USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 46:sc= 0.716 USER MOD Single : A 14 ASN : amide:sc= -0.802 X(o=-0.8,f=-0.69) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0191 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.222 -8.971 5.587 1.00 0.00 N ATOM 2 CA CYS A 1 -3.859 -8.977 4.179 1.00 0.00 C ATOM 3 C CYS A 1 -4.810 -8.102 3.390 1.00 0.00 C ATOM 4 O CYS A 1 -5.985 -8.426 3.327 1.00 0.00 O ATOM 5 CB CYS A 1 -3.893 -10.414 3.597 1.00 0.00 C ATOM 6 SG CYS A 1 -3.886 -10.386 1.768 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.562 -9.575 6.118 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.174 -7.999 5.954 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.190 -9.335 5.698 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.844 -8.588 4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.032 -10.976 3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.784 -10.932 3.952 1.00 0.00 H new ATOM 11 N LYS A 2 -4.297 -7.026 2.751 1.00 0.00 N ATOM 12 CA LYS A 2 -5.067 -6.270 1.764 1.00 0.00 C ATOM 13 C LYS A 2 -4.606 -6.780 0.415 1.00 0.00 C ATOM 14 O LYS A 2 -3.959 -7.811 0.422 1.00 0.00 O ATOM 15 CB LYS A 2 -4.665 -4.776 1.910 1.00 0.00 C ATOM 16 CG LYS A 2 -5.789 -3.787 1.503 1.00 0.00 C ATOM 17 CD LYS A 2 -5.324 -2.647 0.558 1.00 0.00 C ATOM 18 CE LYS A 2 -4.123 -1.796 1.042 1.00 0.00 C ATOM 19 NZ LYS A 2 -4.347 -1.191 2.375 1.00 0.00 N ATOM 0 H LYS A 2 -3.354 -6.670 2.908 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.145 -6.376 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.381 -4.584 2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.784 -4.584 1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.588 -4.344 1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.213 -3.346 2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.065 -3.086 -0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.169 -1.979 0.387 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.231 -2.422 1.078 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.929 -1.005 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.512 -0.634 2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.181 -0.571 2.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.505 -1.943 3.076 1.00 0.00 H new ATOM 33 N ALA A 3 -4.886 -6.116 -0.731 1.00 0.00 N ATOM 34 CA ALA A 3 -4.333 -6.536 -2.016 1.00 0.00 C ATOM 35 C ALA A 3 -3.604 -5.377 -2.676 1.00 0.00 C ATOM 36 O ALA A 3 -4.199 -4.322 -2.831 1.00 0.00 O ATOM 37 CB ALA A 3 -5.456 -7.108 -2.911 1.00 0.00 C ATOM 0 H ALA A 3 -5.488 -5.294 -0.780 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.603 -7.330 -1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.036 -7.419 -3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.912 -7.967 -2.418 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.213 -6.342 -3.079 1.00 0.00 H new ATOM 43 N ALA A 4 -2.320 -5.552 -3.073 1.00 0.00 N ATOM 44 CA ALA A 4 -1.586 -4.500 -3.769 1.00 0.00 C ATOM 45 C ALA A 4 -2.399 -3.955 -4.923 1.00 0.00 C ATOM 46 O ALA A 4 -3.033 -4.744 -5.605 1.00 0.00 O ATOM 47 CB ALA A 4 -0.243 -5.009 -4.360 1.00 0.00 C ATOM 0 H ALA A 4 -1.787 -6.408 -2.919 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.390 -3.730 -3.023 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.265 -4.189 -4.868 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.389 -5.385 -3.556 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.439 -5.810 -5.072 1.00 0.00 H new ATOM 53 N GLY A 5 -2.413 -2.614 -5.113 1.00 0.00 N ATOM 54 CA GLY A 5 -3.296 -1.974 -6.082 1.00 0.00 C ATOM 55 C GLY A 5 -4.378 -1.157 -5.412 1.00 0.00 C ATOM 56 O GLY A 5 -5.044 -0.438 -6.142 1.00 0.00 O ATOM 0 H GLY A 5 -1.816 -1.965 -4.600 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.709 -1.330 -6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.755 -2.736 -6.712 1.00 0.00 H new ATOM 60 N LYS A 6 -4.577 -1.228 -4.069 1.00 0.00 N ATOM 61 CA LYS A 6 -5.629 -0.451 -3.402 1.00 0.00 C ATOM 62 C LYS A 6 -5.029 0.599 -2.482 1.00 0.00 C ATOM 63 O LYS A 6 -3.848 0.485 -2.193 1.00 0.00 O ATOM 64 CB LYS A 6 -6.557 -1.433 -2.631 1.00 0.00 C ATOM 65 CG LYS A 6 -7.866 -1.768 -3.397 1.00 0.00 C ATOM 66 CD LYS A 6 -7.647 -2.772 -4.562 1.00 0.00 C ATOM 67 CE LYS A 6 -7.411 -4.237 -4.088 1.00 0.00 C ATOM 68 NZ LYS A 6 -8.270 -5.203 -4.815 1.00 0.00 N ATOM 0 H LYS A 6 -4.024 -1.812 -3.442 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.219 0.087 -4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.013 -2.357 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.811 -0.999 -1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.593 -2.183 -2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.294 -0.847 -3.794 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.516 -2.747 -5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.791 -2.448 -5.153 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.364 -4.501 -4.235 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.610 -4.308 -3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.081 -6.165 -4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.270 -4.968 -4.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.062 -5.155 -5.833 1.00 0.00 H new ATOM 82 N PRO A 7 -5.767 1.657 -2.036 1.00 0.00 N ATOM 83 CA PRO A 7 -5.111 2.805 -1.422 1.00 0.00 C ATOM 84 C PRO A 7 -4.359 2.597 -0.124 1.00 0.00 C ATOM 85 O PRO A 7 -4.947 2.063 0.803 1.00 0.00 O ATOM 86 CB PRO A 7 -6.292 3.799 -1.258 1.00 0.00 C ATOM 87 CG PRO A 7 -7.536 2.884 -1.263 1.00 0.00 C ATOM 88 CD PRO A 7 -7.188 1.815 -2.324 1.00 0.00 C ATOM 0 HA PRO A 7 -4.283 3.135 -2.050 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.214 4.365 -0.330 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.323 4.523 -2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.710 2.437 -0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.439 3.434 -1.528 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.750 0.891 -2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.375 2.156 -3.342 1.00 0.00 H new ATOM 96 N CYS A 8 -3.063 3.009 -0.063 1.00 0.00 N ATOM 97 CA CYS A 8 -2.253 2.896 1.160 1.00 0.00 C ATOM 98 C CYS A 8 -1.369 4.091 1.437 1.00 0.00 C ATOM 99 O CYS A 8 -1.058 4.790 0.486 1.00 0.00 O ATOM 100 CB CYS A 8 -1.410 1.624 1.336 1.00 0.00 C ATOM 101 SG CYS A 8 -0.081 1.621 0.106 1.00 0.00 S ATOM 0 H CYS A 8 -2.566 3.421 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.056 2.842 1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.992 1.586 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.035 0.739 1.217 1.00 0.00 H new ATOM 106 N SER A 9 -0.960 4.325 2.711 1.00 0.00 N ATOM 107 CA SER A 9 -0.060 5.436 3.017 1.00 0.00 C ATOM 108 C SER A 9 1.248 4.857 3.527 1.00 0.00 C ATOM 109 O SER A 9 1.232 4.148 4.522 1.00 0.00 O ATOM 110 CB SER A 9 -0.664 6.278 4.173 1.00 0.00 C ATOM 111 OG SER A 9 0.285 7.286 4.566 1.00 0.00 O ATOM 0 H SER A 9 -1.239 3.766 3.517 1.00 0.00 H new ATOM 0 HA SER A 9 0.086 6.048 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.596 6.743 3.852 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.904 5.636 5.021 1.00 0.00 H new ATOM 0 HG SER A 9 -0.091 7.823 5.295 1.00 0.00 H new ATOM 117 N ARG A 10 2.395 5.153 2.858 1.00 0.00 N ATOM 118 CA ARG A 10 3.688 4.577 3.250 1.00 0.00 C ATOM 119 C ARG A 10 4.134 4.850 4.668 1.00 0.00 C ATOM 120 O ARG A 10 5.152 4.291 5.045 1.00 0.00 O ATOM 121 CB ARG A 10 4.793 4.962 2.213 1.00 0.00 C ATOM 122 CG ARG A 10 6.167 4.248 2.405 1.00 0.00 C ATOM 123 CD ARG A 10 7.077 4.373 1.148 1.00 0.00 C ATOM 124 NE ARG A 10 7.377 5.772 0.818 1.00 0.00 N ATOM 125 CZ ARG A 10 7.656 6.225 -0.390 1.00 0.00 C ATOM 126 NH1 ARG A 10 7.732 5.468 -1.462 1.00 0.00 N ATOM 127 NH2 ARG A 10 7.880 7.512 -0.538 1.00 0.00 N ATOM 0 H ARG A 10 2.440 5.781 2.055 1.00 0.00 H new ATOM 0 HA ARG A 10 3.528 3.499 3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.423 4.738 1.213 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.952 6.039 2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.680 4.676 3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.999 3.194 2.626 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.009 3.834 1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.587 3.898 0.298 1.00 0.00 H new ATOM 0 HE ARG A 10 7.369 6.447 1.583 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.571 4.463 -1.389 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.952 5.885 -2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.836 8.134 0.270 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.098 7.889 -1.460 1.00 0.00 H new ATOM 141 N ILE A 11 3.413 5.622 5.512 1.00 0.00 N ATOM 142 CA ILE A 11 3.838 5.754 6.903 1.00 0.00 C ATOM 143 C ILE A 11 3.154 4.629 7.650 1.00 0.00 C ATOM 144 O ILE A 11 3.820 3.979 8.441 1.00 0.00 O ATOM 145 CB ILE A 11 3.449 7.128 7.533 1.00 0.00 C ATOM 146 CG1 ILE A 11 3.906 8.314 6.625 1.00 0.00 C ATOM 147 CG2 ILE A 11 4.057 7.245 8.961 1.00 0.00 C ATOM 148 CD1 ILE A 11 3.570 9.711 7.212 1.00 0.00 C ATOM 0 H ILE A 11 2.571 6.139 5.260 1.00 0.00 H new ATOM 0 HA ILE A 11 4.925 5.703 6.964 1.00 0.00 H new ATOM 0 HB ILE A 11 2.363 7.181 7.612 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.982 8.245 6.466 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.433 8.216 5.648 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.782 8.206 9.396 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.672 6.440 9.587 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.143 7.171 8.901 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.916 10.486 6.528 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.492 9.800 7.345 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.065 9.830 8.176 1.00 0.00 H new ATOM 160 N ALA A 12 1.842 4.383 7.416 1.00 0.00 N ATOM 161 CA ALA A 12 1.113 3.352 8.150 1.00 0.00 C ATOM 162 C ALA A 12 0.475 2.357 7.206 1.00 0.00 C ATOM 163 O ALA A 12 -0.725 2.475 7.009 1.00 0.00 O ATOM 164 CB ALA A 12 0.041 4.118 8.968 1.00 0.00 C ATOM 0 H ALA A 12 1.282 4.887 6.728 1.00 0.00 H new ATOM 0 HA ALA A 12 1.772 2.770 8.794 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.549 3.409 9.548 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.531 4.820 9.643 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.613 4.665 8.289 1.00 0.00 H new ATOM 170 N TYR A 13 1.220 1.382 6.620 1.00 0.00 N ATOM 171 CA TYR A 13 0.586 0.390 5.741 1.00 0.00 C ATOM 172 C TYR A 13 0.826 -1.047 6.158 1.00 0.00 C ATOM 173 O TYR A 13 1.982 -1.392 6.341 1.00 0.00 O ATOM 174 CB TYR A 13 1.046 0.573 4.271 1.00 0.00 C ATOM 175 CG TYR A 13 2.325 -0.191 3.903 1.00 0.00 C ATOM 176 CD1 TYR A 13 2.220 -1.511 3.457 1.00 0.00 C ATOM 177 CD2 TYR A 13 3.592 0.394 3.980 1.00 0.00 C ATOM 178 CE1 TYR A 13 3.329 -2.193 2.955 1.00 0.00 C ATOM 179 CE2 TYR A 13 4.710 -0.285 3.486 1.00 0.00 C ATOM 180 CZ TYR A 13 4.581 -1.577 2.957 1.00 0.00 C ATOM 181 OH TYR A 13 5.678 -2.266 2.432 1.00 0.00 O ATOM 0 H TYR A 13 2.227 1.271 6.740 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.484 0.577 5.831 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.242 0.250 3.609 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.206 1.635 4.083 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.264 -2.012 3.502 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.708 1.373 4.422 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.219 -3.195 2.566 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.680 0.189 3.512 1.00 0.00 H new ATOM 0 HH TYR A 13 5.431 -2.669 1.574 1.00 0.00 H new ATOM 191 N ASN A 14 -0.219 -1.905 6.294 1.00 0.00 N ATOM 192 CA ASN A 14 -0.028 -3.359 6.317 1.00 0.00 C ATOM 193 C ASN A 14 -0.810 -3.889 5.124 1.00 0.00 C ATOM 194 O ASN A 14 -2.024 -3.938 5.241 1.00 0.00 O ATOM 195 CB ASN A 14 -0.424 -3.920 7.719 1.00 0.00 C ATOM 196 CG ASN A 14 -1.630 -4.828 7.725 1.00 0.00 C ATOM 197 OD1 ASN A 14 -2.683 -4.421 8.190 1.00 0.00 O ATOM 198 ND2 ASN A 14 -1.502 -6.072 7.212 1.00 0.00 N ATOM 0 H ASN A 14 -1.190 -1.607 6.388 1.00 0.00 H new ATOM 0 HA ASN A 14 1.006 -3.686 6.204 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.426 -4.467 8.128 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.616 -3.081 8.388 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.301 -6.705 7.205 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.606 -6.377 6.832 1.00 0.00 H new ATOM 205 N CYS A 15 -0.183 -4.262 3.976 1.00 0.00 N ATOM 206 CA CYS A 15 -0.927 -4.780 2.821 1.00 0.00 C ATOM 207 C CYS A 15 -0.664 -6.265 2.741 1.00 0.00 C ATOM 208 O CYS A 15 0.044 -6.740 3.615 1.00 0.00 O ATOM 209 CB CYS A 15 -0.433 -4.117 1.507 1.00 0.00 C ATOM 210 SG CYS A 15 -0.595 -2.309 1.561 1.00 0.00 S ATOM 0 H CYS A 15 0.826 -4.210 3.837 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.989 -4.564 2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.610 -4.383 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.005 -4.508 0.665 1.00 0.00 H new ATOM 215 N CYS A 16 -1.161 -7.025 1.729 1.00 0.00 N ATOM 216 CA CYS A 16 -0.657 -8.400 1.613 1.00 0.00 C ATOM 217 C CYS A 16 0.832 -8.264 1.369 1.00 0.00 C ATOM 218 O CYS A 16 1.594 -8.513 2.291 1.00 0.00 O ATOM 219 CB CYS A 16 -1.260 -9.361 0.541 1.00 0.00 C ATOM 220 SG CYS A 16 -1.990 -10.887 1.245 1.00 0.00 S ATOM 0 H CYS A 16 -1.853 -6.733 1.039 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.961 -8.893 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.027 -8.828 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.479 -9.636 -0.168 1.00 0.00 H new ATOM 225 N THR A 17 1.260 -7.890 0.137 1.00 0.00 N ATOM 226 CA THR A 17 2.685 -7.715 -0.145 1.00 0.00 C ATOM 227 C THR A 17 2.939 -6.453 -0.935 1.00 0.00 C ATOM 228 O THR A 17 2.023 -6.039 -1.627 1.00 0.00 O ATOM 229 CB THR A 17 3.264 -8.968 -0.857 1.00 0.00 C ATOM 230 OG1 THR A 17 4.701 -8.882 -0.835 1.00 0.00 O ATOM 231 CG2 THR A 17 2.759 -9.099 -2.320 1.00 0.00 C ATOM 0 H THR A 17 0.643 -7.710 -0.655 1.00 0.00 H new ATOM 0 HA THR A 17 3.207 -7.606 0.806 1.00 0.00 H new ATOM 0 HB THR A 17 2.923 -9.856 -0.325 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.083 -9.668 -1.280 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.191 -9.990 -2.776 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.672 -9.180 -2.324 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.059 -8.219 -2.889 1.00 0.00 H new ATOM 239 N GLY A 18 4.159 -5.860 -0.880 1.00 0.00 N ATOM 240 CA GLY A 18 4.552 -4.838 -1.847 1.00 0.00 C ATOM 241 C GLY A 18 5.121 -3.594 -1.206 1.00 0.00 C ATOM 242 O GLY A 18 5.577 -3.662 -0.076 1.00 0.00 O ATOM 0 H GLY A 18 4.869 -6.077 -0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.292 -5.258 -2.528 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.685 -4.564 -2.448 1.00 0.00 H new ATOM 246 N SER A 19 5.088 -2.464 -1.957 1.00 0.00 N ATOM 247 CA SER A 19 5.626 -1.181 -1.505 1.00 0.00 C ATOM 248 C SER A 19 4.552 -0.123 -1.628 1.00 0.00 C ATOM 249 O SER A 19 3.839 -0.164 -2.618 1.00 0.00 O ATOM 250 CB SER A 19 6.870 -0.759 -2.322 1.00 0.00 C ATOM 251 OG SER A 19 7.890 -1.758 -2.155 1.00 0.00 O ATOM 0 H SER A 19 4.684 -2.430 -2.893 1.00 0.00 H new ATOM 0 HA SER A 19 5.936 -1.289 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.612 -0.654 -3.376 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.233 0.212 -1.984 1.00 0.00 H new ATOM 0 HG SER A 19 8.684 -1.504 -2.669 1.00 0.00 H new ATOM 257 N CYS A 20 4.400 0.811 -0.660 1.00 0.00 N ATOM 258 CA CYS A 20 3.326 1.798 -0.749 1.00 0.00 C ATOM 259 C CYS A 20 3.803 2.992 -1.544 1.00 0.00 C ATOM 260 O CYS A 20 4.846 3.542 -1.239 1.00 0.00 O ATOM 261 CB CYS A 20 2.799 2.227 0.644 1.00 0.00 C ATOM 262 SG CYS A 20 1.549 1.010 1.151 1.00 0.00 S ATOM 0 H CYS A 20 4.994 0.893 0.165 1.00 0.00 H new ATOM 0 HA CYS A 20 2.484 1.334 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.613 2.265 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.366 3.226 0.599 1.00 0.00 H new ATOM 267 N ARG A 21 3.043 3.368 -2.599 1.00 0.00 N ATOM 268 CA ARG A 21 3.406 4.441 -3.516 1.00 0.00 C ATOM 269 C ARG A 21 2.335 5.497 -3.417 1.00 0.00 C ATOM 270 O ARG A 21 1.241 5.124 -3.030 1.00 0.00 O ATOM 271 CB ARG A 21 3.570 3.996 -4.991 1.00 0.00 C ATOM 272 CG ARG A 21 4.857 3.146 -5.216 1.00 0.00 C ATOM 273 CD ARG A 21 5.489 3.467 -6.602 1.00 0.00 C ATOM 274 NE ARG A 21 4.548 3.238 -7.702 1.00 0.00 N ATOM 275 CZ ARG A 21 4.716 3.706 -8.922 1.00 0.00 C ATOM 276 NH1 ARG A 21 5.779 4.385 -9.290 1.00 0.00 N ATOM 277 NH2 ARG A 21 3.781 3.484 -9.819 1.00 0.00 N ATOM 0 H ARG A 21 2.155 2.922 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 21 4.387 4.812 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.698 3.416 -5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.603 4.877 -5.632 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.578 3.351 -4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.614 2.085 -5.158 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.819 4.506 -6.618 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.375 2.849 -6.748 1.00 0.00 H new ATOM 0 HE ARG A 21 3.713 2.683 -7.512 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.523 4.572 -8.618 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.860 4.726 -10.248 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.945 2.958 -9.565 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.892 3.838 -10.769 1.00 0.00 H new ATOM 291 N SER A 22 2.655 6.781 -3.704 1.00 0.00 N ATOM 292 CA SER A 22 1.751 7.912 -3.489 1.00 0.00 C ATOM 293 C SER A 22 0.339 7.620 -3.954 1.00 0.00 C ATOM 294 O SER A 22 -0.069 8.050 -5.021 1.00 0.00 O ATOM 295 CB SER A 22 2.283 9.148 -4.276 1.00 0.00 C ATOM 296 OG SER A 22 1.349 10.240 -4.255 1.00 0.00 O ATOM 0 H SER A 22 3.558 7.052 -4.094 1.00 0.00 H new ATOM 0 HA SER A 22 1.721 8.105 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.230 9.472 -3.845 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.484 8.862 -5.308 1.00 0.00 H new ATOM 0 HG SER A 22 1.718 10.996 -4.757 1.00 0.00 H new ATOM 302 N GLY A 23 -0.407 6.867 -3.109 1.00 0.00 N ATOM 303 CA GLY A 23 -1.795 6.518 -3.388 1.00 0.00 C ATOM 304 C GLY A 23 -2.039 5.039 -3.577 1.00 0.00 C ATOM 305 O GLY A 23 -3.175 4.670 -3.341 1.00 0.00 O ATOM 0 H GLY A 23 -0.055 6.495 -2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.419 6.875 -2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.116 7.045 -4.286 1.00 0.00 H new ATOM 309 N LYS A 24 -1.075 4.176 -3.980 1.00 0.00 N ATOM 310 CA LYS A 24 -1.383 2.763 -4.252 1.00 0.00 C ATOM 311 C LYS A 24 -0.649 1.851 -3.296 1.00 0.00 C ATOM 312 O LYS A 24 0.343 2.313 -2.755 1.00 0.00 O ATOM 313 CB LYS A 24 -0.843 2.364 -5.654 1.00 0.00 C ATOM 314 CG LYS A 24 -1.320 3.318 -6.779 1.00 0.00 C ATOM 315 CD LYS A 24 -0.666 2.931 -8.136 1.00 0.00 C ATOM 316 CE LYS A 24 -1.080 3.861 -9.311 1.00 0.00 C ATOM 317 NZ LYS A 24 -0.520 5.230 -9.208 1.00 0.00 N ATOM 0 H LYS A 24 -0.098 4.433 -4.120 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.464 2.659 -4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.247 2.356 -5.629 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.164 1.348 -5.886 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.406 3.273 -6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.063 4.346 -6.525 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.418 2.956 -8.028 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.938 1.905 -8.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.754 3.414 -10.250 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.168 3.924 -9.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.835 5.796 -10.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.851 5.675 -8.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.519 5.181 -9.202 1.00 0.00 H new ATOM 331 N CYS A 25 -1.087 0.575 -3.115 1.00 0.00 N ATOM 332 CA CYS A 25 -0.255 -0.413 -2.420 1.00 0.00 C ATOM 333 C CYS A 25 0.347 -1.396 -3.385 1.00 0.00 C ATOM 334 O CYS A 25 0.078 -1.348 -4.573 1.00 0.00 O ATOM 335 CB CYS A 25 -0.976 -1.154 -1.260 1.00 0.00 C ATOM 336 SG CYS A 25 0.351 -1.748 -0.143 1.00 0.00 S ATOM 0 H CYS A 25 -1.990 0.225 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 25 0.543 0.165 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.659 -0.486 -0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.571 -1.986 -1.638 1.00 0.00 H new TER 341 CYS A 25