USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 167 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+ -176:sc= 1.32 (180deg=1.27) USER MOD Single : A 2 SER OG : rot 50:sc= 0.205 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 7 ASN : amide:sc= 0.861 K(o=0.86,f=-7.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -132:sc= -0.0138 (180deg=-0.335) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.57 K(o=-1.6,f=0.2) USER MOD Single : A 17 GLN : amide:sc= 0.238 X(o=0.24,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.685 -2.553 -6.897 1.00 1.57 N ATOM 2 CA CYS A 1 0.294 -1.822 -6.063 1.00 1.10 C ATOM 3 C CYS A 1 0.526 -0.427 -6.623 1.00 0.72 C ATOM 4 O CYS A 1 0.849 -0.266 -7.802 1.00 0.91 O ATOM 5 CB CYS A 1 1.627 -2.564 -6.015 1.00 1.08 C ATOM 6 SG CYS A 1 1.480 -4.356 -5.719 1.00 1.21 S ATOM 0 H1 CYS A 1 -0.886 -3.478 -6.466 1.00 1.57 H new ATOM 0 H2 CYS A 1 -1.565 -2.003 -6.962 1.00 1.57 H new ATOM 0 H3 CYS A 1 -0.293 -2.693 -7.850 1.00 1.57 H new ATOM 0 HA CYS A 1 -0.114 -1.751 -5.055 1.00 1.10 H new ATOM 0 HB2 CYS A 1 2.151 -2.405 -6.957 1.00 1.08 H new ATOM 0 HB3 CYS A 1 2.244 -2.128 -5.229 1.00 1.08 H new ATOM 13 N SER A 2 0.358 0.574 -5.779 1.00 0.70 N ATOM 14 CA SER A 2 0.554 1.958 -6.180 1.00 0.86 C ATOM 15 C SER A 2 0.991 2.811 -4.989 1.00 0.73 C ATOM 16 O SER A 2 0.162 3.284 -4.213 1.00 0.80 O ATOM 17 CB SER A 2 -0.736 2.512 -6.795 1.00 1.40 C ATOM 18 OG SER A 2 -1.856 2.228 -5.969 1.00 1.87 O ATOM 0 H SER A 2 0.084 0.454 -4.804 1.00 0.70 H new ATOM 0 HA SER A 2 1.345 1.995 -6.929 1.00 0.86 H new ATOM 0 HB2 SER A 2 -0.644 3.589 -6.932 1.00 1.40 H new ATOM 0 HB3 SER A 2 -0.888 2.077 -7.783 1.00 1.40 H new ATOM 0 HG SER A 2 -1.657 2.491 -5.046 1.00 1.87 H new ATOM 24 N CYS A 3 2.291 2.981 -4.825 1.00 0.74 N ATOM 25 CA CYS A 3 2.811 3.795 -3.740 1.00 0.67 C ATOM 26 C CYS A 3 3.466 5.062 -4.273 1.00 0.80 C ATOM 27 O CYS A 3 4.614 5.051 -4.712 1.00 1.00 O ATOM 28 CB CYS A 3 3.794 3.002 -2.884 1.00 0.67 C ATOM 29 SG CYS A 3 5.075 2.120 -3.831 1.00 0.99 S ATOM 0 H CYS A 3 3.004 2.568 -5.427 1.00 0.74 H new ATOM 0 HA CYS A 3 1.970 4.086 -3.111 1.00 0.67 H new ATOM 0 HB2 CYS A 3 4.280 3.683 -2.185 1.00 0.67 H new ATOM 0 HB3 CYS A 3 3.237 2.279 -2.289 1.00 0.67 H new ATOM 34 N ASN A 4 2.706 6.142 -4.267 1.00 0.96 N ATOM 35 CA ASN A 4 3.203 7.433 -4.733 1.00 1.19 C ATOM 36 C ASN A 4 3.969 8.145 -3.629 1.00 0.86 C ATOM 37 O ASN A 4 5.142 8.487 -3.778 1.00 1.09 O ATOM 38 CB ASN A 4 2.051 8.328 -5.198 1.00 1.55 C ATOM 39 CG ASN A 4 1.222 7.714 -6.304 1.00 2.17 C ATOM 40 OD1 ASN A 4 1.711 6.912 -7.098 1.00 2.57 O ATOM 41 ND2 ASN A 4 -0.037 8.104 -6.374 1.00 2.93 N ATOM 0 H ASN A 4 1.738 6.155 -3.944 1.00 0.96 H new ATOM 0 HA ASN A 4 3.871 7.242 -5.573 1.00 1.19 H new ATOM 0 HB2 ASN A 4 1.405 8.546 -4.348 1.00 1.55 H new ATOM 0 HB3 ASN A 4 2.456 9.279 -5.543 1.00 1.55 H new ATOM 0 HD21 ASN A 4 -0.644 7.738 -7.107 1.00 2.93 H new ATOM 0 HD22 ASN A 4 -0.403 8.771 -5.695 1.00 2.93 H new ATOM 48 N ASP A 5 3.283 8.355 -2.516 1.00 0.58 N ATOM 49 CA ASP A 5 3.799 9.156 -1.416 1.00 0.70 C ATOM 50 C ASP A 5 4.418 8.287 -0.326 1.00 0.65 C ATOM 51 O ASP A 5 5.302 8.730 0.405 1.00 1.02 O ATOM 52 CB ASP A 5 2.664 10.000 -0.823 1.00 0.98 C ATOM 53 CG ASP A 5 1.510 9.160 -0.286 1.00 1.71 C ATOM 54 OD1 ASP A 5 1.263 8.067 -0.836 1.00 2.18 O ATOM 55 OD2 ASP A 5 0.846 9.586 0.686 1.00 2.32 O ATOM 0 H ASP A 5 2.351 7.974 -2.350 1.00 0.58 H new ATOM 0 HA ASP A 5 4.582 9.804 -1.809 1.00 0.70 H new ATOM 0 HB2 ASP A 5 3.061 10.617 -0.017 1.00 0.98 H new ATOM 0 HB3 ASP A 5 2.286 10.678 -1.588 1.00 0.98 H new ATOM 60 N ILE A 6 3.944 7.056 -0.213 1.00 0.44 N ATOM 61 CA ILE A 6 4.420 6.152 0.823 1.00 0.46 C ATOM 62 C ILE A 6 5.654 5.381 0.377 1.00 0.59 C ATOM 63 O ILE A 6 5.849 5.119 -0.813 1.00 0.97 O ATOM 64 CB ILE A 6 3.320 5.169 1.271 1.00 0.45 C ATOM 65 CG1 ILE A 6 2.734 4.427 0.073 1.00 0.52 C ATOM 66 CG2 ILE A 6 2.234 5.926 2.014 1.00 0.62 C ATOM 67 CD1 ILE A 6 1.689 3.395 0.441 1.00 0.67 C ATOM 0 H ILE A 6 3.231 6.660 -0.825 1.00 0.44 H new ATOM 0 HA ILE A 6 4.694 6.775 1.674 1.00 0.46 H new ATOM 0 HB ILE A 6 3.760 4.428 1.939 1.00 0.45 H new ATOM 0 HG12 ILE A 6 2.290 5.152 -0.609 1.00 0.52 H new ATOM 0 HG13 ILE A 6 3.542 3.934 -0.468 1.00 0.52 H new ATOM 0 HG21 ILE A 6 1.457 5.230 2.330 1.00 0.62 H new ATOM 0 HG22 ILE A 6 2.664 6.413 2.890 1.00 0.62 H new ATOM 0 HG23 ILE A 6 1.801 6.679 1.356 1.00 0.62 H new ATOM 0 HD11 ILE A 6 1.321 2.911 -0.464 1.00 0.67 H new ATOM 0 HD12 ILE A 6 2.132 2.647 1.098 1.00 0.67 H new ATOM 0 HD13 ILE A 6 0.860 3.883 0.954 1.00 0.67 H new ATOM 79 N ASN A 7 6.476 5.029 1.351 1.00 0.81 N ATOM 80 CA ASN A 7 7.767 4.395 1.105 1.00 1.05 C ATOM 81 C ASN A 7 7.618 2.895 0.835 1.00 0.65 C ATOM 82 O ASN A 7 6.512 2.347 0.887 1.00 1.13 O ATOM 83 CB ASN A 7 8.686 4.633 2.307 1.00 1.87 C ATOM 84 CG ASN A 7 8.480 3.623 3.422 1.00 2.50 C ATOM 85 OD1 ASN A 7 9.242 2.666 3.547 1.00 3.28 O ATOM 86 ND2 ASN A 7 7.429 3.794 4.210 1.00 2.58 N ATOM 0 H ASN A 7 6.269 5.174 2.339 1.00 0.81 H new ATOM 0 HA ASN A 7 8.206 4.842 0.213 1.00 1.05 H new ATOM 0 HB2 ASN A 7 9.724 4.594 1.977 1.00 1.87 H new ATOM 0 HB3 ASN A 7 8.513 5.636 2.697 1.00 1.87 H new ATOM 0 HD21 ASN A 7 7.231 3.120 4.949 1.00 2.58 H new ATOM 0 HD22 ASN A 7 6.818 4.600 4.078 1.00 2.58 H new ATOM 93 N ASP A 8 8.750 2.240 0.576 1.00 0.52 N ATOM 94 CA ASP A 8 8.777 0.838 0.159 1.00 0.63 C ATOM 95 C ASP A 8 8.180 -0.090 1.217 1.00 0.46 C ATOM 96 O ASP A 8 7.520 -1.068 0.874 1.00 0.41 O ATOM 97 CB ASP A 8 10.212 0.395 -0.163 1.00 1.21 C ATOM 98 CG ASP A 8 10.851 1.194 -1.288 1.00 1.73 C ATOM 99 OD1 ASP A 8 11.272 2.348 -1.048 1.00 2.35 O ATOM 100 OD2 ASP A 8 10.917 0.676 -2.424 1.00 2.26 O ATOM 0 H ASP A 8 9.674 2.666 0.649 1.00 0.52 H new ATOM 0 HA ASP A 8 8.163 0.764 -0.738 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.824 0.490 0.734 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.207 -0.661 -0.434 1.00 1.21 H new ATOM 105 N LYS A 9 8.401 0.220 2.493 1.00 0.44 N ATOM 106 CA LYS A 9 7.907 -0.616 3.594 1.00 0.39 C ATOM 107 C LYS A 9 6.408 -0.857 3.487 1.00 0.28 C ATOM 108 O LYS A 9 5.955 -1.998 3.386 1.00 0.31 O ATOM 109 CB LYS A 9 8.211 0.033 4.943 1.00 0.55 C ATOM 110 CG LYS A 9 9.678 0.011 5.320 1.00 1.21 C ATOM 111 CD LYS A 9 9.930 0.828 6.574 1.00 2.14 C ATOM 112 CE LYS A 9 9.117 0.317 7.749 1.00 2.73 C ATOM 113 NZ LYS A 9 9.221 1.221 8.922 1.00 3.58 N ATOM 0 H LYS A 9 8.920 1.045 2.794 1.00 0.44 H new ATOM 0 HA LYS A 9 8.422 -1.574 3.522 1.00 0.39 H new ATOM 0 HB2 LYS A 9 7.867 1.067 4.923 1.00 0.55 H new ATOM 0 HB3 LYS A 9 7.639 -0.478 5.718 1.00 0.55 H new ATOM 0 HG2 LYS A 9 10.000 -1.018 5.481 1.00 1.21 H new ATOM 0 HG3 LYS A 9 10.274 0.407 4.498 1.00 1.21 H new ATOM 0 HD2 LYS A 9 10.991 0.795 6.823 1.00 2.14 H new ATOM 0 HD3 LYS A 9 9.680 1.872 6.385 1.00 2.14 H new ATOM 0 HE2 LYS A 9 8.072 0.221 7.455 1.00 2.73 H new ATOM 0 HE3 LYS A 9 9.463 -0.679 8.025 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 8.653 0.840 9.705 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 10.215 1.292 9.218 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 8.868 2.165 8.665 1.00 3.58 H new ATOM 127 N GLU A 10 5.641 0.222 3.501 1.00 0.22 N ATOM 128 CA GLU A 10 4.193 0.118 3.426 1.00 0.21 C ATOM 129 C GLU A 10 3.773 -0.281 2.018 1.00 0.18 C ATOM 130 O GLU A 10 2.807 -1.022 1.834 1.00 0.24 O ATOM 131 CB GLU A 10 3.537 1.440 3.838 1.00 0.29 C ATOM 132 CG GLU A 10 2.025 1.438 3.689 1.00 0.35 C ATOM 133 CD GLU A 10 1.355 2.570 4.439 1.00 0.70 C ATOM 134 OE1 GLU A 10 1.416 3.720 3.964 1.00 1.45 O ATOM 135 OE2 GLU A 10 0.773 2.324 5.512 1.00 0.98 O ATOM 0 H GLU A 10 5.996 1.176 3.563 1.00 0.22 H new ATOM 0 HA GLU A 10 3.858 -0.653 4.119 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.792 1.655 4.876 1.00 0.29 H new ATOM 0 HB3 GLU A 10 3.953 2.247 3.234 1.00 0.29 H new ATOM 0 HG2 GLU A 10 1.770 1.509 2.632 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.631 0.488 4.049 1.00 0.35 H new ATOM 142 N CYS A 11 4.533 0.187 1.035 1.00 0.18 N ATOM 143 CA CYS A 11 4.270 -0.126 -0.360 1.00 0.24 C ATOM 144 C CYS A 11 4.258 -1.635 -0.587 1.00 0.27 C ATOM 145 O CYS A 11 3.294 -2.181 -1.123 1.00 0.34 O ATOM 146 CB CYS A 11 5.324 0.530 -1.252 1.00 0.28 C ATOM 147 SG CYS A 11 5.059 0.255 -3.035 1.00 0.43 S ATOM 0 H CYS A 11 5.343 0.790 1.183 1.00 0.18 H new ATOM 0 HA CYS A 11 3.287 0.267 -0.619 1.00 0.24 H new ATOM 0 HB2 CYS A 11 5.334 1.602 -1.057 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.307 0.147 -0.978 1.00 0.28 H new ATOM 152 N MET A 12 5.318 -2.310 -0.153 1.00 0.25 N ATOM 153 CA MET A 12 5.426 -3.753 -0.324 1.00 0.32 C ATOM 154 C MET A 12 4.403 -4.467 0.553 1.00 0.32 C ATOM 155 O MET A 12 3.874 -5.513 0.173 1.00 0.41 O ATOM 156 CB MET A 12 6.850 -4.234 -0.002 1.00 0.37 C ATOM 157 CG MET A 12 7.197 -4.227 1.481 1.00 0.45 C ATOM 158 SD MET A 12 6.676 -5.736 2.324 1.00 1.00 S ATOM 159 CE MET A 12 6.605 -5.169 4.017 1.00 0.88 C ATOM 0 H MET A 12 6.113 -1.880 0.319 1.00 0.25 H new ATOM 0 HA MET A 12 5.216 -3.995 -1.366 1.00 0.32 H new ATOM 0 HB2 MET A 12 6.974 -5.246 -0.387 1.00 0.37 H new ATOM 0 HB3 MET A 12 7.562 -3.602 -0.532 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.274 -4.103 1.598 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.724 -3.368 1.957 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.125 -5.879 4.661 1.00 0.88 H new ATOM 0 HE2 MET A 12 7.083 -4.192 4.094 1.00 0.88 H new ATOM 0 HE3 MET A 12 5.564 -5.090 4.331 1.00 0.88 H new ATOM 169 N TYR A 13 4.116 -3.874 1.713 1.00 0.26 N ATOM 170 CA TYR A 13 3.178 -4.445 2.671 1.00 0.29 C ATOM 171 C TYR A 13 1.833 -4.720 2.019 1.00 0.30 C ATOM 172 O TYR A 13 1.298 -5.826 2.109 1.00 0.35 O ATOM 173 CB TYR A 13 2.999 -3.501 3.867 1.00 0.33 C ATOM 174 CG TYR A 13 1.874 -3.897 4.803 1.00 0.45 C ATOM 175 CD1 TYR A 13 2.079 -4.829 5.814 1.00 0.60 C ATOM 176 CD2 TYR A 13 0.606 -3.339 4.675 1.00 0.51 C ATOM 177 CE1 TYR A 13 1.052 -5.199 6.663 1.00 0.74 C ATOM 178 CE2 TYR A 13 -0.426 -3.704 5.518 1.00 0.65 C ATOM 179 CZ TYR A 13 -0.198 -4.632 6.513 1.00 0.75 C ATOM 180 OH TYR A 13 -1.228 -5.002 7.353 1.00 0.91 O ATOM 0 H TYR A 13 4.527 -2.989 2.010 1.00 0.26 H new ATOM 0 HA TYR A 13 3.588 -5.392 3.023 1.00 0.29 H new ATOM 0 HB2 TYR A 13 3.931 -3.465 4.431 1.00 0.33 H new ATOM 0 HB3 TYR A 13 2.812 -2.493 3.496 1.00 0.33 H new ATOM 0 HD1 TYR A 13 3.056 -5.271 5.938 1.00 0.60 H new ATOM 0 HD2 TYR A 13 0.425 -2.607 3.902 1.00 0.51 H new ATOM 0 HE1 TYR A 13 1.227 -5.928 7.440 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -1.406 -3.265 5.399 1.00 0.65 H new ATOM 0 HH TYR A 13 -2.040 -4.508 7.113 1.00 0.91 H new ATOM 190 N PHE A 14 1.290 -3.719 1.349 1.00 0.29 N ATOM 191 CA PHE A 14 -0.013 -3.871 0.743 1.00 0.34 C ATOM 192 C PHE A 14 0.113 -4.212 -0.739 1.00 0.33 C ATOM 193 O PHE A 14 -0.889 -4.373 -1.420 1.00 0.41 O ATOM 194 CB PHE A 14 -0.863 -2.610 0.935 1.00 0.39 C ATOM 195 CG PHE A 14 -0.603 -1.538 -0.078 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.519 -0.740 0.006 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.491 -1.340 -1.116 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.752 0.244 -0.932 1.00 0.33 C ATOM 199 CE2 PHE A 14 -1.269 -0.363 -2.057 1.00 0.50 C ATOM 200 CZ PHE A 14 -0.143 0.434 -1.969 1.00 0.44 C ATOM 0 H PHE A 14 1.726 -2.807 1.214 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.517 -4.698 1.244 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.917 -2.885 0.895 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.677 -2.207 1.931 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.221 -0.887 0.813 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.372 -1.961 -1.190 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.632 0.865 -0.857 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -1.973 -0.218 -2.863 1.00 0.50 H new ATOM 0 HZ PHE A 14 0.037 1.202 -2.707 1.00 0.44 H new ATOM 210 N CYS A 15 1.334 -4.310 -1.248 1.00 0.30 N ATOM 211 CA CYS A 15 1.524 -4.717 -2.638 1.00 0.39 C ATOM 212 C CYS A 15 1.052 -6.156 -2.836 1.00 0.39 C ATOM 213 O CYS A 15 0.269 -6.439 -3.739 1.00 0.57 O ATOM 214 CB CYS A 15 2.983 -4.574 -3.076 1.00 0.47 C ATOM 215 SG CYS A 15 3.249 -4.866 -4.859 1.00 0.80 S ATOM 0 H CYS A 15 2.193 -4.118 -0.733 1.00 0.30 H new ATOM 0 HA CYS A 15 0.925 -4.053 -3.262 1.00 0.39 H new ATOM 0 HB2 CYS A 15 3.331 -3.572 -2.825 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.594 -5.275 -2.507 1.00 0.47 H new ATOM 220 N HIS A 16 1.483 -7.058 -1.958 1.00 0.30 N ATOM 221 CA HIS A 16 1.043 -8.453 -2.020 1.00 0.40 C ATOM 222 C HIS A 16 -0.299 -8.594 -1.312 1.00 0.44 C ATOM 223 O HIS A 16 -0.552 -9.517 -0.535 1.00 0.64 O ATOM 224 CB HIS A 16 2.082 -9.400 -1.420 1.00 0.47 C ATOM 225 CG HIS A 16 2.274 -9.298 0.070 1.00 0.47 C ATOM 226 ND1 HIS A 16 2.026 -10.349 0.926 1.00 0.58 N ATOM 227 CD2 HIS A 16 2.710 -8.280 0.852 1.00 0.43 C ATOM 228 CE1 HIS A 16 2.300 -9.987 2.162 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.718 -8.738 2.147 1.00 0.50 N ATOM 0 H HIS A 16 2.132 -6.852 -1.199 1.00 0.30 H new ATOM 0 HA HIS A 16 0.927 -8.733 -3.067 1.00 0.40 H new ATOM 0 HB2 HIS A 16 1.796 -10.424 -1.662 1.00 0.47 H new ATOM 0 HB3 HIS A 16 3.040 -9.213 -1.905 1.00 0.47 H new ATOM 0 HD2 HIS A 16 2.997 -7.294 0.519 1.00 0.43 H new ATOM 0 HE1 HIS A 16 2.199 -10.609 3.039 1.00 0.60 H new ATOM 0 HE2 HIS A 16 3.002 -8.198 2.965 1.00 0.50 H new ATOM 238 N GLN A 17 -1.150 -7.656 -1.619 1.00 0.52 N ATOM 239 CA GLN A 17 -2.437 -7.505 -0.979 1.00 0.53 C ATOM 240 C GLN A 17 -3.376 -6.737 -1.900 1.00 0.59 C ATOM 241 O GLN A 17 -4.541 -7.100 -2.084 1.00 0.98 O ATOM 242 CB GLN A 17 -2.232 -6.740 0.328 1.00 0.48 C ATOM 243 CG GLN A 17 -3.503 -6.424 1.087 1.00 0.55 C ATOM 244 CD GLN A 17 -4.253 -7.669 1.520 1.00 0.90 C ATOM 245 OE1 GLN A 17 -4.008 -8.203 2.599 1.00 1.20 O ATOM 246 NE2 GLN A 17 -5.165 -8.136 0.684 1.00 1.69 N ATOM 0 H GLN A 17 -0.969 -6.956 -2.338 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.879 -8.479 -0.771 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.576 -7.323 0.974 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.715 -5.806 0.108 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -3.257 -5.829 1.967 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -4.153 -5.813 0.460 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -5.336 -7.660 -0.202 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -5.698 -8.972 0.925 1.00 1.69 H new ATOM 255 N ASP A 18 -2.827 -5.670 -2.462 1.00 0.51 N ATOM 256 CA ASP A 18 -3.509 -4.798 -3.403 1.00 0.66 C ATOM 257 C ASP A 18 -4.841 -4.312 -2.854 1.00 0.62 C ATOM 258 O ASP A 18 -5.904 -4.618 -3.394 1.00 0.80 O ATOM 259 CB ASP A 18 -3.695 -5.486 -4.752 1.00 0.92 C ATOM 260 CG ASP A 18 -3.174 -4.634 -5.890 1.00 1.31 C ATOM 261 OD1 ASP A 18 -3.924 -3.755 -6.373 1.00 1.93 O ATOM 262 OD2 ASP A 18 -2.024 -4.845 -6.319 1.00 1.56 O ATOM 0 H ASP A 18 -1.868 -5.380 -2.270 1.00 0.51 H new ATOM 0 HA ASP A 18 -2.877 -3.923 -3.552 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -3.175 -6.444 -4.747 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.752 -5.698 -4.910 1.00 0.92 H new ATOM 267 N VAL A 19 -4.774 -3.576 -1.755 1.00 0.64 N ATOM 268 CA VAL A 19 -5.951 -2.953 -1.190 1.00 0.73 C ATOM 269 C VAL A 19 -6.158 -1.572 -1.799 1.00 1.06 C ATOM 270 O VAL A 19 -5.471 -0.608 -1.455 1.00 1.41 O ATOM 271 CB VAL A 19 -5.877 -2.851 0.351 1.00 0.93 C ATOM 272 CG1 VAL A 19 -6.220 -4.186 0.992 1.00 1.27 C ATOM 273 CG2 VAL A 19 -4.497 -2.390 0.803 1.00 1.27 C ATOM 0 H VAL A 19 -3.912 -3.398 -1.239 1.00 0.64 H new ATOM 0 HA VAL A 19 -6.803 -3.589 -1.432 1.00 0.73 H new ATOM 0 HB VAL A 19 -6.608 -2.109 0.673 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -6.162 -4.094 2.077 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -7.230 -4.478 0.706 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -5.513 -4.944 0.654 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -4.473 -2.327 1.891 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -3.746 -3.104 0.464 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -4.284 -1.409 0.378 1.00 1.27 H new ATOM 283 N ILE A 20 -7.102 -1.493 -2.721 1.00 1.24 N ATOM 284 CA ILE A 20 -7.411 -0.249 -3.421 1.00 1.68 C ATOM 285 C ILE A 20 -8.288 0.666 -2.575 1.00 1.81 C ATOM 286 O ILE A 20 -8.892 1.612 -3.078 1.00 2.38 O ATOM 287 CB ILE A 20 -8.103 -0.519 -4.781 1.00 2.01 C ATOM 288 CG1 ILE A 20 -9.159 -1.635 -4.688 1.00 2.06 C ATOM 289 CG2 ILE A 20 -7.064 -0.859 -5.841 1.00 2.15 C ATOM 290 CD1 ILE A 20 -10.449 -1.217 -4.015 1.00 2.22 C ATOM 0 H ILE A 20 -7.677 -2.285 -3.008 1.00 1.24 H new ATOM 0 HA ILE A 20 -6.460 0.250 -3.605 1.00 1.68 H new ATOM 0 HB ILE A 20 -8.625 0.394 -5.066 1.00 2.01 H new ATOM 0 HG12 ILE A 20 -9.386 -1.989 -5.694 1.00 2.06 H new ATOM 0 HG13 ILE A 20 -8.734 -2.477 -4.142 1.00 2.06 H new ATOM 0 HG21 ILE A 20 -7.562 -1.047 -6.792 1.00 2.15 H new ATOM 0 HG22 ILE A 20 -6.372 -0.025 -5.953 1.00 2.15 H new ATOM 0 HG23 ILE A 20 -6.513 -1.750 -5.538 1.00 2.15 H new ATOM 0 HD11 ILE A 20 -11.137 -2.062 -3.991 1.00 2.22 H new ATOM 0 HD12 ILE A 20 -10.239 -0.891 -2.996 1.00 2.22 H new ATOM 0 HD13 ILE A 20 -10.901 -0.396 -4.572 1.00 2.22 H new ATOM 302 N TRP A 21 -8.326 0.399 -1.281 1.00 1.93 N ATOM 303 CA TRP A 21 -9.224 1.101 -0.389 1.00 2.10 C ATOM 304 C TRP A 21 -8.541 2.261 0.310 1.00 2.32 C ATOM 305 O TRP A 21 -8.581 2.393 1.533 1.00 2.61 O ATOM 306 CB TRP A 21 -9.830 0.126 0.603 1.00 2.03 C ATOM 307 CG TRP A 21 -10.887 -0.714 -0.033 1.00 1.99 C ATOM 308 CD1 TRP A 21 -10.758 -1.975 -0.535 1.00 1.89 C ATOM 309 CD2 TRP A 21 -12.232 -0.317 -0.277 1.00 2.48 C ATOM 310 NE1 TRP A 21 -11.963 -2.404 -1.037 1.00 2.20 N ATOM 311 CE2 TRP A 21 -12.885 -1.399 -0.892 1.00 2.55 C ATOM 312 CE3 TRP A 21 -12.947 0.848 -0.017 1.00 3.11 C ATOM 313 CZ2 TRP A 21 -14.227 -1.347 -1.250 1.00 3.15 C ATOM 314 CZ3 TRP A 21 -14.279 0.906 -0.376 1.00 3.70 C ATOM 315 CH2 TRP A 21 -14.909 -0.187 -0.986 1.00 3.69 C ATOM 0 H TRP A 21 -7.742 -0.302 -0.826 1.00 1.93 H new ATOM 0 HA TRP A 21 -10.027 1.535 -0.985 1.00 2.10 H new ATOM 0 HB2 TRP A 21 -9.048 -0.516 1.008 1.00 2.03 H new ATOM 0 HB3 TRP A 21 -10.257 0.676 1.442 1.00 2.03 H new ATOM 0 HD1 TRP A 21 -9.844 -2.551 -0.538 1.00 1.89 H new ATOM 0 HE1 TRP A 21 -12.142 -3.319 -1.450 1.00 2.20 H new ATOM 0 HE3 TRP A 21 -12.468 1.692 0.457 1.00 3.11 H new ATOM 0 HZ2 TRP A 21 -14.715 -2.189 -1.719 1.00 3.15 H new ATOM 0 HZ3 TRP A 21 -14.843 1.807 -0.184 1.00 3.70 H new ATOM 0 HH2 TRP A 21 -15.953 -0.114 -1.254 1.00 3.69 H new ATOM 326 N ASP A 22 -7.919 3.092 -0.499 1.00 2.55 N ATOM 327 CA ASP A 22 -7.403 4.377 -0.055 1.00 2.87 C ATOM 328 C ASP A 22 -8.406 5.448 -0.454 1.00 3.17 C ATOM 329 O ASP A 22 -8.315 6.606 -0.051 1.00 3.66 O ATOM 330 CB ASP A 22 -6.027 4.658 -0.671 1.00 3.17 C ATOM 331 CG ASP A 22 -6.030 4.564 -2.185 1.00 3.66 C ATOM 332 OD1 ASP A 22 -6.114 3.440 -2.717 1.00 4.21 O ATOM 333 OD2 ASP A 22 -5.955 5.623 -2.847 1.00 3.85 O ATOM 0 H ASP A 22 -7.755 2.898 -1.487 1.00 2.55 H new ATOM 0 HA ASP A 22 -7.272 4.373 1.027 1.00 2.87 H new ATOM 0 HB2 ASP A 22 -5.698 5.654 -0.374 1.00 3.17 H new ATOM 0 HB3 ASP A 22 -5.303 3.950 -0.269 1.00 3.17 H new ATOM 338 N GLU A 23 -9.371 5.021 -1.263 1.00 3.52 N ATOM 339 CA GLU A 23 -10.515 5.840 -1.631 1.00 4.29 C ATOM 340 C GLU A 23 -11.585 5.726 -0.549 1.00 4.27 C ATOM 341 O GLU A 23 -11.974 4.614 -0.177 1.00 4.51 O ATOM 342 CB GLU A 23 -11.091 5.362 -2.968 1.00 5.33 C ATOM 343 CG GLU A 23 -10.128 5.473 -4.140 1.00 6.02 C ATOM 344 CD GLU A 23 -10.096 6.860 -4.745 1.00 7.01 C ATOM 345 OE1 GLU A 23 -10.959 7.174 -5.588 1.00 7.56 O ATOM 346 OE2 GLU A 23 -9.213 7.652 -4.360 1.00 7.43 O ATOM 0 H GLU A 23 -9.379 4.091 -1.683 1.00 3.52 H new ATOM 0 HA GLU A 23 -10.198 6.878 -1.729 1.00 4.29 H new ATOM 0 HB2 GLU A 23 -11.402 4.322 -2.865 1.00 5.33 H new ATOM 0 HB3 GLU A 23 -11.986 5.942 -3.192 1.00 5.33 H new ATOM 0 HG2 GLU A 23 -9.126 5.204 -3.807 1.00 6.02 H new ATOM 0 HG3 GLU A 23 -10.413 4.753 -4.908 1.00 6.02 H new ATOM 353 N PRO A 24 -12.065 6.859 -0.023 1.00 4.47 N ATOM 354 CA PRO A 24 -13.080 6.869 1.026 1.00 4.96 C ATOM 355 C PRO A 24 -14.498 6.719 0.470 1.00 5.68 C ATOM 356 O PRO A 24 -14.861 5.599 0.048 1.00 6.11 O ATOM 357 CB PRO A 24 -12.882 8.242 1.665 1.00 5.41 C ATOM 358 CG PRO A 24 -12.401 9.115 0.554 1.00 5.26 C ATOM 359 CD PRO A 24 -11.643 8.225 -0.396 1.00 4.77 C ATOM 360 OXT PRO A 24 -15.251 7.717 0.453 1.00 6.13 O ATOM 0 HA PRO A 24 -12.974 6.037 1.722 1.00 4.96 H new ATOM 0 HB2 PRO A 24 -13.813 8.619 2.089 1.00 5.41 H new ATOM 0 HB3 PRO A 24 -12.156 8.199 2.477 1.00 5.41 H new ATOM 0 HG2 PRO A 24 -13.239 9.596 0.049 1.00 5.26 H new ATOM 0 HG3 PRO A 24 -11.760 9.910 0.936 1.00 5.26 H new ATOM 0 HD2 PRO A 24 -11.889 8.449 -1.434 1.00 4.77 H new ATOM 0 HD3 PRO A 24 -10.566 8.353 -0.289 1.00 4.77 H new TER 368 PRO A 24