USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.623 X(o=-0.62,f=-0.16) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc=-0.00269 (180deg=-0.209) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.869 2.845 4.802 1.00 0.00 N ATOM 13 CA CYS A 2 -7.856 2.576 3.786 1.00 0.00 C ATOM 14 C CYS A 2 -6.612 1.952 4.410 1.00 0.00 C ATOM 15 O CYS A 2 -6.420 2.013 5.624 1.00 0.00 O ATOM 16 CB CYS A 2 -7.465 3.877 3.084 1.00 0.00 C ATOM 17 SG CYS A 2 -6.806 5.046 4.302 1.00 0.00 S ATOM 0 HA CYS A 2 -8.278 1.877 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.719 3.678 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.332 4.307 2.583 1.00 0.00 H new ATOM 22 N ALA A 3 -5.766 1.359 3.571 1.00 0.00 N ATOM 23 CA ALA A 3 -4.543 0.738 4.059 1.00 0.00 C ATOM 24 C ALA A 3 -3.444 1.784 4.234 1.00 0.00 C ATOM 25 O ALA A 3 -3.162 2.559 3.321 1.00 0.00 O ATOM 26 CB ALA A 3 -4.078 -0.338 3.074 1.00 0.00 C ATOM 0 H ALA A 3 -5.904 1.297 2.562 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.748 0.280 5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.162 -0.799 3.444 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.852 -1.098 2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.888 0.117 2.102 1.00 0.00 H new ATOM 32 N LYS A 4 -2.831 1.795 5.414 1.00 0.00 N ATOM 33 CA LYS A 4 -1.762 2.747 5.709 1.00 0.00 C ATOM 34 C LYS A 4 -0.414 2.187 5.265 1.00 0.00 C ATOM 35 O LYS A 4 -0.337 1.081 4.737 1.00 0.00 O ATOM 36 CB LYS A 4 -1.716 3.044 7.210 1.00 0.00 C ATOM 37 CG LYS A 4 -3.015 3.728 7.641 1.00 0.00 C ATOM 38 CD LYS A 4 -2.955 4.031 9.139 1.00 0.00 C ATOM 39 CE LYS A 4 -4.254 4.713 9.574 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.198 5.000 11.037 1.00 0.00 N ATOM 0 H LYS A 4 -3.054 1.159 6.179 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.966 3.669 5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.578 2.119 7.769 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.864 3.684 7.438 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.158 4.650 7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.868 3.085 7.422 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.810 3.109 9.702 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.103 4.675 9.357 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.396 5.638 9.016 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.107 4.072 9.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.080 5.464 11.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.081 4.109 11.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.393 5.627 11.237 1.00 0.00 H new ATOM 54 N GLU A 5 0.647 2.958 5.477 1.00 0.00 N ATOM 55 CA GLU A 5 1.982 2.520 5.087 1.00 0.00 C ATOM 56 C GLU A 5 2.358 1.225 5.801 1.00 0.00 C ATOM 57 O GLU A 5 2.200 1.099 7.016 1.00 0.00 O ATOM 58 CB GLU A 5 3.010 3.606 5.412 1.00 0.00 C ATOM 59 CG GLU A 5 4.399 3.161 4.944 1.00 0.00 C ATOM 60 CD GLU A 5 5.405 4.289 5.150 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.001 5.334 5.635 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.562 4.093 4.820 1.00 0.00 O ATOM 0 H GLU A 5 0.610 3.880 5.912 1.00 0.00 H new ATOM 0 HA GLU A 5 1.979 2.337 4.012 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.733 4.540 4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.022 3.799 6.485 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.713 2.277 5.499 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.365 2.881 3.891 1.00 0.00 H new ATOM 69 N GLY A 6 2.861 0.270 5.029 1.00 0.00 N ATOM 70 CA GLY A 6 3.269 -1.016 5.573 1.00 0.00 C ATOM 71 C GLY A 6 2.097 -1.990 5.641 1.00 0.00 C ATOM 72 O GLY A 6 2.275 -3.158 5.986 1.00 0.00 O ATOM 0 H GLY A 6 2.996 0.364 4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.060 -1.440 4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.685 -0.875 6.571 1.00 0.00 H new ATOM 76 N GLU A 7 0.897 -1.511 5.319 1.00 0.00 N ATOM 77 CA GLU A 7 -0.277 -2.373 5.364 1.00 0.00 C ATOM 78 C GLU A 7 -0.503 -3.029 4.012 1.00 0.00 C ATOM 79 O GLU A 7 -0.171 -2.461 2.971 1.00 0.00 O ATOM 80 CB GLU A 7 -1.519 -1.579 5.773 1.00 0.00 C ATOM 81 CG GLU A 7 -1.292 -0.961 7.155 1.00 0.00 C ATOM 82 CD GLU A 7 -2.572 -0.299 7.654 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.550 -0.323 6.928 1.00 0.00 O ATOM 84 OE2 GLU A 7 -2.553 0.218 8.760 1.00 0.00 O ATOM 0 H GLU A 7 0.716 -0.550 5.030 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.100 -3.148 6.110 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.722 -0.797 5.041 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.392 -2.232 5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.975 -1.731 7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.489 -0.225 7.105 1.00 0.00 H new ATOM 91 N VAL A 8 -1.055 -4.236 4.033 1.00 0.00 N ATOM 92 CA VAL A 8 -1.304 -4.964 2.799 1.00 0.00 C ATOM 93 C VAL A 8 -2.366 -4.269 1.964 1.00 0.00 C ATOM 94 O VAL A 8 -3.405 -3.862 2.484 1.00 0.00 O ATOM 95 CB VAL A 8 -1.737 -6.399 3.107 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.107 -7.113 1.805 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.584 -7.145 3.783 1.00 0.00 C ATOM 0 H VAL A 8 -1.336 -4.726 4.883 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.377 -4.987 2.227 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.601 -6.381 3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.415 -8.135 2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.927 -6.583 1.320 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.243 -7.130 1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.891 -8.167 4.003 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.279 -7.161 3.117 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.317 -6.639 4.711 1.00 0.00 H new ATOM 107 N CYS A 9 -2.095 -4.132 0.665 1.00 0.00 N ATOM 108 CA CYS A 9 -3.046 -3.471 -0.226 1.00 0.00 C ATOM 109 C CYS A 9 -3.218 -4.283 -1.510 1.00 0.00 C ATOM 110 O CYS A 9 -2.769 -5.426 -1.593 1.00 0.00 O ATOM 111 CB CYS A 9 -2.565 -2.047 -0.545 1.00 0.00 C ATOM 112 SG CYS A 9 -1.811 -1.961 -2.196 1.00 0.00 S ATOM 0 H CYS A 9 -1.242 -4.463 0.214 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.014 -3.407 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.406 -1.356 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.841 -1.728 0.205 1.00 0.00 H new ATOM 117 N SER A 10 -3.875 -3.691 -2.503 1.00 0.00 N ATOM 118 CA SER A 10 -4.099 -4.366 -3.780 1.00 0.00 C ATOM 119 C SER A 10 -4.969 -5.611 -3.612 1.00 0.00 C ATOM 120 O SER A 10 -6.193 -5.510 -3.529 1.00 0.00 O ATOM 121 CB SER A 10 -2.764 -4.738 -4.431 1.00 0.00 C ATOM 122 OG SER A 10 -3.002 -5.204 -5.752 1.00 0.00 O ATOM 0 H SER A 10 -4.261 -2.748 -2.450 1.00 0.00 H new ATOM 0 HA SER A 10 -4.630 -3.672 -4.431 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.102 -3.872 -4.452 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.263 -5.509 -3.846 1.00 0.00 H new ATOM 0 HG SER A 10 -2.150 -5.442 -6.174 1.00 0.00 H new ATOM 128 N TRP A 11 -4.343 -6.786 -3.584 1.00 0.00 N ATOM 129 CA TRP A 11 -5.093 -8.029 -3.450 1.00 0.00 C ATOM 130 C TRP A 11 -5.923 -8.006 -2.171 1.00 0.00 C ATOM 131 O TRP A 11 -6.981 -8.628 -2.096 1.00 0.00 O ATOM 132 CB TRP A 11 -4.143 -9.229 -3.413 1.00 0.00 C ATOM 133 CG TRP A 11 -3.494 -9.316 -2.071 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.340 -8.711 -1.709 1.00 0.00 C ATOM 135 CD2 TRP A 11 -3.952 -10.056 -0.910 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.066 -9.029 -0.390 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.031 -9.860 0.146 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.070 -10.871 -0.673 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -3.216 -10.453 1.395 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -5.260 -11.471 0.580 1.00 0.00 C ATOM 141 CH2 TRP A 11 -4.334 -11.262 1.614 1.00 0.00 C ATOM 0 H TRP A 11 -3.332 -6.902 -3.651 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.753 -8.123 -4.312 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.693 -10.147 -3.622 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -3.384 -9.128 -4.189 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.732 -8.083 -2.344 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.252 -8.691 0.123 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.789 -11.037 -1.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.500 -10.288 2.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.123 -12.097 0.750 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.485 -11.726 2.577 1.00 0.00 H new ATOM 152 N GLY A 12 -5.429 -7.290 -1.164 1.00 0.00 N ATOM 153 CA GLY A 12 -6.131 -7.198 0.112 1.00 0.00 C ATOM 154 C GLY A 12 -7.023 -5.962 0.172 1.00 0.00 C ATOM 155 O GLY A 12 -8.235 -6.052 -0.017 1.00 0.00 O ATOM 0 H GLY A 12 -4.553 -6.769 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.736 -8.092 0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.406 -7.165 0.926 1.00 0.00 H new ATOM 159 N LYS A 13 -6.410 -4.816 0.449 1.00 0.00 N ATOM 160 CA LYS A 13 -7.147 -3.559 0.550 1.00 0.00 C ATOM 161 C LYS A 13 -6.576 -2.514 -0.406 1.00 0.00 C ATOM 162 O LYS A 13 -5.678 -2.802 -1.190 1.00 0.00 O ATOM 163 CB LYS A 13 -7.079 -3.033 1.983 1.00 0.00 C ATOM 164 CG LYS A 13 -7.884 -3.950 2.906 1.00 0.00 C ATOM 165 CD LYS A 13 -7.823 -3.423 4.344 1.00 0.00 C ATOM 166 CE LYS A 13 -8.637 -4.341 5.261 1.00 0.00 C ATOM 167 NZ LYS A 13 -8.571 -3.832 6.662 1.00 0.00 N ATOM 0 H LYS A 13 -5.406 -4.730 0.608 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.185 -3.748 0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.042 -2.986 2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.474 -2.018 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.920 -4.000 2.571 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.486 -4.964 2.863 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.788 -3.379 4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.216 -2.407 4.387 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.673 -4.381 4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.247 -5.358 5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.124 -4.456 7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.581 -3.816 6.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.962 -2.869 6.700 1.00 0.00 H new ATOM 181 N LYS A 14 -7.110 -1.300 -0.332 1.00 0.00 N ATOM 182 CA LYS A 14 -6.642 -0.217 -1.188 1.00 0.00 C ATOM 183 C LYS A 14 -5.816 0.760 -0.371 1.00 0.00 C ATOM 184 O LYS A 14 -6.248 1.241 0.674 1.00 0.00 O ATOM 185 CB LYS A 14 -7.833 0.508 -1.817 1.00 0.00 C ATOM 186 CG LYS A 14 -8.579 -0.456 -2.743 1.00 0.00 C ATOM 187 CD LYS A 14 -9.779 0.258 -3.367 1.00 0.00 C ATOM 188 CE LYS A 14 -10.523 -0.708 -4.293 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.700 -0.016 -4.890 1.00 0.00 N ATOM 0 H LYS A 14 -7.862 -1.042 0.307 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.024 -0.634 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.503 0.875 -1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.490 1.377 -2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.910 -0.816 -3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.913 -1.329 -2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.448 0.618 -2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.445 1.131 -3.927 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.856 -1.060 -5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.848 -1.586 -3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.206 -0.672 -5.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.339 0.299 -4.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.378 0.808 -5.436 1.00 0.00 H new ATOM 203 N CYS A 15 -4.616 1.034 -0.858 1.00 0.00 N ATOM 204 CA CYS A 15 -3.721 1.942 -0.170 1.00 0.00 C ATOM 205 C CYS A 15 -4.300 3.351 -0.187 1.00 0.00 C ATOM 206 O CYS A 15 -4.768 3.829 -1.221 1.00 0.00 O ATOM 207 CB CYS A 15 -2.360 1.919 -0.853 1.00 0.00 C ATOM 208 SG CYS A 15 -1.067 2.287 0.355 1.00 0.00 S ATOM 0 H CYS A 15 -4.244 0.641 -1.723 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.605 1.628 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.184 0.942 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.335 2.650 -1.661 1.00 0.00 H new ATOM 213 N CYS A 16 -4.283 4.001 0.967 1.00 0.00 N ATOM 214 CA CYS A 16 -4.825 5.347 1.092 1.00 0.00 C ATOM 215 C CYS A 16 -4.228 6.282 0.042 1.00 0.00 C ATOM 216 O CYS A 16 -4.854 7.265 -0.353 1.00 0.00 O ATOM 217 CB CYS A 16 -4.537 5.873 2.497 1.00 0.00 C ATOM 218 SG CYS A 16 -6.056 6.563 3.196 1.00 0.00 S ATOM 0 H CYS A 16 -3.900 3.618 1.831 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.902 5.310 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.164 5.068 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.760 6.636 2.460 1.00 0.00 H new ATOM 223 N ASP A 17 -3.020 5.967 -0.411 1.00 0.00 N ATOM 224 CA ASP A 17 -2.355 6.786 -1.419 1.00 0.00 C ATOM 225 C ASP A 17 -1.636 5.905 -2.439 1.00 0.00 C ATOM 226 O ASP A 17 -0.417 5.770 -2.409 1.00 0.00 O ATOM 227 CB ASP A 17 -1.352 7.725 -0.743 1.00 0.00 C ATOM 228 CG ASP A 17 -2.079 8.893 -0.078 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.264 9.048 -0.322 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.438 9.614 0.669 1.00 0.00 O ATOM 0 H ASP A 17 -2.484 5.157 -0.100 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.108 7.376 -1.941 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.775 7.176 0.002 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.643 8.102 -1.480 1.00 0.00 H new ATOM 235 N LEU A 18 -2.405 5.312 -3.348 1.00 0.00 N ATOM 236 CA LEU A 18 -1.842 4.443 -4.378 1.00 0.00 C ATOM 237 C LEU A 18 -0.931 5.231 -5.314 1.00 0.00 C ATOM 238 O LEU A 18 -0.090 4.655 -6.006 1.00 0.00 O ATOM 239 CB LEU A 18 -2.976 3.801 -5.188 1.00 0.00 C ATOM 240 CG LEU A 18 -3.720 2.756 -4.337 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.079 2.463 -4.972 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.923 1.441 -4.279 1.00 0.00 C ATOM 0 H LEU A 18 -3.419 5.417 -3.393 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.252 3.667 -3.890 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.673 4.570 -5.522 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.570 3.328 -6.082 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.841 3.154 -3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.609 1.723 -4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.665 3.381 -5.017 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.933 2.076 -5.980 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.464 0.714 -3.673 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.794 1.049 -5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.945 1.627 -3.835 1.00 0.00 H new ATOM 254 N ASP A 19 -1.106 6.546 -5.336 1.00 0.00 N ATOM 255 CA ASP A 19 -0.298 7.400 -6.200 1.00 0.00 C ATOM 256 C ASP A 19 1.118 7.545 -5.651 1.00 0.00 C ATOM 257 O ASP A 19 2.086 7.573 -6.411 1.00 0.00 O ATOM 258 CB ASP A 19 -0.946 8.782 -6.304 1.00 0.00 C ATOM 259 CG ASP A 19 -2.233 8.693 -7.114 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.425 7.686 -7.776 1.00 0.00 O ATOM 261 OD2 ASP A 19 -3.012 9.632 -7.062 1.00 0.00 O ATOM 0 H ASP A 19 -1.794 7.043 -4.770 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.243 6.939 -7.186 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.160 9.169 -5.308 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.257 9.482 -6.777 1.00 0.00 H new ATOM 266 N ASN A 20 1.236 7.636 -4.329 1.00 0.00 N ATOM 267 CA ASN A 20 2.548 7.776 -3.701 1.00 0.00 C ATOM 268 C ASN A 20 3.016 6.451 -3.123 1.00 0.00 C ATOM 269 O ASN A 20 4.205 6.275 -2.865 1.00 0.00 O ATOM 270 CB ASN A 20 2.486 8.826 -2.587 1.00 0.00 C ATOM 271 CG ASN A 20 2.065 10.171 -3.150 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.591 10.617 -4.170 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.130 10.844 -2.540 1.00 0.00 N ATOM 0 H ASN A 20 0.451 7.616 -3.678 1.00 0.00 H new ATOM 0 HA ASN A 20 3.258 8.094 -4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.780 8.509 -1.819 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.461 8.914 -2.107 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.829 11.747 -2.907 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.699 10.468 -1.696 1.00 0.00 H new ATOM 280 N PHE A 21 2.083 5.522 -2.933 1.00 0.00 N ATOM 281 CA PHE A 21 2.426 4.210 -2.391 1.00 0.00 C ATOM 282 C PHE A 21 2.111 3.123 -3.405 1.00 0.00 C ATOM 283 O PHE A 21 1.211 3.276 -4.230 1.00 0.00 O ATOM 284 CB PHE A 21 1.657 3.942 -1.095 1.00 0.00 C ATOM 285 CG PHE A 21 2.127 4.895 -0.021 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.791 6.250 -0.099 1.00 0.00 C ATOM 287 CD2 PHE A 21 2.874 4.421 1.065 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.201 7.134 0.905 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.286 5.307 2.067 1.00 0.00 C ATOM 290 CZ PHE A 21 2.950 6.662 1.987 1.00 0.00 C ATOM 0 H PHE A 21 1.093 5.651 -3.144 1.00 0.00 H new ATOM 0 HA PHE A 21 3.494 4.201 -2.174 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.587 4.066 -1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.812 2.912 -0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.214 6.615 -0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.131 3.374 1.129 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.939 8.180 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.864 4.944 2.903 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.269 7.344 2.761 1.00 0.00 H new ATOM 300 N TYR A 22 2.870 2.034 -3.345 1.00 0.00 N ATOM 301 CA TYR A 22 2.677 0.931 -4.273 1.00 0.00 C ATOM 302 C TYR A 22 2.558 -0.383 -3.520 1.00 0.00 C ATOM 303 O TYR A 22 2.975 -0.488 -2.366 1.00 0.00 O ATOM 304 CB TYR A 22 3.857 0.853 -5.237 1.00 0.00 C ATOM 305 CG TYR A 22 5.071 0.297 -4.554 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.329 -1.079 -4.555 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.984 1.172 -3.977 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.493 -1.561 -3.979 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.143 0.690 -3.391 1.00 0.00 C ATOM 310 CZ TYR A 22 7.408 -0.682 -3.392 1.00 0.00 C ATOM 311 OH TYR A 22 8.566 -1.167 -2.818 1.00 0.00 O ATOM 0 H TYR A 22 3.619 1.894 -2.667 1.00 0.00 H new ATOM 0 HA TYR A 22 1.757 1.106 -4.831 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.595 0.226 -6.089 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.078 1.846 -5.629 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.623 -1.762 -5.003 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.789 2.234 -3.986 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.695 -2.622 -3.983 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.842 1.375 -2.933 1.00 0.00 H new ATOM 0 HH TYR A 22 9.090 -0.421 -2.458 1.00 0.00 H new ATOM 321 N CYS A 23 1.995 -1.384 -4.186 1.00 0.00 N ATOM 322 CA CYS A 23 1.827 -2.693 -3.583 1.00 0.00 C ATOM 323 C CYS A 23 2.843 -3.681 -4.175 1.00 0.00 C ATOM 324 O CYS A 23 2.661 -4.149 -5.299 1.00 0.00 O ATOM 325 CB CYS A 23 0.409 -3.215 -3.827 1.00 0.00 C ATOM 326 SG CYS A 23 -0.429 -3.432 -2.230 1.00 0.00 S ATOM 0 H CYS A 23 1.649 -1.311 -5.143 1.00 0.00 H new ATOM 0 HA CYS A 23 1.994 -2.601 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.147 -2.515 -4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.445 -4.163 -4.365 1.00 0.00 H new ATOM 331 N PRO A 24 3.894 -4.013 -3.461 1.00 0.00 N ATOM 332 CA PRO A 24 4.928 -4.968 -3.955 1.00 0.00 C ATOM 333 C PRO A 24 4.314 -6.244 -4.518 1.00 0.00 C ATOM 334 O PRO A 24 3.097 -6.357 -4.643 1.00 0.00 O ATOM 335 CB PRO A 24 5.763 -5.281 -2.713 1.00 0.00 C ATOM 336 CG PRO A 24 5.568 -4.128 -1.787 1.00 0.00 C ATOM 337 CD PRO A 24 4.220 -3.512 -2.116 1.00 0.00 C ATOM 0 HA PRO A 24 5.509 -4.543 -4.773 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.439 -6.213 -2.250 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.815 -5.402 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.597 -4.459 -0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.366 -3.396 -1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.463 -3.807 -1.390 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.269 -2.423 -2.101 1.00 0.00 H new ATOM 345 N MET A 25 5.174 -7.192 -4.866 1.00 0.00 N ATOM 346 CA MET A 25 4.720 -8.466 -5.421 1.00 0.00 C ATOM 347 C MET A 25 5.386 -9.644 -4.711 1.00 0.00 C ATOM 348 O MET A 25 5.788 -10.615 -5.354 1.00 0.00 O ATOM 349 CB MET A 25 5.035 -8.525 -6.918 1.00 0.00 C ATOM 350 CG MET A 25 6.538 -8.333 -7.136 1.00 0.00 C ATOM 351 SD MET A 25 6.891 -8.327 -8.910 1.00 0.00 S ATOM 352 CE MET A 25 8.683 -8.103 -8.789 1.00 0.00 C ATOM 0 H MET A 25 6.186 -7.106 -4.775 1.00 0.00 H new ATOM 0 HA MET A 25 3.643 -8.536 -5.270 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.717 -9.483 -7.329 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.479 -7.751 -7.447 1.00 0.00 H new ATOM 0 HG2 MET A 25 6.865 -7.396 -6.686 1.00 0.00 H new ATOM 0 HG3 MET A 25 7.093 -9.133 -6.646 1.00 0.00 H new ATOM 0 HE1 MET A 25 9.114 -8.071 -9.790 1.00 0.00 H new ATOM 0 HE2 MET A 25 8.899 -7.169 -8.271 1.00 0.00 H new ATOM 0 HE3 MET A 25 9.117 -8.934 -8.234 1.00 0.00 H new ATOM 362 N GLU A 26 5.498 -9.553 -3.386 1.00 0.00 N ATOM 363 CA GLU A 26 6.116 -10.623 -2.603 1.00 0.00 C ATOM 364 C GLU A 26 5.079 -11.315 -1.722 1.00 0.00 C ATOM 365 O GLU A 26 5.054 -11.113 -0.509 1.00 0.00 O ATOM 366 CB GLU A 26 7.227 -10.043 -1.723 1.00 0.00 C ATOM 367 CG GLU A 26 7.994 -11.180 -1.038 1.00 0.00 C ATOM 368 CD GLU A 26 9.138 -10.606 -0.206 1.00 0.00 C ATOM 369 OE1 GLU A 26 9.277 -9.394 -0.183 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.858 -11.387 0.393 1.00 0.00 O ATOM 0 H GLU A 26 5.172 -8.758 -2.837 1.00 0.00 H new ATOM 0 HA GLU A 26 6.536 -11.356 -3.291 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.908 -9.445 -2.329 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.799 -9.377 -0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.320 -11.753 -0.400 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.387 -11.868 -1.786 1.00 0.00 H new ATOM 377 N PHE A 27 4.237 -12.141 -2.341 1.00 0.00 N ATOM 378 CA PHE A 27 3.204 -12.873 -1.611 1.00 0.00 C ATOM 379 C PHE A 27 2.228 -11.917 -0.926 1.00 0.00 C ATOM 380 O PHE A 27 1.058 -11.840 -1.299 1.00 0.00 O ATOM 381 CB PHE A 27 3.855 -13.776 -0.567 1.00 0.00 C ATOM 382 CG PHE A 27 2.912 -14.900 -0.207 1.00 0.00 C ATOM 383 CD1 PHE A 27 2.758 -15.986 -1.078 1.00 0.00 C ATOM 384 CD2 PHE A 27 2.194 -14.858 0.993 1.00 0.00 C ATOM 385 CE1 PHE A 27 1.884 -17.028 -0.748 1.00 0.00 C ATOM 386 CE2 PHE A 27 1.320 -15.903 1.324 1.00 0.00 C ATOM 387 CZ PHE A 27 1.166 -16.988 0.452 1.00 0.00 C ATOM 0 H PHE A 27 4.250 -12.320 -3.345 1.00 0.00 H new ATOM 0 HA PHE A 27 2.645 -13.477 -2.326 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.789 -14.182 -0.955 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.104 -13.198 0.323 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.313 -16.019 -2.004 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.313 -14.020 1.664 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.764 -17.864 -1.421 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.766 -15.871 2.251 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.493 -17.794 0.706 1.00 0.00 H new ATOM 397 N ILE A 28 2.721 -11.192 0.075 1.00 0.00 N ATOM 398 CA ILE A 28 1.896 -10.240 0.816 1.00 0.00 C ATOM 399 C ILE A 28 2.469 -8.827 0.694 1.00 0.00 C ATOM 400 O ILE A 28 3.231 -8.379 1.549 1.00 0.00 O ATOM 401 CB ILE A 28 1.823 -10.640 2.287 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.200 -11.117 2.762 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.800 -11.764 2.448 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.197 -11.248 4.286 1.00 0.00 C ATOM 0 H ILE A 28 3.689 -11.245 0.392 1.00 0.00 H new ATOM 0 HA ILE A 28 0.892 -10.252 0.391 1.00 0.00 H new ATOM 0 HB ILE A 28 1.520 -9.782 2.887 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.442 -12.076 2.304 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.969 -10.411 2.449 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.742 -12.056 3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.178 -11.417 2.113 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.105 -12.622 1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.176 -11.587 4.624 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.974 -10.280 4.734 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.439 -11.971 4.588 1.00 0.00 H new ATOM 416 N PRO A 29 2.119 -8.123 -0.352 1.00 0.00 N ATOM 417 CA PRO A 29 2.608 -6.733 -0.595 1.00 0.00 C ATOM 418 C PRO A 29 2.270 -5.803 0.547 1.00 0.00 C ATOM 419 O PRO A 29 1.276 -6.005 1.228 1.00 0.00 O ATOM 420 CB PRO A 29 1.829 -6.280 -1.827 1.00 0.00 C ATOM 421 CG PRO A 29 1.414 -7.529 -2.516 1.00 0.00 C ATOM 422 CD PRO A 29 1.214 -8.569 -1.424 1.00 0.00 C ATOM 0 HA PRO A 29 3.692 -6.714 -0.709 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.963 -5.681 -1.545 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.447 -5.661 -2.476 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.494 -7.375 -3.080 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.174 -7.852 -3.227 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.178 -8.602 -1.086 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.468 -9.570 -1.772 1.00 0.00 H new ATOM 430 N HIS A 30 3.083 -4.771 0.727 1.00 0.00 N ATOM 431 CA HIS A 30 2.820 -3.785 1.767 1.00 0.00 C ATOM 432 C HIS A 30 2.948 -2.373 1.209 1.00 0.00 C ATOM 433 O HIS A 30 3.851 -2.085 0.423 1.00 0.00 O ATOM 434 CB HIS A 30 3.764 -3.972 2.952 1.00 0.00 C ATOM 435 CG HIS A 30 3.497 -5.302 3.587 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.386 -6.361 3.511 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.429 -5.754 4.315 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.839 -7.393 4.182 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.646 -7.076 4.694 1.00 0.00 N ATOM 0 H HIS A 30 3.921 -4.595 0.173 1.00 0.00 H new ATOM 0 HA HIS A 30 1.799 -3.932 2.118 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.800 -3.916 2.619 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.618 -3.173 3.678 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.552 -5.173 4.558 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.308 -8.360 4.293 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.028 -7.673 5.243 1.00 0.00 H new ATOM 447 N CYS A 31 2.033 -1.497 1.617 1.00 0.00 N ATOM 448 CA CYS A 31 2.055 -0.117 1.149 1.00 0.00 C ATOM 449 C CYS A 31 3.424 0.493 1.388 1.00 0.00 C ATOM 450 O CYS A 31 3.870 0.598 2.532 1.00 0.00 O ATOM 451 CB CYS A 31 0.999 0.702 1.900 1.00 0.00 C ATOM 452 SG CYS A 31 -0.621 0.474 1.134 1.00 0.00 S ATOM 0 H CYS A 31 1.275 -1.716 2.264 1.00 0.00 H new ATOM 0 HA CYS A 31 1.837 -0.105 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.963 0.393 2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.270 1.758 1.889 1.00 0.00 H new ATOM 457 N LYS A 32 4.088 0.888 0.307 1.00 0.00 N ATOM 458 CA LYS A 32 5.418 1.482 0.419 1.00 0.00 C ATOM 459 C LYS A 32 5.505 2.758 -0.403 1.00 0.00 C ATOM 460 O LYS A 32 5.168 2.764 -1.583 1.00 0.00 O ATOM 461 CB LYS A 32 6.467 0.478 -0.065 1.00 0.00 C ATOM 462 CG LYS A 32 7.884 1.088 -0.039 1.00 0.00 C ATOM 463 CD LYS A 32 8.266 1.501 1.392 1.00 0.00 C ATOM 464 CE LYS A 32 9.756 1.838 1.454 1.00 0.00 C ATOM 465 NZ LYS A 32 10.114 2.248 2.844 1.00 0.00 N ATOM 0 H LYS A 32 3.734 0.810 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 32 5.606 1.732 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.440 -0.411 0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.226 0.157 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.605 0.364 -0.420 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.925 1.956 -0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.676 2.364 1.701 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.037 0.693 2.087 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.348 0.974 1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.988 2.641 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.127 2.478 2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.557 3.084 3.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.907 1.468 3.500 1.00 0.00 H new ATOM 479 N LYS A 33 5.952 3.838 0.232 1.00 0.00 N ATOM 480 CA LYS A 33 6.063 5.115 -0.459 1.00 0.00 C ATOM 481 C LYS A 33 7.237 5.106 -1.433 1.00 0.00 C ATOM 482 O LYS A 33 8.342 4.686 -1.091 1.00 0.00 O ATOM 483 CB LYS A 33 6.243 6.251 0.555 1.00 0.00 C ATOM 484 CG LYS A 33 5.763 7.570 -0.057 1.00 0.00 C ATOM 485 CD LYS A 33 5.790 8.669 1.006 1.00 0.00 C ATOM 486 CE LYS A 33 5.023 9.885 0.486 1.00 0.00 C ATOM 487 NZ LYS A 33 5.710 10.426 -0.720 1.00 0.00 N ATOM 0 H LYS A 33 6.239 3.854 1.211 1.00 0.00 H new ATOM 0 HA LYS A 33 5.144 5.276 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.680 6.034 1.463 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.291 6.332 0.842 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.401 7.846 -0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.753 7.454 -0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.341 8.308 1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.819 8.944 1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.999 9.604 0.239 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.966 10.651 1.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.352 11.381 -0.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.734 10.470 -0.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.524 9.805 -1.533 1.00 0.00 H new