USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 Single : A 1 GLY N :NH3+ -143:sc= 0.00802 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -51:sc= 0.00374 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.416 USER MOD Single : A 18 SER OG : rot 23:sc= 0.446 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -175:sc= 0.295 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.759 12.216 1.710 1.00 0.00 N ATOM 2 CA GLY A 1 -3.677 12.038 3.189 1.00 0.00 C ATOM 3 C GLY A 1 -2.495 11.127 3.536 1.00 0.00 C ATOM 4 O GLY A 1 -1.423 11.244 2.970 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.052 13.190 1.493 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.827 12.032 1.286 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.455 11.550 1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.557 13.006 3.675 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.604 11.605 3.565 1.00 0.00 H new ATOM 10 N CYS A 2 -2.682 10.221 4.466 1.00 0.00 N ATOM 11 CA CYS A 2 -1.573 9.299 4.857 1.00 0.00 C ATOM 12 C CYS A 2 -2.109 7.879 5.070 1.00 0.00 C ATOM 13 O CYS A 2 -2.674 7.565 6.103 1.00 0.00 O ATOM 14 CB CYS A 2 -1.021 9.871 6.167 1.00 0.00 C ATOM 15 SG CYS A 2 0.510 10.778 5.834 1.00 0.00 S ATOM 0 H CYS A 2 -3.557 10.081 4.971 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.804 9.232 4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.756 10.533 6.625 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.832 9.065 6.876 1.00 0.00 H new ATOM 20 N GLY A 3 -1.934 7.019 4.097 1.00 0.00 N ATOM 21 CA GLY A 3 -2.426 5.614 4.229 1.00 0.00 C ATOM 22 C GLY A 3 -1.231 4.660 4.298 1.00 0.00 C ATOM 23 O GLY A 3 -0.296 4.768 3.529 1.00 0.00 O ATOM 0 H GLY A 3 -1.470 7.231 3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.037 5.514 5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.061 5.358 3.381 1.00 0.00 H new ATOM 27 N GLY A 4 -1.255 3.728 5.217 1.00 0.00 N ATOM 28 CA GLY A 4 -0.119 2.765 5.339 1.00 0.00 C ATOM 29 C GLY A 4 -0.506 1.624 6.283 1.00 0.00 C ATOM 30 O GLY A 4 -1.362 1.777 7.135 1.00 0.00 O ATOM 0 H GLY A 4 -2.012 3.593 5.888 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.139 2.366 4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.766 3.278 5.717 1.00 0.00 H new ATOM 34 N LEU A 5 0.128 0.483 6.136 1.00 0.00 N ATOM 35 CA LEU A 5 -0.176 -0.692 7.015 1.00 0.00 C ATOM 36 C LEU A 5 -1.658 -1.091 6.909 1.00 0.00 C ATOM 37 O LEU A 5 -2.502 -0.586 7.627 1.00 0.00 O ATOM 38 CB LEU A 5 0.175 -0.238 8.441 1.00 0.00 C ATOM 39 CG LEU A 5 1.281 -1.131 9.018 1.00 0.00 C ATOM 40 CD1 LEU A 5 0.812 -2.590 9.034 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.545 -1.006 8.159 1.00 0.00 C ATOM 0 H LEU A 5 0.851 0.315 5.436 1.00 0.00 H new ATOM 0 HA LEU A 5 0.396 -1.573 6.723 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.504 0.801 8.430 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.710 -0.286 9.075 1.00 0.00 H new ATOM 0 HG LEU A 5 1.504 -0.814 10.037 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.600 -3.221 9.444 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.082 -2.678 9.652 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.584 -2.910 8.017 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.329 -1.641 8.571 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.324 -1.318 7.138 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.882 0.031 8.156 1.00 0.00 H new ATOM 53 N MET A 6 -1.969 -1.993 6.006 1.00 0.00 N ATOM 54 CA MET A 6 -3.384 -2.452 5.814 1.00 0.00 C ATOM 55 C MET A 6 -4.306 -1.257 5.535 1.00 0.00 C ATOM 56 O MET A 6 -5.451 -1.232 5.945 1.00 0.00 O ATOM 57 CB MET A 6 -3.772 -3.156 7.119 1.00 0.00 C ATOM 58 CG MET A 6 -3.172 -4.563 7.133 1.00 0.00 C ATOM 59 SD MET A 6 -2.748 -5.023 8.831 1.00 0.00 S ATOM 60 CE MET A 6 -2.027 -6.637 8.447 1.00 0.00 C ATOM 0 H MET A 6 -1.292 -2.437 5.385 1.00 0.00 H new ATOM 0 HA MET A 6 -3.480 -3.122 4.959 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.410 -2.586 7.975 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.857 -3.210 7.208 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.884 -5.277 6.719 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.283 -4.597 6.503 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.689 -7.113 9.368 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.777 -7.266 7.967 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.179 -6.506 7.774 1.00 0.00 H new ATOM 70 N ALA A 7 -3.810 -0.271 4.829 1.00 0.00 N ATOM 71 CA ALA A 7 -4.651 0.923 4.509 1.00 0.00 C ATOM 72 C ALA A 7 -5.463 0.657 3.236 1.00 0.00 C ATOM 73 O ALA A 7 -4.991 0.865 2.135 1.00 0.00 O ATOM 74 CB ALA A 7 -3.659 2.070 4.294 1.00 0.00 C ATOM 0 H ALA A 7 -2.859 -0.242 4.461 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.363 1.157 5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.205 2.983 4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.077 2.223 5.203 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.988 1.822 3.471 1.00 0.00 H new ATOM 80 N GLY A 8 -6.680 0.188 3.383 1.00 0.00 N ATOM 81 CA GLY A 8 -7.532 -0.105 2.190 1.00 0.00 C ATOM 82 C GLY A 8 -7.683 1.155 1.334 1.00 0.00 C ATOM 83 O GLY A 8 -8.386 2.080 1.696 1.00 0.00 O ATOM 0 H GLY A 8 -7.120 -0.005 4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.084 -0.904 1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.513 -0.457 2.510 1.00 0.00 H new ATOM 87 N CYS A 9 -7.023 1.196 0.202 1.00 0.00 N ATOM 88 CA CYS A 9 -7.118 2.395 -0.687 1.00 0.00 C ATOM 89 C CYS A 9 -7.810 2.038 -2.011 1.00 0.00 C ATOM 90 O CYS A 9 -8.566 2.826 -2.546 1.00 0.00 O ATOM 91 CB CYS A 9 -5.668 2.835 -0.925 1.00 0.00 C ATOM 92 SG CYS A 9 -4.762 1.542 -1.812 1.00 0.00 S ATOM 0 H CYS A 9 -6.421 0.449 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.712 3.190 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.651 3.761 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.182 3.042 0.028 1.00 0.00 H new ATOM 97 N ASP A 10 -7.556 0.858 -2.534 1.00 0.00 N ATOM 98 CA ASP A 10 -8.190 0.424 -3.822 1.00 0.00 C ATOM 99 C ASP A 10 -7.752 1.334 -4.979 1.00 0.00 C ATOM 100 O ASP A 10 -8.306 2.395 -5.196 1.00 0.00 O ATOM 101 CB ASP A 10 -9.703 0.526 -3.587 1.00 0.00 C ATOM 102 CG ASP A 10 -10.423 -0.571 -4.374 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.480 -0.463 -5.589 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.906 -1.500 -3.749 1.00 0.00 O ATOM 0 H ASP A 10 -6.929 0.170 -2.117 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.893 -0.588 -4.098 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.923 0.428 -2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.064 1.506 -3.898 1.00 0.00 H new ATOM 109 N GLY A 11 -6.756 0.921 -5.724 1.00 0.00 N ATOM 110 CA GLY A 11 -6.275 1.748 -6.864 1.00 0.00 C ATOM 111 C GLY A 11 -4.813 1.403 -7.152 1.00 0.00 C ATOM 112 O GLY A 11 -3.947 1.598 -6.319 1.00 0.00 O ATOM 0 H GLY A 11 -6.256 0.042 -5.588 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.886 1.562 -7.747 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.371 2.807 -6.627 1.00 0.00 H new ATOM 116 N LYS A 12 -4.534 0.895 -8.327 1.00 0.00 N ATOM 117 CA LYS A 12 -3.122 0.536 -8.681 1.00 0.00 C ATOM 118 C LYS A 12 -2.228 1.787 -8.692 1.00 0.00 C ATOM 119 O LYS A 12 -1.016 1.690 -8.638 1.00 0.00 O ATOM 120 CB LYS A 12 -3.199 -0.083 -10.082 1.00 0.00 C ATOM 121 CG LYS A 12 -3.516 1.000 -11.121 1.00 0.00 C ATOM 122 CD LYS A 12 -4.373 0.405 -12.240 1.00 0.00 C ATOM 123 CE LYS A 12 -5.198 1.515 -12.901 1.00 0.00 C ATOM 124 NZ LYS A 12 -6.432 1.632 -12.072 1.00 0.00 N ATOM 0 H LYS A 12 -5.222 0.713 -9.058 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.687 -0.152 -7.956 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.253 -0.567 -10.327 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.968 -0.856 -10.105 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.043 1.829 -10.648 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.591 1.404 -11.533 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.737 -0.079 -12.981 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.034 -0.362 -11.837 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.647 2.455 -12.922 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.440 1.264 -13.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.045 2.374 -12.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.940 0.725 -12.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.172 1.879 -11.096 1.00 0.00 H new ATOM 138 N SER A 13 -2.818 2.959 -8.758 1.00 0.00 N ATOM 139 CA SER A 13 -2.010 4.215 -8.770 1.00 0.00 C ATOM 140 C SER A 13 -2.375 5.097 -7.567 1.00 0.00 C ATOM 141 O SER A 13 -2.252 6.307 -7.618 1.00 0.00 O ATOM 142 CB SER A 13 -2.383 4.908 -10.083 1.00 0.00 C ATOM 143 OG SER A 13 -1.340 5.800 -10.456 1.00 0.00 O ATOM 0 H SER A 13 -3.828 3.096 -8.804 1.00 0.00 H new ATOM 0 HA SER A 13 -0.940 4.020 -8.701 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.541 4.167 -10.867 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.319 5.453 -9.967 1.00 0.00 H new ATOM 0 HG SER A 13 -1.126 6.387 -9.701 1.00 0.00 H new ATOM 149 N THR A 14 -2.818 4.501 -6.483 1.00 0.00 N ATOM 150 CA THR A 14 -3.182 5.310 -5.280 1.00 0.00 C ATOM 151 C THR A 14 -1.925 5.616 -4.458 1.00 0.00 C ATOM 152 O THR A 14 -1.123 4.741 -4.185 1.00 0.00 O ATOM 153 CB THR A 14 -4.163 4.439 -4.480 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.406 4.380 -5.168 1.00 0.00 O ATOM 155 CG2 THR A 14 -4.377 5.047 -3.091 1.00 0.00 C ATOM 0 H THR A 14 -2.942 3.494 -6.382 1.00 0.00 H new ATOM 0 HA THR A 14 -3.630 6.267 -5.546 1.00 0.00 H new ATOM 0 HB THR A 14 -3.754 3.434 -4.374 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.034 3.824 -4.662 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.073 4.427 -2.526 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.424 5.095 -2.564 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.786 6.052 -3.193 1.00 0.00 H new ATOM 163 N PHE A 15 -1.749 6.853 -4.063 1.00 0.00 N ATOM 164 CA PHE A 15 -0.544 7.221 -3.258 1.00 0.00 C ATOM 165 C PHE A 15 -0.803 6.981 -1.766 1.00 0.00 C ATOM 166 O PHE A 15 -1.935 6.889 -1.328 1.00 0.00 O ATOM 167 CB PHE A 15 -0.313 8.711 -3.532 1.00 0.00 C ATOM 168 CG PHE A 15 1.155 9.035 -3.360 1.00 0.00 C ATOM 169 CD1 PHE A 15 2.113 8.395 -4.157 1.00 0.00 C ATOM 170 CD2 PHE A 15 1.557 9.976 -2.403 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.470 8.694 -3.997 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.916 10.275 -2.243 1.00 0.00 C ATOM 173 CZ PHE A 15 3.872 9.633 -3.041 1.00 0.00 C ATOM 0 H PHE A 15 -2.387 7.623 -4.263 1.00 0.00 H new ATOM 0 HA PHE A 15 0.325 6.621 -3.528 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.635 8.960 -4.543 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.912 9.314 -2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.804 7.670 -4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.819 10.471 -1.789 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.208 8.200 -4.612 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.227 11.000 -1.505 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.920 9.863 -2.918 1.00 0.00 H new ATOM 183 N CYS A 16 0.244 6.876 -0.986 1.00 0.00 N ATOM 184 CA CYS A 16 0.078 6.636 0.479 1.00 0.00 C ATOM 185 C CYS A 16 0.812 7.717 1.288 1.00 0.00 C ATOM 186 O CYS A 16 1.175 8.755 0.762 1.00 0.00 O ATOM 187 CB CYS A 16 0.690 5.253 0.713 1.00 0.00 C ATOM 188 SG CYS A 16 -0.533 3.984 0.292 1.00 0.00 S ATOM 0 H CYS A 16 1.211 6.947 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.964 6.678 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.585 5.130 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.997 5.149 1.754 1.00 0.00 H new ATOM 193 N CYS A 17 1.022 7.489 2.563 1.00 0.00 N ATOM 194 CA CYS A 17 1.719 8.506 3.410 1.00 0.00 C ATOM 195 C CYS A 17 3.227 8.533 3.098 1.00 0.00 C ATOM 196 O CYS A 17 3.675 9.309 2.275 1.00 0.00 O ATOM 197 CB CYS A 17 1.449 8.070 4.857 1.00 0.00 C ATOM 198 SG CYS A 17 1.963 9.382 5.993 1.00 0.00 S ATOM 0 H CYS A 17 0.740 6.640 3.053 1.00 0.00 H new ATOM 0 HA CYS A 17 1.358 9.518 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.389 7.854 4.991 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.992 7.151 5.078 1.00 0.00 H new ATOM 203 N SER A 18 4.009 7.701 3.741 1.00 0.00 N ATOM 204 CA SER A 18 5.482 7.686 3.478 1.00 0.00 C ATOM 205 C SER A 18 6.045 6.285 3.733 1.00 0.00 C ATOM 206 O SER A 18 5.914 5.739 4.813 1.00 0.00 O ATOM 207 CB SER A 18 6.076 8.696 4.464 1.00 0.00 C ATOM 208 OG SER A 18 5.982 10.002 3.912 1.00 0.00 O ATOM 0 H SER A 18 3.690 7.029 4.439 1.00 0.00 H new ATOM 0 HA SER A 18 5.721 7.943 2.446 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.543 8.651 5.414 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.118 8.450 4.671 1.00 0.00 H new ATOM 0 HG SER A 18 5.273 10.021 3.236 1.00 0.00 H new ATOM 214 N GLY A 19 6.666 5.696 2.741 1.00 0.00 N ATOM 215 CA GLY A 19 7.234 4.325 2.911 1.00 0.00 C ATOM 216 C GLY A 19 6.108 3.284 2.852 1.00 0.00 C ATOM 217 O GLY A 19 6.232 2.200 3.387 1.00 0.00 O ATOM 0 H GLY A 19 6.804 6.108 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.967 4.126 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.758 4.254 3.864 1.00 0.00 H new ATOM 221 N TYR A 20 5.012 3.607 2.203 1.00 0.00 N ATOM 222 CA TYR A 20 3.875 2.644 2.102 1.00 0.00 C ATOM 223 C TYR A 20 3.418 2.530 0.643 1.00 0.00 C ATOM 224 O TYR A 20 3.364 3.512 -0.075 1.00 0.00 O ATOM 225 CB TYR A 20 2.758 3.244 2.964 1.00 0.00 C ATOM 226 CG TYR A 20 3.102 3.099 4.428 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.292 1.827 4.982 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.225 4.237 5.232 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.608 1.694 6.338 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.541 4.104 6.589 1.00 0.00 C ATOM 231 CZ TYR A 20 3.733 2.833 7.142 1.00 0.00 C ATOM 232 OH TYR A 20 4.045 2.701 8.481 1.00 0.00 O ATOM 0 H TYR A 20 4.859 4.502 1.738 1.00 0.00 H new ATOM 0 HA TYR A 20 4.151 1.644 2.437 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.622 4.297 2.716 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.814 2.742 2.752 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.194 0.948 4.362 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.076 5.218 4.806 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.756 0.713 6.765 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.637 4.983 7.210 1.00 0.00 H new ATOM 0 HH TYR A 20 4.095 3.588 8.894 1.00 0.00 H new ATOM 242 N ASN A 21 3.094 1.342 0.200 1.00 0.00 N ATOM 243 CA ASN A 21 2.645 1.166 -1.214 1.00 0.00 C ATOM 244 C ASN A 21 1.361 0.329 -1.273 1.00 0.00 C ATOM 245 O ASN A 21 1.283 -0.748 -0.711 1.00 0.00 O ATOM 246 CB ASN A 21 3.795 0.436 -1.911 1.00 0.00 C ATOM 247 CG ASN A 21 3.923 0.943 -3.348 1.00 0.00 C ATOM 248 OD1 ASN A 21 4.817 1.707 -3.656 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.061 0.551 -4.248 1.00 0.00 N ATOM 0 H ASN A 21 3.121 0.487 0.756 1.00 0.00 H new ATOM 0 HA ASN A 21 2.418 2.120 -1.691 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.727 0.603 -1.371 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.613 -0.639 -1.908 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.138 0.886 -5.208 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.311 -0.090 -3.990 1.00 0.00 H new ATOM 256 N CYS A 22 0.358 0.822 -1.958 1.00 0.00 N ATOM 257 CA CYS A 22 -0.925 0.065 -2.072 1.00 0.00 C ATOM 258 C CYS A 22 -0.733 -1.160 -2.974 1.00 0.00 C ATOM 259 O CYS A 22 -0.375 -1.039 -4.131 1.00 0.00 O ATOM 260 CB CYS A 22 -1.918 1.048 -2.701 1.00 0.00 C ATOM 261 SG CYS A 22 -2.822 1.913 -1.394 1.00 0.00 S ATOM 0 H CYS A 22 0.374 1.719 -2.444 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.276 -0.300 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.388 1.766 -3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.615 0.514 -3.347 1.00 0.00 H new ATOM 266 N SER A 23 -0.966 -2.339 -2.451 1.00 0.00 N ATOM 267 CA SER A 23 -0.794 -3.574 -3.275 1.00 0.00 C ATOM 268 C SER A 23 -2.045 -3.821 -4.130 1.00 0.00 C ATOM 269 O SER A 23 -3.154 -3.627 -3.670 1.00 0.00 O ATOM 270 CB SER A 23 -0.598 -4.709 -2.267 1.00 0.00 C ATOM 271 OG SER A 23 0.000 -5.820 -2.925 1.00 0.00 O ATOM 0 H SER A 23 -1.268 -2.499 -1.490 1.00 0.00 H new ATOM 0 HA SER A 23 0.049 -3.494 -3.961 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.034 -4.375 -1.444 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.556 -4.999 -1.836 1.00 0.00 H new ATOM 0 HG SER A 23 0.056 -6.577 -2.305 1.00 0.00 H new ATOM 277 N PRO A 24 -1.822 -4.242 -5.352 1.00 0.00 N ATOM 278 CA PRO A 24 -2.947 -4.523 -6.287 1.00 0.00 C ATOM 279 C PRO A 24 -3.670 -5.821 -5.898 1.00 0.00 C ATOM 280 O PRO A 24 -4.851 -5.979 -6.144 1.00 0.00 O ATOM 281 CB PRO A 24 -2.256 -4.681 -7.639 1.00 0.00 C ATOM 282 CG PRO A 24 -0.858 -5.099 -7.313 1.00 0.00 C ATOM 283 CD PRO A 24 -0.516 -4.494 -5.977 1.00 0.00 C ATOM 0 HA PRO A 24 -3.706 -3.741 -6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.758 -5.428 -8.254 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.268 -3.746 -8.200 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.780 -6.186 -7.275 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.164 -4.756 -8.080 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.089 -5.172 -5.376 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.056 -3.573 -6.091 1.00 0.00 H new ATOM 291 N THR A 25 -2.965 -6.749 -5.299 1.00 0.00 N ATOM 292 CA THR A 25 -3.599 -8.041 -4.895 1.00 0.00 C ATOM 293 C THR A 25 -4.252 -7.909 -3.513 1.00 0.00 C ATOM 294 O THR A 25 -5.256 -8.537 -3.233 1.00 0.00 O ATOM 295 CB THR A 25 -2.443 -9.050 -4.855 1.00 0.00 C ATOM 296 OG1 THR A 25 -1.859 -9.151 -6.148 1.00 0.00 O ATOM 297 CG2 THR A 25 -2.963 -10.423 -4.424 1.00 0.00 C ATOM 0 H THR A 25 -1.974 -6.666 -5.072 1.00 0.00 H new ATOM 0 HA THR A 25 -4.387 -8.348 -5.583 1.00 0.00 H new ATOM 0 HB THR A 25 -1.695 -8.709 -4.139 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.120 -9.794 -6.124 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.137 -11.133 -4.398 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.409 -10.348 -3.432 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.715 -10.767 -5.134 1.00 0.00 H new ATOM 305 N TRP A 26 -3.690 -7.101 -2.650 1.00 0.00 N ATOM 306 CA TRP A 26 -4.274 -6.929 -1.281 1.00 0.00 C ATOM 307 C TRP A 26 -5.236 -5.735 -1.248 1.00 0.00 C ATOM 308 O TRP A 26 -6.114 -5.669 -0.409 1.00 0.00 O ATOM 309 CB TRP A 26 -3.081 -6.672 -0.355 1.00 0.00 C ATOM 310 CG TRP A 26 -2.067 -7.767 -0.490 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.324 -9.026 -0.919 1.00 0.00 C ATOM 312 CD2 TRP A 26 -0.641 -7.720 -0.200 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.148 -9.748 -0.916 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.082 -8.988 -0.478 1.00 0.00 C ATOM 315 CE3 TRP A 26 0.215 -6.708 0.274 1.00 0.00 C ATOM 316 CZ2 TRP A 26 1.275 -9.246 -0.297 1.00 0.00 C ATOM 317 CZ3 TRP A 26 1.583 -6.964 0.459 1.00 0.00 C ATOM 318 CH2 TRP A 26 2.111 -8.231 0.174 1.00 0.00 C ATOM 0 H TRP A 26 -2.851 -6.551 -2.833 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.845 -7.806 -0.977 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.624 -5.713 -0.599 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.422 -6.609 0.678 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.292 -9.403 -1.215 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.075 -10.724 -1.202 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.183 -5.729 0.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.677 -10.223 -0.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.232 -6.181 0.823 1.00 0.00 H new ATOM 0 HH2 TRP A 26 3.164 -8.422 0.319 1.00 0.00 H new ATOM 329 N LYS A 27 -5.066 -4.792 -2.152 1.00 0.00 N ATOM 330 CA LYS A 27 -5.954 -3.584 -2.204 1.00 0.00 C ATOM 331 C LYS A 27 -5.675 -2.613 -1.041 1.00 0.00 C ATOM 332 O LYS A 27 -6.320 -1.587 -0.929 1.00 0.00 O ATOM 333 CB LYS A 27 -7.390 -4.117 -2.139 1.00 0.00 C ATOM 334 CG LYS A 27 -8.308 -3.220 -2.971 1.00 0.00 C ATOM 335 CD LYS A 27 -7.955 -3.361 -4.455 1.00 0.00 C ATOM 336 CE LYS A 27 -9.174 -3.876 -5.226 1.00 0.00 C ATOM 337 NZ LYS A 27 -8.616 -4.734 -6.311 1.00 0.00 N ATOM 0 H LYS A 27 -4.338 -4.811 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.775 -3.012 -3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.426 -5.140 -2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.732 -4.145 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.350 -3.496 -2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.200 -2.182 -2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.638 -2.399 -4.857 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.118 -4.049 -4.576 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.839 -4.445 -4.577 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.758 -3.052 -5.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.394 -5.122 -6.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.993 -4.164 -6.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.072 -5.514 -5.891 1.00 0.00 H new ATOM 351 N TRP A 28 -4.716 -2.905 -0.189 1.00 0.00 N ATOM 352 CA TRP A 28 -4.410 -1.966 0.934 1.00 0.00 C ATOM 353 C TRP A 28 -2.944 -1.521 0.861 1.00 0.00 C ATOM 354 O TRP A 28 -2.156 -2.072 0.114 1.00 0.00 O ATOM 355 CB TRP A 28 -4.715 -2.729 2.239 1.00 0.00 C ATOM 356 CG TRP A 28 -3.806 -3.912 2.424 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.454 -3.867 2.467 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.171 -5.309 2.622 1.00 0.00 C ATOM 359 NE1 TRP A 28 -1.969 -5.147 2.663 1.00 0.00 N ATOM 360 CE2 TRP A 28 -2.988 -6.069 2.767 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.403 -5.984 2.683 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.024 -7.449 2.967 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.444 -7.374 2.885 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.255 -8.104 3.026 1.00 0.00 C ATOM 0 H TRP A 28 -4.139 -3.745 -0.225 1.00 0.00 H new ATOM 0 HA TRP A 28 -5.013 -1.059 0.882 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.608 -2.053 3.088 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.752 -3.066 2.228 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.852 -2.976 2.365 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.978 -5.380 2.723 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.324 -5.430 2.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.106 -8.007 3.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.396 -7.882 2.932 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.292 -9.172 3.180 1.00 0.00 H new ATOM 375 N CYS A 29 -2.579 -0.522 1.621 1.00 0.00 N ATOM 376 CA CYS A 29 -1.171 -0.025 1.588 1.00 0.00 C ATOM 377 C CYS A 29 -0.337 -0.678 2.693 1.00 0.00 C ATOM 378 O CYS A 29 -0.816 -0.926 3.782 1.00 0.00 O ATOM 379 CB CYS A 29 -1.275 1.482 1.817 1.00 0.00 C ATOM 380 SG CYS A 29 0.187 2.297 1.134 1.00 0.00 S ATOM 0 H CYS A 29 -3.197 -0.027 2.265 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.679 -0.264 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.176 1.871 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.358 1.694 2.883 1.00 0.00 H new ATOM 385 N VAL A 30 0.911 -0.947 2.410 1.00 0.00 N ATOM 386 CA VAL A 30 1.817 -1.575 3.426 1.00 0.00 C ATOM 387 C VAL A 30 3.253 -1.099 3.195 1.00 0.00 C ATOM 388 O VAL A 30 3.558 -0.516 2.173 1.00 0.00 O ATOM 389 CB VAL A 30 1.724 -3.095 3.211 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.511 -3.648 3.958 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.597 -3.418 1.716 1.00 0.00 C ATOM 0 H VAL A 30 1.349 -0.757 1.509 1.00 0.00 H new ATOM 0 HA VAL A 30 1.530 -1.304 4.442 1.00 0.00 H new ATOM 0 HB VAL A 30 2.633 -3.558 3.596 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.448 -4.725 3.803 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.614 -3.440 5.023 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.395 -3.174 3.581 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.532 -4.498 1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.698 -2.948 1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.470 -3.038 1.186 1.00 0.00 H new ATOM 401 N TYR A 31 4.136 -1.343 4.133 1.00 0.00 N ATOM 402 CA TYR A 31 5.559 -0.901 3.962 1.00 0.00 C ATOM 403 C TYR A 31 6.094 -1.341 2.589 1.00 0.00 C ATOM 404 O TYR A 31 5.893 -2.462 2.162 1.00 0.00 O ATOM 405 CB TYR A 31 6.355 -1.560 5.106 1.00 0.00 C ATOM 406 CG TYR A 31 6.129 -3.060 5.134 1.00 0.00 C ATOM 407 CD1 TYR A 31 6.887 -3.902 4.311 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.163 -3.607 5.990 1.00 0.00 C ATOM 409 CE1 TYR A 31 6.679 -5.286 4.341 1.00 0.00 C ATOM 410 CE2 TYR A 31 4.955 -4.990 6.020 1.00 0.00 C ATOM 411 CZ TYR A 31 5.712 -5.830 5.195 1.00 0.00 C ATOM 412 OH TYR A 31 5.505 -7.194 5.225 1.00 0.00 O ATOM 0 H TYR A 31 3.935 -1.828 5.008 1.00 0.00 H new ATOM 0 HA TYR A 31 5.650 0.184 4.002 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.418 -1.351 4.981 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.055 -1.126 6.060 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.633 -3.483 3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.579 -2.960 6.627 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.264 -5.934 3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.210 -5.410 6.680 1.00 0.00 H new ATOM 0 HH TYR A 31 4.800 -7.404 5.872 1.00 0.00 H new ATOM 422 N ALA A 32 6.760 -0.454 1.890 1.00 0.00 N ATOM 423 CA ALA A 32 7.295 -0.811 0.539 1.00 0.00 C ATOM 424 C ALA A 32 8.640 -1.539 0.666 1.00 0.00 C ATOM 425 O ALA A 32 9.283 -1.503 1.699 1.00 0.00 O ATOM 426 CB ALA A 32 7.474 0.524 -0.190 1.00 0.00 C ATOM 0 H ALA A 32 6.956 0.499 2.196 1.00 0.00 H new ATOM 0 HA ALA A 32 6.625 -1.482 0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.865 0.342 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.512 1.031 -0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.173 1.150 0.364 1.00 0.00 H new ATOM 432 N ARG A 33 9.064 -2.198 -0.384 1.00 0.00 N ATOM 433 CA ARG A 33 10.363 -2.933 -0.348 1.00 0.00 C ATOM 434 C ARG A 33 11.271 -2.455 -1.493 1.00 0.00 C ATOM 435 O ARG A 33 10.821 -2.315 -2.615 1.00 0.00 O ATOM 436 CB ARG A 33 9.989 -4.407 -0.541 1.00 0.00 C ATOM 437 CG ARG A 33 10.839 -5.285 0.383 1.00 0.00 C ATOM 438 CD ARG A 33 9.944 -6.319 1.072 1.00 0.00 C ATOM 439 NE ARG A 33 9.339 -5.599 2.229 1.00 0.00 N ATOM 440 CZ ARG A 33 9.957 -5.571 3.381 1.00 0.00 C ATOM 441 NH1 ARG A 33 10.164 -6.682 4.041 1.00 0.00 N ATOM 442 NH2 ARG A 33 10.366 -4.431 3.874 1.00 0.00 N ATOM 0 H ARG A 33 8.561 -2.258 -1.270 1.00 0.00 H new ATOM 0 HA ARG A 33 10.907 -2.768 0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.931 -4.554 -0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.146 -4.698 -1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.618 -5.787 -0.191 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.340 -4.668 1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.176 -6.690 0.393 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.521 -7.182 1.403 1.00 0.00 H new ATOM 0 HE ARG A 33 8.441 -5.127 2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.843 -7.571 3.657 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.646 -6.659 4.940 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.203 -3.565 3.360 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.848 -4.408 4.773 1.00 0.00 H new ATOM 456 N PRO A 34 12.522 -2.218 -1.172 1.00 0.00 N ATOM 457 CA PRO A 34 13.497 -1.750 -2.195 1.00 0.00 C ATOM 458 C PRO A 34 13.837 -2.881 -3.177 1.00 0.00 C ATOM 459 O PRO A 34 13.742 -2.648 -4.371 1.00 0.00 O ATOM 460 CB PRO A 34 14.719 -1.349 -1.370 1.00 0.00 C ATOM 461 CG PRO A 34 14.613 -2.147 -0.110 1.00 0.00 C ATOM 462 CD PRO A 34 13.144 -2.358 0.152 1.00 0.00 C ATOM 463 OXT PRO A 34 14.185 -3.961 -2.720 1.00 0.00 O ATOM 0 HA PRO A 34 13.117 -0.931 -2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 34 15.644 -1.571 -1.901 1.00 0.00 H new ATOM 0 HB3 PRO A 34 14.721 -0.279 -1.161 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.128 -3.102 -0.213 1.00 0.00 H new ATOM 0 HG3 PRO A 34 15.082 -1.620 0.721 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.952 -3.342 0.581 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.755 -1.622 0.856 1.00 0.00 H new TER 471 PRO A 34