USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 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+ 157:sc= 0.358 (180deg=0.112) USER MOD Single : A 2 SER OG : rot 72:sc= 1.25 USER MOD Single : A 4 ASN : amide:sc=-0.00639 K(o=-0.0064,f=-1.4) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.0101 F(o=-2.6!,f=-0.01) USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= 0.545 (180deg=0.474) USER MOD Single : A 12 MET CE :methyl -170:sc= -0.0131 (180deg=-0.0706) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= 0.0243 F(o=-0.62,f=0.024) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.622 -2.207 -7.743 1.00 1.57 N ATOM 2 CA CYS A 1 0.735 -1.688 -6.364 1.00 1.10 C ATOM 3 C CYS A 1 0.408 -0.203 -6.334 1.00 0.72 C ATOM 4 O CYS A 1 0.931 0.575 -7.126 1.00 0.91 O ATOM 5 CB CYS A 1 2.143 -1.920 -5.823 1.00 1.08 C ATOM 6 SG CYS A 1 2.721 -3.641 -5.990 1.00 1.21 S ATOM 0 H1 CYS A 1 1.197 -3.069 -7.838 1.00 1.57 H new ATOM 0 H2 CYS A 1 -0.373 -2.430 -7.950 1.00 1.57 H new ATOM 0 H3 CYS A 1 0.963 -1.488 -8.413 1.00 1.57 H new ATOM 0 HA CYS A 1 0.023 -2.221 -5.734 1.00 1.10 H new ATOM 0 HB2 CYS A 1 2.836 -1.261 -6.346 1.00 1.08 H new ATOM 0 HB3 CYS A 1 2.169 -1.638 -4.770 1.00 1.08 H new ATOM 13 N SER A 2 -0.439 0.182 -5.398 1.00 0.70 N ATOM 14 CA SER A 2 -0.966 1.541 -5.346 1.00 0.86 C ATOM 15 C SER A 2 -0.124 2.432 -4.434 1.00 0.73 C ATOM 16 O SER A 2 -0.643 3.340 -3.790 1.00 0.80 O ATOM 17 CB SER A 2 -2.416 1.500 -4.854 1.00 1.40 C ATOM 18 OG SER A 2 -3.164 0.528 -5.570 1.00 1.87 O ATOM 0 H SER A 2 -0.781 -0.429 -4.656 1.00 0.70 H new ATOM 0 HA SER A 2 -0.927 1.967 -6.348 1.00 0.86 H new ATOM 0 HB2 SER A 2 -2.437 1.269 -3.789 1.00 1.40 H new ATOM 0 HB3 SER A 2 -2.874 2.481 -4.977 1.00 1.40 H new ATOM 0 HG SER A 2 -2.885 -0.369 -5.292 1.00 1.87 H new ATOM 24 N CYS A 3 1.181 2.194 -4.401 1.00 0.74 N ATOM 25 CA CYS A 3 2.054 2.960 -3.528 1.00 0.67 C ATOM 26 C CYS A 3 2.717 4.093 -4.298 1.00 0.80 C ATOM 27 O CYS A 3 3.744 3.909 -4.951 1.00 1.00 O ATOM 28 CB CYS A 3 3.111 2.064 -2.873 1.00 0.67 C ATOM 29 SG CYS A 3 4.247 1.241 -4.044 1.00 0.99 S ATOM 0 H CYS A 3 1.652 1.485 -4.963 1.00 0.74 H new ATOM 0 HA CYS A 3 1.442 3.389 -2.735 1.00 0.67 H new ATOM 0 HB2 CYS A 3 3.699 2.666 -2.180 1.00 0.67 H new ATOM 0 HB3 CYS A 3 2.605 1.301 -2.282 1.00 0.67 H new ATOM 34 N ASN A 4 2.108 5.258 -4.241 1.00 0.96 N ATOM 35 CA ASN A 4 2.627 6.424 -4.940 1.00 1.19 C ATOM 36 C ASN A 4 3.763 7.059 -4.155 1.00 0.86 C ATOM 37 O ASN A 4 4.917 7.041 -4.577 1.00 1.09 O ATOM 38 CB ASN A 4 1.521 7.456 -5.179 1.00 1.55 C ATOM 39 CG ASN A 4 0.522 7.031 -6.241 1.00 2.17 C ATOM 40 OD1 ASN A 4 0.276 5.842 -6.449 1.00 2.57 O ATOM 41 ND2 ASN A 4 -0.062 8.004 -6.920 1.00 2.93 N ATOM 0 H ASN A 4 1.250 5.428 -3.717 1.00 0.96 H new ATOM 0 HA ASN A 4 3.008 6.091 -5.905 1.00 1.19 H new ATOM 0 HB2 ASN A 4 0.992 7.634 -4.243 1.00 1.55 H new ATOM 0 HB3 ASN A 4 1.974 8.402 -5.474 1.00 1.55 H new ATOM 0 HD21 ASN A 4 -0.743 7.782 -7.646 1.00 2.93 H new ATOM 0 HD22 ASN A 4 0.169 8.977 -6.718 1.00 2.93 H new ATOM 48 N ASP A 5 3.425 7.609 -3.000 1.00 0.58 N ATOM 49 CA ASP A 5 4.400 8.290 -2.166 1.00 0.70 C ATOM 50 C ASP A 5 4.820 7.401 -1.008 1.00 0.65 C ATOM 51 O ASP A 5 5.927 7.521 -0.485 1.00 1.02 O ATOM 52 CB ASP A 5 3.829 9.610 -1.648 1.00 0.98 C ATOM 53 CG ASP A 5 3.450 10.548 -2.776 1.00 1.71 C ATOM 54 OD1 ASP A 5 4.350 11.206 -3.342 1.00 2.32 O ATOM 55 OD2 ASP A 5 2.252 10.621 -3.116 1.00 2.18 O ATOM 0 H ASP A 5 2.479 7.597 -2.618 1.00 0.58 H new ATOM 0 HA ASP A 5 5.281 8.508 -2.770 1.00 0.70 H new ATOM 0 HB2 ASP A 5 2.951 9.409 -1.034 1.00 0.98 H new ATOM 0 HB3 ASP A 5 4.564 10.095 -1.005 1.00 0.98 H new ATOM 60 N ILE A 6 3.933 6.497 -0.609 1.00 0.44 N ATOM 61 CA ILE A 6 4.236 5.545 0.454 1.00 0.46 C ATOM 62 C ILE A 6 5.148 4.427 -0.056 1.00 0.59 C ATOM 63 O ILE A 6 4.717 3.300 -0.284 1.00 0.97 O ATOM 64 CB ILE A 6 2.950 4.936 1.060 1.00 0.45 C ATOM 65 CG1 ILE A 6 2.010 4.446 -0.050 1.00 0.52 C ATOM 66 CG2 ILE A 6 2.242 5.958 1.941 1.00 0.62 C ATOM 67 CD1 ILE A 6 0.756 3.765 0.457 1.00 0.67 C ATOM 0 H ILE A 6 2.998 6.403 -1.005 1.00 0.44 H new ATOM 0 HA ILE A 6 4.755 6.097 1.238 1.00 0.46 H new ATOM 0 HB ILE A 6 3.232 4.082 1.676 1.00 0.45 H new ATOM 0 HG12 ILE A 6 1.724 5.296 -0.670 1.00 0.52 H new ATOM 0 HG13 ILE A 6 2.553 3.752 -0.691 1.00 0.52 H new ATOM 0 HG21 ILE A 6 1.339 5.514 2.360 1.00 0.62 H new ATOM 0 HG22 ILE A 6 2.906 6.263 2.750 1.00 0.62 H new ATOM 0 HG23 ILE A 6 1.974 6.830 1.344 1.00 0.62 H new ATOM 0 HD11 ILE A 6 0.146 3.449 -0.389 1.00 0.67 H new ATOM 0 HD12 ILE A 6 1.030 2.894 1.052 1.00 0.67 H new ATOM 0 HD13 ILE A 6 0.188 4.461 1.074 1.00 0.67 H new ATOM 79 N ASN A 7 6.410 4.758 -0.279 1.00 0.81 N ATOM 80 CA ASN A 7 7.368 3.798 -0.812 1.00 1.05 C ATOM 81 C ASN A 7 8.386 3.388 0.244 1.00 0.65 C ATOM 82 O ASN A 7 9.431 4.017 0.408 1.00 1.13 O ATOM 83 CB ASN A 7 8.067 4.368 -2.049 1.00 1.87 C ATOM 84 CG ASN A 7 7.197 4.314 -3.296 1.00 2.50 C ATOM 85 OD1 ASN A 7 5.883 4.338 -3.116 1.00 3.28 O flip ATOM 86 ND2 ASN A 7 7.702 4.241 -4.417 1.00 2.58 N flip ATOM 0 H ASN A 7 6.797 5.685 -0.099 1.00 0.81 H new ATOM 0 HA ASN A 7 6.819 2.904 -1.107 1.00 1.05 H new ATOM 0 HB2 ASN A 7 8.352 5.402 -1.855 1.00 1.87 H new ATOM 0 HB3 ASN A 7 8.987 3.812 -2.229 1.00 1.87 H new ATOM 0 HD21 ASN A 7 8.717 4.225 -4.519 1.00 2.58 H new ATOM 0 HD22 ASN A 7 7.105 4.197 -5.243 1.00 2.58 H new ATOM 93 N ASP A 8 8.053 2.325 0.956 1.00 0.52 N ATOM 94 CA ASP A 8 8.874 1.811 2.039 1.00 0.63 C ATOM 95 C ASP A 8 8.218 0.535 2.546 1.00 0.46 C ATOM 96 O ASP A 8 7.678 -0.239 1.750 1.00 0.41 O ATOM 97 CB ASP A 8 8.990 2.853 3.167 1.00 1.21 C ATOM 98 CG ASP A 8 10.239 2.680 4.013 1.00 1.73 C ATOM 99 OD1 ASP A 8 10.235 1.811 4.911 1.00 2.26 O ATOM 100 OD2 ASP A 8 11.230 3.404 3.788 1.00 2.35 O ATOM 0 H ASP A 8 7.199 1.790 0.798 1.00 0.52 H new ATOM 0 HA ASP A 8 9.884 1.601 1.688 1.00 0.63 H new ATOM 0 HB2 ASP A 8 8.989 3.852 2.732 1.00 1.21 H new ATOM 0 HB3 ASP A 8 8.112 2.784 3.809 1.00 1.21 H new ATOM 105 N LYS A 9 8.236 0.329 3.856 1.00 0.44 N ATOM 106 CA LYS A 9 7.594 -0.830 4.467 1.00 0.39 C ATOM 107 C LYS A 9 6.114 -0.895 4.107 1.00 0.28 C ATOM 108 O LYS A 9 5.524 -1.973 4.053 1.00 0.31 O ATOM 109 CB LYS A 9 7.760 -0.796 5.986 1.00 0.55 C ATOM 110 CG LYS A 9 9.205 -0.691 6.429 1.00 1.21 C ATOM 111 CD LYS A 9 10.021 -1.882 5.954 1.00 2.14 C ATOM 112 CE LYS A 9 11.502 -1.554 5.943 1.00 2.73 C ATOM 113 NZ LYS A 9 11.817 -0.485 4.958 1.00 3.58 N ATOM 0 H LYS A 9 8.691 0.954 4.521 1.00 0.44 H new ATOM 0 HA LYS A 9 8.081 -1.723 4.076 1.00 0.39 H new ATOM 0 HB2 LYS A 9 7.202 0.050 6.387 1.00 0.55 H new ATOM 0 HB3 LYS A 9 7.321 -1.698 6.413 1.00 0.55 H new ATOM 0 HG2 LYS A 9 9.640 0.229 6.038 1.00 1.21 H new ATOM 0 HG3 LYS A 9 9.250 -0.628 7.516 1.00 1.21 H new ATOM 0 HD2 LYS A 9 9.839 -2.736 6.606 1.00 2.14 H new ATOM 0 HD3 LYS A 9 9.701 -2.171 4.953 1.00 2.14 H new ATOM 0 HE2 LYS A 9 11.813 -1.236 6.938 1.00 2.73 H new ATOM 0 HE3 LYS A 9 12.073 -2.451 5.703 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 12.848 -0.403 4.853 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 11.393 -0.724 4.039 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 11.430 0.420 5.293 1.00 3.58 H new ATOM 127 N GLU A 10 5.528 0.261 3.830 1.00 0.22 N ATOM 128 CA GLU A 10 4.126 0.334 3.459 1.00 0.21 C ATOM 129 C GLU A 10 3.894 -0.311 2.102 1.00 0.18 C ATOM 130 O GLU A 10 3.087 -1.230 1.976 1.00 0.24 O ATOM 131 CB GLU A 10 3.670 1.785 3.388 1.00 0.29 C ATOM 132 CG GLU A 10 2.196 1.922 3.079 1.00 0.35 C ATOM 133 CD GLU A 10 1.335 1.778 4.316 1.00 0.70 C ATOM 134 OE1 GLU A 10 1.122 2.783 5.025 1.00 1.45 O ATOM 135 OE2 GLU A 10 0.884 0.651 4.598 1.00 0.98 O ATOM 0 H GLU A 10 6.005 1.162 3.856 1.00 0.22 H new ATOM 0 HA GLU A 10 3.555 -0.198 4.220 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.885 2.275 4.338 1.00 0.29 H new ATOM 0 HB3 GLU A 10 4.247 2.305 2.623 1.00 0.29 H new ATOM 0 HG2 GLU A 10 2.012 2.894 2.622 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.908 1.166 2.348 1.00 0.35 H new ATOM 142 N CYS A 11 4.603 0.175 1.086 1.00 0.18 N ATOM 143 CA CYS A 11 4.398 -0.314 -0.268 1.00 0.24 C ATOM 144 C CYS A 11 4.620 -1.816 -0.340 1.00 0.27 C ATOM 145 O CYS A 11 3.762 -2.529 -0.832 1.00 0.34 O ATOM 146 CB CYS A 11 5.291 0.398 -1.285 1.00 0.28 C ATOM 147 SG CYS A 11 5.111 -0.260 -2.980 1.00 0.43 S ATOM 0 H CYS A 11 5.316 0.899 1.176 1.00 0.18 H new ATOM 0 HA CYS A 11 3.363 -0.093 -0.528 1.00 0.24 H new ATOM 0 HB2 CYS A 11 5.053 1.462 -1.287 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.332 0.305 -0.974 1.00 0.28 H new ATOM 152 N MET A 12 5.753 -2.300 0.169 1.00 0.25 N ATOM 153 CA MET A 12 6.041 -3.736 0.143 1.00 0.32 C ATOM 154 C MET A 12 4.936 -4.527 0.846 1.00 0.32 C ATOM 155 O MET A 12 4.575 -5.622 0.412 1.00 0.41 O ATOM 156 CB MET A 12 7.390 -4.042 0.801 1.00 0.37 C ATOM 157 CG MET A 12 7.510 -3.502 2.212 1.00 0.45 C ATOM 158 SD MET A 12 8.218 -4.686 3.370 1.00 1.00 S ATOM 159 CE MET A 12 6.871 -5.860 3.506 1.00 0.88 C ATOM 0 H MET A 12 6.479 -1.728 0.600 1.00 0.25 H new ATOM 0 HA MET A 12 6.085 -4.040 -0.903 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.540 -5.121 0.820 1.00 0.37 H new ATOM 0 HB3 MET A 12 8.188 -3.620 0.190 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.127 -2.604 2.199 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.523 -3.205 2.565 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.077 -6.558 4.318 1.00 0.88 H new ATOM 0 HE2 MET A 12 5.943 -5.327 3.713 1.00 0.88 H new ATOM 0 HE3 MET A 12 6.772 -6.411 2.570 1.00 0.88 H new ATOM 169 N TYR A 13 4.396 -3.952 1.917 1.00 0.26 N ATOM 170 CA TYR A 13 3.335 -4.585 2.687 1.00 0.29 C ATOM 171 C TYR A 13 2.129 -4.919 1.813 1.00 0.30 C ATOM 172 O TYR A 13 1.670 -6.061 1.781 1.00 0.35 O ATOM 173 CB TYR A 13 2.920 -3.670 3.847 1.00 0.33 C ATOM 174 CG TYR A 13 1.562 -3.988 4.430 1.00 0.45 C ATOM 175 CD1 TYR A 13 1.351 -5.171 5.128 1.00 0.60 C ATOM 176 CD2 TYR A 13 0.500 -3.106 4.291 1.00 0.51 C ATOM 177 CE1 TYR A 13 0.114 -5.465 5.671 1.00 0.74 C ATOM 178 CE2 TYR A 13 -0.737 -3.392 4.833 1.00 0.65 C ATOM 179 CZ TYR A 13 -0.943 -4.570 5.482 1.00 0.75 C ATOM 180 OH TYR A 13 -2.159 -4.861 6.069 1.00 0.91 O ATOM 0 H TYR A 13 4.681 -3.039 2.272 1.00 0.26 H new ATOM 0 HA TYR A 13 3.718 -5.524 3.087 1.00 0.29 H new ATOM 0 HB2 TYR A 13 3.668 -3.741 4.637 1.00 0.33 H new ATOM 0 HB3 TYR A 13 2.921 -2.637 3.499 1.00 0.33 H new ATOM 0 HD1 TYR A 13 2.165 -5.871 5.248 1.00 0.60 H new ATOM 0 HD2 TYR A 13 0.643 -2.182 3.751 1.00 0.51 H new ATOM 0 HE1 TYR A 13 -0.034 -6.375 6.234 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -1.543 -2.679 4.742 1.00 0.65 H new ATOM 0 HH TYR A 13 -2.803 -4.153 5.856 1.00 0.91 H new ATOM 190 N PHE A 14 1.619 -3.934 1.091 1.00 0.29 N ATOM 191 CA PHE A 14 0.393 -4.138 0.337 1.00 0.34 C ATOM 192 C PHE A 14 0.653 -4.231 -1.166 1.00 0.33 C ATOM 193 O PHE A 14 -0.280 -4.311 -1.951 1.00 0.41 O ATOM 194 CB PHE A 14 -0.611 -3.018 0.627 1.00 0.39 C ATOM 195 CG PHE A 14 -0.348 -1.762 -0.140 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.717 -0.942 0.182 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.166 -1.413 -1.198 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.962 0.203 -0.541 1.00 0.33 C ATOM 199 CE2 PHE A 14 -0.929 -0.269 -1.924 1.00 0.50 C ATOM 200 CZ PHE A 14 0.136 0.541 -1.597 1.00 0.44 C ATOM 0 H PHE A 14 2.026 -3.002 1.011 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.028 -5.090 0.661 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.615 -3.373 0.393 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.593 -2.793 1.693 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.362 -1.202 1.008 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.001 -2.046 -1.458 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.798 0.837 -0.284 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -1.576 -0.007 -2.748 1.00 0.50 H new ATOM 0 HZ PHE A 14 0.326 1.440 -2.165 1.00 0.44 H new ATOM 210 N CYS A 15 1.910 -4.201 -1.571 1.00 0.30 N ATOM 211 CA CYS A 15 2.256 -4.331 -2.986 1.00 0.39 C ATOM 212 C CYS A 15 1.711 -5.651 -3.531 1.00 0.39 C ATOM 213 O CYS A 15 1.230 -5.726 -4.656 1.00 0.57 O ATOM 214 CB CYS A 15 3.777 -4.268 -3.161 1.00 0.47 C ATOM 215 SG CYS A 15 4.374 -3.756 -4.814 1.00 0.80 S ATOM 0 H CYS A 15 2.709 -4.088 -0.948 1.00 0.30 H new ATOM 0 HA CYS A 15 1.808 -3.508 -3.543 1.00 0.39 H new ATOM 0 HB2 CYS A 15 4.180 -3.576 -2.421 1.00 0.47 H new ATOM 0 HB3 CYS A 15 4.190 -5.251 -2.936 1.00 0.47 H new ATOM 220 N HIS A 16 1.755 -6.685 -2.703 1.00 0.30 N ATOM 221 CA HIS A 16 1.229 -7.991 -3.079 1.00 0.40 C ATOM 222 C HIS A 16 -0.187 -8.171 -2.550 1.00 0.44 C ATOM 223 O HIS A 16 -0.621 -9.280 -2.236 1.00 0.64 O ATOM 224 CB HIS A 16 2.120 -9.106 -2.543 1.00 0.47 C ATOM 225 CG HIS A 16 2.191 -9.201 -1.042 1.00 0.47 C ATOM 226 ND1 HIS A 16 2.690 -8.350 -0.112 1.00 0.58 N flip ATOM 227 CD2 HIS A 16 1.725 -10.292 -0.344 1.00 0.43 C flip ATOM 228 CE1 HIS A 16 2.519 -8.941 1.114 1.00 0.60 C flip ATOM 229 NE2 HIS A 16 1.936 -10.112 0.947 1.00 0.50 N flip ATOM 0 H HIS A 16 2.151 -6.645 -1.764 1.00 0.30 H new ATOM 0 HA HIS A 16 1.212 -8.044 -4.168 1.00 0.40 H new ATOM 0 HB2 HIS A 16 1.761 -10.057 -2.935 1.00 0.47 H new ATOM 0 HB3 HIS A 16 3.129 -8.962 -2.931 1.00 0.47 H new ATOM 0 HD2 HIS A 16 1.259 -11.161 -0.784 1.00 0.43 H new ATOM 0 HE1 HIS A 16 2.814 -8.516 2.062 1.00 0.60 H new ATOM 0 HE2 HIS A 16 1.690 -10.767 1.689 1.00 0.50 H new ATOM 238 N GLN A 17 -0.898 -7.072 -2.469 1.00 0.52 N ATOM 239 CA GLN A 17 -2.215 -7.046 -1.858 1.00 0.53 C ATOM 240 C GLN A 17 -3.129 -6.019 -2.531 1.00 0.59 C ATOM 241 O GLN A 17 -4.096 -6.387 -3.198 1.00 0.98 O ATOM 242 CB GLN A 17 -2.049 -6.730 -0.368 1.00 0.48 C ATOM 243 CG GLN A 17 -3.347 -6.476 0.380 1.00 0.55 C ATOM 244 CD GLN A 17 -4.318 -7.637 0.311 1.00 0.90 C ATOM 245 OE1 GLN A 17 -3.919 -8.800 0.222 1.00 1.20 O ATOM 246 NE2 GLN A 17 -5.603 -7.327 0.343 1.00 1.69 N ATOM 0 H GLN A 17 -0.584 -6.168 -2.823 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.689 -8.019 -1.985 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.528 -7.560 0.109 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.410 -5.853 -0.266 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -3.120 -6.263 1.425 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -3.826 -5.587 -0.030 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -5.891 -6.351 0.417 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -6.307 -8.064 0.293 1.00 1.69 H new ATOM 255 N ASP A 18 -2.775 -4.742 -2.370 1.00 0.51 N ATOM 256 CA ASP A 18 -3.598 -3.613 -2.797 1.00 0.66 C ATOM 257 C ASP A 18 -4.918 -3.565 -2.038 1.00 0.62 C ATOM 258 O ASP A 18 -5.733 -4.485 -2.100 1.00 0.80 O ATOM 259 CB ASP A 18 -3.840 -3.622 -4.306 1.00 0.92 C ATOM 260 CG ASP A 18 -2.638 -3.142 -5.098 1.00 1.31 C ATOM 261 OD1 ASP A 18 -2.292 -1.940 -5.002 1.00 1.56 O ATOM 262 OD2 ASP A 18 -2.034 -3.956 -5.831 1.00 1.93 O ATOM 0 H ASP A 18 -1.897 -4.462 -1.933 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.039 -2.708 -2.559 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -4.097 -4.633 -4.622 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.697 -2.989 -4.536 1.00 0.92 H new ATOM 267 N VAL A 19 -5.116 -2.482 -1.308 1.00 0.64 N ATOM 268 CA VAL A 19 -6.288 -2.322 -0.479 1.00 0.73 C ATOM 269 C VAL A 19 -7.424 -1.672 -1.250 1.00 1.06 C ATOM 270 O VAL A 19 -7.272 -0.598 -1.831 1.00 1.41 O ATOM 271 CB VAL A 19 -5.974 -1.494 0.787 1.00 0.93 C ATOM 272 CG1 VAL A 19 -5.215 -2.335 1.802 1.00 1.27 C ATOM 273 CG2 VAL A 19 -5.183 -0.237 0.439 1.00 1.27 C ATOM 0 H VAL A 19 -4.469 -1.694 -1.276 1.00 0.64 H new ATOM 0 HA VAL A 19 -6.600 -3.320 -0.172 1.00 0.73 H new ATOM 0 HB VAL A 19 -6.921 -1.186 1.229 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -5.003 -1.734 2.687 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -5.819 -3.197 2.085 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -4.278 -2.677 1.363 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -4.976 0.326 1.349 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -4.243 -0.518 -0.035 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -5.764 0.381 -0.246 1.00 1.27 H new ATOM 283 N ILE A 20 -8.550 -2.355 -1.279 1.00 1.24 N ATOM 284 CA ILE A 20 -9.762 -1.801 -1.854 1.00 1.68 C ATOM 285 C ILE A 20 -10.585 -1.124 -0.764 1.00 1.81 C ATOM 286 O ILE A 20 -10.042 -0.742 0.278 1.00 2.38 O ATOM 287 CB ILE A 20 -10.621 -2.881 -2.547 1.00 2.01 C ATOM 288 CG1 ILE A 20 -10.912 -4.035 -1.587 1.00 2.06 C ATOM 289 CG2 ILE A 20 -9.922 -3.391 -3.799 1.00 2.15 C ATOM 290 CD1 ILE A 20 -12.152 -4.824 -1.945 1.00 2.22 C ATOM 0 H ILE A 20 -8.653 -3.300 -0.909 1.00 1.24 H new ATOM 0 HA ILE A 20 -9.464 -1.074 -2.610 1.00 1.68 H new ATOM 0 HB ILE A 20 -11.570 -2.432 -2.839 1.00 2.01 H new ATOM 0 HG12 ILE A 20 -10.055 -4.708 -1.572 1.00 2.06 H new ATOM 0 HG13 ILE A 20 -11.023 -3.638 -0.578 1.00 2.06 H new ATOM 0 HG21 ILE A 20 -10.540 -4.152 -4.276 1.00 2.15 H new ATOM 0 HG22 ILE A 20 -9.766 -2.564 -4.491 1.00 2.15 H new ATOM 0 HG23 ILE A 20 -8.959 -3.824 -3.527 1.00 2.15 H new ATOM 0 HD11 ILE A 20 -12.295 -5.626 -1.220 1.00 2.22 H new ATOM 0 HD12 ILE A 20 -13.019 -4.164 -1.932 1.00 2.22 H new ATOM 0 HD13 ILE A 20 -12.036 -5.252 -2.941 1.00 2.22 H new ATOM 302 N TRP A 21 -11.892 -1.004 -1.007 1.00 1.93 N ATOM 303 CA TRP A 21 -12.813 -0.342 -0.082 1.00 2.10 C ATOM 304 C TRP A 21 -12.515 1.153 -0.035 1.00 2.32 C ATOM 305 O TRP A 21 -11.554 1.582 0.611 1.00 2.61 O ATOM 306 CB TRP A 21 -12.740 -0.937 1.334 1.00 2.03 C ATOM 307 CG TRP A 21 -12.925 -2.421 1.402 1.00 1.99 C ATOM 308 CD1 TRP A 21 -11.947 -3.362 1.539 1.00 1.89 C ATOM 309 CD2 TRP A 21 -14.164 -3.134 1.352 1.00 2.48 C ATOM 310 NE1 TRP A 21 -12.500 -4.617 1.566 1.00 2.20 N ATOM 311 CE2 TRP A 21 -13.862 -4.505 1.453 1.00 2.55 C ATOM 312 CE3 TRP A 21 -15.499 -2.746 1.226 1.00 3.11 C ATOM 313 CZ2 TRP A 21 -14.848 -5.487 1.435 1.00 3.15 C ATOM 314 CZ3 TRP A 21 -16.477 -3.721 1.208 1.00 3.70 C ATOM 315 CH2 TRP A 21 -16.146 -5.078 1.312 1.00 3.69 C ATOM 0 H TRP A 21 -12.341 -1.363 -1.850 1.00 1.93 H new ATOM 0 HA TRP A 21 -13.825 -0.506 -0.453 1.00 2.10 H new ATOM 0 HB2 TRP A 21 -11.773 -0.685 1.769 1.00 2.03 H new ATOM 0 HB3 TRP A 21 -13.501 -0.461 1.952 1.00 2.03 H new ATOM 0 HD1 TRP A 21 -10.891 -3.150 1.615 1.00 1.89 H new ATOM 0 HE1 TRP A 21 -11.982 -5.491 1.656 1.00 2.20 H new ATOM 0 HE3 TRP A 21 -15.762 -1.702 1.144 1.00 3.11 H new ATOM 0 HZ2 TRP A 21 -14.596 -6.534 1.515 1.00 3.15 H new ATOM 0 HZ3 TRP A 21 -17.513 -3.433 1.112 1.00 3.70 H new ATOM 0 HH2 TRP A 21 -16.934 -5.817 1.295 1.00 3.69 H new ATOM 326 N ASP A 22 -13.342 1.926 -0.741 1.00 2.55 N ATOM 327 CA ASP A 22 -13.175 3.379 -0.873 1.00 2.87 C ATOM 328 C ASP A 22 -12.037 3.713 -1.829 1.00 3.17 C ATOM 329 O ASP A 22 -11.205 2.860 -2.153 1.00 3.66 O ATOM 330 CB ASP A 22 -12.937 4.069 0.476 1.00 3.17 C ATOM 331 CG ASP A 22 -14.145 4.026 1.382 1.00 3.66 C ATOM 332 OD1 ASP A 22 -15.076 4.838 1.183 1.00 3.85 O ATOM 333 OD2 ASP A 22 -14.172 3.188 2.308 1.00 4.21 O ATOM 0 H ASP A 22 -14.153 1.561 -1.241 1.00 2.55 H new ATOM 0 HA ASP A 22 -14.112 3.760 -1.279 1.00 2.87 H new ATOM 0 HB2 ASP A 22 -12.096 3.592 0.979 1.00 3.17 H new ATOM 0 HB3 ASP A 22 -12.657 5.108 0.302 1.00 3.17 H new ATOM 338 N GLU A 23 -12.009 4.952 -2.296 1.00 3.52 N ATOM 339 CA GLU A 23 -10.993 5.378 -3.246 1.00 4.29 C ATOM 340 C GLU A 23 -9.702 5.820 -2.539 1.00 4.27 C ATOM 341 O GLU A 23 -8.634 5.278 -2.824 1.00 4.51 O ATOM 342 CB GLU A 23 -11.525 6.498 -4.144 1.00 5.33 C ATOM 343 CG GLU A 23 -12.750 6.108 -4.957 1.00 6.02 C ATOM 344 CD GLU A 23 -12.483 4.939 -5.882 1.00 7.01 C ATOM 345 OE1 GLU A 23 -11.922 5.155 -6.977 1.00 7.43 O ATOM 346 OE2 GLU A 23 -12.831 3.794 -5.517 1.00 7.56 O ATOM 0 H GLU A 23 -12.676 5.678 -2.034 1.00 3.52 H new ATOM 0 HA GLU A 23 -10.749 4.518 -3.870 1.00 4.29 H new ATOM 0 HB2 GLU A 23 -11.772 7.360 -3.525 1.00 5.33 H new ATOM 0 HB3 GLU A 23 -10.734 6.811 -4.825 1.00 5.33 H new ATOM 0 HG2 GLU A 23 -13.565 5.853 -4.280 1.00 6.02 H new ATOM 0 HG3 GLU A 23 -13.080 6.965 -5.545 1.00 6.02 H new ATOM 353 N PRO A 24 -9.758 6.809 -1.613 1.00 4.47 N ATOM 354 CA PRO A 24 -8.570 7.304 -0.919 1.00 4.96 C ATOM 355 C PRO A 24 -8.148 6.391 0.224 1.00 5.68 C ATOM 356 O PRO A 24 -7.217 5.582 0.029 1.00 6.11 O ATOM 357 CB PRO A 24 -8.994 8.677 -0.374 1.00 5.41 C ATOM 358 CG PRO A 24 -10.411 8.880 -0.805 1.00 5.26 C ATOM 359 CD PRO A 24 -10.953 7.524 -1.158 1.00 4.77 C ATOM 360 OXT PRO A 24 -8.751 6.487 1.315 1.00 6.13 O ATOM 0 HA PRO A 24 -7.710 7.351 -1.587 1.00 4.96 H new ATOM 0 HB2 PRO A 24 -8.910 8.707 0.712 1.00 5.41 H new ATOM 0 HB3 PRO A 24 -8.352 9.466 -0.765 1.00 5.41 H new ATOM 0 HG2 PRO A 24 -10.997 9.335 -0.007 1.00 5.26 H new ATOM 0 HG3 PRO A 24 -10.463 9.552 -1.661 1.00 5.26 H new ATOM 0 HD2 PRO A 24 -11.415 7.036 -0.299 1.00 4.77 H new ATOM 0 HD3 PRO A 24 -11.712 7.582 -1.938 1.00 4.77 H new TER 368 PRO A 24