USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 6 TYR OH : rot 180:sc= -1.17 USER MOD Single : A 9 THR OG1 : rot -17:sc= 0.193 USER MOD Single : A 10 ASN : amide:sc=-0.00482 X(o=-0.0048,f=-0.0048) USER MOD Single : A 13 LYS NZ :NH3+ 161:sc= -1.36 (180deg=-3.09) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.115 USER MOD Single : A 31 SER OG : rot -24:sc= 0.988 USER MOD Single : A 32 LYS NZ :NH3+ -127:sc= -0.322 (180deg=-0.68) USER MOD Single : A 36 ASN : amide:sc= -1.15 K(o=-1.2,f=-3.7!) USER MOD Single : A 37 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0749) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.95 F(o=-6.8!,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.547 -5.753 -2.400 1.00 0.00 N ATOM 54 CA CYS A 5 10.405 -6.330 -3.192 1.00 0.00 C ATOM 55 C CYS A 5 10.856 -7.577 -3.945 1.00 0.00 C ATOM 56 O CYS A 5 12.003 -7.713 -4.324 1.00 0.00 O ATOM 57 CB CYS A 5 9.963 -5.239 -4.178 1.00 0.00 C ATOM 58 SG CYS A 5 8.395 -5.727 -4.950 1.00 0.00 S ATOM 0 HA CYS A 5 9.584 -6.626 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.845 -4.289 -3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.727 -5.092 -4.941 1.00 0.00 H new ATOM 63 N TYR A 6 9.947 -8.485 -4.170 1.00 0.00 N ATOM 64 CA TYR A 6 10.295 -9.734 -4.909 1.00 0.00 C ATOM 65 C TYR A 6 9.163 -10.057 -5.885 1.00 0.00 C ATOM 66 O TYR A 6 8.075 -9.514 -5.777 1.00 0.00 O ATOM 67 CB TYR A 6 10.491 -10.823 -3.835 1.00 0.00 C ATOM 68 CG TYR A 6 9.180 -11.295 -3.269 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.496 -12.336 -3.892 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.666 -10.709 -2.112 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.289 -12.795 -3.362 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.454 -11.164 -1.577 1.00 0.00 C ATOM 73 CZ TYR A 6 6.764 -12.208 -2.204 1.00 0.00 C ATOM 74 OH TYR A 6 5.570 -12.659 -1.679 1.00 0.00 O ATOM 0 H TYR A 6 8.974 -8.416 -3.873 1.00 0.00 H new ATOM 0 HA TYR A 6 11.204 -9.647 -5.504 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.025 -11.669 -4.269 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.114 -10.432 -3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.900 -12.788 -4.786 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.202 -9.905 -1.629 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.760 -13.603 -3.845 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.053 -10.710 -0.683 1.00 0.00 H new ATOM 0 HH TYR A 6 5.351 -12.144 -0.875 1.00 0.00 H new ATOM 84 N GLU A 7 9.400 -10.897 -6.854 1.00 0.00 N ATOM 85 CA GLU A 7 8.318 -11.186 -7.837 1.00 0.00 C ATOM 86 C GLU A 7 8.010 -12.678 -7.891 1.00 0.00 C ATOM 87 O GLU A 7 8.857 -13.516 -7.651 1.00 0.00 O ATOM 88 CB GLU A 7 8.885 -10.692 -9.174 1.00 0.00 C ATOM 89 CG GLU A 7 9.864 -11.689 -9.774 1.00 0.00 C ATOM 90 CD GLU A 7 10.695 -10.999 -10.857 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.279 -9.969 -10.562 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.734 -11.513 -11.963 1.00 0.00 O ATOM 0 H GLU A 7 10.280 -11.389 -7.007 1.00 0.00 H new ATOM 0 HA GLU A 7 7.378 -10.699 -7.577 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.068 -10.519 -9.874 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.386 -9.735 -9.025 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.517 -12.086 -8.997 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.324 -12.535 -10.199 1.00 0.00 H new ATOM 99 N GLY A 8 6.792 -13.007 -8.222 1.00 0.00 N ATOM 100 CA GLY A 8 6.405 -14.441 -8.314 1.00 0.00 C ATOM 101 C GLY A 8 4.901 -14.632 -8.081 1.00 0.00 C ATOM 102 O GLY A 8 4.081 -14.111 -8.812 1.00 0.00 O ATOM 0 H GLY A 8 6.047 -12.343 -8.433 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.675 -14.830 -9.296 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.965 -15.018 -7.578 1.00 0.00 H new ATOM 106 N THR A 9 4.534 -15.411 -7.091 1.00 0.00 N ATOM 107 CA THR A 9 3.094 -15.676 -6.838 1.00 0.00 C ATOM 108 C THR A 9 2.847 -16.049 -5.353 1.00 0.00 C ATOM 109 O THR A 9 1.898 -16.741 -5.041 1.00 0.00 O ATOM 110 CB THR A 9 2.829 -16.896 -7.705 1.00 0.00 C ATOM 111 OG1 THR A 9 3.102 -16.578 -9.063 1.00 0.00 O ATOM 112 CG2 THR A 9 1.374 -17.366 -7.569 1.00 0.00 C ATOM 0 H THR A 9 5.177 -15.873 -6.448 1.00 0.00 H new ATOM 0 HA THR A 9 2.461 -14.815 -7.054 1.00 0.00 H new ATOM 0 HB THR A 9 3.481 -17.704 -7.372 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.133 -15.604 -9.171 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.213 -18.240 -8.200 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.171 -17.627 -6.530 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.703 -16.566 -7.880 1.00 0.00 H new ATOM 120 N ASN A 10 3.710 -15.656 -4.440 1.00 0.00 N ATOM 121 CA ASN A 10 3.514 -16.071 -3.003 1.00 0.00 C ATOM 122 C ASN A 10 2.375 -15.328 -2.309 1.00 0.00 C ATOM 123 O ASN A 10 1.903 -15.736 -1.266 1.00 0.00 O ATOM 124 CB ASN A 10 4.846 -15.782 -2.327 1.00 0.00 C ATOM 125 CG ASN A 10 4.853 -16.400 -0.920 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.009 -17.597 -0.781 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.673 -15.645 0.139 1.00 0.00 N ATOM 0 H ASN A 10 4.529 -15.076 -4.620 1.00 0.00 H new ATOM 0 HA ASN A 10 3.228 -17.121 -2.944 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.663 -16.193 -2.920 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.008 -14.706 -2.264 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.665 -16.064 1.069 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.541 -14.639 0.032 1.00 0.00 H new ATOM 134 N CYS A 11 1.908 -14.283 -2.889 1.00 0.00 N ATOM 135 CA CYS A 11 0.760 -13.536 -2.288 1.00 0.00 C ATOM 136 C CYS A 11 -0.381 -13.505 -3.262 1.00 0.00 C ATOM 137 O CYS A 11 -1.231 -12.636 -3.223 1.00 0.00 O ATOM 138 CB CYS A 11 1.265 -12.125 -1.980 1.00 0.00 C ATOM 139 SG CYS A 11 2.242 -12.125 -0.450 1.00 0.00 S ATOM 0 H CYS A 11 2.264 -13.897 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 11 0.398 -14.012 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.873 -11.760 -2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.421 -11.443 -1.880 1.00 0.00 H new ATOM 144 N GLY A 12 -0.408 -14.449 -4.141 1.00 0.00 N ATOM 145 CA GLY A 12 -1.502 -14.469 -5.122 1.00 0.00 C ATOM 146 C GLY A 12 -1.290 -13.338 -6.128 1.00 0.00 C ATOM 147 O GLY A 12 -2.199 -12.929 -6.823 1.00 0.00 O ATOM 0 H GLY A 12 0.275 -15.202 -4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.529 -15.430 -5.636 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.461 -14.350 -4.618 1.00 0.00 H new ATOM 151 N LYS A 13 -0.094 -12.816 -6.188 1.00 0.00 N ATOM 152 CA LYS A 13 0.198 -11.695 -7.116 1.00 0.00 C ATOM 153 C LYS A 13 0.608 -12.214 -8.480 1.00 0.00 C ATOM 154 O LYS A 13 1.616 -11.843 -9.043 1.00 0.00 O ATOM 155 CB LYS A 13 1.316 -10.939 -6.438 1.00 0.00 C ATOM 156 CG LYS A 13 2.648 -11.677 -6.595 1.00 0.00 C ATOM 157 CD LYS A 13 3.638 -11.163 -5.560 1.00 0.00 C ATOM 158 CE LYS A 13 5.056 -11.545 -5.969 1.00 0.00 C ATOM 159 NZ LYS A 13 5.193 -12.958 -5.530 1.00 0.00 N ATOM 0 H LYS A 13 0.699 -13.125 -5.626 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.668 -11.060 -7.301 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.397 -9.940 -6.866 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.087 -10.815 -5.380 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.499 -12.749 -6.470 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.044 -11.525 -7.599 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.555 -10.080 -5.470 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.406 -11.583 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.201 -11.446 -7.045 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.796 -10.905 -5.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.984 -13.404 -6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.377 -12.987 -4.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.314 -13.473 -5.739 1.00 0.00 H new ATOM 173 N VAL A 14 -0.205 -13.053 -9.015 1.00 0.00 N ATOM 174 CA VAL A 14 0.069 -13.605 -10.372 1.00 0.00 C ATOM 175 C VAL A 14 -0.041 -12.462 -11.389 1.00 0.00 C ATOM 176 O VAL A 14 -1.117 -11.956 -11.641 1.00 0.00 O ATOM 177 CB VAL A 14 -1.023 -14.664 -10.597 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.090 -15.056 -12.080 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.723 -15.916 -9.759 1.00 0.00 C ATOM 0 H VAL A 14 -1.061 -13.392 -8.576 1.00 0.00 H new ATOM 0 HA VAL A 14 1.061 -14.044 -10.476 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.980 -14.240 -10.293 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.868 -15.806 -12.223 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.321 -14.175 -12.679 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.129 -15.465 -12.392 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.502 -16.660 -9.925 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.242 -16.329 -10.054 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.696 -15.649 -8.703 1.00 0.00 H new ATOM 189 N GLY A 15 1.055 -12.047 -11.977 1.00 0.00 N ATOM 190 CA GLY A 15 0.971 -10.931 -12.974 1.00 0.00 C ATOM 191 C GLY A 15 1.479 -9.621 -12.350 1.00 0.00 C ATOM 192 O GLY A 15 1.899 -8.723 -13.055 1.00 0.00 O ATOM 0 H GLY A 15 1.989 -12.424 -11.815 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.564 -11.176 -13.855 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.060 -10.808 -13.307 1.00 0.00 H new ATOM 196 N LYS A 16 1.467 -9.496 -11.039 1.00 0.00 N ATOM 197 CA LYS A 16 1.977 -8.236 -10.414 1.00 0.00 C ATOM 198 C LYS A 16 3.164 -8.576 -9.483 1.00 0.00 C ATOM 199 O LYS A 16 3.927 -9.474 -9.785 1.00 0.00 O ATOM 200 CB LYS A 16 0.801 -7.633 -9.658 1.00 0.00 C ATOM 201 CG LYS A 16 -0.415 -7.476 -10.585 1.00 0.00 C ATOM 202 CD LYS A 16 -1.567 -6.821 -9.812 1.00 0.00 C ATOM 203 CE LYS A 16 -2.235 -7.862 -8.912 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.008 -7.070 -7.915 1.00 0.00 N ATOM 0 H LYS A 16 1.130 -10.204 -10.386 1.00 0.00 H new ATOM 0 HA LYS A 16 2.349 -7.520 -11.146 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.541 -8.269 -8.812 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.083 -6.662 -9.251 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.150 -6.867 -11.449 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.725 -8.450 -10.964 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.191 -5.993 -9.211 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.296 -6.405 -10.508 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.888 -8.519 -9.486 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.494 -8.496 -8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.495 -7.716 -7.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.359 -6.459 -7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.710 -6.482 -8.408 1.00 0.00 H new ATOM 218 N TYR A 17 3.361 -7.889 -8.366 1.00 0.00 N ATOM 219 CA TYR A 17 4.531 -8.240 -7.494 1.00 0.00 C ATOM 220 C TYR A 17 4.174 -8.027 -6.005 1.00 0.00 C ATOM 221 O TYR A 17 3.095 -7.551 -5.699 1.00 0.00 O ATOM 222 CB TYR A 17 5.658 -7.313 -7.929 1.00 0.00 C ATOM 223 CG TYR A 17 5.778 -7.300 -9.436 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.991 -6.453 -10.229 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.690 -8.158 -10.033 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.134 -6.479 -11.624 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.837 -8.187 -11.415 1.00 0.00 C ATOM 228 CZ TYR A 17 6.059 -7.347 -12.217 1.00 0.00 C ATOM 229 OH TYR A 17 6.201 -7.375 -13.589 1.00 0.00 O ATOM 0 H TYR A 17 2.776 -7.122 -8.034 1.00 0.00 H new ATOM 0 HA TYR A 17 4.819 -9.286 -7.597 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.468 -6.304 -7.564 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.598 -7.641 -7.486 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.279 -5.784 -9.768 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.292 -8.810 -9.418 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.531 -5.830 -12.241 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.552 -8.858 -11.869 1.00 0.00 H new ATOM 0 HH TYR A 17 6.886 -8.032 -13.834 1.00 0.00 H new ATOM 239 N CYS A 18 5.046 -8.381 -5.062 1.00 0.00 N ATOM 240 CA CYS A 18 4.683 -8.198 -3.621 1.00 0.00 C ATOM 241 C CYS A 18 5.865 -7.636 -2.831 1.00 0.00 C ATOM 242 O CYS A 18 6.998 -7.713 -3.255 1.00 0.00 O ATOM 243 CB CYS A 18 4.346 -9.611 -3.117 1.00 0.00 C ATOM 244 SG CYS A 18 2.802 -10.174 -3.861 1.00 0.00 S ATOM 0 H CYS A 18 5.969 -8.779 -5.235 1.00 0.00 H new ATOM 0 HA CYS A 18 3.856 -7.499 -3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.153 -10.299 -3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.257 -9.608 -2.031 1.00 0.00 H new ATOM 249 N CYS A 19 5.605 -7.079 -1.680 1.00 0.00 N ATOM 250 CA CYS A 19 6.705 -6.522 -0.854 1.00 0.00 C ATOM 251 C CYS A 19 6.554 -6.948 0.617 1.00 0.00 C ATOM 252 O CYS A 19 5.503 -6.778 1.224 1.00 0.00 O ATOM 253 CB CYS A 19 6.592 -5.003 -1.012 1.00 0.00 C ATOM 254 SG CYS A 19 4.858 -4.509 -0.932 1.00 0.00 S ATOM 0 H CYS A 19 4.672 -6.987 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 19 7.682 -6.886 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.159 -4.503 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.025 -4.694 -1.964 1.00 0.00 H new ATOM 353 N CYS A 26 3.221 -9.190 3.277 1.00 0.00 N ATOM 354 CA CYS A 26 2.630 -9.710 1.996 1.00 0.00 C ATOM 355 C CYS A 26 1.700 -8.647 1.391 1.00 0.00 C ATOM 356 O CYS A 26 0.499 -8.823 1.332 1.00 0.00 O ATOM 357 CB CYS A 26 1.831 -10.974 2.380 1.00 0.00 C ATOM 358 SG CYS A 26 0.883 -11.560 0.946 1.00 0.00 S ATOM 0 HA CYS A 26 3.395 -9.940 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.510 -11.755 2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.157 -10.752 3.207 1.00 0.00 H new ATOM 363 N VAL A 27 2.251 -7.544 0.940 1.00 0.00 N ATOM 364 CA VAL A 27 1.397 -6.473 0.338 1.00 0.00 C ATOM 365 C VAL A 27 1.756 -6.349 -1.135 1.00 0.00 C ATOM 366 O VAL A 27 2.874 -6.050 -1.482 1.00 0.00 O ATOM 367 CB VAL A 27 1.764 -5.194 1.088 1.00 0.00 C ATOM 368 CG1 VAL A 27 0.956 -4.028 0.518 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.440 -5.367 2.572 1.00 0.00 C ATOM 0 H VAL A 27 3.250 -7.341 0.963 1.00 0.00 H new ATOM 0 HA VAL A 27 0.330 -6.680 0.414 1.00 0.00 H new ATOM 0 HB VAL A 27 2.828 -4.990 0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.214 -3.112 1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.185 -3.910 -0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.108 -4.230 0.638 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.701 -4.456 3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.375 -5.566 2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.013 -6.202 2.974 1.00 0.00 H new ATOM 379 N CYS A 28 0.831 -6.625 -2.008 1.00 0.00 N ATOM 380 CA CYS A 28 1.168 -6.588 -3.456 1.00 0.00 C ATOM 381 C CYS A 28 0.400 -5.521 -4.222 1.00 0.00 C ATOM 382 O CYS A 28 -0.616 -5.015 -3.789 1.00 0.00 O ATOM 383 CB CYS A 28 0.769 -7.976 -3.949 1.00 0.00 C ATOM 384 SG CYS A 28 1.385 -9.221 -2.799 1.00 0.00 S ATOM 0 H CYS A 28 -0.133 -6.872 -1.786 1.00 0.00 H new ATOM 0 HA CYS A 28 2.218 -6.341 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.316 -8.047 -4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.177 -8.151 -4.945 1.00 0.00 H new ATOM 389 N TYR A 29 0.905 -5.192 -5.380 1.00 0.00 N ATOM 390 CA TYR A 29 0.262 -4.176 -6.236 1.00 0.00 C ATOM 391 C TYR A 29 0.538 -4.515 -7.692 1.00 0.00 C ATOM 392 O TYR A 29 1.293 -5.416 -7.980 1.00 0.00 O ATOM 393 CB TYR A 29 0.964 -2.883 -5.936 1.00 0.00 C ATOM 394 CG TYR A 29 0.795 -2.489 -4.513 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.632 -3.029 -3.552 1.00 0.00 C ATOM 396 CD2 TYR A 29 -0.164 -1.543 -4.172 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.514 -2.627 -2.226 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.296 -1.135 -2.848 1.00 0.00 C ATOM 399 CZ TYR A 29 0.547 -1.677 -1.866 1.00 0.00 C ATOM 400 OH TYR A 29 0.426 -1.275 -0.551 1.00 0.00 O ATOM 0 H TYR A 29 1.755 -5.599 -5.770 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.812 -4.126 -6.060 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.025 -2.983 -6.163 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.572 -2.097 -6.581 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.375 -3.761 -3.831 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.806 -1.125 -4.933 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.166 -3.046 -1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.044 -0.404 -2.578 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.291 -0.612 -0.476 1.00 0.00 H new ATOM 410 N ASP A 30 -0.037 -3.795 -8.613 1.00 0.00 N ATOM 411 CA ASP A 30 0.236 -4.093 -10.042 1.00 0.00 C ATOM 412 C ASP A 30 1.555 -3.471 -10.512 1.00 0.00 C ATOM 413 O ASP A 30 2.310 -4.088 -11.239 1.00 0.00 O ATOM 414 CB ASP A 30 -0.956 -3.536 -10.808 1.00 0.00 C ATOM 415 CG ASP A 30 -0.830 -2.017 -10.968 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.029 -1.591 -11.784 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.536 -1.307 -10.271 1.00 0.00 O ATOM 0 H ASP A 30 -0.678 -3.021 -8.439 1.00 0.00 H new ATOM 0 HA ASP A 30 0.353 -5.164 -10.210 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.017 -4.007 -11.789 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.879 -3.777 -10.281 1.00 0.00 H new ATOM 422 N SER A 31 1.847 -2.267 -10.104 1.00 0.00 N ATOM 423 CA SER A 31 3.136 -1.639 -10.540 1.00 0.00 C ATOM 424 C SER A 31 4.264 -2.163 -9.651 1.00 0.00 C ATOM 425 O SER A 31 4.270 -1.884 -8.474 1.00 0.00 O ATOM 426 CB SER A 31 2.946 -0.140 -10.369 1.00 0.00 C ATOM 427 OG SER A 31 1.638 0.220 -10.794 1.00 0.00 O ATOM 0 H SER A 31 1.262 -1.694 -9.496 1.00 0.00 H new ATOM 0 HA SER A 31 3.395 -1.874 -11.572 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.092 0.140 -9.326 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.692 0.401 -10.951 1.00 0.00 H new ATOM 0 HG SER A 31 1.305 -0.447 -11.430 1.00 0.00 H new ATOM 433 N LYS A 32 5.219 -2.922 -10.162 1.00 0.00 N ATOM 434 CA LYS A 32 6.304 -3.413 -9.250 1.00 0.00 C ATOM 435 C LYS A 32 6.807 -2.180 -8.478 1.00 0.00 C ATOM 436 O LYS A 32 7.115 -2.232 -7.300 1.00 0.00 O ATOM 437 CB LYS A 32 7.400 -4.048 -10.157 1.00 0.00 C ATOM 438 CG LYS A 32 8.295 -2.971 -10.805 1.00 0.00 C ATOM 439 CD LYS A 32 9.518 -3.614 -11.520 1.00 0.00 C ATOM 440 CE LYS A 32 10.061 -4.818 -10.714 1.00 0.00 C ATOM 441 NZ LYS A 32 10.471 -4.247 -9.400 1.00 0.00 N ATOM 0 H LYS A 32 5.290 -3.212 -11.137 1.00 0.00 H new ATOM 0 HA LYS A 32 5.983 -4.166 -8.530 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.015 -4.725 -9.565 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.927 -4.646 -10.936 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.712 -2.394 -11.523 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.641 -2.274 -10.042 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.229 -3.941 -12.519 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.305 -2.870 -11.643 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.298 -5.587 -10.590 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.905 -5.285 -11.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.455 -4.515 -9.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.394 -3.210 -9.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.850 -4.617 -8.652 1.00 0.00 H new ATOM 455 N ALA A 33 6.822 -1.045 -9.137 1.00 0.00 N ATOM 456 CA ALA A 33 7.209 0.205 -8.467 1.00 0.00 C ATOM 457 C ALA A 33 6.277 0.448 -7.287 1.00 0.00 C ATOM 458 O ALA A 33 6.725 0.750 -6.217 1.00 0.00 O ATOM 459 CB ALA A 33 7.021 1.300 -9.517 1.00 0.00 C ATOM 0 H ALA A 33 6.577 -0.946 -10.122 1.00 0.00 H new ATOM 0 HA ALA A 33 8.231 0.179 -8.090 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.291 2.265 -9.089 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.659 1.093 -10.377 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.979 1.323 -9.836 1.00 0.00 H new ATOM 465 N ILE A 34 4.973 0.303 -7.456 1.00 0.00 N ATOM 466 CA ILE A 34 4.075 0.520 -6.309 1.00 0.00 C ATOM 467 C ILE A 34 4.471 -0.407 -5.178 1.00 0.00 C ATOM 468 O ILE A 34 4.271 -0.133 -4.016 1.00 0.00 O ATOM 469 CB ILE A 34 2.707 0.239 -6.853 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.239 1.462 -7.642 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.737 -0.022 -5.703 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.732 1.388 -7.807 1.00 0.00 C ATOM 0 H ILE A 34 4.517 0.047 -8.332 1.00 0.00 H new ATOM 0 HA ILE A 34 4.119 1.525 -5.889 1.00 0.00 H new ATOM 0 HB ILE A 34 2.738 -0.639 -7.498 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.517 2.377 -7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.725 1.491 -8.617 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.744 -0.226 -6.104 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.079 -0.882 -5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.695 0.855 -5.057 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.384 2.255 -8.369 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.469 0.478 -8.346 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.259 1.378 -6.825 1.00 0.00 H new ATOM 484 N CYS A 35 5.075 -1.487 -5.524 1.00 0.00 N ATOM 485 CA CYS A 35 5.549 -2.430 -4.468 1.00 0.00 C ATOM 486 C CYS A 35 6.552 -1.656 -3.625 1.00 0.00 C ATOM 487 O CYS A 35 6.293 -1.334 -2.496 1.00 0.00 O ATOM 488 CB CYS A 35 6.239 -3.606 -5.175 1.00 0.00 C ATOM 489 SG CYS A 35 6.973 -4.706 -3.935 1.00 0.00 S ATOM 0 H CYS A 35 5.268 -1.770 -6.485 1.00 0.00 H new ATOM 0 HA CYS A 35 4.742 -2.812 -3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.518 -4.154 -5.782 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.010 -3.237 -5.851 1.00 0.00 H new ATOM 494 N ASN A 36 7.679 -1.308 -4.178 1.00 0.00 N ATOM 495 CA ASN A 36 8.665 -0.501 -3.379 1.00 0.00 C ATOM 496 C ASN A 36 8.006 0.784 -2.819 1.00 0.00 C ATOM 497 O ASN A 36 8.076 1.076 -1.642 1.00 0.00 O ATOM 498 CB ASN A 36 9.776 -0.132 -4.376 1.00 0.00 C ATOM 499 CG ASN A 36 10.568 -1.388 -4.746 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.717 -2.284 -3.940 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.087 -1.491 -5.939 1.00 0.00 N ATOM 0 H ASN A 36 7.964 -1.538 -5.130 1.00 0.00 H new ATOM 0 HA ASN A 36 9.041 -1.060 -2.522 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.342 0.314 -5.271 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.440 0.613 -3.938 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.618 -2.324 -6.194 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.962 -0.739 -6.616 1.00 0.00 H new ATOM 508 N LYS A 37 7.413 1.559 -3.682 1.00 0.00 N ATOM 509 CA LYS A 37 6.774 2.859 -3.298 1.00 0.00 C ATOM 510 C LYS A 37 5.607 2.741 -2.298 1.00 0.00 C ATOM 511 O LYS A 37 5.747 3.035 -1.130 1.00 0.00 O ATOM 512 CB LYS A 37 6.260 3.415 -4.625 1.00 0.00 C ATOM 513 CG LYS A 37 5.889 4.898 -4.477 1.00 0.00 C ATOM 514 CD LYS A 37 4.547 5.033 -3.748 1.00 0.00 C ATOM 515 CE LYS A 37 3.810 6.283 -4.245 1.00 0.00 C ATOM 516 NZ LYS A 37 4.575 7.430 -3.682 1.00 0.00 N ATOM 0 H LYS A 37 7.340 1.340 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 37 7.498 3.489 -2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.023 3.300 -5.395 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.389 2.847 -4.952 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.667 5.422 -3.923 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.827 5.366 -5.460 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.937 4.147 -3.922 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.712 5.100 -2.673 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.787 6.321 -5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.775 6.293 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.020 8.303 -3.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.764 7.260 -2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.476 7.529 -4.191 1.00 0.00 H new ATOM 530 N ASN A 38 4.439 2.372 -2.772 1.00 0.00 N ATOM 531 CA ASN A 38 3.245 2.296 -1.914 1.00 0.00 C ATOM 532 C ASN A 38 3.406 1.321 -0.775 1.00 0.00 C ATOM 533 O ASN A 38 2.822 1.482 0.280 1.00 0.00 O ATOM 534 CB ASN A 38 2.181 1.843 -2.872 1.00 0.00 C ATOM 535 CG ASN A 38 1.704 3.030 -3.701 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.159 3.171 -4.907 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 0.948 3.857 -3.230 1.00 0.00 N flip ATOM 0 H ASN A 38 4.275 2.117 -3.746 1.00 0.00 H new ATOM 0 HA ASN A 38 3.024 3.243 -1.422 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.573 1.064 -3.525 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.345 1.409 -2.324 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.593 3.741 -2.281 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.669 4.667 -3.784 1.00 0.00 H new ATOM 544 N CYS A 39 4.169 0.304 -0.978 1.00 0.00 N ATOM 545 CA CYS A 39 4.337 -0.702 0.124 1.00 0.00 C ATOM 546 C CYS A 39 4.715 -0.027 1.449 1.00 0.00 C ATOM 547 O CYS A 39 4.407 -0.525 2.514 1.00 0.00 O ATOM 548 CB CYS A 39 5.458 -1.626 -0.310 1.00 0.00 C ATOM 549 SG CYS A 39 4.880 -2.640 -1.691 1.00 0.00 S ATOM 0 H CYS A 39 4.683 0.112 -1.838 1.00 0.00 H new ATOM 0 HA CYS A 39 3.402 -1.237 0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.331 -1.045 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.766 -2.261 0.521 1.00 0.00 H new