USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 GLU N :NH3+ 169:sc= -0.0107 (180deg=-0.149) USER MOD Single : A 2 ASN : amide:sc= -0.19 K(o=-0.19,f=-1.7) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -77:sc= 1.27 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -66:sc= 1.08 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.288 X(o=-0.29,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -23.602 -1.875 3.221 1.00 0.00 N ATOM 2 CA GLU A 1 -24.005 -3.252 2.814 1.00 0.00 C ATOM 3 C GLU A 1 -23.459 -3.551 1.418 1.00 0.00 C ATOM 4 O GLU A 1 -24.094 -4.214 0.619 1.00 0.00 O ATOM 5 CB GLU A 1 -25.533 -3.352 2.798 1.00 0.00 C ATOM 6 CG GLU A 1 -25.988 -4.393 3.822 1.00 0.00 C ATOM 7 CD GLU A 1 -26.301 -3.700 5.150 1.00 0.00 C ATOM 8 OE1 GLU A 1 -25.388 -3.143 5.733 1.00 0.00 O ATOM 9 OE2 GLU A 1 -27.449 -3.740 5.560 1.00 0.00 O ATOM 0 H1 GLU A 1 -24.121 -1.601 4.079 1.00 0.00 H new ATOM 0 H2 GLU A 1 -22.580 -1.855 3.414 1.00 0.00 H new ATOM 0 H3 GLU A 1 -23.823 -1.208 2.454 1.00 0.00 H new ATOM 0 HA GLU A 1 -23.601 -3.974 3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -25.974 -2.382 3.029 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -25.879 -3.630 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -26.871 -4.917 3.456 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -25.209 -5.142 3.965 1.00 0.00 H new ATOM 18 N ASN A 2 -22.286 -3.066 1.116 1.00 0.00 N ATOM 19 CA ASN A 2 -21.695 -3.320 -0.228 1.00 0.00 C ATOM 20 C ASN A 2 -20.358 -2.585 -0.338 1.00 0.00 C ATOM 21 O ASN A 2 -20.145 -1.569 0.292 1.00 0.00 O ATOM 22 CB ASN A 2 -22.651 -2.809 -1.310 1.00 0.00 C ATOM 23 CG ASN A 2 -23.103 -1.390 -0.963 1.00 0.00 C ATOM 24 OD1 ASN A 2 -22.317 -0.464 -0.998 1.00 0.00 O ATOM 25 ND2 ASN A 2 -24.345 -1.178 -0.627 1.00 0.00 N ATOM 0 H ASN A 2 -21.711 -2.504 1.743 1.00 0.00 H new ATOM 0 HA ASN A 2 -21.536 -4.390 -0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -22.156 -2.817 -2.281 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -23.515 -3.469 -1.388 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -24.656 -0.235 -0.394 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -25.005 -1.955 -0.598 1.00 0.00 H new ATOM 32 N PHE A 3 -19.453 -3.091 -1.131 1.00 0.00 N ATOM 33 CA PHE A 3 -18.131 -2.417 -1.272 1.00 0.00 C ATOM 34 C PHE A 3 -17.392 -2.475 0.066 1.00 0.00 C ATOM 35 O PHE A 3 -17.796 -1.865 1.035 1.00 0.00 O ATOM 36 CB PHE A 3 -18.342 -0.957 -1.675 1.00 0.00 C ATOM 37 CG PHE A 3 -18.019 -0.787 -3.141 1.00 0.00 C ATOM 38 CD1 PHE A 3 -18.973 -1.118 -4.111 1.00 0.00 C ATOM 39 CD2 PHE A 3 -16.766 -0.300 -3.530 1.00 0.00 C ATOM 40 CE1 PHE A 3 -18.674 -0.961 -5.469 1.00 0.00 C ATOM 41 CE2 PHE A 3 -16.467 -0.143 -4.888 1.00 0.00 C ATOM 42 CZ PHE A 3 -17.420 -0.473 -5.858 1.00 0.00 C ATOM 0 H PHE A 3 -19.571 -3.939 -1.685 1.00 0.00 H new ATOM 0 HA PHE A 3 -17.543 -2.922 -2.038 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -19.373 -0.661 -1.482 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.706 -0.307 -1.074 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -19.940 -1.495 -3.811 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.030 -0.045 -2.782 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -19.410 -1.216 -6.217 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -15.500 0.233 -5.188 1.00 0.00 H new ATOM 0 HZ PHE A 3 -17.189 -0.352 -6.906 1.00 0.00 H new ATOM 52 N SER A 4 -16.312 -3.204 0.130 1.00 0.00 N ATOM 53 CA SER A 4 -15.556 -3.301 1.411 1.00 0.00 C ATOM 54 C SER A 4 -14.078 -3.571 1.116 1.00 0.00 C ATOM 55 O SER A 4 -13.682 -3.738 -0.020 1.00 0.00 O ATOM 56 CB SER A 4 -16.124 -4.442 2.253 1.00 0.00 C ATOM 57 OG SER A 4 -16.434 -3.956 3.552 1.00 0.00 O ATOM 0 H SER A 4 -15.921 -3.736 -0.647 1.00 0.00 H new ATOM 0 HA SER A 4 -15.650 -2.363 1.958 1.00 0.00 H new ATOM 0 HB2 SER A 4 -17.019 -4.848 1.781 1.00 0.00 H new ATOM 0 HB3 SER A 4 -15.402 -5.255 2.319 1.00 0.00 H new ATOM 0 HG SER A 4 -16.800 -4.685 4.095 1.00 0.00 H new ATOM 63 N GLY A 5 -13.261 -3.615 2.132 1.00 0.00 N ATOM 64 CA GLY A 5 -11.809 -3.875 1.912 1.00 0.00 C ATOM 65 C GLY A 5 -11.081 -2.549 1.686 1.00 0.00 C ATOM 66 O GLY A 5 -11.691 -1.502 1.599 1.00 0.00 O ATOM 0 H GLY A 5 -13.535 -3.482 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -11.387 -4.391 2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.672 -4.528 1.050 1.00 0.00 H new ATOM 70 N GLY A 6 -9.781 -2.585 1.590 1.00 0.00 N ATOM 71 CA GLY A 6 -9.014 -1.325 1.368 1.00 0.00 C ATOM 72 C GLY A 6 -8.486 -1.295 -0.068 1.00 0.00 C ATOM 73 O GLY A 6 -9.232 -1.115 -1.011 1.00 0.00 O ATOM 0 H GLY A 6 -9.216 -3.432 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -9.653 -0.461 1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.185 -1.262 2.073 1.00 0.00 H new ATOM 77 N CYS A 7 -7.204 -1.465 -0.244 1.00 0.00 N ATOM 78 CA CYS A 7 -6.632 -1.446 -1.619 1.00 0.00 C ATOM 79 C CYS A 7 -6.546 -2.876 -2.158 1.00 0.00 C ATOM 80 O CYS A 7 -7.295 -3.265 -3.032 1.00 0.00 O ATOM 81 CB CYS A 7 -5.231 -0.828 -1.581 1.00 0.00 C ATOM 82 SG CYS A 7 -5.235 0.610 -0.482 1.00 0.00 S ATOM 0 H CYS A 7 -6.529 -1.616 0.505 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.273 -0.852 -2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.507 -1.564 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.925 -0.531 -2.584 1.00 0.00 H new ATOM 87 N VAL A 8 -5.641 -3.662 -1.642 1.00 0.00 N ATOM 88 CA VAL A 8 -5.512 -5.067 -2.125 1.00 0.00 C ATOM 89 C VAL A 8 -4.836 -5.915 -1.048 1.00 0.00 C ATOM 90 O VAL A 8 -4.394 -5.412 -0.035 1.00 0.00 O ATOM 91 CB VAL A 8 -4.670 -5.095 -3.403 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.520 -4.637 -4.589 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.471 -4.157 -3.242 1.00 0.00 C ATOM 0 H VAL A 8 -4.986 -3.393 -0.908 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.502 -5.470 -2.337 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.318 -6.111 -3.583 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.918 -4.658 -5.498 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.374 -5.305 -4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.875 -3.622 -4.412 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.870 -4.175 -4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.825 -3.142 -3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.863 -4.485 -2.399 1.00 0.00 H new ATOM 103 N ALA A 9 -4.749 -7.201 -1.257 1.00 0.00 N ATOM 104 CA ALA A 9 -4.102 -8.079 -0.241 1.00 0.00 C ATOM 105 C ALA A 9 -2.586 -7.872 -0.279 1.00 0.00 C ATOM 106 O ALA A 9 -2.022 -7.510 -1.292 1.00 0.00 O ATOM 107 CB ALA A 9 -4.425 -9.541 -0.552 1.00 0.00 C ATOM 0 H ALA A 9 -5.098 -7.681 -2.087 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.478 -7.826 0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.952 -10.184 0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.505 -9.689 -0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.049 -9.794 -1.543 1.00 0.00 H new ATOM 113 N GLY A 10 -1.920 -8.100 0.821 1.00 0.00 N ATOM 114 CA GLY A 10 -0.441 -7.916 0.851 1.00 0.00 C ATOM 115 C GLY A 10 -0.109 -6.426 0.757 1.00 0.00 C ATOM 116 O GLY A 10 1.024 -6.045 0.542 1.00 0.00 O ATOM 0 H GLY A 10 -2.337 -8.406 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.031 -8.333 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.020 -8.455 0.023 1.00 0.00 H new ATOM 120 N TYR A 11 -1.089 -5.579 0.919 1.00 0.00 N ATOM 121 CA TYR A 11 -0.829 -4.114 0.840 1.00 0.00 C ATOM 122 C TYR A 11 -1.133 -3.468 2.192 1.00 0.00 C ATOM 123 O TYR A 11 -2.268 -3.173 2.508 1.00 0.00 O ATOM 124 CB TYR A 11 -1.725 -3.494 -0.234 1.00 0.00 C ATOM 125 CG TYR A 11 -0.972 -3.423 -1.539 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.564 -4.602 -2.176 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.683 -2.180 -2.116 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.133 -4.536 -3.389 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.015 -2.117 -3.328 1.00 0.00 C ATOM 130 CZ TYR A 11 0.423 -3.294 -3.964 1.00 0.00 C ATOM 131 OH TYR A 11 1.110 -3.231 -5.158 1.00 0.00 O ATOM 0 H TYR A 11 -2.058 -5.839 1.103 1.00 0.00 H new ATOM 0 HA TYR A 11 0.217 -3.944 0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.630 -4.090 -0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.039 -2.496 0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.787 -5.561 -1.732 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.998 -1.271 -1.626 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.447 -5.445 -3.881 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.239 -1.158 -3.772 1.00 0.00 H new ATOM 0 HH TYR A 11 1.228 -2.294 -5.419 1.00 0.00 H new ATOM 141 N MET A 12 -0.127 -3.245 2.993 1.00 0.00 N ATOM 142 CA MET A 12 -0.360 -2.618 4.325 1.00 0.00 C ATOM 143 C MET A 12 -0.856 -1.184 4.130 1.00 0.00 C ATOM 144 O MET A 12 -0.345 -0.445 3.311 1.00 0.00 O ATOM 145 CB MET A 12 0.950 -2.599 5.117 1.00 0.00 C ATOM 146 CG MET A 12 0.771 -3.381 6.418 1.00 0.00 C ATOM 147 SD MET A 12 -0.123 -2.364 7.617 1.00 0.00 S ATOM 148 CE MET A 12 -0.754 -3.719 8.638 1.00 0.00 C ATOM 0 H MET A 12 0.845 -3.470 2.783 1.00 0.00 H new ATOM 0 HA MET A 12 -1.107 -3.193 4.872 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.752 -3.038 4.524 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.241 -1.571 5.335 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.223 -4.303 6.227 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.743 -3.666 6.820 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.348 -3.312 9.457 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.377 -4.374 8.029 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.082 -4.288 9.044 1.00 0.00 H new ATOM 158 N ARG A 13 -1.851 -0.783 4.874 1.00 0.00 N ATOM 159 CA ARG A 13 -2.375 0.604 4.728 1.00 0.00 C ATOM 160 C ARG A 13 -1.445 1.578 5.453 1.00 0.00 C ATOM 161 O ARG A 13 -1.213 1.463 6.639 1.00 0.00 O ATOM 162 CB ARG A 13 -3.776 0.690 5.337 1.00 0.00 C ATOM 163 CG ARG A 13 -4.313 2.114 5.180 1.00 0.00 C ATOM 164 CD ARG A 13 -4.558 2.725 6.561 1.00 0.00 C ATOM 165 NE ARG A 13 -5.510 1.866 7.322 1.00 0.00 N ATOM 166 CZ ARG A 13 -5.530 1.912 8.626 1.00 0.00 C ATOM 167 NH1 ARG A 13 -4.410 1.937 9.296 1.00 0.00 N ATOM 168 NH2 ARG A 13 -6.670 1.932 9.260 1.00 0.00 N ATOM 0 H ARG A 13 -2.322 -1.355 5.575 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.423 0.863 3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.443 -0.018 4.844 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.743 0.416 6.392 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.601 2.723 4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.240 2.103 4.606 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.617 2.813 7.104 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.962 3.732 6.459 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.145 1.243 6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.519 1.921 8.800 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.426 1.973 10.315 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.545 1.912 8.736 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.686 1.968 10.279 1.00 0.00 H new ATOM 182 N THR A 14 -0.912 2.536 4.747 1.00 0.00 N ATOM 183 CA THR A 14 0.001 3.519 5.395 1.00 0.00 C ATOM 184 C THR A 14 -0.823 4.662 5.992 1.00 0.00 C ATOM 185 O THR A 14 -1.933 4.912 5.565 1.00 0.00 O ATOM 186 CB THR A 14 0.972 4.077 4.352 1.00 0.00 C ATOM 187 OG1 THR A 14 0.261 4.906 3.445 1.00 0.00 O ATOM 188 CG2 THR A 14 1.622 2.923 3.589 1.00 0.00 C ATOM 0 H THR A 14 -1.069 2.681 3.750 1.00 0.00 H new ATOM 0 HA THR A 14 0.565 3.026 6.187 1.00 0.00 H new ATOM 0 HB THR A 14 1.746 4.661 4.850 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.241 4.347 2.816 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.313 3.321 2.846 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.166 2.286 4.287 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.851 2.337 3.089 1.00 0.00 H new ATOM 196 N PRO A 15 -0.251 5.321 6.966 1.00 0.00 N ATOM 197 CA PRO A 15 -0.904 6.450 7.653 1.00 0.00 C ATOM 198 C PRO A 15 -0.819 7.718 6.797 1.00 0.00 C ATOM 199 O PRO A 15 -1.379 8.742 7.132 1.00 0.00 O ATOM 200 CB PRO A 15 -0.092 6.604 8.941 1.00 0.00 C ATOM 201 CG PRO A 15 1.290 5.962 8.665 1.00 0.00 C ATOM 202 CD PRO A 15 1.099 5.003 7.474 1.00 0.00 C ATOM 0 HA PRO A 15 -1.964 6.283 7.842 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.015 7.655 9.210 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.590 6.110 9.776 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.033 6.725 8.433 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.650 5.424 9.542 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.860 5.161 6.709 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.172 3.961 7.786 1.00 0.00 H new ATOM 210 N ASP A 16 -0.120 7.656 5.697 1.00 0.00 N ATOM 211 CA ASP A 16 -0.001 8.858 4.823 1.00 0.00 C ATOM 212 C ASP A 16 -1.108 8.839 3.768 1.00 0.00 C ATOM 213 O ASP A 16 -1.185 9.706 2.920 1.00 0.00 O ATOM 214 CB ASP A 16 1.363 8.847 4.127 1.00 0.00 C ATOM 215 CG ASP A 16 2.410 9.483 5.044 1.00 0.00 C ATOM 216 OD1 ASP A 16 2.018 10.066 6.041 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.586 9.373 4.735 1.00 0.00 O ATOM 0 H ASP A 16 0.373 6.827 5.366 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.096 9.758 5.431 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.651 7.824 3.884 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.307 9.395 3.186 1.00 0.00 H new ATOM 222 N GLY A 17 -1.968 7.857 3.811 1.00 0.00 N ATOM 223 CA GLY A 17 -3.069 7.789 2.809 1.00 0.00 C ATOM 224 C GLY A 17 -2.534 7.200 1.501 1.00 0.00 C ATOM 225 O GLY A 17 -2.640 7.799 0.451 1.00 0.00 O ATOM 0 H GLY A 17 -1.955 7.101 4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.884 7.174 3.190 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.476 8.785 2.632 1.00 0.00 H new ATOM 229 N ARG A 18 -1.960 6.029 1.559 1.00 0.00 N ATOM 230 CA ARG A 18 -1.418 5.403 0.318 1.00 0.00 C ATOM 231 C ARG A 18 -1.314 3.890 0.515 1.00 0.00 C ATOM 232 O ARG A 18 -1.094 3.410 1.609 1.00 0.00 O ATOM 233 CB ARG A 18 -0.031 5.976 0.021 1.00 0.00 C ATOM 234 CG ARG A 18 0.098 6.249 -1.478 1.00 0.00 C ATOM 235 CD ARG A 18 1.296 7.166 -1.732 1.00 0.00 C ATOM 236 NE ARG A 18 1.074 7.936 -2.988 1.00 0.00 N ATOM 237 CZ ARG A 18 1.219 9.233 -2.991 1.00 0.00 C ATOM 238 NH1 ARG A 18 0.271 9.999 -2.525 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.314 9.766 -3.464 1.00 0.00 N ATOM 0 H ARG A 18 -1.843 5.479 2.410 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.085 5.616 -0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.122 6.897 0.584 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.740 5.275 0.341 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.224 5.311 -2.019 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.814 6.713 -1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.429 7.849 -0.893 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.209 6.576 -1.811 1.00 0.00 H new ATOM 0 HE ARG A 18 0.809 7.450 -3.845 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.585 9.584 -2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.386 11.012 -2.528 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.055 9.169 -3.831 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.428 10.780 -3.467 1.00 0.00 H new ATOM 253 N CYS A 19 -1.473 3.132 -0.536 1.00 0.00 N ATOM 254 CA CYS A 19 -1.383 1.652 -0.406 1.00 0.00 C ATOM 255 C CYS A 19 0.039 1.195 -0.742 1.00 0.00 C ATOM 256 O CYS A 19 0.483 1.292 -1.868 1.00 0.00 O ATOM 257 CB CYS A 19 -2.369 0.991 -1.373 1.00 0.00 C ATOM 258 SG CYS A 19 -3.938 1.895 -1.344 1.00 0.00 S ATOM 0 H CYS A 19 -1.661 3.475 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.627 1.364 0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.958 0.987 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.531 -0.049 -1.090 1.00 0.00 H new ATOM 263 N LYS A 20 0.757 0.700 0.229 1.00 0.00 N ATOM 264 CA LYS A 20 2.149 0.238 -0.036 1.00 0.00 C ATOM 265 C LYS A 20 2.216 -1.286 0.111 1.00 0.00 C ATOM 266 O LYS A 20 1.463 -1.868 0.866 1.00 0.00 O ATOM 267 CB LYS A 20 3.103 0.891 0.966 1.00 0.00 C ATOM 268 CG LYS A 20 3.930 1.965 0.258 1.00 0.00 C ATOM 269 CD LYS A 20 4.995 2.505 1.216 1.00 0.00 C ATOM 270 CE LYS A 20 6.366 2.454 0.538 1.00 0.00 C ATOM 271 NZ LYS A 20 7.046 1.176 0.892 1.00 0.00 N ATOM 0 H LYS A 20 0.440 0.596 1.193 1.00 0.00 H new ATOM 0 HA LYS A 20 2.440 0.519 -1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.538 1.334 1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.761 0.139 1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.403 1.547 -0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.283 2.775 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.757 3.530 1.501 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.008 1.914 2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.252 2.531 -0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.973 3.302 0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.978 1.140 0.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.167 1.121 1.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.469 0.374 0.568 1.00 0.00 H new ATOM 285 N PRO A 21 3.121 -1.885 -0.620 1.00 0.00 N ATOM 286 CA PRO A 21 3.321 -3.345 -0.598 1.00 0.00 C ATOM 287 C PRO A 21 4.100 -3.759 0.653 1.00 0.00 C ATOM 288 O PRO A 21 4.986 -3.061 1.105 1.00 0.00 O ATOM 289 CB PRO A 21 4.137 -3.613 -1.867 1.00 0.00 C ATOM 290 CG PRO A 21 4.833 -2.279 -2.229 1.00 0.00 C ATOM 291 CD PRO A 21 4.032 -1.162 -1.533 1.00 0.00 C ATOM 0 HA PRO A 21 2.387 -3.907 -0.571 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.871 -4.401 -1.697 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.492 -3.948 -2.680 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.870 -2.279 -1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.848 -2.130 -3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.687 -0.483 -0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.479 -0.560 -2.254 1.00 0.00 H new ATOM 299 N THR A 22 3.775 -4.889 1.219 1.00 0.00 N ATOM 300 CA THR A 22 4.497 -5.344 2.442 1.00 0.00 C ATOM 301 C THR A 22 4.949 -6.795 2.262 1.00 0.00 C ATOM 302 O THR A 22 4.694 -7.643 3.095 1.00 0.00 O ATOM 303 CB THR A 22 3.563 -5.246 3.650 1.00 0.00 C ATOM 304 OG1 THR A 22 4.114 -5.983 4.733 1.00 0.00 O ATOM 305 CG2 THR A 22 2.192 -5.816 3.286 1.00 0.00 C ATOM 0 H THR A 22 3.042 -5.516 0.888 1.00 0.00 H new ATOM 0 HA THR A 22 5.370 -4.712 2.604 1.00 0.00 H new ATOM 0 HB THR A 22 3.452 -4.201 3.940 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.120 -6.937 4.510 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.528 -5.745 4.148 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.771 -5.249 2.456 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.298 -6.861 2.994 1.00 0.00 H new ATOM 313 N PHE A 23 5.625 -7.086 1.184 1.00 0.00 N ATOM 314 CA PHE A 23 6.096 -8.482 0.956 1.00 0.00 C ATOM 315 C PHE A 23 7.552 -8.450 0.483 1.00 0.00 C ATOM 316 O PHE A 23 7.846 -8.054 -0.629 1.00 0.00 O ATOM 317 CB PHE A 23 5.225 -9.149 -0.111 1.00 0.00 C ATOM 318 CG PHE A 23 4.292 -10.137 0.545 1.00 0.00 C ATOM 319 CD1 PHE A 23 3.237 -9.680 1.344 1.00 0.00 C ATOM 320 CD2 PHE A 23 4.480 -11.511 0.357 1.00 0.00 C ATOM 321 CE1 PHE A 23 2.372 -10.595 1.955 1.00 0.00 C ATOM 322 CE2 PHE A 23 3.616 -12.426 0.968 1.00 0.00 C ATOM 323 CZ PHE A 23 2.562 -11.969 1.766 1.00 0.00 C ATOM 0 H PHE A 23 5.871 -6.419 0.453 1.00 0.00 H new ATOM 0 HA PHE A 23 6.024 -9.049 1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.652 -8.395 -0.651 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.853 -9.657 -0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.090 -8.620 1.489 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.293 -11.865 -0.260 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.559 -10.241 2.572 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.763 -13.486 0.823 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.895 -12.676 2.236 1.00 0.00 H new ATOM 333 N TYR A 24 8.468 -8.857 1.319 1.00 0.00 N ATOM 334 CA TYR A 24 9.904 -8.842 0.915 1.00 0.00 C ATOM 335 C TYR A 24 10.461 -10.267 0.928 1.00 0.00 C ATOM 336 O TYR A 24 11.660 -10.473 0.910 1.00 0.00 O ATOM 337 CB TYR A 24 10.697 -7.978 1.899 1.00 0.00 C ATOM 338 CG TYR A 24 11.940 -7.453 1.221 1.00 0.00 C ATOM 339 CD1 TYR A 24 11.862 -6.324 0.397 1.00 0.00 C ATOM 340 CD2 TYR A 24 13.169 -8.094 1.417 1.00 0.00 C ATOM 341 CE1 TYR A 24 13.013 -5.838 -0.234 1.00 0.00 C ATOM 342 CE2 TYR A 24 14.320 -7.608 0.787 1.00 0.00 C ATOM 343 CZ TYR A 24 14.243 -6.479 -0.037 1.00 0.00 C ATOM 344 OH TYR A 24 15.378 -5.999 -0.659 1.00 0.00 O ATOM 0 H TYR A 24 8.285 -9.199 2.263 1.00 0.00 H new ATOM 0 HA TYR A 24 9.992 -8.431 -0.091 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.082 -7.148 2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.969 -8.564 2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 24 10.914 -5.828 0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.229 -8.964 2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 24 12.953 -4.969 -0.873 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.268 -8.104 0.936 1.00 0.00 H new ATOM 0 HH TYR A 24 16.145 -6.558 -0.416 1.00 0.00 H new ATOM 354 N GLN A 25 9.609 -11.252 0.954 1.00 0.00 N ATOM 355 CA GLN A 25 10.099 -12.660 0.967 1.00 0.00 C ATOM 356 C GLN A 25 10.964 -12.908 -0.270 1.00 0.00 C ATOM 357 O GLN A 25 11.469 -14.009 -0.404 1.00 0.00 O ATOM 358 CB GLN A 25 8.906 -13.617 0.955 1.00 0.00 C ATOM 359 CG GLN A 25 9.278 -14.905 1.697 1.00 0.00 C ATOM 360 CD GLN A 25 8.035 -15.483 2.374 1.00 0.00 C ATOM 361 OE1 GLN A 25 8.125 -16.064 3.436 1.00 0.00 O ATOM 362 NE2 GLN A 25 6.871 -15.348 1.800 1.00 0.00 N ATOM 363 OXT GLN A 25 11.109 -11.991 -1.061 1.00 0.00 O ATOM 0 H GLN A 25 8.595 -11.145 0.967 1.00 0.00 H new ATOM 0 HA GLN A 25 10.691 -12.831 1.866 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.044 -13.147 1.429 1.00 0.00 H new ATOM 0 HB3 GLN A 25 8.620 -13.846 -0.072 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.696 -15.631 0.999 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.047 -14.699 2.441 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.796 -14.860 0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.036 -15.731 2.244 1.00 0.00 H new TER 372 GLN A 25