USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 260 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 TYR N :NH3+ -135:sc= 0.0484 (180deg=0) USER MOD Single : A 1 TYR OH : rot -44:sc= 0.158 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 84:sc= 1.31 USER MOD Single : A 14 LYS NZ :NH3+ -118:sc= 0.6 (180deg=-2.19) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -1.69 F(o=-2.2,f=-1.7) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 8.705 9.718 0.780 1.00 0.00 N ATOM 2 CA TYR A 1 7.833 8.625 1.284 1.00 0.00 C ATOM 3 C TYR A 1 6.463 8.658 0.615 1.00 0.00 C ATOM 4 O TYR A 1 6.146 9.589 -0.126 1.00 0.00 O ATOM 5 CB TYR A 1 7.684 8.779 2.799 1.00 0.00 C ATOM 6 CG TYR A 1 7.648 7.463 3.542 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.701 6.561 3.449 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.560 7.122 4.337 1.00 0.00 C ATOM 9 CE1 TYR A 1 8.671 5.357 4.126 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.523 5.920 5.018 1.00 0.00 C ATOM 11 CZ TYR A 1 7.580 5.041 4.909 1.00 0.00 C ATOM 12 OH TYR A 1 7.547 3.843 5.586 1.00 0.00 O ATOM 0 H1 TYR A 1 9.653 9.341 0.579 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.298 10.113 -0.092 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.775 10.466 1.499 1.00 0.00 H new ATOM 0 HA TYR A 1 8.291 7.665 1.046 1.00 0.00 H new ATOM 0 HB2 TYR A 1 8.512 9.378 3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.768 9.331 3.011 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.557 6.805 2.837 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.730 7.808 4.424 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.497 4.667 4.043 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.671 5.670 5.632 1.00 0.00 H new ATOM 0 HH TYR A 1 7.856 3.125 4.995 1.00 0.00 H new ATOM 24 N CYS A 2 5.656 7.637 0.880 1.00 0.00 N ATOM 25 CA CYS A 2 4.319 7.548 0.303 1.00 0.00 C ATOM 26 C CYS A 2 4.386 7.517 -1.215 1.00 0.00 C ATOM 27 O CYS A 2 3.537 8.090 -1.899 1.00 0.00 O ATOM 28 CB CYS A 2 3.474 8.727 0.757 1.00 0.00 C ATOM 29 SG CYS A 2 1.684 8.520 0.473 1.00 0.00 S ATOM 0 H CYS A 2 5.904 6.859 1.491 1.00 0.00 H new ATOM 0 HA CYS A 2 3.860 6.622 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.645 8.893 1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.812 9.623 0.236 1.00 0.00 H new ATOM 34 N GLN A 3 5.413 6.846 -1.724 1.00 0.00 N ATOM 35 CA GLN A 3 5.644 6.714 -3.169 1.00 0.00 C ATOM 36 C GLN A 3 4.343 6.815 -3.964 1.00 0.00 C ATOM 37 O GLN A 3 4.098 7.807 -4.650 1.00 0.00 O ATOM 38 CB GLN A 3 6.332 5.382 -3.487 1.00 0.00 C ATOM 39 CG GLN A 3 7.842 5.421 -3.311 1.00 0.00 C ATOM 40 CD GLN A 3 8.559 5.945 -4.540 1.00 0.00 C ATOM 41 OE1 GLN A 3 8.918 7.120 -4.609 1.00 0.00 O ATOM 42 NE2 GLN A 3 8.772 5.072 -5.518 1.00 0.00 N ATOM 0 H GLN A 3 6.113 6.375 -1.151 1.00 0.00 H new ATOM 0 HA GLN A 3 6.292 7.539 -3.465 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.919 4.606 -2.842 1.00 0.00 H new ATOM 0 HB3 GLN A 3 6.101 5.099 -4.514 1.00 0.00 H new ATOM 0 HG2 GLN A 3 8.088 6.050 -2.456 1.00 0.00 H new ATOM 0 HG3 GLN A 3 8.204 4.418 -3.084 1.00 0.00 H new ATOM 0 HE21 GLN A 3 8.457 4.107 -5.418 1.00 0.00 H new ATOM 0 HE22 GLN A 3 9.251 5.366 -6.369 1.00 0.00 H new ATOM 51 N LYS A 4 3.516 5.782 -3.862 1.00 0.00 N ATOM 52 CA LYS A 4 2.240 5.751 -4.567 1.00 0.00 C ATOM 53 C LYS A 4 1.543 4.412 -4.365 1.00 0.00 C ATOM 54 O LYS A 4 2.194 3.373 -4.249 1.00 0.00 O ATOM 55 CB LYS A 4 2.447 6.012 -6.063 1.00 0.00 C ATOM 56 CG LYS A 4 1.618 7.168 -6.600 1.00 0.00 C ATOM 57 CD LYS A 4 0.127 6.882 -6.495 1.00 0.00 C ATOM 58 CE LYS A 4 -0.507 7.641 -5.340 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.209 8.870 -5.803 1.00 0.00 N ATOM 0 H LYS A 4 3.706 4.954 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 4 1.608 6.538 -4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.502 6.217 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.198 5.108 -6.619 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.855 8.076 -6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.881 7.353 -7.641 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.364 7.160 -7.427 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.030 5.812 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.214 6.992 -4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.263 7.913 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.628 9.359 -4.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.530 9.501 -6.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.961 8.609 -6.473 1.00 0.00 H new ATOM 73 N TRP A 5 0.213 4.444 -4.324 1.00 0.00 N ATOM 74 CA TRP A 5 -0.582 3.234 -4.140 1.00 0.00 C ATOM 75 C TRP A 5 -0.076 2.108 -5.042 1.00 0.00 C ATOM 76 O TRP A 5 0.384 2.348 -6.158 1.00 0.00 O ATOM 77 CB TRP A 5 -2.061 3.539 -4.425 1.00 0.00 C ATOM 78 CG TRP A 5 -2.863 2.351 -4.871 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.311 1.323 -4.092 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.315 2.073 -6.202 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.013 0.423 -4.858 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.029 0.861 -6.156 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.185 2.732 -7.428 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -4.610 0.295 -7.288 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -3.762 2.170 -8.551 1.00 0.00 C ATOM 86 CH2 TRP A 5 -4.468 0.962 -8.474 1.00 0.00 C ATOM 0 H TRP A 5 -0.337 5.298 -4.416 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.483 2.900 -3.107 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.515 3.951 -3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.119 4.311 -5.193 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.139 1.231 -3.030 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.451 -0.432 -4.516 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.643 3.664 -7.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.153 -0.637 -7.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.667 2.670 -9.504 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.909 0.549 -9.369 1.00 0.00 H new ATOM 97 N MET A 6 -0.168 0.882 -4.542 1.00 0.00 N ATOM 98 CA MET A 6 0.273 -0.292 -5.284 1.00 0.00 C ATOM 99 C MET A 6 1.794 -0.306 -5.449 1.00 0.00 C ATOM 100 O MET A 6 2.308 -0.553 -6.540 1.00 0.00 O ATOM 101 CB MET A 6 -0.412 -0.347 -6.655 1.00 0.00 C ATOM 102 CG MET A 6 -1.513 -1.392 -6.742 1.00 0.00 C ATOM 103 SD MET A 6 -1.203 -2.628 -8.020 1.00 0.00 S ATOM 104 CE MET A 6 -2.475 -2.209 -9.210 1.00 0.00 C ATOM 0 H MET A 6 -0.547 0.674 -3.618 1.00 0.00 H new ATOM 0 HA MET A 6 -0.011 -1.175 -4.712 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.833 0.633 -6.881 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.337 -0.556 -7.418 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.612 -1.890 -5.778 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.463 -0.897 -6.944 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.414 -2.886 -10.062 1.00 0.00 H new ATOM 0 HE2 MET A 6 -3.455 -2.301 -8.742 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.331 -1.184 -9.551 1.00 0.00 H new ATOM 114 N TRP A 7 2.510 -0.050 -4.357 1.00 0.00 N ATOM 115 CA TRP A 7 3.965 -0.047 -4.385 1.00 0.00 C ATOM 116 C TRP A 7 4.522 -1.312 -3.727 1.00 0.00 C ATOM 117 O TRP A 7 3.877 -1.915 -2.870 1.00 0.00 O ATOM 118 CB TRP A 7 4.513 1.199 -3.674 1.00 0.00 C ATOM 119 CG TRP A 7 5.771 0.916 -2.913 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.898 0.771 -1.567 1.00 0.00 C ATOM 121 CD2 TRP A 7 7.067 0.704 -3.467 1.00 0.00 C ATOM 122 NE1 TRP A 7 7.203 0.481 -1.248 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.940 0.436 -2.401 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.570 0.716 -4.765 1.00 0.00 C ATOM 125 CZ2 TRP A 7 9.292 0.176 -2.595 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.912 0.458 -4.961 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.759 0.190 -3.880 1.00 0.00 C ATOM 0 H TRP A 7 2.104 0.157 -3.444 1.00 0.00 H new ATOM 0 HA TRP A 7 4.284 -0.028 -5.427 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.705 1.979 -4.411 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.757 1.585 -2.990 1.00 0.00 H new ATOM 0 HD1 TRP A 7 5.093 0.869 -0.854 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.563 0.325 -0.307 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.922 0.923 -5.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.948 -0.029 -1.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.314 0.463 -5.963 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.804 -0.010 -4.065 1.00 0.00 H new ATOM 138 N THR A 8 5.728 -1.698 -4.134 1.00 0.00 N ATOM 139 CA THR A 8 6.388 -2.880 -3.592 1.00 0.00 C ATOM 140 C THR A 8 6.515 -2.816 -2.067 1.00 0.00 C ATOM 141 O THR A 8 7.311 -2.044 -1.539 1.00 0.00 O ATOM 142 CB THR A 8 7.774 -3.042 -4.222 1.00 0.00 C ATOM 143 OG1 THR A 8 7.980 -2.085 -5.245 1.00 0.00 O ATOM 144 CG2 THR A 8 7.998 -4.411 -4.825 1.00 0.00 C ATOM 0 H THR A 8 6.271 -1.205 -4.843 1.00 0.00 H new ATOM 0 HA THR A 8 5.769 -3.743 -3.838 1.00 0.00 H new ATOM 0 HB THR A 8 8.480 -2.900 -3.403 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.284 -1.242 -4.848 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.999 -4.460 -5.255 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.898 -5.171 -4.050 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.259 -4.590 -5.606 1.00 0.00 H new ATOM 152 N CYS A 9 5.739 -3.641 -1.363 1.00 0.00 N ATOM 153 CA CYS A 9 5.792 -3.673 0.102 1.00 0.00 C ATOM 154 C CYS A 9 6.895 -4.615 0.571 1.00 0.00 C ATOM 155 O CYS A 9 7.049 -5.710 0.029 1.00 0.00 O ATOM 156 CB CYS A 9 4.446 -4.122 0.681 1.00 0.00 C ATOM 157 SG CYS A 9 4.262 -3.803 2.468 1.00 0.00 S ATOM 0 H CYS A 9 5.071 -4.291 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 9 6.008 -2.666 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.644 -3.612 0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.322 -5.189 0.498 1.00 0.00 H new ATOM 162 N ASP A 10 7.670 -4.199 1.576 1.00 0.00 N ATOM 163 CA ASP A 10 8.750 -5.049 2.075 1.00 0.00 C ATOM 164 C ASP A 10 9.367 -4.481 3.349 1.00 0.00 C ATOM 165 O ASP A 10 8.762 -3.651 4.026 1.00 0.00 O ATOM 166 CB ASP A 10 9.824 -5.214 0.997 1.00 0.00 C ATOM 167 CG ASP A 10 10.352 -6.633 0.919 1.00 0.00 C ATOM 168 OD1 ASP A 10 9.569 -7.539 0.562 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.547 -6.839 1.217 1.00 0.00 O ATOM 0 H ASP A 10 7.573 -3.301 2.050 1.00 0.00 H new ATOM 0 HA ASP A 10 8.326 -6.024 2.317 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.410 -4.930 0.029 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.650 -4.533 1.203 1.00 0.00 H new ATOM 174 N GLU A 11 10.581 -4.934 3.671 1.00 0.00 N ATOM 175 CA GLU A 11 11.279 -4.468 4.864 1.00 0.00 C ATOM 176 C GLU A 11 11.266 -2.947 4.920 1.00 0.00 C ATOM 177 O GLU A 11 11.230 -2.353 5.997 1.00 0.00 O ATOM 178 CB GLU A 11 12.720 -4.981 4.875 1.00 0.00 C ATOM 179 CG GLU A 11 12.826 -6.498 4.847 1.00 0.00 C ATOM 180 CD GLU A 11 14.152 -6.979 4.294 1.00 0.00 C ATOM 181 OE1 GLU A 11 15.184 -6.336 4.581 1.00 0.00 O ATOM 182 OE2 GLU A 11 14.161 -8.001 3.576 1.00 0.00 O ATOM 0 H GLU A 11 11.097 -5.621 3.122 1.00 0.00 H new ATOM 0 HA GLU A 11 10.763 -4.858 5.741 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.249 -4.572 4.014 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.224 -4.606 5.766 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.695 -6.886 5.857 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.015 -6.904 4.242 1.00 0.00 H new ATOM 189 N GLU A 12 11.274 -2.324 3.746 1.00 0.00 N ATOM 190 CA GLU A 12 11.238 -0.875 3.657 1.00 0.00 C ATOM 191 C GLU A 12 10.144 -0.433 2.691 1.00 0.00 C ATOM 192 O GLU A 12 10.333 -0.431 1.474 1.00 0.00 O ATOM 193 CB GLU A 12 12.593 -0.335 3.196 1.00 0.00 C ATOM 194 CG GLU A 12 13.131 -1.021 1.952 1.00 0.00 C ATOM 195 CD GLU A 12 14.216 -2.032 2.268 1.00 0.00 C ATOM 196 OE1 GLU A 12 14.965 -1.814 3.243 1.00 0.00 O ATOM 197 OE2 GLU A 12 14.318 -3.041 1.539 1.00 0.00 O ATOM 0 H GLU A 12 11.305 -2.802 2.846 1.00 0.00 H new ATOM 0 HA GLU A 12 11.019 -0.473 4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 12 12.501 0.733 3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 12 13.315 -0.450 4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.313 -1.521 1.435 1.00 0.00 H new ATOM 0 HG3 GLU A 12 13.527 -0.269 1.269 1.00 0.00 H new ATOM 204 N ARG A 13 9.000 -0.063 3.250 1.00 0.00 N ATOM 205 CA ARG A 13 7.861 0.381 2.462 1.00 0.00 C ATOM 206 C ARG A 13 7.913 1.890 2.227 1.00 0.00 C ATOM 207 O ARG A 13 8.546 2.624 2.985 1.00 0.00 O ATOM 208 CB ARG A 13 6.566 0.005 3.179 1.00 0.00 C ATOM 209 CG ARG A 13 5.765 -1.067 2.473 1.00 0.00 C ATOM 210 CD ARG A 13 5.040 -0.518 1.258 1.00 0.00 C ATOM 211 NE ARG A 13 3.721 -1.122 1.093 1.00 0.00 N ATOM 212 CZ ARG A 13 2.751 -1.045 2.001 1.00 0.00 C ATOM 213 NH1 ARG A 13 2.934 -0.371 3.130 1.00 0.00 N ATOM 214 NH2 ARG A 13 1.586 -1.632 1.772 1.00 0.00 N ATOM 0 H ARG A 13 8.837 -0.062 4.257 1.00 0.00 H new ATOM 0 HA ARG A 13 7.896 -0.113 1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.806 -0.338 4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.948 0.897 3.284 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.429 -1.875 2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.041 -1.496 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.935 0.563 1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.638 -0.701 0.365 1.00 0.00 H new ATOM 0 HE ARG A 13 3.532 -1.633 0.231 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.824 0.094 3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.184 -0.318 3.820 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.434 -2.141 0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.841 -1.575 2.466 1.00 0.00 H new ATOM 228 N LYS A 14 7.246 2.343 1.170 1.00 0.00 N ATOM 229 CA LYS A 14 7.217 3.756 0.829 1.00 0.00 C ATOM 230 C LYS A 14 5.807 4.320 0.915 1.00 0.00 C ATOM 231 O LYS A 14 5.542 5.235 1.695 1.00 0.00 O ATOM 232 CB LYS A 14 7.772 3.963 -0.577 1.00 0.00 C ATOM 233 CG LYS A 14 9.281 3.830 -0.655 1.00 0.00 C ATOM 234 CD LYS A 14 9.748 2.443 -0.246 1.00 0.00 C ATOM 235 CE LYS A 14 11.068 2.085 -0.912 1.00 0.00 C ATOM 236 NZ LYS A 14 11.637 0.819 -0.373 1.00 0.00 N ATOM 0 H LYS A 14 6.717 1.747 0.534 1.00 0.00 H new ATOM 0 HA LYS A 14 7.838 4.288 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.316 3.237 -1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.483 4.952 -0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.612 4.040 -1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.745 4.575 -0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.861 2.400 0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.990 1.707 -0.517 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.917 1.986 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.781 2.896 -0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.556 1.014 0.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.987 0.419 0.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.766 0.138 -1.149 1.00 0.00 H new ATOM 250 N CYS A 15 4.910 3.774 0.102 1.00 0.00 N ATOM 251 CA CYS A 15 3.515 4.223 0.066 1.00 0.00 C ATOM 252 C CYS A 15 3.000 4.540 1.469 1.00 0.00 C ATOM 253 O CYS A 15 3.475 3.980 2.457 1.00 0.00 O ATOM 254 CB CYS A 15 2.617 3.168 -0.586 1.00 0.00 C ATOM 255 SG CYS A 15 2.777 1.506 0.135 1.00 0.00 S ATOM 0 H CYS A 15 5.121 3.015 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 15 3.483 5.134 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.579 3.489 -0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.851 3.115 -1.649 1.00 0.00 H new ATOM 260 N CYS A 16 2.036 5.452 1.549 1.00 0.00 N ATOM 261 CA CYS A 16 1.468 5.853 2.831 1.00 0.00 C ATOM 262 C CYS A 16 0.978 4.640 3.621 1.00 0.00 C ATOM 263 O CYS A 16 0.334 3.747 3.072 1.00 0.00 O ATOM 264 CB CYS A 16 0.325 6.845 2.615 1.00 0.00 C ATOM 265 SG CYS A 16 0.878 8.560 2.337 1.00 0.00 S ATOM 0 H CYS A 16 1.632 5.927 0.742 1.00 0.00 H new ATOM 0 HA CYS A 16 2.252 6.338 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.267 6.521 1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.332 6.822 3.484 1.00 0.00 H new ATOM 270 N GLU A 17 1.300 4.615 4.912 1.00 0.00 N ATOM 271 CA GLU A 17 0.906 3.511 5.784 1.00 0.00 C ATOM 272 C GLU A 17 -0.598 3.262 5.732 1.00 0.00 C ATOM 273 O GLU A 17 -1.063 2.156 6.011 1.00 0.00 O ATOM 274 CB GLU A 17 1.336 3.796 7.225 1.00 0.00 C ATOM 275 CG GLU A 17 0.664 5.019 7.829 1.00 0.00 C ATOM 276 CD GLU A 17 1.552 5.741 8.823 1.00 0.00 C ATOM 277 OE1 GLU A 17 2.247 5.057 9.604 1.00 0.00 O ATOM 278 OE2 GLU A 17 1.554 6.990 8.820 1.00 0.00 O ATOM 0 H GLU A 17 1.834 5.348 5.378 1.00 0.00 H new ATOM 0 HA GLU A 17 1.408 2.613 5.426 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.111 2.926 7.842 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.417 3.935 7.252 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.384 5.707 7.031 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.258 4.715 8.325 1.00 0.00 H new ATOM 285 N GLY A 18 -1.354 4.291 5.374 1.00 0.00 N ATOM 286 CA GLY A 18 -2.798 4.158 5.293 1.00 0.00 C ATOM 287 C GLY A 18 -3.230 3.065 4.333 1.00 0.00 C ATOM 288 O GLY A 18 -4.355 2.571 4.410 1.00 0.00 O ATOM 0 H GLY A 18 -0.995 5.216 5.138 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.196 3.943 6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.229 5.107 4.975 1.00 0.00 H new ATOM 292 N LEU A 19 -2.336 2.690 3.423 1.00 0.00 N ATOM 293 CA LEU A 19 -2.628 1.654 2.440 1.00 0.00 C ATOM 294 C LEU A 19 -2.179 0.278 2.937 1.00 0.00 C ATOM 295 O LEU A 19 -1.059 0.120 3.424 1.00 0.00 O ATOM 296 CB LEU A 19 -1.937 1.989 1.118 1.00 0.00 C ATOM 297 CG LEU A 19 -2.673 3.000 0.237 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.688 3.767 -0.633 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.713 2.299 -0.620 1.00 0.00 C ATOM 0 H LEU A 19 -1.401 3.090 3.347 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.707 1.619 2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.942 2.377 1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.804 1.067 0.552 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.185 3.713 0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.230 4.481 -1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.981 4.301 0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.147 3.069 -1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.227 3.033 -1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.223 1.564 -1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.436 1.797 0.023 1.00 0.00 H new ATOM 311 N VAL A 20 -3.062 -0.711 2.811 1.00 0.00 N ATOM 312 CA VAL A 20 -2.762 -2.075 3.244 1.00 0.00 C ATOM 313 C VAL A 20 -1.500 -2.605 2.565 1.00 0.00 C ATOM 314 O VAL A 20 -1.063 -2.063 1.549 1.00 0.00 O ATOM 315 CB VAL A 20 -3.940 -3.025 2.945 1.00 0.00 C ATOM 316 CG1 VAL A 20 -4.216 -3.086 1.449 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.669 -4.415 3.503 1.00 0.00 C ATOM 0 H VAL A 20 -3.993 -0.593 2.412 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.597 -2.041 4.321 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.828 -2.631 3.438 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.050 -3.762 1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.466 -2.090 1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.329 -3.451 0.930 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.513 -5.067 3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.766 -4.821 3.046 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.533 -4.353 4.583 1.00 0.00 H new ATOM 327 N CYS A 21 -0.911 -3.659 3.130 1.00 0.00 N ATOM 328 CA CYS A 21 0.304 -4.238 2.564 1.00 0.00 C ATOM 329 C CYS A 21 0.093 -5.672 2.090 1.00 0.00 C ATOM 330 O CYS A 21 -0.168 -6.575 2.883 1.00 0.00 O ATOM 331 CB CYS A 21 1.452 -4.193 3.578 1.00 0.00 C ATOM 332 SG CYS A 21 2.913 -5.183 3.098 1.00 0.00 S ATOM 0 H CYS A 21 -1.252 -4.124 3.971 1.00 0.00 H new ATOM 0 HA CYS A 21 0.564 -3.633 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.759 -3.156 3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.086 -4.549 4.541 1.00 0.00 H new ATOM 337 N ARG A 22 0.248 -5.860 0.787 1.00 0.00 N ATOM 338 CA ARG A 22 0.127 -7.163 0.155 1.00 0.00 C ATOM 339 C ARG A 22 0.600 -7.054 -1.285 1.00 0.00 C ATOM 340 O ARG A 22 -0.146 -6.608 -2.156 1.00 0.00 O ATOM 341 CB ARG A 22 -1.322 -7.646 0.200 1.00 0.00 C ATOM 342 CG ARG A 22 -1.659 -8.419 1.460 1.00 0.00 C ATOM 343 CD ARG A 22 -2.769 -7.747 2.253 1.00 0.00 C ATOM 344 NE ARG A 22 -3.695 -8.719 2.831 1.00 0.00 N ATOM 345 CZ ARG A 22 -3.357 -9.595 3.773 1.00 0.00 C ATOM 346 NH1 ARG A 22 -2.117 -9.626 4.246 1.00 0.00 N ATOM 347 NH2 ARG A 22 -4.261 -10.444 4.243 1.00 0.00 N ATOM 0 H ARG A 22 0.463 -5.106 0.135 1.00 0.00 H new ATOM 0 HA ARG A 22 0.741 -7.887 0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.987 -6.786 0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.514 -8.278 -0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.963 -9.432 1.195 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.769 -8.506 2.083 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.332 -7.145 3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.318 -7.066 1.603 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.657 -8.726 2.492 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.418 -8.976 3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.863 -10.300 4.968 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.215 -10.425 3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.002 -11.116 4.965 1.00 0.00 H new ATOM 361 N LEU A 23 1.850 -7.444 -1.528 1.00 0.00 N ATOM 362 CA LEU A 23 2.433 -7.364 -2.865 1.00 0.00 C ATOM 363 C LEU A 23 2.578 -5.903 -3.292 1.00 0.00 C ATOM 364 O LEU A 23 3.685 -5.423 -3.539 1.00 0.00 O ATOM 365 CB LEU A 23 1.577 -8.130 -3.876 1.00 0.00 C ATOM 366 CG LEU A 23 2.360 -9.011 -4.851 1.00 0.00 C ATOM 367 CD1 LEU A 23 3.366 -8.181 -5.630 1.00 0.00 C ATOM 368 CD2 LEU A 23 3.058 -10.139 -4.106 1.00 0.00 C ATOM 0 H LEU A 23 2.478 -7.818 -0.817 1.00 0.00 H new ATOM 0 HA LEU A 23 3.422 -7.822 -2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.871 -8.756 -3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.990 -7.413 -4.449 1.00 0.00 H new ATOM 0 HG LEU A 23 1.658 -9.450 -5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.913 -8.825 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.842 -7.409 -6.194 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.065 -7.713 -4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.610 -10.756 -4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.749 -9.719 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.315 -10.751 -3.594 1.00 0.00 H new ATOM 380 N TRP A 24 1.452 -5.201 -3.366 1.00 0.00 N ATOM 381 CA TRP A 24 1.436 -3.797 -3.749 1.00 0.00 C ATOM 382 C TRP A 24 0.404 -3.038 -2.913 1.00 0.00 C ATOM 383 O TRP A 24 -0.715 -3.514 -2.721 1.00 0.00 O ATOM 384 CB TRP A 24 1.118 -3.665 -5.240 1.00 0.00 C ATOM 385 CG TRP A 24 -0.039 -4.509 -5.679 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.352 -4.339 -5.345 1.00 0.00 C ATOM 387 CD2 TRP A 24 0.013 -5.657 -6.534 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.120 -5.311 -5.940 1.00 0.00 N ATOM 389 CE2 TRP A 24 -1.305 -6.132 -6.675 1.00 0.00 C ATOM 390 CE3 TRP A 24 1.045 -6.329 -7.194 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -1.616 -7.247 -7.449 1.00 0.00 C ATOM 392 CZ3 TRP A 24 0.736 -7.437 -7.962 1.00 0.00 C ATOM 393 CH2 TRP A 24 -0.585 -7.886 -8.083 1.00 0.00 C ATOM 0 H TRP A 24 0.530 -5.588 -3.163 1.00 0.00 H new ATOM 0 HA TRP A 24 2.420 -3.366 -3.563 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.903 -2.621 -5.467 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.000 -3.942 -5.818 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.732 -3.555 -4.706 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.132 -5.406 -5.849 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.066 -5.989 -7.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.634 -7.595 -7.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.526 -7.964 -8.476 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -0.795 -8.755 -8.689 1.00 0.00 H new ATOM 404 N CYS A 25 0.788 -1.865 -2.401 1.00 0.00 N ATOM 405 CA CYS A 25 -0.108 -1.054 -1.569 1.00 0.00 C ATOM 406 C CYS A 25 -1.526 -1.023 -2.141 1.00 0.00 C ATOM 407 O CYS A 25 -1.722 -0.770 -3.329 1.00 0.00 O ATOM 408 CB CYS A 25 0.429 0.377 -1.427 1.00 0.00 C ATOM 409 SG CYS A 25 0.865 0.843 0.279 1.00 0.00 S ATOM 0 H CYS A 25 1.711 -1.456 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.147 -1.518 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.311 0.487 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.321 1.074 -1.802 1.00 0.00 H new ATOM 414 N LYS A 26 -2.508 -1.286 -1.285 1.00 0.00 N ATOM 415 CA LYS A 26 -3.905 -1.291 -1.704 1.00 0.00 C ATOM 416 C LYS A 26 -4.777 -0.539 -0.702 1.00 0.00 C ATOM 417 O LYS A 26 -4.385 -0.335 0.447 1.00 0.00 O ATOM 418 CB LYS A 26 -4.407 -2.728 -1.858 1.00 0.00 C ATOM 419 CG LYS A 26 -5.372 -2.913 -3.019 1.00 0.00 C ATOM 420 CD LYS A 26 -5.970 -4.310 -3.028 1.00 0.00 C ATOM 421 CE LYS A 26 -6.760 -4.586 -1.759 1.00 0.00 C ATOM 422 NZ LYS A 26 -7.527 -5.860 -1.848 1.00 0.00 N ATOM 0 H LYS A 26 -2.363 -1.498 -0.298 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.972 -0.785 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.552 -3.390 -1.997 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.899 -3.033 -0.935 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.171 -2.174 -2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.851 -2.733 -3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.621 -4.423 -3.895 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.174 -5.047 -3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.078 -4.631 -0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.447 -3.761 -1.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.052 -6.012 -0.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.196 -5.808 -2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.869 -6.651 -2.000 1.00 0.00 H new ATOM 436 N ARG A 27 -5.961 -0.130 -1.147 1.00 0.00 N ATOM 437 CA ARG A 27 -6.888 0.599 -0.291 1.00 0.00 C ATOM 438 C ARG A 27 -7.808 -0.361 0.458 1.00 0.00 C ATOM 439 O ARG A 27 -7.725 -1.577 0.286 1.00 0.00 O ATOM 440 CB ARG A 27 -7.722 1.577 -1.122 1.00 0.00 C ATOM 441 CG ARG A 27 -6.912 2.338 -2.161 1.00 0.00 C ATOM 442 CD ARG A 27 -7.078 1.738 -3.547 1.00 0.00 C ATOM 443 NE ARG A 27 -8.182 2.349 -4.281 1.00 0.00 N ATOM 444 CZ ARG A 27 -8.134 3.568 -4.814 1.00 0.00 C ATOM 445 NH1 ARG A 27 -7.039 4.309 -4.697 1.00 0.00 N ATOM 446 NH2 ARG A 27 -9.185 4.049 -5.465 1.00 0.00 N ATOM 0 H ARG A 27 -6.300 -0.291 -2.095 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.304 1.159 0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.517 1.027 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.202 2.291 -0.453 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.226 3.382 -2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.858 2.326 -1.882 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.154 1.866 -4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.251 0.665 -3.459 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.041 1.810 -4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.228 3.945 -4.197 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.008 5.242 -5.108 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.030 3.485 -5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.148 4.983 -5.873 1.00 0.00 H new ATOM 460 N ILE A 28 -8.684 0.195 1.289 1.00 0.00 N ATOM 461 CA ILE A 28 -9.619 -0.611 2.064 1.00 0.00 C ATOM 462 C ILE A 28 -10.838 0.207 2.477 1.00 0.00 C ATOM 463 O ILE A 28 -10.711 1.354 2.906 1.00 0.00 O ATOM 464 CB ILE A 28 -8.951 -1.190 3.326 1.00 0.00 C ATOM 465 CG1 ILE A 28 -8.265 -0.079 4.122 1.00 0.00 C ATOM 466 CG2 ILE A 28 -7.954 -2.273 2.948 1.00 0.00 C ATOM 467 CD1 ILE A 28 -9.192 0.643 5.077 1.00 0.00 C ATOM 0 H ILE A 28 -8.765 1.200 1.443 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.936 -1.432 1.422 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.721 -1.637 3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -7.436 -0.506 4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -7.838 0.644 3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.491 -2.672 3.850 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.470 -3.075 2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.185 -1.850 2.302 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.637 1.417 5.607 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.007 1.100 4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.600 -0.068 5.796 1.00 0.00 H new ATOM 479 N ILE A 29 -12.017 -0.389 2.345 1.00 0.00 N ATOM 480 CA ILE A 29 -13.259 0.285 2.704 1.00 0.00 C ATOM 481 C ILE A 29 -14.274 -0.700 3.275 1.00 0.00 C ATOM 482 O ILE A 29 -14.185 -1.904 3.041 1.00 0.00 O ATOM 483 CB ILE A 29 -13.883 1.000 1.491 1.00 0.00 C ATOM 484 CG1 ILE A 29 -12.829 1.844 0.771 1.00 0.00 C ATOM 485 CG2 ILE A 29 -15.054 1.865 1.930 1.00 0.00 C ATOM 486 CD1 ILE A 29 -11.959 1.046 -0.176 1.00 0.00 C ATOM 0 H ILE A 29 -12.139 -1.338 1.992 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.007 1.026 3.463 1.00 0.00 H new ATOM 0 HB ILE A 29 -14.255 0.247 0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.329 2.636 0.213 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.195 2.329 1.513 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -15.484 2.363 1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -15.812 1.239 2.401 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.707 2.613 2.643 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.235 1.708 -0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -11.431 0.271 0.380 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.583 0.583 -0.940 1.00 0.00 H new ATOM 498 N ASN A 30 -15.238 -0.178 4.027 1.00 0.00 N ATOM 499 CA ASN A 30 -16.271 -1.012 4.632 1.00 0.00 C ATOM 500 C ASN A 30 -17.504 -0.184 4.979 1.00 0.00 C ATOM 501 O ASN A 30 -17.704 0.196 6.133 1.00 0.00 O ATOM 502 CB ASN A 30 -15.731 -1.696 5.889 1.00 0.00 C ATOM 503 CG ASN A 30 -14.761 -2.816 5.567 1.00 0.00 C ATOM 504 OD1 ASN A 30 -15.192 -3.748 4.725 1.00 0.00 O flip ATOM 505 ND2 ASN A 30 -13.637 -2.842 6.067 1.00 0.00 N flip ATOM 0 H ASN A 30 -15.325 0.817 4.232 1.00 0.00 H new ATOM 0 HA ASN A 30 -16.559 -1.774 3.908 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -15.233 -0.957 6.516 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -16.564 -2.096 6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.347 -2.105 6.709 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.995 -3.601 5.839 1.00 0.00 H new ATOM 512 N MET A 31 -18.327 0.092 3.973 1.00 0.00 N ATOM 513 CA MET A 31 -19.541 0.875 4.172 1.00 0.00 C ATOM 514 C MET A 31 -20.512 0.149 5.097 1.00 0.00 C ATOM 515 O MET A 31 -21.649 0.638 5.261 1.00 0.00 O ATOM 516 CB MET A 31 -20.216 1.161 2.829 1.00 0.00 C ATOM 517 CG MET A 31 -20.697 -0.090 2.113 1.00 0.00 C ATOM 518 SD MET A 31 -21.600 0.282 0.597 1.00 0.00 S ATOM 519 CE MET A 31 -21.061 -1.064 -0.457 1.00 0.00 C ATOM 520 OXT MET A 31 -20.126 -0.904 5.648 1.00 0.00 O ATOM 0 H MET A 31 -18.176 -0.215 3.012 1.00 0.00 H new ATOM 0 HA MET A 31 -19.260 1.820 4.638 1.00 0.00 H new ATOM 0 HB2 MET A 31 -21.065 1.825 2.992 1.00 0.00 H new ATOM 0 HB3 MET A 31 -19.515 1.692 2.185 1.00 0.00 H new ATOM 0 HG2 MET A 31 -19.840 -0.720 1.876 1.00 0.00 H new ATOM 0 HG3 MET A 31 -21.339 -0.663 2.782 1.00 0.00 H new ATOM 0 HE1 MET A 31 -21.535 -0.973 -1.434 1.00 0.00 H new ATOM 0 HE2 MET A 31 -19.978 -1.024 -0.574 1.00 0.00 H new ATOM 0 HE3 MET A 31 -21.342 -2.015 -0.005 1.00 0.00 H new TER 530 MET A 31