.464 12.568 1.00 0.00 O ATOM 786 CB GLU A 58 -2.196 6.435 11.025 1.00 0.00 C ATOM 787 CG GLU A 58 -1.762 7.166 9.765 1.00 0.00 C ATOM 788 CD GLU A 58 -1.674 8.667 9.963 1.00 0.00 C ATOM 789 OE1 GLU A 58 -1.490 9.106 11.118 1.00 0.00 O ATOM 790 OE2 GLU A 58 -1.788 9.404 8.961 1.00 0.00 O ATOM 0 H GLU A 58 -2.167 3.665 10.184 1.00 0.00 H new ATOM 0 HA GLU A 58 -0.313 5.517 11.513 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.236 6.128 10.916 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.154 7.125 11.868 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.791 6.788 9.446 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -2.467 6.950 8.963 1.00 0.00 H new ATOM 797 N GLN A 59 -1.605 5.181 13.753 1.00 0.00 N ATOM 798 CA GLN A 59 -2.030 4.658 15.047 1.00 0.00 C ATOM 799 C GLN A 59 -3.512 4.302 15.042 1.00 0.00 C ATOM 800 O GLN A 59 -4.370 5.180 15.115 1.00 0.00 O ATOM 801 CB GLN A 59 -1.746 5.680 16.149 1.00 0.00 C ATOM 802 CG GLN A 59 -0.274 6.021 16.300 1.00 0.00 C ATOM 803 CD GLN A 59 -0.042 7.495 16.568 1.00 0.00 C ATOM 804 OE1 GLN A 59 0.174 7.905 17.708 1.00 0.00 O ATOM 805 NE2 GLN A 59 -0.085 8.301 15.513 1.00 0.00 N ATOM 0 H GLN A 59 -1.108 6.070 13.803 1.00 0.00 H new ATOM 0 HA GLN A 59 -1.462 3.748 15.242 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -2.302 6.593 15.937 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -2.119 5.292 17.097 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.149 5.436 17.117 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.257 5.732 15.393 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -0.267 7.918 14.585 1.00 0.00 H new ATOM 0 HE22 GLN A 59 0.064 9.303 15.630 1.00 0.00 H new ATOM 814 N LYS A 60 -3.796 3.003 14.962 1.00 0.00 N ATOM 815 CA LYS A 60 -5.170 2.499 14.954 1.00 0.00 C ATOM 816 C LYS A 60 -6.005 3.149 13.847 1.00 0.00 C ATOM 817 O LYS A 60 -5.513 3.987 13.091 1.00 0.00 O ATOM 818 CB LYS A 60 -5.822 2.710 16.328 1.00 0.00 C ATOM 819 CG LYS A 60 -6.687 3.959 16.432 1.00 0.00 C ATOM 820 CD LYS A 60 -7.233 4.141 17.840 1.00 0.00 C ATOM 821 CE LYS A 60 -8.712 4.491 17.823 1.00 0.00 C ATOM 822 NZ LYS A 60 -9.497 3.634 18.756 1.00 0.00 N ATOM 0 H LYS A 60 -3.086 2.274 14.901 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.133 1.430 14.745 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -6.434 1.839 16.563 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -5.038 2.762 17.084 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -6.100 4.834 16.152 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -7.514 3.890 15.726 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -7.081 3.225 18.411 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -6.677 4.929 18.348 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -8.840 5.538 18.097 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -9.101 4.376 16.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -10.500 3.904 18.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -9.396 2.637 18.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.144 3.762 19.726 1.00 0.00 H new ATOM 836 N LEU A 61 -7.273 2.749 13.757 1.00 0.00 N ATOM 837 CA LEU A 61 -8.175 3.288 12.742 1.00 0.00 C ATOM 838 C LEU A 61 -8.775 4.614 13.197 1.00 0.00 C ATOM 839 O LEU A 61 -9.037 4.814 14.384 1.00 0.00 O ATOM 840 CB LEU A 61 -9.296 2.292 12.420 1.00 0.00 C ATOM 841 CG LEU A 61 -9.287 0.998 13.238 1.00 0.00 C ATOM 842 CD1 LEU A 61 -10.707 0.521 13.495 1.00 0.00 C ATOM 843 CD2 LEU A 61 -8.483 -0.078 12.524 1.00 0.00 C ATOM 0 H LEU A 61 -7.697 2.056 14.373 1.00 0.00 H new ATOM 0 HA LEU A 61 -7.590 3.460 11.838 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -10.254 2.790 12.571 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -9.235 2.033 11.363 1.00 0.00 H new ATOM 0 HG LEU A 61 -8.813 1.200 14.199 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -10.682 -0.400 14.078 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -11.253 1.285 14.048 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -11.206 0.335 12.544 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -8.487 -0.991 13.120 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -8.928 -0.279 11.550 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -7.456 0.263 12.390 1.00 0.00 H new ATOM 855 N ALA A 62 -8.983 5.520 12.246 1.00 0.00 N ATOM 856 CA ALA A 62 -9.546 6.832 12.546 1.00 0.00 C ATOM 857 C ALA A 62 -10.798 7.102 11.717 1.00 0.00 C ATOM 858 O ALA A 62 -11.888 7.282 12.261 1.00 0.00 O ATOM 859 CB ALA A 62 -8.508 7.916 12.302 1.00 0.00 C ATOM 0 H ALA A 62 -8.770 5.369 11.260 1.00 0.00 H new ATOM 0 HA ALA A 62 -9.833 6.843 13.598 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.940 8.891 12.529 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.644 7.743 12.944 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -8.195 7.892 11.258 1.00 0.00 H new