USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 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+ 146:sc= 0.121 (180deg=0.0016) USER MOD Single : A 2 SER OG : rot 29:sc= 0.493 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 7 THR OG1 : rot 153:sc= -0.128 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -3.03! C(o=-3!,f=-4.9!) USER MOD Single : A 17 GLN : amide:sc= -1.72 K(o=-1.7,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.793 2.794 3.380 1.00 0.00 N ATOM 2 CA CYS A 1 5.649 1.919 3.773 1.00 0.00 C ATOM 3 C CYS A 1 6.133 0.541 4.242 1.00 0.00 C ATOM 4 O CYS A 1 7.313 0.244 4.233 1.00 0.00 O ATOM 5 CB CYS A 1 4.708 1.725 2.584 1.00 0.00 C ATOM 6 SG CYS A 1 4.003 3.203 1.816 1.00 0.00 S ATOM 0 H1 CYS A 1 6.505 3.408 2.591 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.076 3.381 4.191 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.596 2.203 3.084 1.00 0.00 H new ATOM 0 HA CYS A 1 5.128 2.410 4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.249 1.174 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.883 1.091 2.910 1.00 0.00 H new ATOM 13 N SER A 2 5.173 -0.254 4.643 1.00 0.00 N ATOM 14 CA SER A 2 5.440 -1.637 5.135 1.00 0.00 C ATOM 15 C SER A 2 4.547 -2.651 4.387 1.00 0.00 C ATOM 16 O SER A 2 3.342 -2.497 4.349 1.00 0.00 O ATOM 17 CB SER A 2 5.160 -1.653 6.647 1.00 0.00 C ATOM 18 OG SER A 2 3.810 -1.235 6.781 1.00 0.00 O ATOM 0 H SER A 2 4.187 0.008 4.649 1.00 0.00 H new ATOM 0 HA SER A 2 6.475 -1.923 4.949 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.307 -2.649 7.064 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.834 -0.982 7.179 1.00 0.00 H new ATOM 0 HG SER A 2 3.308 -1.486 5.977 1.00 0.00 H new ATOM 24 N CYS A 3 5.175 -3.650 3.818 1.00 0.00 N ATOM 25 CA CYS A 3 4.453 -4.717 3.057 1.00 0.00 C ATOM 26 C CYS A 3 4.789 -6.038 3.767 1.00 0.00 C ATOM 27 O CYS A 3 5.656 -6.780 3.344 1.00 0.00 O ATOM 28 CB CYS A 3 4.955 -4.712 1.609 1.00 0.00 C ATOM 29 SG CYS A 3 5.083 -3.112 0.773 1.00 0.00 S ATOM 0 H CYS A 3 6.187 -3.773 3.851 1.00 0.00 H new ATOM 0 HA CYS A 3 3.374 -4.567 3.030 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.940 -5.179 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.292 -5.346 1.021 1.00 0.00 H new ATOM 34 N LYS A 4 4.081 -6.285 4.842 1.00 0.00 N ATOM 35 CA LYS A 4 4.304 -7.532 5.643 1.00 0.00 C ATOM 36 C LYS A 4 3.139 -8.539 5.563 1.00 0.00 C ATOM 37 O LYS A 4 2.151 -8.420 6.260 1.00 0.00 O ATOM 38 CB LYS A 4 4.558 -7.096 7.099 1.00 0.00 C ATOM 39 CG LYS A 4 5.115 -8.294 7.897 1.00 0.00 C ATOM 40 CD LYS A 4 5.508 -7.836 9.315 1.00 0.00 C ATOM 41 CE LYS A 4 6.248 -8.989 10.017 1.00 0.00 C ATOM 42 NZ LYS A 4 6.645 -8.585 11.397 1.00 0.00 N ATOM 0 H LYS A 4 3.351 -5.671 5.203 1.00 0.00 H new ATOM 0 HA LYS A 4 5.159 -8.066 5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.264 -6.266 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.632 -6.741 7.552 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.367 -9.085 7.954 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.982 -8.712 7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.145 -6.953 9.264 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.620 -7.556 9.882 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.607 -9.870 10.059 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.132 -9.265 9.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.143 -9.372 11.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.273 -7.758 11.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.795 -8.343 11.946 1.00 0.00 H new ATOM 56 N ASP A 5 3.352 -9.482 4.673 1.00 0.00 N ATOM 57 CA ASP A 5 2.448 -10.636 4.315 1.00 0.00 C ATOM 58 C ASP A 5 1.733 -10.241 3.007 1.00 0.00 C ATOM 59 O ASP A 5 0.689 -10.754 2.659 1.00 0.00 O ATOM 60 CB ASP A 5 1.406 -10.905 5.454 1.00 0.00 C ATOM 61 CG ASP A 5 0.862 -12.353 5.383 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.107 -12.638 4.468 1.00 0.00 O ATOM 63 OD2 ASP A 5 1.242 -13.107 6.263 1.00 0.00 O ATOM 0 H ASP A 5 4.211 -9.496 4.123 1.00 0.00 H new ATOM 0 HA ASP A 5 3.021 -11.555 4.190 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.872 -10.736 6.425 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.580 -10.199 5.370 1.00 0.00 H new ATOM 68 N MET A 6 2.353 -9.316 2.315 1.00 0.00 N ATOM 69 CA MET A 6 1.825 -8.791 1.020 1.00 0.00 C ATOM 70 C MET A 6 2.925 -8.802 -0.049 1.00 0.00 C ATOM 71 O MET A 6 3.993 -9.347 0.157 1.00 0.00 O ATOM 72 CB MET A 6 1.309 -7.358 1.262 1.00 0.00 C ATOM 73 CG MET A 6 0.157 -7.360 2.277 1.00 0.00 C ATOM 74 SD MET A 6 0.396 -6.405 3.796 1.00 0.00 S ATOM 75 CE MET A 6 -0.311 -4.836 3.236 1.00 0.00 C ATOM 0 H MET A 6 3.233 -8.891 2.607 1.00 0.00 H new ATOM 0 HA MET A 6 1.012 -9.421 0.659 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.122 -6.731 1.628 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.970 -6.924 0.321 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.735 -6.983 1.777 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.047 -8.394 2.556 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.257 -4.104 4.042 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.250 -4.471 2.376 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.353 -4.987 2.953 1.00 0.00 H new ATOM 85 N THR A 7 2.614 -8.190 -1.163 1.00 0.00 N ATOM 86 CA THR A 7 3.562 -8.096 -2.320 1.00 0.00 C ATOM 87 C THR A 7 3.985 -6.619 -2.420 1.00 0.00 C ATOM 88 O THR A 7 4.117 -5.958 -1.408 1.00 0.00 O ATOM 89 CB THR A 7 2.817 -8.567 -3.601 1.00 0.00 C ATOM 90 OG1 THR A 7 1.786 -7.606 -3.819 1.00 0.00 O ATOM 91 CG2 THR A 7 2.080 -9.909 -3.371 1.00 0.00 C ATOM 0 H THR A 7 1.715 -7.737 -1.325 1.00 0.00 H new ATOM 0 HA THR A 7 4.445 -8.723 -2.197 1.00 0.00 H new ATOM 0 HB THR A 7 3.533 -8.676 -4.416 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.569 -7.570 -4.774 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.571 -10.206 -4.288 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.801 -10.677 -3.091 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.348 -9.790 -2.572 1.00 0.00 H new ATOM 99 N ASP A 8 4.194 -6.143 -3.620 1.00 0.00 N ATOM 100 CA ASP A 8 4.601 -4.721 -3.824 1.00 0.00 C ATOM 101 C ASP A 8 3.427 -4.050 -4.529 1.00 0.00 C ATOM 102 O ASP A 8 2.852 -3.116 -4.010 1.00 0.00 O ATOM 103 CB ASP A 8 5.862 -4.666 -4.691 1.00 0.00 C ATOM 104 CG ASP A 8 7.063 -5.248 -3.923 1.00 0.00 C ATOM 105 OD1 ASP A 8 7.008 -6.430 -3.621 1.00 0.00 O ATOM 106 OD2 ASP A 8 7.971 -4.472 -3.677 1.00 0.00 O ATOM 0 H ASP A 8 4.099 -6.686 -4.478 1.00 0.00 H new ATOM 0 HA ASP A 8 4.832 -4.219 -2.884 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.704 -5.227 -5.612 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.070 -3.635 -4.978 1.00 0.00 H new ATOM 111 N LYS A 9 3.105 -4.556 -5.693 1.00 0.00 N ATOM 112 CA LYS A 9 1.976 -4.017 -6.515 1.00 0.00 C ATOM 113 C LYS A 9 0.750 -3.786 -5.606 1.00 0.00 C ATOM 114 O LYS A 9 0.179 -2.711 -5.577 1.00 0.00 O ATOM 115 CB LYS A 9 1.707 -5.055 -7.628 1.00 0.00 C ATOM 116 CG LYS A 9 1.181 -4.409 -8.952 1.00 0.00 C ATOM 117 CD LYS A 9 -0.358 -4.463 -9.145 1.00 0.00 C ATOM 118 CE LYS A 9 -1.109 -3.680 -8.066 1.00 0.00 C ATOM 119 NZ LYS A 9 -2.545 -3.538 -8.435 1.00 0.00 N ATOM 0 H LYS A 9 3.592 -5.344 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 9 2.210 -3.055 -6.971 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.626 -5.602 -7.837 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.978 -5.782 -7.270 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.499 -3.367 -8.981 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.655 -4.910 -9.796 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.613 -4.061 -10.126 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.687 -5.502 -9.131 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.022 -4.193 -7.108 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.659 -2.695 -7.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.043 -3.005 -7.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.623 -3.030 -9.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.974 -4.481 -8.530 1.00 0.00 H new ATOM 133 N GLU A 10 0.390 -4.808 -4.868 1.00 0.00 N ATOM 134 CA GLU A 10 -0.785 -4.715 -3.947 1.00 0.00 C ATOM 135 C GLU A 10 -0.506 -3.703 -2.835 1.00 0.00 C ATOM 136 O GLU A 10 -1.273 -2.779 -2.649 1.00 0.00 O ATOM 137 CB GLU A 10 -1.054 -6.117 -3.359 1.00 0.00 C ATOM 138 CG GLU A 10 -1.390 -7.105 -4.505 1.00 0.00 C ATOM 139 CD GLU A 10 -2.629 -6.609 -5.280 1.00 0.00 C ATOM 140 OE1 GLU A 10 -3.689 -6.615 -4.674 1.00 0.00 O ATOM 141 OE2 GLU A 10 -2.447 -6.247 -6.431 1.00 0.00 O ATOM 0 H GLU A 10 0.865 -5.711 -4.865 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.665 -4.373 -4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.180 -6.466 -2.809 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.880 -6.073 -2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.539 -7.195 -5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.579 -8.098 -4.097 1.00 0.00 H new ATOM 148 N CYS A 11 0.577 -3.925 -2.132 1.00 0.00 N ATOM 149 CA CYS A 11 0.999 -3.024 -1.009 1.00 0.00 C ATOM 150 C CYS A 11 0.764 -1.542 -1.374 1.00 0.00 C ATOM 151 O CYS A 11 0.158 -0.787 -0.643 1.00 0.00 O ATOM 152 CB CYS A 11 2.476 -3.273 -0.723 1.00 0.00 C ATOM 153 SG CYS A 11 3.187 -2.422 0.704 1.00 0.00 S ATOM 0 H CYS A 11 1.204 -4.713 -2.293 1.00 0.00 H new ATOM 0 HA CYS A 11 0.404 -3.242 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.619 -4.345 -0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.046 -2.987 -1.607 1.00 0.00 H new ATOM 158 N LEU A 12 1.270 -1.173 -2.524 1.00 0.00 N ATOM 159 CA LEU A 12 1.135 0.222 -3.044 1.00 0.00 C ATOM 160 C LEU A 12 -0.336 0.625 -3.140 1.00 0.00 C ATOM 161 O LEU A 12 -0.723 1.712 -2.763 1.00 0.00 O ATOM 162 CB LEU A 12 1.782 0.296 -4.410 1.00 0.00 C ATOM 163 CG LEU A 12 3.328 0.072 -4.360 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.954 1.118 -5.274 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.971 0.187 -2.949 1.00 0.00 C ATOM 0 H LEU A 12 1.786 -1.800 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 12 1.629 0.911 -2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.332 -0.453 -5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.575 1.270 -4.853 1.00 0.00 H new ATOM 0 HG LEU A 12 3.515 -0.955 -4.673 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.038 1.001 -5.272 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.577 0.987 -6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.696 2.115 -4.917 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.045 0.015 -3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.790 1.184 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.529 -0.557 -2.286 1.00 0.00 H new ATOM 177 N TYR A 13 -1.124 -0.278 -3.658 1.00 0.00 N ATOM 178 CA TYR A 13 -2.589 -0.031 -3.808 1.00 0.00 C ATOM 179 C TYR A 13 -3.254 0.285 -2.439 1.00 0.00 C ATOM 180 O TYR A 13 -4.431 0.579 -2.398 1.00 0.00 O ATOM 181 CB TYR A 13 -3.226 -1.289 -4.428 1.00 0.00 C ATOM 182 CG TYR A 13 -4.533 -0.915 -5.136 1.00 0.00 C ATOM 183 CD1 TYR A 13 -4.486 -0.355 -6.399 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.765 -1.116 -4.536 1.00 0.00 C ATOM 185 CE1 TYR A 13 -5.646 -0.001 -7.052 1.00 0.00 C ATOM 186 CE2 TYR A 13 -6.926 -0.761 -5.192 1.00 0.00 C ATOM 187 CZ TYR A 13 -6.873 -0.202 -6.455 1.00 0.00 C ATOM 188 OH TYR A 13 -8.030 0.158 -7.116 1.00 0.00 O ATOM 0 H TYR A 13 -0.811 -1.191 -3.989 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.744 0.835 -4.451 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.535 -1.745 -5.137 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.421 -2.029 -3.652 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.532 -0.194 -6.878 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.817 -1.553 -3.550 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.594 0.437 -8.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.882 -0.921 -4.716 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.806 -0.052 -6.556 1.00 0.00 H new ATOM 198 N PHE A 14 -2.488 0.214 -1.372 1.00 0.00 N ATOM 199 CA PHE A 14 -2.987 0.487 0.020 1.00 0.00 C ATOM 200 C PHE A 14 -2.274 1.712 0.626 1.00 0.00 C ATOM 201 O PHE A 14 -2.910 2.573 1.203 1.00 0.00 O ATOM 202 CB PHE A 14 -2.706 -0.730 0.922 1.00 0.00 C ATOM 203 CG PHE A 14 -2.992 -2.056 0.194 1.00 0.00 C ATOM 204 CD1 PHE A 14 -4.055 -2.202 -0.683 1.00 0.00 C ATOM 205 CD2 PHE A 14 -2.153 -3.130 0.416 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.267 -3.400 -1.328 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.362 -4.329 -0.228 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.419 -4.463 -1.100 1.00 0.00 C ATOM 0 H PHE A 14 -1.499 -0.032 -1.411 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.058 0.681 -0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.666 -0.710 1.247 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.321 -0.668 1.820 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.721 -1.371 -0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.325 -3.029 1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.096 -3.507 -2.012 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.698 -5.162 -0.050 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.584 -5.403 -1.606 1.00 0.00 H new ATOM 218 N CYS A 15 -0.971 1.742 0.474 1.00 0.00 N ATOM 219 CA CYS A 15 -0.146 2.872 1.016 1.00 0.00 C ATOM 220 C CYS A 15 0.214 3.925 -0.047 1.00 0.00 C ATOM 221 O CYS A 15 0.242 5.102 0.256 1.00 0.00 O ATOM 222 CB CYS A 15 1.120 2.266 1.627 1.00 0.00 C ATOM 223 SG CYS A 15 2.166 3.345 2.638 1.00 0.00 S ATOM 0 H CYS A 15 -0.436 1.021 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.732 3.405 1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.822 1.416 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.730 1.873 0.814 1.00 0.00 H new ATOM 228 N HIS A 16 0.475 3.481 -1.250 1.00 0.00 N ATOM 229 CA HIS A 16 0.834 4.423 -2.364 1.00 0.00 C ATOM 230 C HIS A 16 -0.380 4.623 -3.294 1.00 0.00 C ATOM 231 O HIS A 16 -0.252 4.686 -4.502 1.00 0.00 O ATOM 232 CB HIS A 16 2.024 3.852 -3.186 1.00 0.00 C ATOM 233 CG HIS A 16 3.344 3.917 -2.406 1.00 0.00 C ATOM 234 ND1 HIS A 16 4.508 3.713 -2.928 1.00 0.00 N ATOM 235 CD2 HIS A 16 3.623 4.185 -1.076 1.00 0.00 C ATOM 236 CE1 HIS A 16 5.427 3.839 -2.028 1.00 0.00 C ATOM 237 NE2 HIS A 16 4.921 4.132 -0.857 1.00 0.00 N ATOM 0 H HIS A 16 0.456 2.496 -1.515 1.00 0.00 H new ATOM 0 HA HIS A 16 1.123 5.381 -1.932 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.814 2.818 -3.458 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.124 4.412 -4.116 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.880 4.406 -0.324 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.483 3.717 -2.219 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.417 4.284 0.021 1.00 0.00 H new ATOM 245 N GLN A 17 -1.533 4.723 -2.681 1.00 0.00 N ATOM 246 CA GLN A 17 -2.813 4.930 -3.430 1.00 0.00 C ATOM 247 C GLN A 17 -3.326 6.339 -3.078 1.00 0.00 C ATOM 248 O GLN A 17 -4.490 6.568 -2.807 1.00 0.00 O ATOM 249 CB GLN A 17 -3.838 3.863 -3.002 1.00 0.00 C ATOM 250 CG GLN A 17 -4.002 3.874 -1.475 1.00 0.00 C ATOM 251 CD GLN A 17 -5.243 3.089 -1.005 1.00 0.00 C ATOM 252 OE1 GLN A 17 -5.461 2.926 0.179 1.00 0.00 O ATOM 253 NE2 GLN A 17 -6.089 2.592 -1.868 1.00 0.00 N ATOM 0 H GLN A 17 -1.644 4.669 -1.669 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.659 4.840 -4.505 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.798 4.057 -3.480 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.510 2.878 -3.334 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.111 3.447 -1.015 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.077 4.905 -1.129 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.929 2.715 -2.868 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.909 2.081 -1.542 1.00 0.00 H new ATOM 262 N ASP A 18 -2.391 7.245 -3.112 1.00 0.00 N ATOM 263 CA ASP A 18 -2.645 8.680 -2.804 1.00 0.00 C ATOM 264 C ASP A 18 -2.603 9.501 -4.099 1.00 0.00 C ATOM 265 O ASP A 18 -1.708 10.284 -4.353 1.00 0.00 O ATOM 266 CB ASP A 18 -1.561 9.107 -1.775 1.00 0.00 C ATOM 267 CG ASP A 18 -0.184 8.501 -2.134 1.00 0.00 C ATOM 268 OD1 ASP A 18 0.352 8.880 -3.162 1.00 0.00 O ATOM 269 OD2 ASP A 18 0.255 7.676 -1.351 1.00 0.00 O ATOM 0 H ASP A 18 -1.421 7.040 -3.351 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.633 8.849 -2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.488 10.194 -1.749 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.855 8.783 -0.777 1.00 0.00 H new ATOM 274 N VAL A 19 -3.627 9.265 -4.882 1.00 0.00 N ATOM 275 CA VAL A 19 -3.790 9.951 -6.195 1.00 0.00 C ATOM 276 C VAL A 19 -4.843 11.063 -6.063 1.00 0.00 C ATOM 277 O VAL A 19 -5.905 10.852 -5.511 1.00 0.00 O ATOM 278 CB VAL A 19 -4.225 8.889 -7.243 1.00 0.00 C ATOM 279 CG1 VAL A 19 -3.138 7.797 -7.369 1.00 0.00 C ATOM 280 CG2 VAL A 19 -5.579 8.222 -6.885 1.00 0.00 C ATOM 0 H VAL A 19 -4.374 8.608 -4.657 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.855 10.410 -6.515 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.352 9.411 -8.192 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.450 7.056 -8.105 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.200 8.252 -7.687 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.996 7.311 -6.403 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.837 7.489 -7.649 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.495 7.725 -5.918 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.358 8.983 -6.836 1.00 0.00 H new ATOM 290 N ILE A 20 -4.499 12.216 -6.579 1.00 0.00 N ATOM 291 CA ILE A 20 -5.413 13.402 -6.532 1.00 0.00 C ATOM 292 C ILE A 20 -5.582 13.935 -7.966 1.00 0.00 C ATOM 293 O ILE A 20 -5.365 15.089 -8.280 1.00 0.00 O ATOM 294 CB ILE A 20 -4.764 14.428 -5.552 1.00 0.00 C ATOM 295 CG1 ILE A 20 -5.688 15.675 -5.380 1.00 0.00 C ATOM 296 CG2 ILE A 20 -3.353 14.819 -6.056 1.00 0.00 C ATOM 297 CD1 ILE A 20 -5.211 16.521 -4.187 1.00 0.00 C ATOM 0 H ILE A 20 -3.606 12.390 -7.040 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.413 13.170 -6.166 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.652 13.970 -4.569 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.676 16.275 -6.290 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.718 15.356 -5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.906 15.536 -5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.726 13.929 -6.111 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.432 15.268 -7.046 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.861 17.389 -4.074 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.246 15.920 -3.278 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.188 16.854 -4.363 1.00 0.00 H new