USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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= -0.294 USER MOD Single : A 9 THR OG1 : rot -18:sc= 0.245 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= -0.195 (180deg=-0.977) 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= -0.134 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.95 F(o=-6.6!,f=-3) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.689 -5.649 -2.833 1.00 0.00 N ATOM 54 CA CYS A 5 10.603 -6.106 -3.768 1.00 0.00 C ATOM 55 C CYS A 5 11.064 -7.324 -4.563 1.00 0.00 C ATOM 56 O CYS A 5 12.167 -7.378 -5.071 1.00 0.00 O ATOM 57 CB CYS A 5 10.308 -4.933 -4.709 1.00 0.00 C ATOM 58 SG CYS A 5 8.744 -5.243 -5.576 1.00 0.00 S ATOM 0 HA CYS A 5 9.709 -6.397 -3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.246 -4.004 -4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.119 -4.815 -5.428 1.00 0.00 H new ATOM 63 N TYR A 6 10.204 -8.295 -4.676 1.00 0.00 N ATOM 64 CA TYR A 6 10.543 -9.529 -5.440 1.00 0.00 C ATOM 65 C TYR A 6 9.328 -9.915 -6.284 1.00 0.00 C ATOM 66 O TYR A 6 8.250 -9.378 -6.097 1.00 0.00 O ATOM 67 CB TYR A 6 10.905 -10.592 -4.385 1.00 0.00 C ATOM 68 CG TYR A 6 9.703 -11.017 -3.587 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.885 -12.039 -4.063 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.426 -10.408 -2.363 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.780 -12.455 -3.317 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.319 -10.820 -1.610 1.00 0.00 C ATOM 73 CZ TYR A 6 7.494 -11.846 -2.090 1.00 0.00 C ATOM 74 OH TYR A 6 6.404 -12.256 -1.351 1.00 0.00 O ATOM 0 H TYR A 6 9.269 -8.288 -4.267 1.00 0.00 H new ATOM 0 HA TYR A 6 11.381 -9.407 -6.127 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.340 -11.461 -4.879 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.665 -10.194 -3.713 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.105 -12.510 -5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.065 -9.619 -1.996 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.146 -13.247 -3.687 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.102 -10.349 -0.663 1.00 0.00 H new ATOM 0 HH TYR A 6 6.352 -11.730 -0.526 1.00 0.00 H new ATOM 84 N GLU A 7 9.480 -10.797 -7.232 1.00 0.00 N ATOM 85 CA GLU A 7 8.308 -11.139 -8.086 1.00 0.00 C ATOM 86 C GLU A 7 8.007 -12.632 -8.040 1.00 0.00 C ATOM 87 O GLU A 7 8.878 -13.455 -7.837 1.00 0.00 O ATOM 88 CB GLU A 7 8.731 -10.706 -9.496 1.00 0.00 C ATOM 89 CG GLU A 7 9.655 -11.725 -10.144 1.00 0.00 C ATOM 90 CD GLU A 7 10.365 -11.083 -11.339 1.00 0.00 C ATOM 91 OE1 GLU A 7 9.678 -10.541 -12.189 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.582 -11.146 -11.383 1.00 0.00 O ATOM 0 H GLU A 7 10.347 -11.288 -7.450 1.00 0.00 H new ATOM 0 HA GLU A 7 7.395 -10.645 -7.753 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.845 -10.572 -10.117 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.233 -9.740 -9.445 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.388 -12.080 -9.419 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.084 -12.594 -10.471 1.00 0.00 H new ATOM 99 N GLY A 8 6.766 -12.977 -8.246 1.00 0.00 N ATOM 100 CA GLY A 8 6.381 -14.414 -8.238 1.00 0.00 C ATOM 101 C GLY A 8 4.901 -14.598 -7.884 1.00 0.00 C ATOM 102 O GLY A 8 4.025 -14.137 -8.590 1.00 0.00 O ATOM 0 H GLY A 8 6.002 -12.324 -8.420 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.579 -14.850 -9.217 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.998 -14.953 -7.519 1.00 0.00 H new ATOM 106 N THR A 9 4.614 -15.309 -6.819 1.00 0.00 N ATOM 107 CA THR A 9 3.198 -15.566 -6.448 1.00 0.00 C ATOM 108 C THR A 9 3.058 -15.851 -4.931 1.00 0.00 C ATOM 109 O THR A 9 2.139 -16.527 -4.513 1.00 0.00 O ATOM 110 CB THR A 9 2.887 -16.836 -7.225 1.00 0.00 C ATOM 111 OG1 THR A 9 3.044 -16.588 -8.615 1.00 0.00 O ATOM 112 CG2 THR A 9 1.457 -17.320 -6.946 1.00 0.00 C ATOM 0 H THR A 9 5.306 -15.721 -6.193 1.00 0.00 H new ATOM 0 HA THR A 9 2.542 -14.723 -6.666 1.00 0.00 H new ATOM 0 HB THR A 9 3.579 -17.615 -6.904 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.031 -15.622 -8.778 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.263 -18.229 -7.515 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.344 -17.527 -5.882 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.747 -16.548 -7.243 1.00 0.00 H new ATOM 120 N ASN A 10 3.979 -15.400 -4.104 1.00 0.00 N ATOM 121 CA ASN A 10 3.885 -15.731 -2.635 1.00 0.00 C ATOM 122 C ASN A 10 2.786 -14.959 -1.913 1.00 0.00 C ATOM 123 O ASN A 10 2.379 -15.314 -0.822 1.00 0.00 O ATOM 124 CB ASN A 10 5.255 -15.389 -2.069 1.00 0.00 C ATOM 125 CG ASN A 10 5.377 -15.948 -0.642 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.568 -17.134 -0.466 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.254 -15.152 0.397 1.00 0.00 N ATOM 0 H ASN A 10 4.779 -14.827 -4.374 1.00 0.00 H new ATOM 0 HA ASN A 10 3.618 -16.778 -2.494 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.037 -15.808 -2.703 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.397 -14.308 -2.061 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.319 -15.532 1.341 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.093 -14.154 0.259 1.00 0.00 H new ATOM 134 N CYS A 11 2.279 -13.948 -2.518 1.00 0.00 N ATOM 135 CA CYS A 11 1.163 -13.174 -1.892 1.00 0.00 C ATOM 136 C CYS A 11 -0.027 -13.184 -2.806 1.00 0.00 C ATOM 137 O CYS A 11 -0.866 -12.305 -2.774 1.00 0.00 O ATOM 138 CB CYS A 11 1.684 -11.751 -1.676 1.00 0.00 C ATOM 139 SG CYS A 11 2.736 -11.681 -0.198 1.00 0.00 S ATOM 0 H CYS A 11 2.582 -13.607 -3.431 1.00 0.00 H new ATOM 0 HA CYS A 11 0.849 -13.608 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.251 -11.428 -2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.846 -11.063 -1.567 1.00 0.00 H new ATOM 144 N GLY A 12 -0.105 -14.175 -3.628 1.00 0.00 N ATOM 145 CA GLY A 12 -1.247 -14.237 -4.551 1.00 0.00 C ATOM 146 C GLY A 12 -1.077 -13.164 -5.626 1.00 0.00 C ATOM 147 O GLY A 12 -2.016 -12.784 -6.297 1.00 0.00 O ATOM 0 H GLY A 12 0.567 -14.939 -3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.307 -15.224 -5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.179 -14.081 -4.008 1.00 0.00 H new ATOM 151 N LYS A 13 0.117 -12.656 -5.770 1.00 0.00 N ATOM 152 CA LYS A 13 0.369 -11.587 -6.768 1.00 0.00 C ATOM 153 C LYS A 13 0.706 -12.181 -8.124 1.00 0.00 C ATOM 154 O LYS A 13 1.689 -11.854 -8.754 1.00 0.00 O ATOM 155 CB LYS A 13 1.526 -10.807 -6.187 1.00 0.00 C ATOM 156 CG LYS A 13 2.845 -11.564 -6.372 1.00 0.00 C ATOM 157 CD LYS A 13 3.892 -11.004 -5.419 1.00 0.00 C ATOM 158 CE LYS A 13 5.288 -11.237 -5.994 1.00 0.00 C ATOM 159 NZ LYS A 13 5.733 -12.524 -5.397 1.00 0.00 N ATOM 0 H LYS A 13 0.935 -12.942 -5.231 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.501 -10.954 -6.942 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.591 -9.832 -6.670 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.352 -10.626 -5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.696 -12.627 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.189 -11.470 -7.402 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.725 -9.938 -5.265 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.805 -11.484 -4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.264 -11.293 -7.082 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.965 -10.424 -5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.566 -12.876 -5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.980 -12.376 -4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.965 -13.222 -5.464 1.00 0.00 H new ATOM 173 N VAL A 14 -0.142 -13.037 -8.576 1.00 0.00 N ATOM 174 CA VAL A 14 0.062 -13.661 -9.916 1.00 0.00 C ATOM 175 C VAL A 14 -0.100 -12.571 -10.983 1.00 0.00 C ATOM 176 O VAL A 14 -1.190 -12.088 -11.219 1.00 0.00 O ATOM 177 CB VAL A 14 -1.040 -14.730 -10.030 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.195 -15.183 -11.490 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.689 -15.947 -9.161 1.00 0.00 C ATOM 0 H VAL A 14 -0.979 -13.342 -8.080 1.00 0.00 H new ATOM 0 HA VAL A 14 1.047 -14.108 -10.048 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.977 -14.294 -9.685 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.978 -15.939 -11.555 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.464 -14.328 -12.110 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.253 -15.604 -11.842 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.476 -16.696 -9.250 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.257 -16.373 -9.496 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.599 -15.637 -8.120 1.00 0.00 H new ATOM 189 N GLY A 15 0.969 -12.170 -11.626 1.00 0.00 N ATOM 190 CA GLY A 15 0.841 -11.097 -12.667 1.00 0.00 C ATOM 191 C GLY A 15 1.315 -9.753 -12.094 1.00 0.00 C ATOM 192 O GLY A 15 1.710 -8.869 -12.830 1.00 0.00 O ATOM 0 H GLY A 15 1.912 -12.531 -11.480 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.433 -11.357 -13.544 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.196 -11.017 -12.994 1.00 0.00 H new ATOM 196 N LYS A 16 1.305 -9.590 -10.788 1.00 0.00 N ATOM 197 CA LYS A 16 1.786 -8.303 -10.198 1.00 0.00 C ATOM 198 C LYS A 16 3.052 -8.586 -9.360 1.00 0.00 C ATOM 199 O LYS A 16 3.810 -9.474 -9.699 1.00 0.00 O ATOM 200 CB LYS A 16 0.639 -7.761 -9.353 1.00 0.00 C ATOM 201 CG LYS A 16 -0.647 -7.653 -10.194 1.00 0.00 C ATOM 202 CD LYS A 16 -1.745 -6.956 -9.377 1.00 0.00 C ATOM 203 CE LYS A 16 -2.883 -7.940 -9.095 1.00 0.00 C ATOM 204 NZ LYS A 16 -4.131 -7.161 -9.329 1.00 0.00 N ATOM 0 H LYS A 16 0.987 -10.287 -10.115 1.00 0.00 H new ATOM 0 HA LYS A 16 2.059 -7.564 -10.952 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.468 -8.416 -8.499 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.904 -6.781 -8.955 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.449 -7.092 -11.108 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.980 -8.646 -10.495 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.333 -6.584 -8.439 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.125 -6.093 -9.923 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.829 -8.806 -9.754 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.837 -8.314 -8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.957 -7.768 -9.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.158 -6.347 -8.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.150 -6.823 -10.312 1.00 0.00 H new ATOM 218 N TYR A 17 3.324 -7.862 -8.283 1.00 0.00 N ATOM 219 CA TYR A 17 4.572 -8.166 -7.507 1.00 0.00 C ATOM 220 C TYR A 17 4.348 -7.904 -5.998 1.00 0.00 C ATOM 221 O TYR A 17 3.284 -7.455 -5.608 1.00 0.00 O ATOM 222 CB TYR A 17 5.644 -7.250 -8.088 1.00 0.00 C ATOM 223 CG TYR A 17 5.615 -7.311 -9.599 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.765 -6.488 -10.351 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.451 -8.214 -10.240 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.767 -6.585 -11.751 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.459 -8.313 -11.628 1.00 0.00 C ATOM 228 CZ TYR A 17 5.616 -7.498 -12.389 1.00 0.00 C ATOM 229 OH TYR A 17 5.621 -7.595 -13.768 1.00 0.00 O ATOM 0 H TYR A 17 2.751 -7.099 -7.922 1.00 0.00 H new ATOM 0 HA TYR A 17 4.866 -9.212 -7.590 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.478 -6.226 -7.754 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.626 -7.549 -7.723 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.113 -5.784 -9.856 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.102 -8.847 -9.655 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.114 -5.955 -12.337 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.115 -9.018 -12.116 1.00 0.00 H new ATOM 0 HH TYR A 17 6.269 -8.276 -14.046 1.00 0.00 H new ATOM 239 N CYS A 18 5.317 -8.194 -5.128 1.00 0.00 N ATOM 240 CA CYS A 18 5.080 -7.973 -3.664 1.00 0.00 C ATOM 241 C CYS A 18 6.298 -7.335 -2.992 1.00 0.00 C ATOM 242 O CYS A 18 7.397 -7.378 -3.501 1.00 0.00 O ATOM 243 CB CYS A 18 4.846 -9.381 -3.091 1.00 0.00 C ATOM 244 SG CYS A 18 3.216 -9.978 -3.585 1.00 0.00 S ATOM 0 H CYS A 18 6.235 -8.565 -5.374 1.00 0.00 H new ATOM 0 HA CYS A 18 4.242 -7.298 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.617 -10.063 -3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.921 -9.358 -2.004 1.00 0.00 H new ATOM 249 N CYS A 19 6.099 -6.748 -1.842 1.00 0.00 N ATOM 250 CA CYS A 19 7.221 -6.111 -1.110 1.00 0.00 C ATOM 251 C CYS A 19 7.133 -6.417 0.396 1.00 0.00 C ATOM 252 O CYS A 19 6.227 -5.964 1.086 1.00 0.00 O ATOM 253 CB CYS A 19 7.081 -4.611 -1.387 1.00 0.00 C ATOM 254 SG CYS A 19 5.345 -4.122 -1.276 1.00 0.00 S ATOM 0 H CYS A 19 5.194 -6.685 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 19 8.191 -6.487 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.674 -4.043 -0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.470 -4.378 -2.378 1.00 0.00 H new ATOM 353 N CYS A 26 3.958 -8.770 3.619 1.00 0.00 N ATOM 354 CA CYS A 26 3.373 -9.219 2.307 1.00 0.00 C ATOM 355 C CYS A 26 2.479 -8.114 1.717 1.00 0.00 C ATOM 356 O CYS A 26 1.268 -8.209 1.758 1.00 0.00 O ATOM 357 CB CYS A 26 2.526 -10.472 2.631 1.00 0.00 C ATOM 358 SG CYS A 26 1.494 -10.893 1.197 1.00 0.00 S ATOM 0 HA CYS A 26 4.150 -9.436 1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.177 -11.309 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.898 -10.284 3.502 1.00 0.00 H new ATOM 363 N VAL A 27 3.056 -7.066 1.164 1.00 0.00 N ATOM 364 CA VAL A 27 2.202 -5.981 0.583 1.00 0.00 C ATOM 365 C VAL A 27 2.424 -5.948 -0.924 1.00 0.00 C ATOM 366 O VAL A 27 3.497 -5.654 -1.392 1.00 0.00 O ATOM 367 CB VAL A 27 2.694 -4.687 1.221 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.859 -3.522 0.691 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.545 -4.777 2.742 1.00 0.00 C ATOM 0 H VAL A 27 4.063 -6.919 1.092 1.00 0.00 H new ATOM 0 HA VAL A 27 1.139 -6.131 0.770 1.00 0.00 H new ATOM 0 HB VAL A 27 3.744 -4.529 0.973 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.204 -2.592 1.142 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.965 -3.461 -0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.811 -3.681 0.944 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.897 -3.851 3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.496 -4.931 2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.135 -5.613 3.117 1.00 0.00 H new ATOM 379 N CYS A 28 1.424 -6.292 -1.684 1.00 0.00 N ATOM 380 CA CYS A 28 1.613 -6.347 -3.162 1.00 0.00 C ATOM 381 C CYS A 28 0.754 -5.338 -3.909 1.00 0.00 C ATOM 382 O CYS A 28 -0.216 -4.811 -3.401 1.00 0.00 O ATOM 383 CB CYS A 28 1.184 -7.768 -3.527 1.00 0.00 C ATOM 384 SG CYS A 28 1.962 -8.943 -2.400 1.00 0.00 S ATOM 0 H CYS A 28 0.491 -6.536 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 28 2.639 -6.105 -3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.099 -7.857 -3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.468 -7.992 -4.555 1.00 0.00 H new ATOM 389 N TYR A 29 1.128 -5.079 -5.134 1.00 0.00 N ATOM 390 CA TYR A 29 0.382 -4.122 -5.974 1.00 0.00 C ATOM 391 C TYR A 29 0.503 -4.538 -7.431 1.00 0.00 C ATOM 392 O TYR A 29 1.242 -5.442 -7.753 1.00 0.00 O ATOM 393 CB TYR A 29 1.092 -2.808 -5.826 1.00 0.00 C ATOM 394 CG TYR A 29 1.070 -2.331 -4.417 1.00 0.00 C ATOM 395 CD1 TYR A 29 2.011 -2.808 -3.521 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.140 -1.375 -4.031 1.00 0.00 C ATOM 397 CE1 TYR A 29 2.030 -2.330 -2.215 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.144 -0.890 -2.726 1.00 0.00 C ATOM 399 CZ TYR A 29 1.092 -1.367 -1.810 1.00 0.00 C ATOM 400 OH TYR A 29 1.105 -0.889 -0.515 1.00 0.00 O ATOM 0 H TYR A 29 1.936 -5.504 -5.589 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.668 -4.076 -5.685 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.124 -2.912 -6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.622 -2.065 -6.470 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.730 -3.550 -3.836 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.585 -1.008 -4.742 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.764 -2.699 -1.514 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.580 -0.149 -2.421 1.00 0.00 H new ATOM 0 HH TYR A 29 0.390 -0.228 -0.403 1.00 0.00 H new ATOM 410 N ASP A 30 -0.187 -3.882 -8.319 1.00 0.00 N ATOM 411 CA ASP A 30 -0.069 -4.251 -9.751 1.00 0.00 C ATOM 412 C ASP A 30 1.170 -3.629 -10.402 1.00 0.00 C ATOM 413 O ASP A 30 1.858 -4.271 -11.171 1.00 0.00 O ATOM 414 CB ASP A 30 -1.356 -3.765 -10.403 1.00 0.00 C ATOM 415 CG ASP A 30 -1.297 -2.253 -10.647 1.00 0.00 C ATOM 416 OD1 ASP A 30 -1.309 -1.515 -9.676 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.241 -1.861 -11.801 1.00 0.00 O ATOM 0 H ASP A 30 -0.823 -3.111 -8.115 1.00 0.00 H new ATOM 0 HA ASP A 30 0.059 -5.326 -9.875 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.511 -4.286 -11.348 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.207 -4.003 -9.764 1.00 0.00 H new ATOM 422 N SER A 31 1.468 -2.396 -10.101 1.00 0.00 N ATOM 423 CA SER A 31 2.681 -1.764 -10.717 1.00 0.00 C ATOM 424 C SER A 31 3.916 -2.200 -9.928 1.00 0.00 C ATOM 425 O SER A 31 4.033 -1.859 -8.773 1.00 0.00 O ATOM 426 CB SER A 31 2.460 -0.262 -10.618 1.00 0.00 C ATOM 427 OG SER A 31 1.102 0.034 -10.918 1.00 0.00 O ATOM 0 H SER A 31 0.937 -1.801 -9.465 1.00 0.00 H new ATOM 0 HA SER A 31 2.834 -2.058 -11.755 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.708 0.088 -9.616 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.120 0.261 -11.311 1.00 0.00 H new ATOM 0 HG SER A 31 0.956 1.001 -10.854 1.00 0.00 H new ATOM 433 N LYS A 32 4.846 -2.946 -10.501 1.00 0.00 N ATOM 434 CA LYS A 32 6.042 -3.342 -9.687 1.00 0.00 C ATOM 435 C LYS A 32 6.575 -2.050 -9.046 1.00 0.00 C ATOM 436 O LYS A 32 7.013 -2.021 -7.912 1.00 0.00 O ATOM 437 CB LYS A 32 7.051 -3.999 -10.672 1.00 0.00 C ATOM 438 CG LYS A 32 7.816 -2.947 -11.491 1.00 0.00 C ATOM 439 CD LYS A 32 9.071 -3.600 -12.105 1.00 0.00 C ATOM 440 CE LYS A 32 8.657 -4.421 -13.342 1.00 0.00 C ATOM 441 NZ LYS A 32 9.894 -5.140 -13.756 1.00 0.00 N ATOM 0 H LYS A 32 4.828 -3.285 -11.463 1.00 0.00 H new ATOM 0 HA LYS A 32 5.834 -4.057 -8.891 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.760 -4.610 -10.113 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.517 -4.668 -11.347 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.177 -2.546 -12.278 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.101 -2.109 -10.854 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.794 -2.834 -12.386 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.557 -4.244 -11.372 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.855 -5.120 -13.102 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.289 -3.776 -14.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.693 -5.722 -14.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.637 -4.449 -13.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.217 -5.752 -12.979 1.00 0.00 H new ATOM 455 N ALA A 33 6.472 -0.956 -9.765 1.00 0.00 N ATOM 456 CA ALA A 33 6.881 0.343 -9.210 1.00 0.00 C ATOM 457 C ALA A 33 6.071 0.620 -7.952 1.00 0.00 C ATOM 458 O ALA A 33 6.617 0.996 -6.952 1.00 0.00 O ATOM 459 CB ALA A 33 6.538 1.367 -10.292 1.00 0.00 C ATOM 0 H ALA A 33 6.117 -0.923 -10.721 1.00 0.00 H new ATOM 0 HA ALA A 33 7.938 0.375 -8.946 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.815 2.364 -9.950 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.087 1.131 -11.204 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.467 1.337 -10.495 1.00 0.00 H new ATOM 465 N ILE A 34 4.763 0.420 -7.971 1.00 0.00 N ATOM 466 CA ILE A 34 3.984 0.669 -6.747 1.00 0.00 C ATOM 467 C ILE A 34 4.529 -0.187 -5.621 1.00 0.00 C ATOM 468 O ILE A 34 4.438 0.136 -4.459 1.00 0.00 O ATOM 469 CB ILE A 34 2.578 0.320 -7.130 1.00 0.00 C ATOM 470 CG1 ILE A 34 1.989 1.485 -7.926 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.740 0.094 -5.874 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.477 1.359 -7.925 1.00 0.00 C ATOM 0 H ILE A 34 4.227 0.100 -8.778 1.00 0.00 H new ATOM 0 HA ILE A 34 4.037 1.695 -6.382 1.00 0.00 H new ATOM 0 HB ILE A 34 2.573 -0.590 -7.729 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.289 2.435 -7.484 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.368 1.475 -8.948 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.719 -0.159 -6.159 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.168 -0.723 -5.293 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.734 1.003 -5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.043 2.184 -8.490 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.190 0.414 -8.386 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.110 1.389 -6.899 1.00 0.00 H new ATOM 484 N CYS A 35 5.135 -1.263 -5.978 1.00 0.00 N ATOM 485 CA CYS A 35 5.749 -2.136 -4.934 1.00 0.00 C ATOM 486 C CYS A 35 6.806 -1.292 -4.235 1.00 0.00 C ATOM 487 O CYS A 35 6.658 -0.932 -3.098 1.00 0.00 O ATOM 488 CB CYS A 35 6.404 -3.323 -5.656 1.00 0.00 C ATOM 489 SG CYS A 35 7.333 -4.319 -4.458 1.00 0.00 S ATOM 0 H CYS A 35 5.239 -1.587 -6.939 1.00 0.00 H new ATOM 0 HA CYS A 35 5.025 -2.510 -4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.642 -3.934 -6.140 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.070 -2.963 -6.440 1.00 0.00 H new ATOM 494 N ASN A 36 7.852 -0.926 -4.921 1.00 0.00 N ATOM 495 CA ASN A 36 8.885 -0.049 -4.265 1.00 0.00 C ATOM 496 C ASN A 36 8.233 1.237 -3.699 1.00 0.00 C ATOM 497 O ASN A 36 8.402 1.585 -2.548 1.00 0.00 O ATOM 498 CB ASN A 36 9.883 0.306 -5.388 1.00 0.00 C ATOM 499 CG ASN A 36 10.924 1.296 -4.854 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.414 1.141 -3.753 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.283 2.313 -5.590 1.00 0.00 N ATOM 0 H ASN A 36 8.043 -1.185 -5.889 1.00 0.00 H new ATOM 0 HA ASN A 36 9.369 -0.551 -3.427 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.376 -0.596 -5.749 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.353 0.741 -6.235 1.00 0.00 H new ATOM 0 HD21 ASN A 36 11.974 2.977 -5.241 1.00 0.00 H new ATOM 0 HD22 ASN A 36 10.872 2.444 -6.514 1.00 0.00 H new ATOM 508 N LYS A 37 7.528 1.950 -4.531 1.00 0.00 N ATOM 509 CA LYS A 37 6.877 3.242 -4.140 1.00 0.00 C ATOM 510 C LYS A 37 5.824 3.123 -3.022 1.00 0.00 C ATOM 511 O LYS A 37 6.069 3.476 -1.888 1.00 0.00 O ATOM 512 CB LYS A 37 6.209 3.716 -5.430 1.00 0.00 C ATOM 513 CG LYS A 37 5.783 5.188 -5.307 1.00 0.00 C ATOM 514 CD LYS A 37 4.514 5.299 -4.455 1.00 0.00 C ATOM 515 CE LYS A 37 3.636 6.449 -4.969 1.00 0.00 C ATOM 516 NZ LYS A 37 3.691 7.484 -3.900 1.00 0.00 N ATOM 0 H LYS A 37 7.368 1.684 -5.503 1.00 0.00 H new ATOM 0 HA LYS A 37 7.621 3.924 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.897 3.599 -6.267 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.338 3.096 -5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.586 5.771 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.603 5.607 -6.297 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.958 4.362 -4.491 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.780 5.472 -3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.011 6.839 -5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.613 6.116 -5.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.114 8.303 -4.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.322 7.087 -3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.676 7.787 -3.760 1.00 0.00 H new ATOM 530 N ASN A 38 4.634 2.687 -3.357 1.00 0.00 N ATOM 531 CA ASN A 38 3.539 2.602 -2.377 1.00 0.00 C ATOM 532 C ASN A 38 3.851 1.677 -1.229 1.00 0.00 C ATOM 533 O ASN A 38 3.381 1.866 -0.123 1.00 0.00 O ATOM 534 CB ASN A 38 2.398 2.080 -3.203 1.00 0.00 C ATOM 535 CG ASN A 38 1.796 3.216 -4.020 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.117 3.320 -5.273 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 1.064 4.038 -3.504 1.00 0.00 N flip ATOM 0 H ASN A 38 4.383 2.382 -4.297 1.00 0.00 H new ATOM 0 HA ASN A 38 3.336 3.559 -1.896 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.748 1.288 -3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.638 1.642 -2.556 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.815 3.952 -2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.699 4.814 -4.056 1.00 0.00 H new ATOM 544 N CYS A 39 4.616 0.670 -1.475 1.00 0.00 N ATOM 545 CA CYS A 39 4.928 -0.284 -0.358 1.00 0.00 C ATOM 546 C CYS A 39 5.437 0.461 0.883 1.00 0.00 C ATOM 547 O CYS A 39 5.208 0.046 2.003 1.00 0.00 O ATOM 548 CB CYS A 39 6.016 -1.211 -0.868 1.00 0.00 C ATOM 549 SG CYS A 39 5.323 -2.296 -2.138 1.00 0.00 S ATOM 0 H CYS A 39 5.040 0.454 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 39 4.030 -0.829 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.842 -0.631 -1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.420 -1.803 -0.047 1.00 0.00 H new