USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 28 SER OG : rot 151:sc= 0.0201 USER MOD Set 1.2: A 33 ASN : amide:sc= -2.16! C(o=-2.1!,f=-8.9!) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0376) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00395 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.458) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.016 3.169 6.984 1.00 0.00 N ATOM 70 CA CYS A 4 -8.882 3.043 6.025 1.00 0.00 C ATOM 71 C CYS A 4 -7.599 3.570 6.672 1.00 0.00 C ATOM 72 O CYS A 4 -7.568 3.885 7.845 1.00 0.00 O ATOM 73 CB CYS A 4 -9.179 3.845 4.765 1.00 0.00 C ATOM 74 SG CYS A 4 -9.399 5.592 5.174 1.00 0.00 S ATOM 0 HA CYS A 4 -8.753 1.993 5.763 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.363 3.731 4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.078 3.461 4.284 1.00 0.00 H new ATOM 79 N ILE A 5 -6.543 3.674 5.913 1.00 0.00 N ATOM 80 CA ILE A 5 -5.261 4.186 6.481 1.00 0.00 C ATOM 81 C ILE A 5 -4.677 5.237 5.535 1.00 0.00 C ATOM 82 O ILE A 5 -4.137 4.919 4.494 1.00 0.00 O ATOM 83 CB ILE A 5 -4.269 3.034 6.644 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.908 1.920 7.478 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.013 3.542 7.355 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.235 0.585 7.151 1.00 0.00 C ATOM 0 H ILE A 5 -6.511 3.427 4.924 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.449 4.634 7.457 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.002 2.644 5.662 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.803 2.141 8.540 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.976 1.862 7.268 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.304 2.722 7.472 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.556 4.335 6.763 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.283 3.931 8.337 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.690 -0.207 7.745 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.363 0.363 6.091 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.172 0.647 7.383 1.00 0.00 H new ATOM 98 N ALA A 6 -4.793 6.488 5.885 1.00 0.00 N ATOM 99 CA ALA A 6 -4.261 7.563 5.009 1.00 0.00 C ATOM 100 C ALA A 6 -2.759 7.727 5.232 1.00 0.00 C ATOM 101 O ALA A 6 -2.132 8.609 4.680 1.00 0.00 O ATOM 102 CB ALA A 6 -4.972 8.879 5.333 1.00 0.00 C ATOM 0 H ALA A 6 -5.236 6.811 6.745 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.438 7.295 3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.583 9.670 4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.043 8.766 5.162 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.797 9.140 6.377 1.00 0.00 H new ATOM 108 N LYS A 7 -2.175 6.886 6.035 1.00 0.00 N ATOM 109 CA LYS A 7 -0.712 6.996 6.288 1.00 0.00 C ATOM 110 C LYS A 7 0.057 6.399 5.109 1.00 0.00 C ATOM 111 O LYS A 7 0.244 5.202 5.024 1.00 0.00 O ATOM 112 CB LYS A 7 -0.355 6.236 7.568 1.00 0.00 C ATOM 113 CG LYS A 7 -0.527 7.160 8.775 1.00 0.00 C ATOM 114 CD LYS A 7 0.638 8.152 8.828 1.00 0.00 C ATOM 115 CE LYS A 7 0.726 8.764 10.227 1.00 0.00 C ATOM 116 NZ LYS A 7 -0.465 9.628 10.466 1.00 0.00 N ATOM 0 H LYS A 7 -2.646 6.127 6.528 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.443 8.046 6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.994 5.360 7.674 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.673 5.876 7.515 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.473 7.697 8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.562 6.574 9.693 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.572 7.646 8.582 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.495 8.937 8.085 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.774 7.976 10.978 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.640 9.351 10.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.342 10.150 11.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.568 10.303 9.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.317 9.035 10.527 1.00 0.00 H new ATOM 130 N ASP A 8 0.507 7.224 4.198 1.00 0.00 N ATOM 131 CA ASP A 8 1.265 6.704 3.028 1.00 0.00 C ATOM 132 C ASP A 8 2.249 5.641 3.508 1.00 0.00 C ATOM 133 O ASP A 8 2.935 5.815 4.495 1.00 0.00 O ATOM 134 CB ASP A 8 2.033 7.848 2.362 1.00 0.00 C ATOM 135 CG ASP A 8 2.727 8.691 3.433 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.855 8.209 4.547 1.00 0.00 O ATOM 137 OD2 ASP A 8 3.121 9.803 3.123 1.00 0.00 O ATOM 0 H ASP A 8 0.380 8.236 4.217 1.00 0.00 H new ATOM 0 HA ASP A 8 0.574 6.270 2.306 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.770 7.448 1.666 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.350 8.469 1.782 1.00 0.00 H new ATOM 142 N TYR A 9 2.315 4.535 2.829 1.00 0.00 N ATOM 143 CA TYR A 9 3.242 3.460 3.259 1.00 0.00 C ATOM 144 C TYR A 9 2.895 3.075 4.695 1.00 0.00 C ATOM 145 O TYR A 9 3.755 2.934 5.541 1.00 0.00 O ATOM 146 CB TYR A 9 4.673 3.982 3.199 1.00 0.00 C ATOM 147 CG TYR A 9 5.158 3.973 1.770 1.00 0.00 C ATOM 148 CD1 TYR A 9 4.480 4.716 0.796 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.290 3.228 1.420 1.00 0.00 C ATOM 150 CE1 TYR A 9 4.932 4.712 -0.529 1.00 0.00 C ATOM 151 CE2 TYR A 9 6.742 3.223 0.095 1.00 0.00 C ATOM 152 CZ TYR A 9 6.064 3.966 -0.880 1.00 0.00 C ATOM 153 OH TYR A 9 6.511 3.963 -2.186 1.00 0.00 O ATOM 0 H TYR A 9 1.766 4.329 1.994 1.00 0.00 H new ATOM 0 HA TYR A 9 3.150 2.591 2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.719 4.994 3.602 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.323 3.363 3.818 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.608 5.293 1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.815 2.657 2.172 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.408 5.284 -1.280 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.614 2.646 -0.176 1.00 0.00 H new ATOM 0 HH TYR A 9 7.307 3.396 -2.258 1.00 0.00 H new ATOM 163 N GLY A 10 1.631 2.922 4.974 1.00 0.00 N ATOM 164 CA GLY A 10 1.211 2.565 6.361 1.00 0.00 C ATOM 165 C GLY A 10 1.246 1.048 6.540 1.00 0.00 C ATOM 166 O GLY A 10 1.729 0.327 5.696 1.00 0.00 O ATOM 0 H GLY A 10 0.870 3.028 4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.873 3.041 7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.206 2.940 6.554 1.00 0.00 H new ATOM 170 N ARG A 11 0.734 0.557 7.635 1.00 0.00 N ATOM 171 CA ARG A 11 0.737 -0.917 7.862 1.00 0.00 C ATOM 172 C ARG A 11 -0.685 -1.452 7.703 1.00 0.00 C ATOM 173 O ARG A 11 -1.628 -0.909 8.247 1.00 0.00 O ATOM 174 CB ARG A 11 1.251 -1.234 9.272 1.00 0.00 C ATOM 175 CG ARG A 11 1.033 -0.032 10.195 1.00 0.00 C ATOM 176 CD ARG A 11 1.343 -0.434 11.639 1.00 0.00 C ATOM 177 NE ARG A 11 0.101 -0.344 12.457 1.00 0.00 N ATOM 178 CZ ARG A 11 0.009 -1.004 13.580 1.00 0.00 C ATOM 179 NH1 ARG A 11 0.822 -0.732 14.564 1.00 0.00 N ATOM 180 NH2 ARG A 11 -0.896 -1.932 13.720 1.00 0.00 N ATOM 0 H ARG A 11 0.314 1.111 8.381 1.00 0.00 H new ATOM 0 HA ARG A 11 1.394 -1.391 7.133 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.732 -2.106 9.669 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.311 -1.485 9.233 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.675 0.795 9.891 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.004 0.318 10.117 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.738 -1.450 11.668 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.112 0.219 12.053 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.678 0.233 12.140 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.529 -0.004 14.456 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.751 -1.247 15.442 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.533 -2.143 12.952 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.967 -2.447 14.598 1.00 0.00 H new ATOM 194 N CYS A 12 -0.853 -2.508 6.955 1.00 0.00 N ATOM 195 CA CYS A 12 -2.220 -3.067 6.757 1.00 0.00 C ATOM 196 C CYS A 12 -2.127 -4.538 6.345 1.00 0.00 C ATOM 197 O CYS A 12 -1.074 -5.142 6.391 1.00 0.00 O ATOM 198 CB CYS A 12 -2.930 -2.279 5.656 1.00 0.00 C ATOM 199 SG CYS A 12 -1.819 -2.089 4.237 1.00 0.00 S ATOM 0 H CYS A 12 -0.105 -3.007 6.474 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.779 -2.990 7.689 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.840 -2.797 5.352 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.230 -1.300 6.030 1.00 0.00 H new ATOM 204 N LYS A 13 -3.224 -5.113 5.936 1.00 0.00 N ATOM 205 CA LYS A 13 -3.212 -6.541 5.512 1.00 0.00 C ATOM 206 C LYS A 13 -4.063 -6.699 4.249 1.00 0.00 C ATOM 207 O LYS A 13 -4.591 -5.739 3.723 1.00 0.00 O ATOM 208 CB LYS A 13 -3.785 -7.416 6.630 1.00 0.00 C ATOM 209 CG LYS A 13 -4.828 -6.622 7.415 1.00 0.00 C ATOM 210 CD LYS A 13 -5.253 -7.415 8.652 1.00 0.00 C ATOM 211 CE LYS A 13 -6.354 -8.408 8.272 1.00 0.00 C ATOM 212 NZ LYS A 13 -6.032 -9.748 8.837 1.00 0.00 N ATOM 0 H LYS A 13 -4.132 -4.653 5.877 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.188 -6.851 5.305 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.238 -8.313 6.208 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.986 -7.744 7.295 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.417 -5.657 7.713 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.694 -6.419 6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.397 -7.947 9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.612 -6.736 9.426 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.316 -8.063 8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.443 -8.471 7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.780 -10.423 8.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.122 -10.077 8.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.968 -9.682 9.873 1.00 0.00 H new ATOM 226 N TRP A 14 -4.198 -7.898 3.754 1.00 0.00 N ATOM 227 CA TRP A 14 -5.014 -8.108 2.523 1.00 0.00 C ATOM 228 C TRP A 14 -6.466 -8.350 2.908 1.00 0.00 C ATOM 229 O TRP A 14 -7.357 -8.323 2.083 1.00 0.00 O ATOM 230 CB TRP A 14 -4.485 -9.317 1.759 1.00 0.00 C ATOM 231 CG TRP A 14 -3.005 -9.200 1.610 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.267 -8.118 1.949 1.00 0.00 C ATOM 233 CD2 TRP A 14 -2.069 -10.179 1.090 1.00 0.00 C ATOM 234 NE1 TRP A 14 -0.950 -8.374 1.666 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.775 -9.623 1.139 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.212 -11.478 0.586 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.338 -10.315 0.709 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.085 -12.194 0.145 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.193 -11.611 0.206 1.00 0.00 C ATOM 0 H TRP A 14 -3.780 -8.741 4.147 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.948 -7.222 1.892 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.737 -10.235 2.290 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.957 -9.376 0.778 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.652 -7.202 2.373 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.192 -7.712 1.829 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.191 -11.931 0.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.315 -9.858 0.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.202 -13.196 -0.242 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.058 -12.161 -0.134 1.00 0.00 H new ATOM 250 N GLY A 15 -6.704 -8.591 4.157 1.00 0.00 N ATOM 251 CA GLY A 15 -8.098 -8.843 4.618 1.00 0.00 C ATOM 252 C GLY A 15 -8.374 -8.053 5.900 1.00 0.00 C ATOM 253 O GLY A 15 -9.108 -8.490 6.762 1.00 0.00 O ATOM 0 H GLY A 15 -5.993 -8.626 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.805 -8.552 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.244 -9.908 4.798 1.00 0.00 H new ATOM 257 N GLY A 16 -7.794 -6.892 6.031 1.00 0.00 N ATOM 258 CA GLY A 16 -8.029 -6.079 7.259 1.00 0.00 C ATOM 259 C GLY A 16 -8.337 -4.634 6.863 1.00 0.00 C ATOM 260 O GLY A 16 -9.283 -4.364 6.152 1.00 0.00 O ATOM 0 H GLY A 16 -7.169 -6.471 5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.859 -6.495 7.830 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.150 -6.111 7.903 1.00 0.00 H new ATOM 264 N THR A 17 -7.546 -3.702 7.320 1.00 0.00 N ATOM 265 CA THR A 17 -7.798 -2.278 6.970 1.00 0.00 C ATOM 266 C THR A 17 -7.076 -1.931 5.660 1.00 0.00 C ATOM 267 O THR A 17 -5.882 -2.125 5.548 1.00 0.00 O ATOM 268 CB THR A 17 -7.275 -1.377 8.084 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.290 -2.084 9.316 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.158 -0.133 8.191 1.00 0.00 C ATOM 0 H THR A 17 -6.737 -3.866 7.920 1.00 0.00 H new ATOM 0 HA THR A 17 -8.870 -2.125 6.847 1.00 0.00 H new ATOM 0 HB THR A 17 -6.253 -1.075 7.857 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.952 -1.504 10.030 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.784 0.511 8.987 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.138 0.410 7.246 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.182 -0.432 8.416 1.00 0.00 H new ATOM 278 N PRO A 18 -7.820 -1.422 4.708 1.00 0.00 N ATOM 279 CA PRO A 18 -7.271 -1.033 3.396 1.00 0.00 C ATOM 280 C PRO A 18 -6.566 0.326 3.510 1.00 0.00 C ATOM 281 O PRO A 18 -6.114 0.708 4.571 1.00 0.00 O ATOM 282 CB PRO A 18 -8.515 -0.942 2.503 1.00 0.00 C ATOM 283 CG PRO A 18 -9.718 -0.719 3.451 1.00 0.00 C ATOM 284 CD PRO A 18 -9.272 -1.191 4.846 1.00 0.00 C ATOM 0 HA PRO A 18 -6.530 -1.730 3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.423 -0.121 1.792 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.643 -1.855 1.921 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -10.006 0.332 3.471 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.588 -1.281 3.112 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.484 -0.440 5.607 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.793 -2.101 5.143 1.00 0.00 H new ATOM 292 N CYS A 19 -6.480 1.065 2.437 1.00 0.00 N ATOM 293 CA CYS A 19 -5.829 2.383 2.495 1.00 0.00 C ATOM 294 C CYS A 19 -6.912 3.440 2.327 1.00 0.00 C ATOM 295 O CYS A 19 -8.028 3.155 1.943 1.00 0.00 O ATOM 296 CB CYS A 19 -4.801 2.509 1.365 1.00 0.00 C ATOM 297 SG CYS A 19 -4.028 0.901 1.051 1.00 0.00 S ATOM 0 H CYS A 19 -6.839 0.800 1.520 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.311 2.511 3.446 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.286 2.872 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.040 3.242 1.634 1.00 0.00 H new ATOM 302 N CYS A 20 -6.584 4.650 2.613 1.00 0.00 N ATOM 303 CA CYS A 20 -7.568 5.757 2.481 1.00 0.00 C ATOM 304 C CYS A 20 -7.464 6.330 1.084 1.00 0.00 C ATOM 305 O CYS A 20 -8.291 6.091 0.226 1.00 0.00 O ATOM 306 CB CYS A 20 -7.230 6.873 3.467 1.00 0.00 C ATOM 307 SG CYS A 20 -7.519 6.325 5.171 1.00 0.00 S ATOM 0 H CYS A 20 -5.661 4.935 2.940 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.569 5.373 2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.188 7.170 3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.839 7.752 3.253 1.00 0.00 H new ATOM 312 N ARG A 21 -6.443 7.106 0.872 1.00 0.00 N ATOM 313 CA ARG A 21 -6.235 7.742 -0.445 1.00 0.00 C ATOM 314 C ARG A 21 -6.627 6.777 -1.565 1.00 0.00 C ATOM 315 O ARG A 21 -7.066 7.183 -2.624 1.00 0.00 O ATOM 316 CB ARG A 21 -4.765 8.133 -0.598 1.00 0.00 C ATOM 317 CG ARG A 21 -4.619 9.649 -0.442 1.00 0.00 C ATOM 318 CD ARG A 21 -5.060 10.064 0.964 1.00 0.00 C ATOM 319 NE ARG A 21 -6.290 10.900 0.872 1.00 0.00 N ATOM 320 CZ ARG A 21 -6.618 11.686 1.861 1.00 0.00 C ATOM 321 NH1 ARG A 21 -5.718 12.455 2.411 1.00 0.00 N ATOM 322 NH2 ARG A 21 -7.847 11.703 2.299 1.00 0.00 N ATOM 0 H ARG A 21 -5.734 7.328 1.571 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.859 8.633 -0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.162 7.620 0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.395 7.820 -1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.584 9.944 -0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.223 10.162 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.253 9.180 1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.264 10.622 1.457 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.875 10.858 0.037 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.758 12.442 2.068 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.975 13.069 3.184 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.550 11.102 1.869 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.105 12.317 3.072 1.00 0.00 H new ATOM 336 N GLY A 22 -6.471 5.502 -1.341 1.00 0.00 N ATOM 337 CA GLY A 22 -6.833 4.510 -2.392 1.00 0.00 C ATOM 338 C GLY A 22 -5.593 3.699 -2.770 1.00 0.00 C ATOM 339 O GLY A 22 -5.465 3.223 -3.880 1.00 0.00 O ATOM 0 H GLY A 22 -6.108 5.104 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.618 3.847 -2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.229 5.021 -3.270 1.00 0.00 H new ATOM 343 N ARG A 23 -4.678 3.538 -1.854 1.00 0.00 N ATOM 344 CA ARG A 23 -3.448 2.757 -2.159 1.00 0.00 C ATOM 345 C ARG A 23 -3.757 1.263 -2.067 1.00 0.00 C ATOM 346 O ARG A 23 -4.896 0.861 -1.936 1.00 0.00 O ATOM 347 CB ARG A 23 -2.355 3.110 -1.148 1.00 0.00 C ATOM 348 CG ARG A 23 -2.002 4.594 -1.267 1.00 0.00 C ATOM 349 CD ARG A 23 -2.629 5.364 -0.104 1.00 0.00 C ATOM 350 NE ARG A 23 -1.605 6.250 0.513 1.00 0.00 N ATOM 351 CZ ARG A 23 -1.948 7.416 0.989 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.943 8.464 0.211 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.297 7.534 2.241 1.00 0.00 N ATOM 0 H ARG A 23 -4.730 3.914 -0.907 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.106 2.999 -3.166 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.696 2.887 -0.137 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.470 2.500 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.920 4.723 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.364 4.990 -2.216 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.472 5.957 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.019 4.668 0.639 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.633 5.945 0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.671 8.371 -0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.211 9.376 0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.302 6.715 2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.565 8.446 2.612 1.00 0.00 H new ATOM 367 N GLY A 24 -2.750 0.438 -2.130 1.00 0.00 N ATOM 368 CA GLY A 24 -2.983 -1.029 -2.040 1.00 0.00 C ATOM 369 C GLY A 24 -2.027 -1.630 -1.013 1.00 0.00 C ATOM 370 O GLY A 24 -0.844 -1.352 -1.011 1.00 0.00 O ATOM 0 H GLY A 24 -1.775 0.717 -2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.015 -1.228 -1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.828 -1.494 -3.014 1.00 0.00 H new ATOM 374 N CYS A 25 -2.531 -2.449 -0.137 1.00 0.00 N ATOM 375 CA CYS A 25 -1.652 -3.066 0.894 1.00 0.00 C ATOM 376 C CYS A 25 -0.645 -3.993 0.218 1.00 0.00 C ATOM 377 O CYS A 25 -0.882 -5.171 0.041 1.00 0.00 O ATOM 378 CB CYS A 25 -2.502 -3.855 1.877 1.00 0.00 C ATOM 379 SG CYS A 25 -1.651 -3.952 3.471 1.00 0.00 S ATOM 0 H CYS A 25 -3.513 -2.719 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.114 -2.284 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.473 -3.376 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.688 -4.857 1.491 1.00 0.00 H new ATOM 384 N ILE A 26 0.476 -3.458 -0.165 1.00 0.00 N ATOM 385 CA ILE A 26 1.515 -4.286 -0.839 1.00 0.00 C ATOM 386 C ILE A 26 2.479 -4.846 0.216 1.00 0.00 C ATOM 387 O ILE A 26 2.977 -4.127 1.060 1.00 0.00 O ATOM 388 CB ILE A 26 2.253 -3.410 -1.878 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.018 -3.986 -3.276 1.00 0.00 C ATOM 390 CG2 ILE A 26 3.763 -3.357 -1.606 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.516 -4.017 -3.569 1.00 0.00 C ATOM 0 H ILE A 26 0.721 -2.476 -0.040 1.00 0.00 H new ATOM 0 HA ILE A 26 1.061 -5.129 -1.360 1.00 0.00 H new ATOM 0 HB ILE A 26 1.859 -2.396 -1.806 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.532 -3.380 -4.022 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.433 -4.992 -3.341 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.246 -2.732 -2.357 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.940 -2.937 -0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.177 -4.364 -1.652 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.348 -4.427 -4.565 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.014 -4.641 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.115 -3.005 -3.521 1.00 0.00 H new ATOM 403 N CYS A 27 2.746 -6.123 0.171 1.00 0.00 N ATOM 404 CA CYS A 27 3.675 -6.729 1.168 1.00 0.00 C ATOM 405 C CYS A 27 5.058 -6.905 0.534 1.00 0.00 C ATOM 406 O CYS A 27 5.309 -6.451 -0.565 1.00 0.00 O ATOM 407 CB CYS A 27 3.133 -8.094 1.603 1.00 0.00 C ATOM 408 SG CYS A 27 3.099 -8.185 3.411 1.00 0.00 S ATOM 0 H CYS A 27 2.361 -6.774 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 27 3.755 -6.076 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.130 -8.243 1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.759 -8.890 1.200 1.00 0.00 H new ATOM 413 N SER A 28 5.957 -7.559 1.217 1.00 0.00 N ATOM 414 CA SER A 28 7.323 -7.763 0.653 1.00 0.00 C ATOM 415 C SER A 28 7.438 -9.180 0.093 1.00 0.00 C ATOM 416 O SER A 28 8.484 -9.794 0.140 1.00 0.00 O ATOM 417 CB SER A 28 8.359 -7.578 1.753 1.00 0.00 C ATOM 418 OG SER A 28 8.891 -6.262 1.685 1.00 0.00 O ATOM 0 H SER A 28 5.805 -7.961 2.142 1.00 0.00 H new ATOM 0 HA SER A 28 7.496 -7.038 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.904 -7.748 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.158 -8.311 1.642 1.00 0.00 H new ATOM 0 HG SER A 28 9.167 -5.974 2.580 1.00 0.00 H new ATOM 424 N ILE A 29 6.368 -9.695 -0.436 1.00 0.00 N ATOM 425 CA ILE A 29 6.383 -11.061 -1.006 1.00 0.00 C ATOM 426 C ILE A 29 6.581 -12.090 0.114 1.00 0.00 C ATOM 427 O ILE A 29 6.828 -13.254 -0.133 1.00 0.00 O ATOM 428 CB ILE A 29 7.485 -11.146 -2.064 1.00 0.00 C ATOM 429 CG1 ILE A 29 6.929 -11.878 -3.279 1.00 0.00 C ATOM 430 CG2 ILE A 29 8.722 -11.882 -1.538 1.00 0.00 C ATOM 431 CD1 ILE A 29 8.007 -11.980 -4.360 1.00 0.00 C ATOM 0 H ILE A 29 5.469 -9.217 -0.497 1.00 0.00 H new ATOM 0 HA ILE A 29 5.431 -11.284 -1.487 1.00 0.00 H new ATOM 0 HB ILE A 29 7.795 -10.135 -2.329 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.593 -12.874 -2.992 1.00 0.00 H new ATOM 0 HG13 ILE A 29 6.060 -11.348 -3.668 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.481 -11.921 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.119 -11.353 -0.672 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.446 -12.896 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.605 -12.504 -5.227 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.322 -10.979 -4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.863 -12.529 -3.969 1.00 0.00 H new ATOM 443 N MET A 30 6.469 -11.664 1.343 1.00 0.00 N ATOM 444 CA MET A 30 6.646 -12.609 2.482 1.00 0.00 C ATOM 445 C MET A 30 5.393 -12.587 3.366 1.00 0.00 C ATOM 446 O MET A 30 5.133 -13.511 4.111 1.00 0.00 O ATOM 447 CB MET A 30 7.862 -12.187 3.310 1.00 0.00 C ATOM 448 CG MET A 30 9.135 -12.724 2.655 1.00 0.00 C ATOM 449 SD MET A 30 10.384 -11.415 2.599 1.00 0.00 S ATOM 450 CE MET A 30 11.505 -12.218 1.427 1.00 0.00 C ATOM 0 H MET A 30 6.262 -10.701 1.607 1.00 0.00 H new ATOM 0 HA MET A 30 6.800 -13.617 2.097 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.907 -11.100 3.381 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.774 -12.570 4.327 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.513 -13.578 3.217 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.917 -13.077 1.647 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.364 -11.572 1.244 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.846 -13.167 1.841 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.981 -12.399 0.488 1.00 0.00 H new ATOM 460 N GLY A 31 4.617 -11.540 3.289 1.00 0.00 N ATOM 461 CA GLY A 31 3.385 -11.462 4.125 1.00 0.00 C ATOM 462 C GLY A 31 3.737 -10.909 5.507 1.00 0.00 C ATOM 463 O GLY A 31 3.075 -11.188 6.486 1.00 0.00 O ATOM 0 H GLY A 31 4.783 -10.736 2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.646 -10.821 3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.935 -12.450 4.221 1.00 0.00 H new ATOM 467 N THR A 32 4.780 -10.129 5.594 1.00 0.00 N ATOM 468 CA THR A 32 5.180 -9.563 6.909 1.00 0.00 C ATOM 469 C THR A 32 5.205 -8.037 6.825 1.00 0.00 C ATOM 470 O THR A 32 4.601 -7.348 7.623 1.00 0.00 O ATOM 471 CB THR A 32 6.571 -10.077 7.269 1.00 0.00 C ATOM 472 OG1 THR A 32 6.594 -11.494 7.163 1.00 0.00 O ATOM 473 CG2 THR A 32 6.912 -9.663 8.698 1.00 0.00 C ATOM 0 H THR A 32 5.372 -9.860 4.808 1.00 0.00 H new ATOM 0 HA THR A 32 4.465 -9.868 7.673 1.00 0.00 H new ATOM 0 HB THR A 32 7.305 -9.652 6.585 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.488 -11.825 7.392 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.905 -10.030 8.956 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.895 -8.576 8.776 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.179 -10.087 9.384 1.00 0.00 H new ATOM 481 N ASN A 33 5.912 -7.504 5.870 1.00 0.00 N ATOM 482 CA ASN A 33 5.994 -6.030 5.732 1.00 0.00 C ATOM 483 C ASN A 33 4.798 -5.510 4.934 1.00 0.00 C ATOM 484 O ASN A 33 4.941 -4.684 4.054 1.00 0.00 O ATOM 485 CB ASN A 33 7.287 -5.655 5.007 1.00 0.00 C ATOM 486 CG ASN A 33 8.386 -6.655 5.368 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.974 -7.269 4.498 1.00 0.00 O ATOM 488 ND2 ASN A 33 8.690 -6.848 6.621 1.00 0.00 N ATOM 0 H ASN A 33 6.440 -8.033 5.175 1.00 0.00 H new ATOM 0 HA ASN A 33 5.985 -5.581 6.725 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.124 -5.652 3.929 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.593 -4.647 5.286 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.421 -7.514 6.872 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.197 -6.333 7.351 1.00 0.00 H new ATOM 495 N CYS A 34 3.618 -5.980 5.230 1.00 0.00 N ATOM 496 CA CYS A 34 2.421 -5.500 4.485 1.00 0.00 C ATOM 497 C CYS A 34 2.177 -4.028 4.818 1.00 0.00 C ATOM 498 O CYS A 34 2.058 -3.655 5.968 1.00 0.00 O ATOM 499 CB CYS A 34 1.205 -6.333 4.886 1.00 0.00 C ATOM 500 SG CYS A 34 1.165 -7.849 3.897 1.00 0.00 S ATOM 0 H CYS A 34 3.431 -6.674 5.954 1.00 0.00 H new ATOM 0 HA CYS A 34 2.587 -5.604 3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.252 -6.579 5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.291 -5.760 4.732 1.00 0.00 H new ATOM 505 N GLU A 35 2.110 -3.186 3.822 1.00 0.00 N ATOM 506 CA GLU A 35 1.887 -1.744 4.080 1.00 0.00 C ATOM 507 C GLU A 35 1.052 -1.133 2.954 1.00 0.00 C ATOM 508 O GLU A 35 1.091 -1.574 1.823 1.00 0.00 O ATOM 509 CB GLU A 35 3.234 -1.023 4.146 1.00 0.00 C ATOM 510 CG GLU A 35 3.857 -1.214 5.530 1.00 0.00 C ATOM 511 CD GLU A 35 5.365 -1.429 5.386 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.753 -2.519 5.001 1.00 0.00 O ATOM 513 OE2 GLU A 35 6.105 -0.499 5.663 1.00 0.00 O ATOM 0 H GLU A 35 2.201 -3.441 2.839 1.00 0.00 H new ATOM 0 HA GLU A 35 1.358 -1.633 5.026 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.903 -1.413 3.379 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.099 0.039 3.941 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.661 -0.341 6.152 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.403 -2.070 6.030 1.00 0.00 H new ATOM 520 N CYS A 36 0.311 -0.103 3.257 1.00 0.00 N ATOM 521 CA CYS A 36 -0.514 0.560 2.208 1.00 0.00 C ATOM 522 C CYS A 36 0.382 1.511 1.416 1.00 0.00 C ATOM 523 O CYS A 36 0.817 2.531 1.921 1.00 0.00 O ATOM 524 CB CYS A 36 -1.645 1.357 2.866 1.00 0.00 C ATOM 525 SG CYS A 36 -3.178 0.393 2.813 1.00 0.00 S ATOM 0 H CYS A 36 0.241 0.309 4.188 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.946 -0.191 1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.386 1.591 3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.783 2.307 2.349 1.00 0.00 H new ATOM 530 N LYS A 37 0.673 1.179 0.185 1.00 0.00 N ATOM 531 CA LYS A 37 1.550 2.052 -0.640 1.00 0.00 C ATOM 532 C LYS A 37 0.811 2.457 -1.925 1.00 0.00 C ATOM 533 O LYS A 37 0.227 1.620 -2.584 1.00 0.00 O ATOM 534 CB LYS A 37 2.810 1.275 -1.012 1.00 0.00 C ATOM 535 CG LYS A 37 3.895 1.521 0.037 1.00 0.00 C ATOM 536 CD LYS A 37 5.003 0.477 -0.118 1.00 0.00 C ATOM 537 CE LYS A 37 5.352 -0.106 1.252 1.00 0.00 C ATOM 538 NZ LYS A 37 5.859 -1.497 1.086 1.00 0.00 N ATOM 0 H LYS A 37 0.338 0.337 -0.283 1.00 0.00 H new ATOM 0 HA LYS A 37 1.813 2.947 -0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.587 0.210 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.164 1.586 -1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.307 2.523 -0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.467 1.466 1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.677 -0.317 -0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.886 0.932 -0.567 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.106 0.511 1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.472 -0.103 1.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.485 -1.736 1.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.057 -2.159 1.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.390 -1.569 0.194 1.00 0.00 H new ATOM 552 N PRO A 38 0.859 3.729 -2.244 1.00 0.00 N ATOM 553 CA PRO A 38 0.204 4.272 -3.444 1.00 0.00 C ATOM 554 C PRO A 38 1.058 4.030 -4.696 1.00 0.00 C ATOM 555 O PRO A 38 1.450 4.958 -5.375 1.00 0.00 O ATOM 556 CB PRO A 38 0.103 5.772 -3.151 1.00 0.00 C ATOM 557 CG PRO A 38 1.192 6.083 -2.098 1.00 0.00 C ATOM 558 CD PRO A 38 1.557 4.743 -1.433 1.00 0.00 C ATOM 0 HA PRO A 38 -0.761 3.805 -3.641 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.260 6.357 -4.057 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.887 6.029 -2.774 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.067 6.534 -2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.824 6.795 -1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.635 4.580 -1.434 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.231 4.714 -0.393 1.00 0.00 H new