USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 1.2 (180deg=1.13) USER MOD Single : A 18 SER OG : rot 160:sc= 0.18 USER MOD Single : A 19 GLN : amide:sc= 0.652 K(o=0.65,f=-0.58) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= 1.44 (180deg=1.28) USER MOD Single : A 25 ASN : amide:sc=-0.00478 X(o=-0.0048,f=-0.0048) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N MET A 5 27.497 23.068 30.794 1.00 0.00 N ATOM 39 CA MET A 5 28.652 23.150 29.893 1.00 0.00 C ATOM 40 C MET A 5 28.241 23.000 28.416 1.00 0.00 C ATOM 41 O MET A 5 27.379 22.168 28.124 1.00 0.00 O ATOM 42 CB MET A 5 29.643 22.035 30.244 1.00 0.00 C ATOM 43 CG MET A 5 30.231 22.206 31.643 1.00 0.00 C ATOM 44 SD MET A 5 31.586 21.064 32.000 1.00 0.00 S ATOM 45 CE MET A 5 31.958 21.583 33.690 1.00 0.00 C ATOM 0 HA MET A 5 29.106 24.132 30.022 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.140 21.070 30.178 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.450 22.024 29.511 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.590 23.229 31.755 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.441 22.062 32.380 1.00 0.00 H new ATOM 0 HE1 MET A 5 32.779 20.983 34.082 1.00 0.00 H new ATOM 0 HE2 MET A 5 32.243 22.635 33.693 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.076 21.445 34.316 1.00 0.00 H new ATOM 55 N PRO A 6 28.880 23.705 27.457 1.00 0.00 N ATOM 56 CA PRO A 6 28.391 23.776 26.075 1.00 0.00 C ATOM 57 C PRO A 6 28.235 22.424 25.371 1.00 0.00 C ATOM 58 O PRO A 6 27.256 22.208 24.654 1.00 0.00 O ATOM 59 CB PRO A 6 29.380 24.667 25.318 1.00 0.00 C ATOM 60 CG PRO A 6 30.162 25.425 26.388 1.00 0.00 C ATOM 61 CD PRO A 6 30.043 24.566 27.643 1.00 0.00 C ATOM 0 HA PRO A 6 27.378 24.179 26.089 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.047 24.070 24.696 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.857 25.356 24.655 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.204 25.557 26.097 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.748 26.420 26.550 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.944 23.971 27.791 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.924 25.190 28.529 1.00 0.00 H new ATOM 69 N GLU A 7 29.162 21.494 25.600 1.00 0.00 N ATOM 70 CA GLU A 7 29.146 20.153 25.045 1.00 0.00 C ATOM 71 C GLU A 7 28.025 19.253 25.596 1.00 0.00 C ATOM 72 O GLU A 7 27.502 18.424 24.853 1.00 0.00 O ATOM 73 CB GLU A 7 30.548 19.578 25.276 1.00 0.00 C ATOM 74 CG GLU A 7 31.009 19.496 26.742 1.00 0.00 C ATOM 75 CD GLU A 7 32.483 19.087 26.795 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.355 19.990 26.737 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.756 17.861 26.851 1.00 0.00 O ATOM 0 H GLU A 7 29.970 21.666 26.198 1.00 0.00 H new ATOM 0 HA GLU A 7 28.910 20.196 23.982 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.584 18.576 24.848 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.264 20.186 24.724 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.871 20.460 27.232 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.401 18.773 27.285 1.00 0.00 H new ATOM 84 N TYR A 8 27.595 19.443 26.849 1.00 0.00 N ATOM 85 CA TYR A 8 26.438 18.742 27.428 1.00 0.00 C ATOM 86 C TYR A 8 25.123 19.435 27.028 1.00 0.00 C ATOM 87 O TYR A 8 24.120 18.767 26.766 1.00 0.00 O ATOM 88 CB TYR A 8 26.628 18.650 28.952 1.00 0.00 C ATOM 89 CG TYR A 8 25.613 17.803 29.711 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.383 18.362 30.115 1.00 0.00 C ATOM 91 CD2 TYR A 8 25.930 16.481 30.088 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.487 17.621 30.911 1.00 0.00 C ATOM 93 CE2 TYR A 8 25.031 15.733 30.878 1.00 0.00 C ATOM 94 CZ TYR A 8 23.808 16.303 31.299 1.00 0.00 C ATOM 95 OH TYR A 8 22.957 15.586 32.082 1.00 0.00 O ATOM 0 H TYR A 8 28.042 20.092 27.496 1.00 0.00 H new ATOM 0 HA TYR A 8 26.373 17.728 27.034 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.623 18.250 29.149 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.604 19.660 29.361 1.00 0.00 H new ATOM 0 HD1 TYR A 8 24.126 19.366 29.812 1.00 0.00 H new ATOM 0 HD2 TYR A 8 26.864 16.040 29.771 1.00 0.00 H new ATOM 0 HE1 TYR A 8 22.553 18.063 31.225 1.00 0.00 H new ATOM 0 HE2 TYR A 8 25.279 14.721 31.162 1.00 0.00 H new ATOM 0 HH TYR A 8 23.337 14.698 32.251 1.00 0.00 H new ATOM 105 N CYS A 9 25.142 20.768 26.884 1.00 0.00 N ATOM 106 CA CYS A 9 23.999 21.559 26.429 1.00 0.00 C ATOM 107 C CYS A 9 23.595 21.262 24.978 1.00 0.00 C ATOM 108 O CYS A 9 22.410 21.311 24.655 1.00 0.00 O ATOM 109 CB CYS A 9 24.325 23.047 26.602 1.00 0.00 C ATOM 110 SG CYS A 9 24.479 23.588 28.323 1.00 0.00 S ATOM 0 H CYS A 9 25.968 21.332 27.085 1.00 0.00 H new ATOM 0 HA CYS A 9 23.141 21.282 27.041 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.258 23.264 26.081 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.545 23.635 26.118 1.00 0.00 H new ATOM 115 N ALA A 10 24.552 20.905 24.119 1.00 0.00 N ATOM 116 CA ALA A 10 24.330 20.485 22.733 1.00 0.00 C ATOM 117 C ALA A 10 24.321 18.949 22.532 1.00 0.00 C ATOM 118 O ALA A 10 24.466 18.436 21.416 1.00 0.00 O ATOM 119 CB ALA A 10 25.365 21.215 21.888 1.00 0.00 C ATOM 0 H ALA A 10 25.538 20.900 24.378 1.00 0.00 H new ATOM 0 HA ALA A 10 23.324 20.760 22.415 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.243 20.936 20.841 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.229 22.291 21.995 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.366 20.941 22.222 1.00 0.00 H new ATOM 125 N GLY A 11 24.160 18.201 23.625 1.00 0.00 N ATOM 126 CA GLY A 11 23.991 16.742 23.624 1.00 0.00 C ATOM 127 C GLY A 11 22.652 16.278 23.028 1.00 0.00 C ATOM 128 O GLY A 11 22.628 15.301 22.280 1.00 0.00 O ATOM 0 H GLY A 11 24.143 18.602 24.563 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.807 16.291 23.059 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.070 16.375 24.647 1.00 0.00 H new ATOM 132 N GLN A 12 21.556 16.990 23.325 1.00 0.00 N ATOM 133 CA GLN A 12 20.183 16.697 22.875 1.00 0.00 C ATOM 134 C GLN A 12 19.474 17.908 22.210 1.00 0.00 C ATOM 135 O GLN A 12 18.266 17.850 21.959 1.00 0.00 O ATOM 136 CB GLN A 12 19.355 16.186 24.076 1.00 0.00 C ATOM 137 CG GLN A 12 19.979 15.040 24.898 1.00 0.00 C ATOM 138 CD GLN A 12 19.993 13.679 24.197 1.00 0.00 C ATOM 139 OE1 GLN A 12 19.003 13.206 23.650 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.097 12.973 24.227 1.00 0.00 N ATOM 0 H GLN A 12 21.602 17.823 23.911 1.00 0.00 H new ATOM 0 HA GLN A 12 20.255 15.932 22.102 1.00 0.00 H new ATOM 0 HB2 GLN A 12 19.170 17.026 24.746 1.00 0.00 H new ATOM 0 HB3 GLN A 12 18.385 15.853 23.706 1.00 0.00 H new ATOM 0 HG2 GLN A 12 21.003 15.311 25.154 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.431 14.944 25.835 1.00 0.00 H new ATOM 0 HE21 GLN A 12 21.931 13.350 24.677 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.122 12.047 23.800 1.00 0.00 H new ATOM 149 N CYS A 13 20.173 19.028 21.970 1.00 0.00 N ATOM 150 CA CYS A 13 19.609 20.316 21.522 1.00 0.00 C ATOM 151 C CYS A 13 20.465 20.969 20.417 1.00 0.00 C ATOM 152 O CYS A 13 21.698 20.966 20.498 1.00 0.00 O ATOM 153 CB CYS A 13 19.464 21.232 22.753 1.00 0.00 C ATOM 154 SG CYS A 13 18.314 20.567 23.998 1.00 0.00 S ATOM 0 H CYS A 13 21.186 19.065 22.086 1.00 0.00 H new ATOM 0 HA CYS A 13 18.630 20.148 21.074 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.443 21.376 23.210 1.00 0.00 H new ATOM 0 HB3 CYS A 13 19.115 22.213 22.431 1.00 0.00 H new ATOM 159 N ARG A 14 19.827 21.556 19.396 1.00 0.00 N ATOM 160 CA ARG A 14 20.452 22.258 18.251 1.00 0.00 C ATOM 161 C ARG A 14 20.173 23.771 18.292 1.00 0.00 C ATOM 162 O ARG A 14 19.421 24.260 19.138 1.00 0.00 O ATOM 163 CB ARG A 14 19.972 21.632 16.918 1.00 0.00 C ATOM 164 CG ARG A 14 20.368 20.156 16.731 1.00 0.00 C ATOM 165 CD ARG A 14 20.082 19.664 15.300 1.00 0.00 C ATOM 166 NE ARG A 14 20.248 18.202 15.188 1.00 0.00 N ATOM 167 CZ ARG A 14 21.361 17.521 14.987 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.490 18.038 14.608 1.00 0.00 N ATOM 169 NH2 ARG A 14 21.374 16.244 15.182 1.00 0.00 N ATOM 0 H ARG A 14 18.809 21.558 19.337 1.00 0.00 H new ATOM 0 HA ARG A 14 21.532 22.134 18.323 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.887 21.714 16.862 1.00 0.00 H new ATOM 0 HB3 ARG A 14 20.379 22.213 16.090 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.428 20.033 16.952 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.820 19.540 17.444 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.066 19.939 15.016 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.754 20.162 14.602 1.00 0.00 H new ATOM 0 HE ARG A 14 19.396 17.648 15.277 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.561 19.042 14.443 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.306 17.440 14.475 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.527 15.766 15.490 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.231 15.713 15.028 1.00 0.00 H new ATOM 183 N GLY A 15 20.783 24.519 17.374 1.00 0.00 N ATOM 184 CA GLY A 15 20.618 25.973 17.244 1.00 0.00 C ATOM 185 C GLY A 15 21.486 26.773 18.222 1.00 0.00 C ATOM 186 O GLY A 15 22.494 26.272 18.721 1.00 0.00 O ATOM 0 H GLY A 15 21.421 24.126 16.682 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.864 26.270 16.224 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.571 26.229 17.406 1.00 0.00 H new ATOM 190 N LYS A 16 21.096 28.024 18.488 1.00 0.00 N ATOM 191 CA LYS A 16 21.780 28.964 19.386 1.00 0.00 C ATOM 192 C LYS A 16 20.934 29.278 20.618 1.00 0.00 C ATOM 193 O LYS A 16 21.456 29.206 21.727 1.00 0.00 O ATOM 194 CB LYS A 16 22.141 30.222 18.569 1.00 0.00 C ATOM 195 CG LYS A 16 22.681 31.428 19.358 1.00 0.00 C ATOM 196 CD LYS A 16 23.883 31.112 20.261 1.00 0.00 C ATOM 197 CE LYS A 16 24.541 32.361 20.866 1.00 0.00 C ATOM 198 NZ LYS A 16 23.589 33.260 21.563 1.00 0.00 N ATOM 0 H LYS A 16 20.260 28.428 18.066 1.00 0.00 H new ATOM 0 HA LYS A 16 22.696 28.520 19.776 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.886 29.942 17.824 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.252 30.542 18.026 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.968 32.208 18.653 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.877 31.833 19.973 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.558 30.455 21.068 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.627 30.563 19.683 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.313 32.049 21.569 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.039 32.919 20.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 24.114 34.026 22.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 22.927 33.667 20.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.058 32.719 22.275 1.00 0.00 H new ATOM 212 N VAL A 17 19.640 29.571 20.453 1.00 0.00 N ATOM 213 CA VAL A 17 18.775 30.069 21.536 1.00 0.00 C ATOM 214 C VAL A 17 18.673 29.069 22.684 1.00 0.00 C ATOM 215 O VAL A 17 18.809 29.446 23.849 1.00 0.00 O ATOM 216 CB VAL A 17 17.369 30.408 20.992 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.407 30.842 22.104 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.427 31.538 19.959 1.00 0.00 C ATOM 0 H VAL A 17 19.157 29.470 19.560 1.00 0.00 H new ATOM 0 HA VAL A 17 19.232 30.977 21.929 1.00 0.00 H new ATOM 0 HB VAL A 17 17.002 29.491 20.531 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.432 31.070 21.673 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.303 30.036 22.831 1.00 0.00 H new ATOM 0 HG13 VAL A 17 16.801 31.729 22.600 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.421 31.752 19.597 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.844 32.433 20.422 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.057 31.235 19.123 1.00 0.00 H new ATOM 228 N SER A 18 18.472 27.792 22.364 1.00 0.00 N ATOM 229 CA SER A 18 18.294 26.737 23.359 1.00 0.00 C ATOM 230 C SER A 18 19.627 26.265 23.943 1.00 0.00 C ATOM 231 O SER A 18 19.734 26.098 25.159 1.00 0.00 O ATOM 232 CB SER A 18 17.484 25.597 22.750 1.00 0.00 C ATOM 233 OG SER A 18 16.941 24.837 23.800 1.00 0.00 O ATOM 0 H SER A 18 18.428 27.459 21.401 1.00 0.00 H new ATOM 0 HA SER A 18 17.735 27.141 24.204 1.00 0.00 H new ATOM 0 HB2 SER A 18 16.690 25.991 22.115 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.118 24.975 22.118 1.00 0.00 H new ATOM 0 HG SER A 18 16.181 24.315 23.467 1.00 0.00 H new ATOM 239 N GLN A 19 20.689 26.167 23.127 1.00 0.00 N ATOM 240 CA GLN A 19 22.030 25.917 23.638 1.00 0.00 C ATOM 241 C GLN A 19 22.487 27.010 24.624 1.00 0.00 C ATOM 242 O GLN A 19 22.921 26.677 25.725 1.00 0.00 O ATOM 243 CB GLN A 19 23.008 25.804 22.475 1.00 0.00 C ATOM 244 CG GLN A 19 22.640 24.586 21.624 1.00 0.00 C ATOM 245 CD GLN A 19 23.711 24.242 20.627 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.717 24.913 20.442 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.532 23.142 19.957 1.00 0.00 N ATOM 0 H GLN A 19 20.636 26.258 22.112 1.00 0.00 H new ATOM 0 HA GLN A 19 22.009 24.978 24.190 1.00 0.00 H new ATOM 0 HB2 GLN A 19 22.976 26.709 21.869 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.027 25.706 22.849 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.465 23.730 22.276 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.706 24.782 21.097 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.693 22.582 20.111 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.230 22.839 19.278 1.00 0.00 H new ATOM 256 N ASP A 20 22.343 28.305 24.290 1.00 0.00 N ATOM 257 CA ASP A 20 22.751 29.393 25.202 1.00 0.00 C ATOM 258 C ASP A 20 21.825 29.547 26.419 1.00 0.00 C ATOM 259 O ASP A 20 22.260 30.014 27.477 1.00 0.00 O ATOM 260 CB ASP A 20 23.030 30.724 24.471 1.00 0.00 C ATOM 261 CG ASP A 20 21.846 31.685 24.288 1.00 0.00 C ATOM 262 OD1 ASP A 20 21.198 32.085 25.289 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.629 32.151 23.150 1.00 0.00 O ATOM 0 H ASP A 20 21.951 28.624 23.404 1.00 0.00 H new ATOM 0 HA ASP A 20 23.711 29.082 25.613 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.812 31.252 25.017 1.00 0.00 H new ATOM 0 HB3 ASP A 20 23.431 30.490 23.485 1.00 0.00 H new ATOM 268 N TYR A 21 20.575 29.082 26.322 1.00 0.00 N ATOM 269 CA TYR A 21 19.710 28.948 27.491 1.00 0.00 C ATOM 270 C TYR A 21 20.347 27.973 28.482 1.00 0.00 C ATOM 271 O TYR A 21 20.489 28.311 29.652 1.00 0.00 O ATOM 272 CB TYR A 21 18.290 28.527 27.099 1.00 0.00 C ATOM 273 CG TYR A 21 17.262 28.812 28.177 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.657 30.081 28.244 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.881 27.808 29.085 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.674 30.343 29.217 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.873 28.051 30.037 1.00 0.00 C ATOM 278 CZ TYR A 21 15.288 29.331 30.124 1.00 0.00 C ATOM 279 OH TYR A 21 14.364 29.606 31.084 1.00 0.00 O ATOM 0 H TYR A 21 20.143 28.793 25.444 1.00 0.00 H new ATOM 0 HA TYR A 21 19.613 29.920 27.975 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.003 29.048 26.186 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.284 27.461 26.873 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.947 30.854 27.548 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.365 26.843 29.052 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.214 31.319 29.270 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.549 27.261 30.698 1.00 0.00 H new ATOM 0 HH TYR A 21 14.207 28.805 31.626 1.00 0.00 H new ATOM 289 N CYS A 22 20.884 26.841 28.016 1.00 0.00 N ATOM 290 CA CYS A 22 21.573 25.891 28.880 1.00 0.00 C ATOM 291 C CYS A 22 22.913 26.431 29.419 1.00 0.00 C ATOM 292 O CYS A 22 23.246 26.144 30.568 1.00 0.00 O ATOM 293 CB CYS A 22 21.709 24.576 28.115 1.00 0.00 C ATOM 294 SG CYS A 22 22.592 23.265 28.987 1.00 0.00 S ATOM 0 H CYS A 22 20.851 26.563 27.035 1.00 0.00 H new ATOM 0 HA CYS A 22 20.985 25.720 29.782 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.711 24.215 27.865 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.222 24.773 27.174 1.00 0.00 H new ATOM 299 N LEU A 23 23.636 27.290 28.683 1.00 0.00 N ATOM 300 CA LEU A 23 24.871 27.928 29.193 1.00 0.00 C ATOM 301 C LEU A 23 24.633 28.820 30.423 1.00 0.00 C ATOM 302 O LEU A 23 25.558 29.048 31.210 1.00 0.00 O ATOM 303 CB LEU A 23 25.553 28.771 28.100 1.00 0.00 C ATOM 304 CG LEU A 23 25.998 27.993 26.856 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.670 28.937 25.859 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.976 26.865 27.177 1.00 0.00 C ATOM 0 H LEU A 23 23.390 27.562 27.731 1.00 0.00 H new ATOM 0 HA LEU A 23 25.517 27.103 29.494 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.866 29.558 27.790 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.425 29.261 28.533 1.00 0.00 H new ATOM 0 HG LEU A 23 25.095 27.551 26.434 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.982 28.375 24.979 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.966 29.714 25.562 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.542 29.397 26.324 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.254 26.352 26.257 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.869 27.280 27.645 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.504 26.157 27.859 1.00 0.00 H new ATOM 318 N LYS A 24 23.407 29.332 30.589 1.00 0.00 N ATOM 319 CA LYS A 24 22.978 30.130 31.752 1.00 0.00 C ATOM 320 C LYS A 24 22.181 29.315 32.783 1.00 0.00 C ATOM 321 O LYS A 24 22.427 29.431 33.986 1.00 0.00 O ATOM 322 CB LYS A 24 22.176 31.342 31.246 1.00 0.00 C ATOM 323 CG LYS A 24 23.081 32.334 30.494 1.00 0.00 C ATOM 324 CD LYS A 24 22.325 33.546 29.929 1.00 0.00 C ATOM 325 CE LYS A 24 21.992 33.434 28.434 1.00 0.00 C ATOM 326 NZ LYS A 24 20.963 32.410 28.142 1.00 0.00 N ATOM 0 H LYS A 24 22.664 29.201 29.902 1.00 0.00 H new ATOM 0 HA LYS A 24 23.868 30.468 32.283 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.377 31.003 30.587 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.702 31.845 32.089 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.862 32.685 31.169 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.578 31.812 29.676 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.398 33.676 30.488 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.924 34.442 30.091 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.645 34.402 28.072 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.901 33.194 27.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.574 32.570 27.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.393 31.464 28.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.199 32.476 28.844 1.00 0.00 H new ATOM 340 N ASN A 25 21.255 28.489 32.301 1.00 0.00 N ATOM 341 CA ASN A 25 20.138 27.904 33.047 1.00 0.00 C ATOM 342 C ASN A 25 20.210 26.368 33.194 1.00 0.00 C ATOM 343 O ASN A 25 19.393 25.783 33.900 1.00 0.00 O ATOM 344 CB ASN A 25 18.854 28.336 32.309 1.00 0.00 C ATOM 345 CG ASN A 25 17.619 28.193 33.172 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.884 27.223 33.080 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.389 29.133 34.057 1.00 0.00 N ATOM 0 H ASN A 25 21.262 28.192 31.325 1.00 0.00 H new ATOM 0 HA ASN A 25 20.165 28.267 34.075 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.953 29.373 31.989 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.736 27.735 31.408 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.586 29.060 34.682 1.00 0.00 H new ATOM 0 HD22 ASN A 25 18.013 29.937 34.121 1.00 0.00 H new ATOM 354 N CYS A 26 21.158 25.703 32.528 1.00 0.00 N ATOM 355 CA CYS A 26 21.373 24.245 32.507 1.00 0.00 C ATOM 356 C CYS A 26 20.220 23.384 31.926 1.00 0.00 C ATOM 357 O CYS A 26 20.264 22.151 31.995 1.00 0.00 O ATOM 358 CB CYS A 26 21.882 23.739 33.868 1.00 0.00 C ATOM 359 SG CYS A 26 22.879 24.874 34.883 1.00 0.00 S ATOM 0 H CYS A 26 21.841 26.195 31.952 1.00 0.00 H new ATOM 0 HA CYS A 26 22.160 24.096 31.768 1.00 0.00 H new ATOM 0 HB2 CYS A 26 21.016 23.437 34.457 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.475 22.842 33.690 1.00 0.00 H new ATOM 0 HG CYS A 26 23.217 24.283 35.990 1.00 0.00 H new ATOM 364 N ARG A 27 19.209 24.013 31.312 1.00 0.00 N ATOM 365 CA ARG A 27 18.109 23.375 30.564 1.00 0.00 C ATOM 366 C ARG A 27 18.102 23.847 29.111 1.00 0.00 C ATOM 367 O ARG A 27 18.625 24.914 28.816 1.00 0.00 O ATOM 368 CB ARG A 27 16.738 23.713 31.179 1.00 0.00 C ATOM 369 CG ARG A 27 16.643 23.647 32.711 1.00 0.00 C ATOM 370 CD ARG A 27 15.206 23.788 33.247 1.00 0.00 C ATOM 371 NE ARG A 27 14.417 24.832 32.562 1.00 0.00 N ATOM 372 CZ ARG A 27 13.585 24.671 31.546 1.00 0.00 C ATOM 373 NH1 ARG A 27 13.307 23.522 31.003 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.985 25.686 31.012 1.00 0.00 N ATOM 0 H ARG A 27 19.129 25.030 31.322 1.00 0.00 H new ATOM 0 HA ARG A 27 18.276 22.299 30.614 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.460 24.718 30.862 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.998 23.031 30.761 1.00 0.00 H new ATOM 0 HG2 ARG A 27 17.057 22.698 33.052 1.00 0.00 H new ATOM 0 HG3 ARG A 27 17.261 24.437 33.139 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.694 22.831 33.144 1.00 0.00 H new ATOM 0 HD3 ARG A 27 15.246 24.015 34.312 1.00 0.00 H new ATOM 0 HE ARG A 27 14.526 25.784 32.912 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.741 22.671 31.360 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.655 23.472 30.221 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.151 26.625 31.374 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.346 25.547 30.229 1.00 0.00 H new ATOM 388 N CYS A 28 17.427 23.123 28.229 1.00 0.00 N ATOM 389 CA CYS A 28 16.986 23.640 26.933 1.00 0.00 C ATOM 390 C CYS A 28 15.676 24.442 27.108 1.00 0.00 C ATOM 391 O CYS A 28 14.879 24.139 27.999 1.00 0.00 O ATOM 392 CB CYS A 28 16.916 22.467 25.948 1.00 0.00 C ATOM 393 SG CYS A 28 18.553 21.737 25.644 1.00 0.00 S ATOM 0 H CYS A 28 17.166 22.150 28.391 1.00 0.00 H new ATOM 0 HA CYS A 28 17.691 24.354 26.508 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.245 21.703 26.341 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.491 22.810 25.005 1.00 0.00 H new ATOM 398 N ILE A 29 15.470 25.488 26.299 1.00 0.00 N ATOM 399 CA ILE A 29 14.664 26.685 26.650 1.00 0.00 C ATOM 400 C ILE A 29 13.191 26.455 27.036 1.00 0.00 C ATOM 401 O ILE A 29 12.630 27.209 27.834 1.00 0.00 O ATOM 402 CB ILE A 29 14.836 27.779 25.562 1.00 0.00 C ATOM 403 CG1 ILE A 29 14.109 29.075 25.977 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.397 27.354 24.147 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.612 30.336 25.264 1.00 0.00 C ATOM 0 H ILE A 29 15.864 25.536 25.359 1.00 0.00 H new ATOM 0 HA ILE A 29 15.081 27.030 27.596 1.00 0.00 H new ATOM 0 HB ILE A 29 15.910 27.953 25.498 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.044 28.960 25.778 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.220 29.211 27.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.553 28.181 23.454 1.00 0.00 H new ATOM 0 HG22 ILE A 29 14.986 26.495 23.826 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.341 27.085 24.159 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.048 31.201 25.613 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.670 30.480 25.483 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.476 30.225 24.188 1.00 0.00 H new