USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.357 (180deg=-0.357) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.2 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 137:sc= -1.88! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot -47:sc= 0.579 USER MOD Single : A 22 SER OG : rot -140:sc= -0.0464 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -5.3! C(o=-5.3!,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.329 6.572 5.031 1.00 0.00 N ATOM 2 CA GLY A 1 2.786 7.610 4.170 1.00 0.00 C ATOM 3 C GLY A 1 3.411 7.657 2.783 1.00 0.00 C ATOM 4 O GLY A 1 3.126 8.568 2.007 1.00 0.00 O ATOM 0 H2 GLY A 1 2.854 6.604 5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.712 7.457 4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.926 8.577 4.653 1.00 0.00 H new ATOM 8 N LEU A 2 4.245 6.679 2.455 1.00 0.00 N ATOM 9 CA LEU A 2 4.890 6.636 1.147 1.00 0.00 C ATOM 10 C LEU A 2 4.419 5.431 0.343 1.00 0.00 C ATOM 11 O LEU A 2 4.558 4.285 0.777 1.00 0.00 O ATOM 12 CB LEU A 2 6.420 6.596 1.289 1.00 0.00 C ATOM 13 CG LEU A 2 7.118 7.957 1.425 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.778 8.854 0.244 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.755 8.636 2.735 1.00 0.00 C ATOM 0 H LEU A 2 4.491 5.906 3.074 1.00 0.00 H new ATOM 0 HA LEU A 2 4.608 7.545 0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.669 5.993 2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.833 6.083 0.420 1.00 0.00 H new ATOM 0 HG LEU A 2 8.194 7.781 1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.282 9.814 0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.108 8.379 -0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.700 9.013 0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.265 9.597 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.677 8.794 2.777 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.062 8.005 3.569 1.00 0.00 H new ATOM 27 N PRO A 3 3.856 5.674 -0.850 1.00 0.00 N ATOM 28 CA PRO A 3 3.358 4.624 -1.743 1.00 0.00 C ATOM 29 C PRO A 3 4.488 3.924 -2.494 1.00 0.00 C ATOM 30 O PRO A 3 4.445 3.780 -3.715 1.00 0.00 O ATOM 31 CB PRO A 3 2.452 5.381 -2.729 1.00 0.00 C ATOM 32 CG PRO A 3 2.427 6.803 -2.266 1.00 0.00 C ATOM 33 CD PRO A 3 3.661 7.000 -1.437 1.00 0.00 C ATOM 0 HA PRO A 3 2.843 3.836 -1.193 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.838 5.310 -3.746 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.448 4.957 -2.739 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.416 7.487 -3.114 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.530 7.005 -1.681 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.514 7.306 -2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.521 7.766 -0.674 1.00 0.00 H new ATOM 41 N VAL A 4 5.500 3.498 -1.758 1.00 0.00 N ATOM 42 CA VAL A 4 6.650 2.826 -2.352 1.00 0.00 C ATOM 43 C VAL A 4 6.604 1.324 -2.117 1.00 0.00 C ATOM 44 O VAL A 4 7.632 0.654 -2.063 1.00 0.00 O ATOM 45 CB VAL A 4 7.972 3.377 -1.794 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.236 4.780 -2.319 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.965 3.368 -0.271 1.00 0.00 C ATOM 0 H VAL A 4 5.551 3.604 -0.745 1.00 0.00 H new ATOM 0 HA VAL A 4 6.602 3.021 -3.423 1.00 0.00 H new ATOM 0 HB VAL A 4 8.778 2.726 -2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.177 5.150 -1.911 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.297 4.756 -3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.424 5.441 -2.016 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.911 3.762 0.100 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.146 3.988 0.093 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.833 2.347 0.086 1.00 0.00 H new ATOM 57 N CYS A 5 5.402 0.808 -1.986 1.00 0.00 N ATOM 58 CA CYS A 5 5.201 -0.617 -1.764 1.00 0.00 C ATOM 59 C CYS A 5 5.078 -1.342 -3.099 1.00 0.00 C ATOM 60 O CYS A 5 5.501 -2.485 -3.241 1.00 0.00 O ATOM 61 CB CYS A 5 3.947 -0.849 -0.922 1.00 0.00 C ATOM 62 SG CYS A 5 3.814 0.263 0.517 1.00 0.00 S ATOM 0 H CYS A 5 4.541 1.353 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 5 6.062 -1.013 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.068 -0.719 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.940 -1.882 -0.574 1.00 0.00 H new ATOM 67 N GLY A 6 4.493 -0.655 -4.074 1.00 0.00 N ATOM 68 CA GLY A 6 4.312 -1.231 -5.394 1.00 0.00 C ATOM 69 C GLY A 6 3.174 -2.229 -5.427 1.00 0.00 C ATOM 70 O GLY A 6 3.187 -3.177 -6.209 1.00 0.00 O ATOM 0 H GLY A 6 4.139 0.296 -3.973 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.117 -0.435 -6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.234 -1.722 -5.705 1.00 0.00 H new ATOM 74 N GLU A 7 2.182 -2.001 -4.577 1.00 0.00 N ATOM 75 CA GLU A 7 1.020 -2.871 -4.498 1.00 0.00 C ATOM 76 C GLU A 7 -0.256 -2.049 -4.505 1.00 0.00 C ATOM 77 O GLU A 7 -0.261 -0.881 -4.104 1.00 0.00 O ATOM 78 CB GLU A 7 1.053 -3.715 -3.226 1.00 0.00 C ATOM 79 CG GLU A 7 2.236 -4.662 -3.137 1.00 0.00 C ATOM 80 CD GLU A 7 2.321 -5.352 -1.793 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.564 -4.968 -0.871 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.157 -6.258 -1.640 1.00 0.00 O ATOM 0 H GLU A 7 2.161 -1.214 -3.928 1.00 0.00 H new ATOM 0 HA GLU A 7 1.042 -3.530 -5.366 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.069 -3.050 -2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.132 -4.295 -3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.157 -5.412 -3.924 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.157 -4.107 -3.317 1.00 0.00 H new ATOM 89 N THR A 8 -1.332 -2.671 -4.942 1.00 0.00 N ATOM 90 CA THR A 8 -2.624 -2.023 -4.983 1.00 0.00 C ATOM 91 C THR A 8 -3.521 -2.588 -3.892 1.00 0.00 C ATOM 92 O THR A 8 -3.458 -3.778 -3.586 1.00 0.00 O ATOM 93 CB THR A 8 -3.308 -2.186 -6.350 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.289 -3.561 -6.753 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.623 -1.332 -7.407 1.00 0.00 C ATOM 0 H THR A 8 -1.335 -3.635 -5.277 1.00 0.00 H new ATOM 0 HA THR A 8 -2.462 -0.958 -4.818 1.00 0.00 H new ATOM 0 HB THR A 8 -4.341 -1.853 -6.252 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.729 -3.653 -7.624 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.126 -1.465 -8.365 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.671 -0.283 -7.115 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.580 -1.635 -7.500 1.00 0.00 H new ATOM 103 N CYS A 9 -4.351 -1.747 -3.303 1.00 0.00 N ATOM 104 CA CYS A 9 -5.239 -2.205 -2.244 1.00 0.00 C ATOM 105 C CYS A 9 -6.693 -1.989 -2.621 1.00 0.00 C ATOM 106 O CYS A 9 -7.521 -1.649 -1.782 1.00 0.00 O ATOM 107 CB CYS A 9 -4.944 -1.501 -0.920 1.00 0.00 C ATOM 108 SG CYS A 9 -5.658 -2.346 0.529 1.00 0.00 S ATOM 0 H CYS A 9 -4.431 -0.757 -3.533 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.058 -3.272 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.864 -1.425 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.332 -0.483 -0.965 1.00 0.00 H new ATOM 113 N THR A 10 -7.018 -2.214 -3.882 1.00 0.00 N ATOM 114 CA THR A 10 -8.392 -2.066 -4.320 1.00 0.00 C ATOM 115 C THR A 10 -9.213 -3.225 -3.764 1.00 0.00 C ATOM 116 O THR A 10 -10.413 -3.106 -3.536 1.00 0.00 O ATOM 117 CB THR A 10 -8.512 -1.993 -5.858 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.866 -1.708 -6.233 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.058 -3.288 -6.520 1.00 0.00 C ATOM 0 H THR A 10 -6.360 -2.495 -4.609 1.00 0.00 H new ATOM 0 HA THR A 10 -8.777 -1.121 -3.938 1.00 0.00 H new ATOM 0 HB THR A 10 -7.859 -1.191 -6.202 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.932 -1.662 -7.210 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.157 -3.198 -7.602 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.016 -3.480 -6.266 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.676 -4.113 -6.167 1.00 0.00 H new ATOM 127 N LEU A 11 -8.526 -4.340 -3.534 1.00 0.00 N ATOM 128 CA LEU A 11 -9.140 -5.537 -2.980 1.00 0.00 C ATOM 129 C LEU A 11 -9.247 -5.430 -1.459 1.00 0.00 C ATOM 130 O LEU A 11 -10.013 -6.158 -0.833 1.00 0.00 O ATOM 131 CB LEU A 11 -8.345 -6.796 -3.364 1.00 0.00 C ATOM 132 CG LEU A 11 -6.963 -6.953 -2.711 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.468 -8.382 -2.865 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.954 -5.987 -3.319 1.00 0.00 C ATOM 0 H LEU A 11 -7.529 -4.437 -3.727 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.142 -5.622 -3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.945 -7.670 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.215 -6.802 -4.446 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.064 -6.720 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.488 -8.480 -2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.169 -9.064 -2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.392 -8.628 -3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.986 -6.121 -2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.859 -6.185 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.295 -4.963 -3.169 1.00 0.00 H new ATOM 146 N GLY A 12 -8.463 -4.526 -0.869 1.00 0.00 N ATOM 147 CA GLY A 12 -8.482 -4.361 0.571 1.00 0.00 C ATOM 148 C GLY A 12 -7.455 -5.237 1.260 1.00 0.00 C ATOM 149 O GLY A 12 -7.740 -5.875 2.273 1.00 0.00 O ATOM 0 H GLY A 12 -7.819 -3.909 -1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.291 -3.317 0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.475 -4.602 0.950 1.00 0.00 H new ATOM 153 N THR A 13 -6.250 -5.262 0.708 1.00 0.00 N ATOM 154 CA THR A 13 -5.157 -6.049 1.258 1.00 0.00 C ATOM 155 C THR A 13 -3.817 -5.473 0.800 1.00 0.00 C ATOM 156 O THR A 13 -3.725 -4.875 -0.270 1.00 0.00 O ATOM 157 CB THR A 13 -5.229 -7.529 0.822 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.589 -7.976 0.779 1.00 0.00 O ATOM 159 CG2 THR A 13 -4.444 -8.418 1.776 1.00 0.00 C ATOM 0 H THR A 13 -6.004 -4.738 -0.132 1.00 0.00 H new ATOM 0 HA THR A 13 -5.246 -6.003 2.343 1.00 0.00 H new ATOM 0 HB THR A 13 -4.791 -7.599 -0.173 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.616 -8.915 0.500 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.511 -9.455 1.446 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.399 -8.108 1.786 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.859 -8.329 2.780 1.00 0.00 H new ATOM 167 N CYS A 14 -2.791 -5.685 1.608 1.00 0.00 N ATOM 168 CA CYS A 14 -1.445 -5.231 1.315 1.00 0.00 C ATOM 169 C CYS A 14 -0.482 -6.301 1.796 1.00 0.00 C ATOM 170 O CYS A 14 -0.598 -6.788 2.922 1.00 0.00 O ATOM 171 CB CYS A 14 -1.133 -3.895 2.006 1.00 0.00 C ATOM 172 SG CYS A 14 -2.192 -2.498 1.494 1.00 0.00 S ATOM 0 H CYS A 14 -2.872 -6.183 2.495 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.345 -5.067 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.229 -4.029 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.093 -3.635 1.809 1.00 0.00 H new ATOM 177 N TYR A 15 0.433 -6.686 0.936 1.00 0.00 N ATOM 178 CA TYR A 15 1.403 -7.725 1.256 1.00 0.00 C ATOM 179 C TYR A 15 2.705 -7.128 1.771 1.00 0.00 C ATOM 180 O TYR A 15 3.483 -7.804 2.447 1.00 0.00 O ATOM 181 CB TYR A 15 1.680 -8.604 0.030 1.00 0.00 C ATOM 182 CG TYR A 15 0.489 -9.415 -0.440 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.668 -8.795 -0.904 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.522 -10.803 -0.419 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.753 -9.536 -1.330 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.560 -11.550 -0.845 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.694 -10.913 -1.299 1.00 0.00 C ATOM 188 OH TYR A 15 -2.772 -11.654 -1.723 1.00 0.00 O ATOM 0 H TYR A 15 0.531 -6.295 -0.001 1.00 0.00 H new ATOM 0 HA TYR A 15 0.974 -8.342 2.045 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.018 -7.969 -0.789 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.499 -9.285 0.264 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.718 -7.717 -0.931 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.408 -11.308 -0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.643 -9.039 -1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.517 -12.629 -0.822 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.567 -12.608 -1.637 1.00 0.00 H new ATOM 198 N THR A 16 2.950 -5.868 1.438 1.00 0.00 N ATOM 199 CA THR A 16 4.166 -5.204 1.858 1.00 0.00 C ATOM 200 C THR A 16 4.177 -4.921 3.358 1.00 0.00 C ATOM 201 O THR A 16 3.133 -4.842 4.008 1.00 0.00 O ATOM 202 CB THR A 16 4.392 -3.914 1.079 1.00 0.00 C ATOM 203 OG1 THR A 16 3.131 -3.381 0.645 1.00 0.00 O ATOM 204 CG2 THR A 16 5.296 -4.157 -0.121 1.00 0.00 C ATOM 0 H THR A 16 2.322 -5.290 0.880 1.00 0.00 H new ATOM 0 HA THR A 16 4.985 -5.890 1.641 1.00 0.00 H new ATOM 0 HB THR A 16 4.882 -3.195 1.735 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.121 -2.411 0.783 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.443 -3.222 -0.661 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.260 -4.534 0.220 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.834 -4.890 -0.783 1.00 0.00 H new ATOM 212 N GLN A 17 5.375 -4.787 3.901 1.00 0.00 N ATOM 213 CA GLN A 17 5.555 -4.539 5.327 1.00 0.00 C ATOM 214 C GLN A 17 5.464 -3.058 5.662 1.00 0.00 C ATOM 215 O GLN A 17 6.074 -2.218 4.997 1.00 0.00 O ATOM 216 CB GLN A 17 6.900 -5.090 5.798 1.00 0.00 C ATOM 217 CG GLN A 17 7.040 -6.593 5.620 1.00 0.00 C ATOM 218 CD GLN A 17 8.398 -7.105 6.058 1.00 0.00 C ATOM 219 OE1 GLN A 17 8.825 -6.881 7.186 1.00 0.00 O ATOM 220 NE2 GLN A 17 9.084 -7.802 5.165 1.00 0.00 N ATOM 0 H GLN A 17 6.246 -4.846 3.373 1.00 0.00 H new ATOM 0 HA GLN A 17 4.747 -5.053 5.848 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.699 -4.592 5.249 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.035 -4.843 6.851 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.263 -7.098 6.194 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.880 -6.848 4.573 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.694 -7.966 4.237 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.003 -8.174 5.405 1.00 0.00 H new ATOM 229 N GLY A 18 4.698 -2.750 6.704 1.00 0.00 N ATOM 230 CA GLY A 18 4.523 -1.374 7.140 1.00 0.00 C ATOM 231 C GLY A 18 3.595 -0.590 6.233 1.00 0.00 C ATOM 232 O GLY A 18 3.247 0.556 6.519 1.00 0.00 O ATOM 0 H GLY A 18 4.189 -3.437 7.261 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.126 -1.366 8.155 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.494 -0.881 7.174 1.00 0.00 H new ATOM 236 N CYS A 19 3.212 -1.210 5.132 1.00 0.00 N ATOM 237 CA CYS A 19 2.337 -0.593 4.158 1.00 0.00 C ATOM 238 C CYS A 19 0.886 -0.638 4.618 1.00 0.00 C ATOM 239 O CYS A 19 0.398 -1.664 5.091 1.00 0.00 O ATOM 240 CB CYS A 19 2.538 -1.284 2.811 1.00 0.00 C ATOM 241 SG CYS A 19 4.185 -0.948 2.101 1.00 0.00 S ATOM 0 H CYS A 19 3.501 -2.158 4.889 1.00 0.00 H new ATOM 0 HA CYS A 19 2.589 0.462 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.410 -2.359 2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.769 -0.949 2.115 1.00 0.00 H new ATOM 246 N THR A 20 0.212 0.494 4.495 1.00 0.00 N ATOM 247 CA THR A 20 -1.172 0.619 4.907 1.00 0.00 C ATOM 248 C THR A 20 -2.079 0.733 3.696 1.00 0.00 C ATOM 249 O THR A 20 -1.676 1.267 2.659 1.00 0.00 O ATOM 250 CB THR A 20 -1.374 1.841 5.826 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.790 3.008 5.233 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.755 1.599 7.195 1.00 0.00 C ATOM 0 H THR A 20 0.610 1.349 4.107 1.00 0.00 H new ATOM 0 HA THR A 20 -1.432 -0.280 5.467 1.00 0.00 H new ATOM 0 HB THR A 20 -2.446 1.997 5.951 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.112 2.796 4.914 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.911 2.475 7.825 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.224 0.731 7.658 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.314 1.417 7.084 1.00 0.00 H new ATOM 260 N CYS A 21 -3.291 0.216 3.822 1.00 0.00 N ATOM 261 CA CYS A 21 -4.244 0.251 2.730 1.00 0.00 C ATOM 262 C CYS A 21 -4.741 1.668 2.477 1.00 0.00 C ATOM 263 O CYS A 21 -5.390 2.279 3.325 1.00 0.00 O ATOM 264 CB CYS A 21 -5.428 -0.665 3.021 1.00 0.00 C ATOM 265 SG CYS A 21 -6.552 -0.879 1.606 1.00 0.00 S ATOM 0 H CYS A 21 -3.636 -0.232 4.671 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.731 -0.101 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.054 -1.642 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.990 -0.261 3.863 1.00 0.00 H new ATOM 270 N SER A 22 -4.445 2.168 1.296 1.00 0.00 N ATOM 271 CA SER A 22 -4.862 3.490 0.879 1.00 0.00 C ATOM 272 C SER A 22 -5.349 3.404 -0.555 1.00 0.00 C ATOM 273 O SER A 22 -4.589 3.687 -1.483 1.00 0.00 O ATOM 274 CB SER A 22 -3.708 4.482 0.994 1.00 0.00 C ATOM 275 OG SER A 22 -3.230 4.560 2.326 1.00 0.00 O ATOM 0 H SER A 22 -3.904 1.665 0.593 1.00 0.00 H new ATOM 0 HA SER A 22 -5.665 3.845 1.525 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.897 4.179 0.331 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.038 5.467 0.665 1.00 0.00 H new ATOM 0 HG SER A 22 -3.023 5.492 2.545 1.00 0.00 H new ATOM 281 N TRP A 23 -6.596 2.961 -0.715 1.00 0.00 N ATOM 282 CA TRP A 23 -7.213 2.771 -2.028 1.00 0.00 C ATOM 283 C TRP A 23 -6.795 3.854 -3.021 1.00 0.00 C ATOM 284 O TRP A 23 -6.854 5.048 -2.726 1.00 0.00 O ATOM 285 CB TRP A 23 -8.740 2.746 -1.901 1.00 0.00 C ATOM 286 CG TRP A 23 -9.435 2.314 -3.161 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.433 1.065 -3.714 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.217 3.137 -4.035 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.172 1.060 -4.872 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.665 2.318 -5.089 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.586 4.485 -4.025 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.462 2.806 -6.122 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.376 4.967 -5.050 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.808 4.129 -6.086 1.00 0.00 C ATOM 0 H TRP A 23 -7.209 2.723 0.065 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.862 1.813 -2.413 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.019 2.072 -1.091 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.091 3.740 -1.624 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.924 0.206 -3.301 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.328 0.250 -5.472 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.259 5.138 -3.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.795 2.163 -6.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.666 6.007 -5.053 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.427 4.536 -6.872 1.00 0.00 H new ATOM 305 N PRO A 24 -6.345 3.430 -4.209 1.00 0.00 N ATOM 306 CA PRO A 24 -6.266 2.027 -4.580 1.00 0.00 C ATOM 307 C PRO A 24 -4.868 1.413 -4.427 1.00 0.00 C ATOM 308 O PRO A 24 -4.524 0.482 -5.152 1.00 0.00 O ATOM 309 CB PRO A 24 -6.657 2.085 -6.057 1.00 0.00 C ATOM 310 CG PRO A 24 -6.236 3.451 -6.534 1.00 0.00 C ATOM 311 CD PRO A 24 -5.899 4.279 -5.312 1.00 0.00 C ATOM 0 HA PRO A 24 -6.891 1.400 -3.944 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.158 1.300 -6.626 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.730 1.938 -6.185 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.373 3.376 -7.196 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.037 3.920 -7.106 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.832 4.493 -5.251 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.417 5.238 -5.319 1.00 0.00 H new ATOM 319 N ILE A 25 -4.060 1.915 -3.496 1.00 0.00 N ATOM 320 CA ILE A 25 -2.708 1.379 -3.307 1.00 0.00 C ATOM 321 C ILE A 25 -2.380 1.140 -1.835 1.00 0.00 C ATOM 322 O ILE A 25 -3.253 1.183 -0.971 1.00 0.00 O ATOM 323 CB ILE A 25 -1.633 2.328 -3.895 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.570 3.634 -3.085 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.907 2.609 -5.368 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.768 4.733 -3.749 1.00 0.00 C ATOM 0 H ILE A 25 -4.309 2.680 -2.868 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.692 0.426 -3.836 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.662 1.837 -3.825 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.585 3.992 -2.913 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.137 3.422 -2.107 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.140 3.277 -5.760 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.892 1.673 -5.926 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.885 3.078 -5.473 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.772 5.620 -3.115 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.258 4.396 -3.896 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.212 4.975 -4.714 1.00 0.00 H new ATOM 338 N CYS A 26 -1.103 0.909 -1.567 1.00 0.00 N ATOM 339 CA CYS A 26 -0.612 0.687 -0.218 1.00 0.00 C ATOM 340 C CYS A 26 0.569 1.621 0.025 1.00 0.00 C ATOM 341 O CYS A 26 1.394 1.823 -0.869 1.00 0.00 O ATOM 342 CB CYS A 26 -0.185 -0.774 -0.022 1.00 0.00 C ATOM 343 SG CYS A 26 -1.502 -1.993 -0.351 1.00 0.00 S ATOM 0 H CYS A 26 -0.377 0.870 -2.283 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.408 0.895 0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.660 -0.984 -0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.166 -0.903 1.002 1.00 0.00 H new ATOM 348 N LYS A 27 0.640 2.213 1.209 1.00 0.00 N ATOM 349 CA LYS A 27 1.719 3.142 1.524 1.00 0.00 C ATOM 350 C LYS A 27 2.299 2.881 2.905 1.00 0.00 C ATOM 351 O LYS A 27 1.571 2.741 3.885 1.00 0.00 O ATOM 352 CB LYS A 27 1.217 4.589 1.431 1.00 0.00 C ATOM 353 CG LYS A 27 0.092 4.917 2.401 1.00 0.00 C ATOM 354 CD LYS A 27 -0.369 6.360 2.266 1.00 0.00 C ATOM 355 CE LYS A 27 -0.940 6.639 0.885 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.543 7.996 0.800 1.00 0.00 N ATOM 0 H LYS A 27 -0.031 2.069 1.963 1.00 0.00 H new ATOM 0 HA LYS A 27 2.512 2.987 0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.052 5.265 1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.873 4.779 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.750 4.248 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.429 4.737 3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.124 6.573 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.470 7.030 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.150 6.545 0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.695 5.890 0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.921 8.148 -0.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.313 8.078 1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.817 8.712 1.003 1.00 0.00 H new ATOM 370 N ARG A 28 3.615 2.850 2.983 1.00 0.00 N ATOM 371 CA ARG A 28 4.293 2.644 4.246 1.00 0.00 C ATOM 372 C ARG A 28 4.811 3.983 4.729 1.00 0.00 C ATOM 373 O ARG A 28 5.398 4.735 3.957 1.00 0.00 O ATOM 374 CB ARG A 28 5.421 1.616 4.111 1.00 0.00 C ATOM 375 CG ARG A 28 6.410 1.905 2.993 1.00 0.00 C ATOM 376 CD ARG A 28 7.768 2.281 3.553 1.00 0.00 C ATOM 377 NE ARG A 28 8.360 1.192 4.331 1.00 0.00 N ATOM 378 CZ ARG A 28 9.371 1.353 5.182 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.816 2.574 5.462 1.00 0.00 N ATOM 380 NH2 ARG A 28 9.910 0.297 5.786 1.00 0.00 N ATOM 0 H ARG A 28 4.237 2.965 2.183 1.00 0.00 H new ATOM 0 HA ARG A 28 3.596 2.238 4.979 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.964 1.566 5.055 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.981 0.633 3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.507 1.028 2.353 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.033 2.715 2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.437 2.547 2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.668 3.165 4.183 1.00 0.00 H new ATOM 0 HE ARG A 28 7.975 0.255 4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.383 3.387 5.025 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.591 2.697 6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.549 -0.638 5.597 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.685 0.422 6.438 1.00 0.00 H new ATOM 394 N ASN A 29 4.518 4.291 5.990 1.00 0.00 N ATOM 395 CA ASN A 29 4.872 5.575 6.617 1.00 0.00 C ATOM 396 C ASN A 29 4.449 6.755 5.733 1.00 0.00 C ATOM 397 O ASN A 29 5.094 7.803 5.710 1.00 0.00 O ATOM 398 CB ASN A 29 6.365 5.676 7.029 1.00 0.00 C ATOM 399 CG ASN A 29 7.366 5.684 5.880 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.803 4.636 5.409 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.742 6.870 5.428 1.00 0.00 N ATOM 0 H ASN A 29 4.024 3.655 6.616 1.00 0.00 H new ATOM 0 HA ASN A 29 4.308 5.623 7.549 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.502 6.586 7.612 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.600 4.838 7.686 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.415 6.935 4.665 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.358 7.719 5.843 1.00 0.00 H new