USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 27 MET CE :methyl -175:sc= 0 (180deg=-0.0169) USER MOD Set 1.2: A 28 ASN : amide:sc= -0.543! C(o=-0.54!,f=-7.1!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 2.19 (180deg=2.19) USER MOD Single : A 19 GLN : amide:sc= 0.223 K(o=0.22,f=-3.6!) USER MOD Single : A 22 LYS NZ :NH3+ 147:sc= 0.821 (180deg=0.281) USER MOD Single : A 23 ASN : amide:sc= -0.0093 K(o=-0.0093,f=-0.85) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 175:sc= 0.779 (180deg=0.767) USER MOD Single : A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.680 -4.685 5.293 1.00 0.00 N ATOM 24 CA ALA A 3 -3.953 -4.426 5.990 1.00 0.00 C ATOM 25 C ALA A 3 -4.541 -3.003 5.896 1.00 0.00 C ATOM 26 O ALA A 3 -5.483 -2.648 6.616 1.00 0.00 O ATOM 27 CB ALA A 3 -3.631 -4.679 7.461 1.00 0.00 C ATOM 0 HA ALA A 3 -4.708 -5.059 5.522 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.524 -4.510 8.063 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.297 -5.709 7.588 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.842 -3.999 7.783 1.00 0.00 H new ATOM 33 N ILE A 4 -3.950 -2.152 5.069 1.00 0.00 N ATOM 34 CA ILE A 4 -4.194 -0.719 5.012 1.00 0.00 C ATOM 35 C ILE A 4 -5.511 -0.327 4.338 1.00 0.00 C ATOM 36 O ILE A 4 -6.102 -1.076 3.558 1.00 0.00 O ATOM 37 CB ILE A 4 -3.020 -0.031 4.303 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.792 -0.601 2.890 1.00 0.00 C ATOM 39 CG2 ILE A 4 -1.759 -0.092 5.174 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.098 0.425 2.005 1.00 0.00 C ATOM 0 H ILE A 4 -3.255 -2.457 4.388 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.281 -0.383 6.045 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.271 1.021 4.165 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.187 -1.506 2.950 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.747 -0.884 2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.935 0.400 4.657 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.946 0.413 6.121 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.498 -1.133 5.364 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.945 0.004 1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.717 1.319 1.930 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.134 0.688 2.440 1.00 0.00 H new ATOM 52 N SER A 5 -5.904 0.918 4.575 1.00 0.00 N ATOM 53 CA SER A 5 -7.002 1.583 3.874 1.00 0.00 C ATOM 54 C SER A 5 -6.548 2.025 2.477 1.00 0.00 C ATOM 55 O SER A 5 -5.959 3.094 2.298 1.00 0.00 O ATOM 56 CB SER A 5 -7.510 2.777 4.688 1.00 0.00 C ATOM 57 OG SER A 5 -7.875 2.389 6.005 1.00 0.00 O ATOM 0 H SER A 5 -5.459 1.510 5.276 1.00 0.00 H new ATOM 0 HA SER A 5 -7.825 0.878 3.759 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.736 3.543 4.734 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.370 3.222 4.187 1.00 0.00 H new ATOM 0 HG SER A 5 -8.193 3.172 6.500 1.00 0.00 H new ATOM 63 N CYS A 6 -6.810 1.213 1.451 1.00 0.00 N ATOM 64 CA CYS A 6 -6.538 1.548 0.041 1.00 0.00 C ATOM 65 C CYS A 6 -7.136 2.903 -0.396 1.00 0.00 C ATOM 66 O CYS A 6 -6.508 3.645 -1.152 1.00 0.00 O ATOM 67 CB CYS A 6 -7.132 0.423 -0.806 1.00 0.00 C ATOM 68 SG CYS A 6 -7.134 0.667 -2.602 1.00 0.00 S ATOM 0 H CYS A 6 -7.224 0.289 1.572 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.461 1.644 -0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.583 -0.493 -0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.161 0.262 -0.484 1.00 0.00 H new ATOM 73 N VAL A 7 -8.306 3.260 0.145 1.00 0.00 N ATOM 74 CA VAL A 7 -9.029 4.521 -0.122 1.00 0.00 C ATOM 75 C VAL A 7 -8.354 5.778 0.442 1.00 0.00 C ATOM 76 O VAL A 7 -8.607 6.890 -0.023 1.00 0.00 O ATOM 77 CB VAL A 7 -10.446 4.375 0.462 1.00 0.00 C ATOM 78 CG1 VAL A 7 -10.515 4.415 1.996 1.00 0.00 C ATOM 79 CG2 VAL A 7 -11.417 5.407 -0.116 1.00 0.00 C ATOM 0 H VAL A 7 -8.799 2.660 0.807 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.039 4.671 -1.202 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.750 3.373 0.158 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.551 4.305 2.317 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.919 3.601 2.408 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.124 5.368 2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.404 5.265 0.325 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.059 6.411 0.111 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.481 5.281 -1.197 1.00 0.00 H new ATOM 89 N GLY A 8 -7.490 5.587 1.444 1.00 0.00 N ATOM 90 CA GLY A 8 -6.889 6.599 2.309 1.00 0.00 C ATOM 91 C GLY A 8 -6.490 7.911 1.639 1.00 0.00 C ATOM 92 O GLY A 8 -7.251 8.884 1.673 1.00 0.00 O ATOM 0 H GLY A 8 -7.171 4.649 1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.592 6.824 3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.002 6.169 2.774 1.00 0.00 H new ATOM 96 N SER A 9 -5.300 7.935 1.031 1.00 0.00 N ATOM 97 CA SER A 9 -4.857 9.080 0.218 1.00 0.00 C ATOM 98 C SER A 9 -3.938 8.649 -0.932 1.00 0.00 C ATOM 99 O SER A 9 -4.310 8.862 -2.088 1.00 0.00 O ATOM 100 CB SER A 9 -4.250 10.181 1.102 1.00 0.00 C ATOM 101 OG SER A 9 -4.334 11.421 0.429 1.00 0.00 O ATOM 0 H SER A 9 -4.622 7.174 1.085 1.00 0.00 H new ATOM 0 HA SER A 9 -5.735 9.514 -0.260 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.781 10.234 2.053 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.210 9.948 1.330 1.00 0.00 H new ATOM 0 HG SER A 9 -3.949 12.125 0.991 1.00 0.00 H new ATOM 107 N PRO A 10 -2.788 7.993 -0.676 1.00 0.00 N ATOM 108 CA PRO A 10 -2.015 7.319 -1.721 1.00 0.00 C ATOM 109 C PRO A 10 -2.633 5.945 -2.029 1.00 0.00 C ATOM 110 O PRO A 10 -3.505 5.481 -1.289 1.00 0.00 O ATOM 111 CB PRO A 10 -0.629 7.145 -1.109 1.00 0.00 C ATOM 112 CG PRO A 10 -0.968 6.853 0.352 1.00 0.00 C ATOM 113 CD PRO A 10 -2.130 7.805 0.614 1.00 0.00 C ATOM 0 HA PRO A 10 -1.994 7.879 -2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.077 6.327 -1.572 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.019 8.042 -1.216 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.254 5.812 0.503 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.124 7.051 1.012 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.820 7.388 1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.775 8.755 1.014 1.00 0.00 H new ATOM 121 N GLU A 11 -2.110 5.225 -3.022 1.00 0.00 N ATOM 122 CA GLU A 11 -2.484 3.826 -3.270 1.00 0.00 C ATOM 123 C GLU A 11 -2.013 2.908 -2.118 1.00 0.00 C ATOM 124 O GLU A 11 -2.807 2.539 -1.245 1.00 0.00 O ATOM 125 CB GLU A 11 -1.994 3.324 -4.649 1.00 0.00 C ATOM 126 CG GLU A 11 -2.309 4.237 -5.848 1.00 0.00 C ATOM 127 CD GLU A 11 -1.127 5.141 -6.238 1.00 0.00 C ATOM 128 OE1 GLU A 11 -0.635 5.927 -5.386 1.00 0.00 O ATOM 129 OE2 GLU A 11 -0.684 5.093 -7.409 1.00 0.00 O ATOM 0 H GLU A 11 -1.418 5.590 -3.676 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.573 3.784 -3.298 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.915 3.181 -4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.437 2.346 -4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.587 3.622 -6.704 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.172 4.859 -5.608 1.00 0.00 H new ATOM 136 N CYS A 12 -0.723 2.546 -2.062 1.00 0.00 N ATOM 137 CA CYS A 12 -0.243 1.523 -1.120 1.00 0.00 C ATOM 138 C CYS A 12 1.238 1.598 -0.682 1.00 0.00 C ATOM 139 O CYS A 12 1.447 1.662 0.528 1.00 0.00 O ATOM 140 CB CYS A 12 -0.615 0.139 -1.666 1.00 0.00 C ATOM 141 SG CYS A 12 -0.092 -1.236 -0.614 1.00 0.00 S ATOM 0 H CYS A 12 0.005 2.944 -2.655 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.755 1.732 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.696 0.091 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.168 0.018 -2.653 1.00 0.00 H new ATOM 146 N PRO A 13 2.261 1.633 -1.563 1.00 0.00 N ATOM 147 CA PRO A 13 3.682 1.630 -1.172 1.00 0.00 C ATOM 148 C PRO A 13 4.079 2.616 -0.052 1.00 0.00 C ATOM 149 O PRO A 13 4.760 2.205 0.893 1.00 0.00 O ATOM 150 CB PRO A 13 4.483 1.910 -2.449 1.00 0.00 C ATOM 151 CG PRO A 13 3.519 1.669 -3.606 1.00 0.00 C ATOM 152 CD PRO A 13 2.126 1.562 -3.004 1.00 0.00 C ATOM 0 HA PRO A 13 3.900 0.657 -0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.858 2.934 -2.459 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.350 1.253 -2.519 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.567 2.486 -4.326 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.779 0.756 -4.142 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.489 2.368 -3.368 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.653 0.625 -3.298 1.00 0.00 H new ATOM 160 N PRO A 14 3.627 3.891 -0.060 1.00 0.00 N ATOM 161 CA PRO A 14 3.965 4.844 1.001 1.00 0.00 C ATOM 162 C PRO A 14 3.115 4.665 2.275 1.00 0.00 C ATOM 163 O PRO A 14 3.440 5.255 3.304 1.00 0.00 O ATOM 164 CB PRO A 14 3.771 6.222 0.363 1.00 0.00 C ATOM 165 CG PRO A 14 2.614 5.983 -0.600 1.00 0.00 C ATOM 166 CD PRO A 14 2.867 4.569 -1.113 1.00 0.00 C ATOM 0 HA PRO A 14 4.985 4.694 1.354 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.530 6.982 1.106 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.668 6.558 -0.157 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.650 6.062 -0.097 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.610 6.710 -1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.928 4.052 -1.312 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.426 4.587 -2.049 1.00 0.00 H new ATOM 174 N LYS A 15 2.039 3.861 2.222 1.00 0.00 N ATOM 175 CA LYS A 15 1.088 3.596 3.323 1.00 0.00 C ATOM 176 C LYS A 15 1.318 2.226 3.999 1.00 0.00 C ATOM 177 O LYS A 15 1.008 2.070 5.177 1.00 0.00 O ATOM 178 CB LYS A 15 -0.351 3.762 2.784 1.00 0.00 C ATOM 179 CG LYS A 15 -1.390 4.007 3.898 1.00 0.00 C ATOM 180 CD LYS A 15 -2.869 4.001 3.465 1.00 0.00 C ATOM 181 CE LYS A 15 -3.188 4.841 2.223 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.597 4.026 1.049 1.00 0.00 N ATOM 0 H LYS A 15 1.795 3.353 1.372 1.00 0.00 H new ATOM 0 HA LYS A 15 1.256 4.323 4.117 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.376 4.596 2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.629 2.868 2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.255 3.245 4.665 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.173 4.969 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.171 2.971 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.476 4.363 4.295 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.986 5.544 2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.311 5.432 1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.798 4.653 0.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.829 3.373 0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.451 3.481 1.285 1.00 0.00 H new ATOM 196 N CYS A 16 1.895 1.247 3.281 1.00 0.00 N ATOM 197 CA CYS A 16 2.099 -0.150 3.727 1.00 0.00 C ATOM 198 C CYS A 16 2.987 -0.268 4.990 1.00 0.00 C ATOM 199 O CYS A 16 2.980 -1.298 5.663 1.00 0.00 O ATOM 200 CB CYS A 16 2.608 -0.993 2.531 1.00 0.00 C ATOM 201 SG CYS A 16 2.649 -2.800 2.788 1.00 0.00 S ATOM 0 H CYS A 16 2.247 1.409 2.337 1.00 0.00 H new ATOM 0 HA CYS A 16 1.140 -0.555 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.976 -0.783 1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.614 -0.659 2.278 1.00 0.00 H new ATOM 206 N ARG A 17 3.740 0.788 5.330 1.00 0.00 N ATOM 207 CA ARG A 17 4.407 0.988 6.622 1.00 0.00 C ATOM 208 C ARG A 17 4.542 2.474 6.951 1.00 0.00 C ATOM 209 O ARG A 17 4.438 3.321 6.061 1.00 0.00 O ATOM 210 CB ARG A 17 5.755 0.267 6.676 1.00 0.00 C ATOM 211 CG ARG A 17 6.856 0.947 5.850 1.00 0.00 C ATOM 212 CD ARG A 17 8.124 0.097 5.763 1.00 0.00 C ATOM 213 NE ARG A 17 8.569 -0.366 7.084 1.00 0.00 N ATOM 214 CZ ARG A 17 9.784 -0.411 7.597 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.841 0.067 7.012 1.00 0.00 N ATOM 216 NH2 ARG A 17 9.941 -0.962 8.759 1.00 0.00 N ATOM 0 H ARG A 17 3.907 1.559 4.683 1.00 0.00 H new ATOM 0 HA ARG A 17 3.777 0.542 7.392 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.080 0.202 7.714 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.624 -0.755 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.484 1.144 4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.098 1.912 6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.940 -0.764 5.120 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.919 0.679 5.296 1.00 0.00 H new ATOM 0 HE ARG A 17 7.827 -0.704 7.697 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.761 0.512 6.098 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.751 -0.002 7.467 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.136 -1.347 9.254 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.869 -1.010 9.179 1.00 0.00 H new ATOM 230 N ALA A 18 4.857 2.780 8.204 1.00 0.00 N ATOM 231 CA ALA A 18 4.873 4.135 8.762 1.00 0.00 C ATOM 232 C ALA A 18 5.874 5.100 8.085 1.00 0.00 C ATOM 233 O ALA A 18 5.678 6.315 8.105 1.00 0.00 O ATOM 234 CB ALA A 18 5.193 3.980 10.246 1.00 0.00 C ATOM 0 H ALA A 18 5.118 2.069 8.887 1.00 0.00 H new ATOM 0 HA ALA A 18 3.902 4.597 8.585 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.218 4.963 10.717 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.426 3.369 10.722 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.164 3.497 10.360 1.00 0.00 H new ATOM 240 N GLN A 19 6.929 4.557 7.478 1.00 0.00 N ATOM 241 CA GLN A 19 7.977 5.271 6.734 1.00 0.00 C ATOM 242 C GLN A 19 7.984 4.985 5.214 1.00 0.00 C ATOM 243 O GLN A 19 8.875 5.432 4.492 1.00 0.00 O ATOM 244 CB GLN A 19 9.328 4.998 7.407 1.00 0.00 C ATOM 245 CG GLN A 19 9.727 3.518 7.425 1.00 0.00 C ATOM 246 CD GLN A 19 9.337 2.767 8.698 1.00 0.00 C ATOM 247 OE1 GLN A 19 8.186 2.395 8.898 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.276 2.491 9.575 1.00 0.00 N ATOM 0 H GLN A 19 7.088 3.550 7.491 1.00 0.00 H new ATOM 0 HA GLN A 19 7.760 6.338 6.782 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.101 5.566 6.890 1.00 0.00 H new ATOM 0 HB3 GLN A 19 9.293 5.367 8.432 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.267 3.021 6.571 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.806 3.445 7.293 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.234 2.800 9.410 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.047 1.968 10.420 1.00 0.00 H new ATOM 257 N GLY A 20 7.001 4.220 4.722 1.00 0.00 N ATOM 258 CA GLY A 20 6.854 3.803 3.321 1.00 0.00 C ATOM 259 C GLY A 20 7.911 2.816 2.809 1.00 0.00 C ATOM 260 O GLY A 20 9.009 2.690 3.360 1.00 0.00 O ATOM 0 H GLY A 20 6.254 3.859 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.870 3.351 3.197 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.878 4.692 2.691 1.00 0.00 H new ATOM 264 N CYS A 21 7.554 2.051 1.776 1.00 0.00 N ATOM 265 CA CYS A 21 8.370 0.955 1.246 1.00 0.00 C ATOM 266 C CYS A 21 8.063 0.616 -0.234 1.00 0.00 C ATOM 267 O CYS A 21 7.584 1.470 -0.992 1.00 0.00 O ATOM 268 CB CYS A 21 8.174 -0.248 2.184 1.00 0.00 C ATOM 269 SG CYS A 21 6.464 -0.812 2.370 1.00 0.00 S ATOM 0 H CYS A 21 6.675 2.177 1.275 1.00 0.00 H new ATOM 0 HA CYS A 21 9.418 1.256 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.775 -1.078 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.563 0.013 3.168 1.00 0.00 H new ATOM 274 N LYS A 22 8.401 -0.617 -0.639 1.00 0.00 N ATOM 275 CA LYS A 22 8.308 -1.206 -1.988 1.00 0.00 C ATOM 276 C LYS A 22 6.871 -1.398 -2.505 1.00 0.00 C ATOM 277 O LYS A 22 5.905 -1.210 -1.766 1.00 0.00 O ATOM 278 CB LYS A 22 9.082 -2.540 -2.011 1.00 0.00 C ATOM 279 CG LYS A 22 10.412 -2.508 -1.241 1.00 0.00 C ATOM 280 CD LYS A 22 11.282 -3.716 -1.585 1.00 0.00 C ATOM 281 CE LYS A 22 12.399 -3.941 -0.564 1.00 0.00 C ATOM 282 NZ LYS A 22 11.909 -4.569 0.688 1.00 0.00 N ATOM 0 H LYS A 22 8.781 -1.290 0.027 1.00 0.00 H new ATOM 0 HA LYS A 22 8.757 -0.488 -2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.450 -3.322 -1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.281 -2.814 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.950 -1.590 -1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.214 -2.493 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.657 -4.607 -1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.720 -3.575 -2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.169 -4.573 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.868 -2.986 -0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.649 -5.186 1.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.674 -3.828 1.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.060 -5.134 0.484 1.00 0.00 H new ATOM 296 N ASN A 23 6.730 -1.796 -3.774 1.00 0.00 N ATOM 297 CA ASN A 23 5.442 -1.793 -4.477 1.00 0.00 C ATOM 298 C ASN A 23 4.371 -2.754 -3.921 1.00 0.00 C ATOM 299 O ASN A 23 4.655 -3.814 -3.351 1.00 0.00 O ATOM 300 CB ASN A 23 5.635 -1.938 -6.002 1.00 0.00 C ATOM 301 CG ASN A 23 5.943 -0.621 -6.708 1.00 0.00 C ATOM 302 OD1 ASN A 23 6.192 0.415 -6.108 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.914 -0.606 -8.019 1.00 0.00 N ATOM 0 H ASN A 23 7.507 -2.130 -4.344 1.00 0.00 H new ATOM 0 HA ASN A 23 5.020 -0.809 -4.274 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.447 -2.640 -6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.732 -2.370 -6.434 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.098 0.261 -8.523 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.708 -1.462 -8.534 1.00 0.00 H new ATOM 310 N GLY A 24 3.111 -2.364 -4.141 1.00 0.00 N ATOM 311 CA GLY A 24 1.905 -3.060 -3.693 1.00 0.00 C ATOM 312 C GLY A 24 0.640 -2.555 -4.394 1.00 0.00 C ATOM 313 O GLY A 24 0.545 -1.376 -4.739 1.00 0.00 O ATOM 0 H GLY A 24 2.897 -1.513 -4.661 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.017 -4.128 -3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.795 -2.932 -2.616 1.00 0.00 H new ATOM 317 N LYS A 25 -0.336 -3.443 -4.607 1.00 0.00 N ATOM 318 CA LYS A 25 -1.526 -3.213 -5.448 1.00 0.00 C ATOM 319 C LYS A 25 -2.826 -3.412 -4.663 1.00 0.00 C ATOM 320 O LYS A 25 -2.876 -4.241 -3.755 1.00 0.00 O ATOM 321 CB LYS A 25 -1.394 -4.146 -6.661 1.00 0.00 C ATOM 322 CG LYS A 25 -2.412 -3.919 -7.781 1.00 0.00 C ATOM 323 CD LYS A 25 -2.303 -4.985 -8.886 1.00 0.00 C ATOM 324 CE LYS A 25 -0.977 -4.991 -9.661 1.00 0.00 C ATOM 325 NZ LYS A 25 -0.826 -3.810 -10.544 1.00 0.00 N ATOM 0 H LYS A 25 -0.324 -4.373 -4.188 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.577 -2.178 -5.787 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.392 -4.034 -7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.483 -5.176 -6.316 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.419 -3.932 -7.363 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.259 -2.931 -8.215 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.447 -5.967 -8.436 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.118 -4.836 -9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.148 -5.020 -8.954 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.916 -5.899 -10.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.085 -3.864 -11.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.600 -3.794 -11.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.856 -2.942 -9.971 1.00 0.00 H new ATOM 339 N CYS A 26 -3.878 -2.654 -4.977 1.00 0.00 N ATOM 340 CA CYS A 26 -5.152 -2.743 -4.260 1.00 0.00 C ATOM 341 C CYS A 26 -6.011 -3.939 -4.718 1.00 0.00 C ATOM 342 O CYS A 26 -6.108 -4.237 -5.917 1.00 0.00 O ATOM 343 CB CYS A 26 -5.879 -1.405 -4.377 1.00 0.00 C ATOM 344 SG CYS A 26 -7.369 -1.206 -3.362 1.00 0.00 S ATOM 0 H CYS A 26 -3.872 -1.966 -5.730 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.953 -2.940 -3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.179 -0.612 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.154 -1.256 -5.421 1.00 0.00 H new ATOM 349 N MET A 27 -6.646 -4.604 -3.747 1.00 0.00 N ATOM 350 CA MET A 27 -7.581 -5.719 -3.934 1.00 0.00 C ATOM 351 C MET A 27 -9.009 -5.147 -4.015 1.00 0.00 C ATOM 352 O MET A 27 -9.367 -4.585 -5.056 1.00 0.00 O ATOM 353 CB MET A 27 -7.307 -6.786 -2.848 1.00 0.00 C ATOM 354 CG MET A 27 -8.040 -8.123 -3.044 1.00 0.00 C ATOM 355 SD MET A 27 -9.656 -8.317 -2.232 1.00 0.00 S ATOM 356 CE MET A 27 -9.137 -8.476 -0.504 1.00 0.00 C ATOM 0 H MET A 27 -6.516 -4.369 -2.763 1.00 0.00 H new ATOM 0 HA MET A 27 -7.445 -6.253 -4.874 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.235 -6.979 -2.814 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.588 -6.375 -1.878 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.180 -8.277 -4.114 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.387 -8.921 -2.690 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.006 -8.691 0.118 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.416 -9.288 -0.414 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.677 -7.544 -0.175 1.00 0.00 H new ATOM 366 N ASN A 28 -9.787 -5.217 -2.931 1.00 0.00 N ATOM 367 CA ASN A 28 -11.075 -4.537 -2.766 1.00 0.00 C ATOM 368 C ASN A 28 -10.855 -3.117 -2.212 1.00 0.00 C ATOM 369 O ASN A 28 -10.761 -2.160 -2.975 1.00 0.00 O ATOM 370 CB ASN A 28 -12.055 -5.430 -1.962 1.00 0.00 C ATOM 371 CG ASN A 28 -11.623 -5.842 -0.558 1.00 0.00 C ATOM 372 OD1 ASN A 28 -10.494 -5.630 -0.132 1.00 0.00 O ATOM 373 ND2 ASN A 28 -12.525 -6.385 0.218 1.00 0.00 N ATOM 0 H ASN A 28 -9.527 -5.769 -2.114 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.565 -4.389 -3.729 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -13.006 -4.903 -1.883 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.239 -6.336 -2.539 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.289 -6.632 1.179 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.465 -6.561 -0.138 1.00 0.00 H new ATOM 380 N ARG A 29 -10.664 -2.997 -0.894 1.00 0.00 N ATOM 381 CA ARG A 29 -10.222 -1.804 -0.158 1.00 0.00 C ATOM 382 C ARG A 29 -8.993 -2.072 0.725 1.00 0.00 C ATOM 383 O ARG A 29 -8.537 -1.180 1.441 1.00 0.00 O ATOM 384 CB ARG A 29 -11.402 -1.202 0.613 1.00 0.00 C ATOM 385 CG ARG A 29 -11.946 -2.104 1.730 1.00 0.00 C ATOM 386 CD ARG A 29 -13.063 -1.401 2.509 1.00 0.00 C ATOM 387 NE ARG A 29 -14.322 -1.353 1.752 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.286 -2.249 1.751 1.00 0.00 C ATOM 389 NH1 ARG A 29 -15.215 -3.386 2.377 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.370 -1.997 1.090 1.00 0.00 N ATOM 0 H ARG A 29 -10.825 -3.786 -0.268 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.883 -1.061 -0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.092 -0.251 1.047 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.207 -0.984 -0.088 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.325 -3.032 1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.138 -2.374 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.228 -1.921 3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.750 -0.386 2.754 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.465 -0.534 1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.377 -3.625 2.907 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.997 -4.039 2.338 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.465 -1.117 0.583 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.129 -2.678 1.076 1.00 0.00 H new ATOM 404 N LYS A 30 -8.442 -3.288 0.662 1.00 0.00 N ATOM 405 CA LYS A 30 -7.149 -3.700 1.239 1.00 0.00 C ATOM 406 C LYS A 30 -6.064 -3.716 0.153 1.00 0.00 C ATOM 407 O LYS A 30 -6.374 -3.610 -1.037 1.00 0.00 O ATOM 408 CB LYS A 30 -7.284 -5.090 1.886 1.00 0.00 C ATOM 409 CG LYS A 30 -8.381 -5.164 2.962 1.00 0.00 C ATOM 410 CD LYS A 30 -8.360 -6.515 3.686 1.00 0.00 C ATOM 411 CE LYS A 30 -7.229 -6.581 4.719 1.00 0.00 C ATOM 412 NZ LYS A 30 -6.980 -7.964 5.176 1.00 0.00 N ATOM 0 H LYS A 30 -8.908 -4.057 0.181 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.857 -2.983 2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.498 -5.824 1.109 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.329 -5.368 2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.240 -4.360 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.357 -5.011 2.501 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.317 -6.678 4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.237 -7.317 2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.317 -6.172 4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.482 -5.956 5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.208 -7.966 5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.843 -8.346 5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.713 -8.555 4.363 1.00 0.00 H new ATOM 426 N CYS A 31 -4.796 -3.858 0.535 1.00 0.00 N ATOM 427 CA CYS A 31 -3.671 -3.976 -0.400 1.00 0.00 C ATOM 428 C CYS A 31 -3.031 -5.382 -0.379 1.00 0.00 C ATOM 429 O CYS A 31 -3.234 -6.162 0.556 1.00 0.00 O ATOM 430 CB CYS A 31 -2.654 -2.860 -0.088 1.00 0.00 C ATOM 431 SG CYS A 31 -1.248 -2.778 -1.241 1.00 0.00 S ATOM 0 H CYS A 31 -4.514 -3.895 1.515 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.038 -3.850 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.172 -1.901 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.271 -3.006 0.922 1.00 0.00 H new ATOM 436 N LYS A 32 -2.254 -5.695 -1.420 1.00 0.00 N ATOM 437 CA LYS A 32 -1.311 -6.805 -1.528 1.00 0.00 C ATOM 438 C LYS A 32 0.066 -6.151 -1.695 1.00 0.00 C ATOM 439 O LYS A 32 0.352 -5.613 -2.764 1.00 0.00 O ATOM 440 CB LYS A 32 -1.715 -7.711 -2.715 1.00 0.00 C ATOM 441 CG LYS A 32 -1.193 -9.153 -2.599 1.00 0.00 C ATOM 442 CD LYS A 32 0.332 -9.346 -2.697 1.00 0.00 C ATOM 443 CE LYS A 32 0.766 -10.435 -1.715 1.00 0.00 C ATOM 444 NZ LYS A 32 2.238 -10.494 -1.555 1.00 0.00 N ATOM 0 H LYS A 32 -2.271 -5.135 -2.272 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.301 -7.458 -0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.802 -7.733 -2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.340 -7.272 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.527 -9.560 -1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.663 -9.749 -3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.611 -9.624 -3.713 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.844 -8.411 -2.471 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.304 -10.251 -0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.402 -11.401 -2.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.480 -11.188 -0.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.674 -10.779 -2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.595 -9.557 -1.279 1.00 0.00 H new ATOM 458 N CYS A 33 0.908 -6.152 -0.659 1.00 0.00 N ATOM 459 CA CYS A 33 2.275 -5.627 -0.763 1.00 0.00 C ATOM 460 C CYS A 33 3.182 -6.731 -1.333 1.00 0.00 C ATOM 461 O CYS A 33 3.255 -7.831 -0.777 1.00 0.00 O ATOM 462 CB CYS A 33 2.734 -5.030 0.582 1.00 0.00 C ATOM 463 SG CYS A 33 1.705 -3.639 1.170 1.00 0.00 S ATOM 0 H CYS A 33 0.668 -6.511 0.265 1.00 0.00 H new ATOM 0 HA CYS A 33 2.328 -4.790 -1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.729 -5.816 1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.765 -4.689 0.483 1.00 0.00 H new ATOM 468 N TYR A 34 3.833 -6.482 -2.471 1.00 0.00 N ATOM 469 CA TYR A 34 4.558 -7.520 -3.225 1.00 0.00 C ATOM 470 C TYR A 34 5.980 -7.756 -2.699 1.00 0.00 C ATOM 471 O TYR A 34 6.438 -8.897 -2.625 1.00 0.00 O ATOM 472 CB TYR A 34 4.578 -7.137 -4.714 1.00 0.00 C ATOM 473 CG TYR A 34 3.250 -7.287 -5.433 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.652 -8.560 -5.538 1.00 0.00 C ATOM 475 CD2 TYR A 34 2.634 -6.180 -6.048 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.428 -8.729 -6.220 1.00 0.00 C ATOM 477 CE2 TYR A 34 1.434 -6.355 -6.759 1.00 0.00 C ATOM 478 CZ TYR A 34 0.809 -7.617 -6.831 1.00 0.00 C ATOM 479 OH TYR A 34 -0.376 -7.746 -7.489 1.00 0.00 O ATOM 0 H TYR A 34 3.876 -5.558 -2.900 1.00 0.00 H new ATOM 0 HA TYR A 34 4.030 -8.464 -3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.907 -6.102 -4.803 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.321 -7.752 -5.222 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.136 -9.416 -5.091 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.082 -5.200 -5.974 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.967 -9.704 -6.274 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.984 -5.510 -7.258 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.898 -8.470 -7.084 1.00 0.00 H new ATOM 489 N TYR A 35 6.673 -6.681 -2.313 1.00 0.00 N ATOM 490 CA TYR A 35 8.093 -6.739 -1.921 1.00 0.00 C ATOM 491 C TYR A 35 8.413 -6.098 -0.558 1.00 0.00 C ATOM 492 O TYR A 35 9.559 -6.136 -0.111 1.00 0.00 O ATOM 493 CB TYR A 35 8.932 -6.225 -3.102 1.00 0.00 C ATOM 494 CG TYR A 35 8.782 -7.090 -4.342 1.00 0.00 C ATOM 495 CD1 TYR A 35 9.328 -8.389 -4.340 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.060 -6.634 -5.464 1.00 0.00 C ATOM 497 CE1 TYR A 35 9.139 -9.239 -5.442 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.868 -7.484 -6.573 1.00 0.00 C ATOM 499 CZ TYR A 35 8.405 -8.791 -6.561 1.00 0.00 C ATOM 500 OH TYR A 35 8.180 -9.634 -7.606 1.00 0.00 O ATOM 0 H TYR A 35 6.271 -5.745 -2.262 1.00 0.00 H new ATOM 0 HA TYR A 35 8.368 -7.775 -1.725 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.634 -5.203 -3.338 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.982 -6.192 -2.811 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.894 -8.733 -3.487 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.654 -5.633 -5.474 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.555 -10.235 -5.433 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.311 -7.136 -7.431 1.00 0.00 H new ATOM 0 HH TYR A 35 7.659 -9.170 -8.294 1.00 0.00 H new ATOM 510 N CYS A 36 7.399 -5.578 0.139 1.00 0.00 N ATOM 511 CA CYS A 36 7.482 -5.028 1.496 1.00 0.00 C ATOM 512 C CYS A 36 6.654 -5.848 2.495 1.00 0.00 C ATOM 513 O CYS A 36 5.468 -6.127 2.202 1.00 0.00 O ATOM 514 CB CYS A 36 7.092 -3.549 1.404 1.00 0.00 C ATOM 515 SG CYS A 36 6.705 -2.733 2.970 1.00 0.00 S ATOM 516 OXT CYS A 36 7.214 -6.258 3.541 1.00 0.00 O ATOM 0 H CYS A 36 6.455 -5.526 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 36 8.494 -5.095 1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.909 -3.007 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.226 -3.462 0.748 1.00 0.00 H new