USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 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+ -135:sc= 2.06 (180deg=0.844) USER MOD Single : A 2 SER OG : rot 53:sc= 0.139 USER MOD Single : A 4 ASN : amide:sc= 0.317 X(o=0.32,f=0) USER MOD Single : A 7 ASN : amide:sc= -1.73 K(o=-1.7,f=-7.5!) USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= 1.01 (180deg=0.898) USER MOD Single : A 12 MET CE :methyl -121:sc= -0.0615 (180deg=-1.02) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.37 K(o=-1.4,f=0.23) USER MOD Single : A 17 GLN : amide:sc= -4.32! K(o=-4.3!,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.548 -2.084 -6.830 1.00 1.57 N ATOM 2 CA CYS A 1 -1.170 -1.379 -5.587 1.00 1.10 C ATOM 3 C CYS A 1 -0.535 -0.039 -5.891 1.00 0.72 C ATOM 4 O CYS A 1 0.551 0.043 -6.464 1.00 0.91 O ATOM 5 CB CYS A 1 -0.227 -2.237 -4.753 1.00 1.08 C ATOM 6 SG CYS A 1 0.892 -3.299 -5.733 1.00 1.21 S ATOM 0 H1 CYS A 1 -2.505 -2.479 -6.728 1.00 1.57 H new ATOM 0 H2 CYS A 1 -1.533 -1.416 -7.627 1.00 1.57 H new ATOM 0 H3 CYS A 1 -0.873 -2.854 -7.011 1.00 1.57 H new ATOM 0 HA CYS A 1 -2.079 -1.199 -5.013 1.00 1.10 H new ATOM 0 HB2 CYS A 1 0.374 -1.585 -4.119 1.00 1.08 H new ATOM 0 HB3 CYS A 1 -0.819 -2.868 -4.090 1.00 1.08 H new ATOM 13 N SER A 2 -1.221 1.011 -5.492 1.00 0.70 N ATOM 14 CA SER A 2 -0.809 2.361 -5.818 1.00 0.86 C ATOM 15 C SER A 2 0.059 2.970 -4.724 1.00 0.73 C ATOM 16 O SER A 2 -0.418 3.741 -3.889 1.00 0.80 O ATOM 17 CB SER A 2 -2.047 3.219 -6.058 1.00 1.40 C ATOM 18 OG SER A 2 -2.986 3.033 -5.013 1.00 1.87 O ATOM 0 H SER A 2 -2.074 0.955 -4.936 1.00 0.70 H new ATOM 0 HA SER A 2 -0.203 2.326 -6.723 1.00 0.86 H new ATOM 0 HB2 SER A 2 -1.763 4.270 -6.118 1.00 1.40 H new ATOM 0 HB3 SER A 2 -2.500 2.956 -7.014 1.00 1.40 H new ATOM 0 HG SER A 2 -2.549 3.185 -4.149 1.00 1.87 H new ATOM 24 N CYS A 3 1.327 2.596 -4.709 1.00 0.74 N ATOM 25 CA CYS A 3 2.286 3.224 -3.819 1.00 0.67 C ATOM 26 C CYS A 3 3.347 3.948 -4.634 1.00 0.80 C ATOM 27 O CYS A 3 3.885 3.404 -5.600 1.00 1.00 O ATOM 28 CB CYS A 3 2.915 2.209 -2.854 1.00 0.67 C ATOM 29 SG CYS A 3 3.477 0.652 -3.612 1.00 0.99 S ATOM 0 H CYS A 3 1.715 1.862 -5.302 1.00 0.74 H new ATOM 0 HA CYS A 3 1.759 3.954 -3.204 1.00 0.67 H new ATOM 0 HB2 CYS A 3 3.765 2.681 -2.361 1.00 0.67 H new ATOM 0 HB3 CYS A 3 2.187 1.973 -2.077 1.00 0.67 H new ATOM 34 N ASN A 4 3.628 5.183 -4.244 1.00 0.96 N ATOM 35 CA ASN A 4 4.527 6.045 -5.001 1.00 1.19 C ATOM 36 C ASN A 4 5.069 7.152 -4.108 1.00 0.86 C ATOM 37 O ASN A 4 6.274 7.392 -4.058 1.00 1.09 O ATOM 38 CB ASN A 4 3.781 6.643 -6.204 1.00 1.55 C ATOM 39 CG ASN A 4 4.574 7.712 -6.938 1.00 2.17 C ATOM 40 OD1 ASN A 4 5.373 7.409 -7.824 1.00 2.57 O ATOM 41 ND2 ASN A 4 4.333 8.972 -6.600 1.00 2.93 N ATOM 0 H ASN A 4 3.244 5.613 -3.403 1.00 0.96 H new ATOM 0 HA ASN A 4 5.367 5.454 -5.365 1.00 1.19 H new ATOM 0 HB2 ASN A 4 3.532 5.843 -6.901 1.00 1.55 H new ATOM 0 HB3 ASN A 4 2.839 7.071 -5.861 1.00 1.55 H new ATOM 0 HD21 ASN A 4 4.817 9.730 -7.080 1.00 2.93 H new ATOM 0 HD22 ASN A 4 3.663 9.182 -5.860 1.00 2.93 H new ATOM 48 N ASP A 5 4.172 7.806 -3.383 1.00 0.58 N ATOM 49 CA ASP A 5 4.556 8.893 -2.491 1.00 0.70 C ATOM 50 C ASP A 5 4.761 8.399 -1.066 1.00 0.65 C ATOM 51 O ASP A 5 4.959 9.200 -0.153 1.00 1.02 O ATOM 52 CB ASP A 5 3.491 9.990 -2.497 1.00 0.98 C ATOM 53 CG ASP A 5 3.398 10.705 -3.827 1.00 1.71 C ATOM 54 OD1 ASP A 5 4.206 11.625 -4.067 1.00 2.32 O ATOM 55 OD2 ASP A 5 2.520 10.344 -4.639 1.00 2.18 O ATOM 0 H ASP A 5 3.172 7.603 -3.395 1.00 0.58 H new ATOM 0 HA ASP A 5 5.500 9.297 -2.857 1.00 0.70 H new ATOM 0 HB2 ASP A 5 2.522 9.552 -2.256 1.00 0.98 H new ATOM 0 HB3 ASP A 5 3.717 10.714 -1.714 1.00 0.98 H new ATOM 60 N ILE A 6 4.724 7.087 -0.868 1.00 0.44 N ATOM 61 CA ILE A 6 4.838 6.535 0.475 1.00 0.46 C ATOM 62 C ILE A 6 6.151 5.779 0.657 1.00 0.59 C ATOM 63 O ILE A 6 7.042 5.844 -0.190 1.00 0.97 O ATOM 64 CB ILE A 6 3.650 5.612 0.838 1.00 0.45 C ATOM 65 CG1 ILE A 6 3.621 4.367 -0.049 1.00 0.52 C ATOM 66 CG2 ILE A 6 2.338 6.376 0.726 1.00 0.62 C ATOM 67 CD1 ILE A 6 2.574 3.361 0.375 1.00 0.67 C ATOM 0 H ILE A 6 4.617 6.394 -1.609 1.00 0.44 H new ATOM 0 HA ILE A 6 4.821 7.387 1.154 1.00 0.46 H new ATOM 0 HB ILE A 6 3.781 5.283 1.869 1.00 0.45 H new ATOM 0 HG12 ILE A 6 3.432 4.667 -1.080 1.00 0.52 H new ATOM 0 HG13 ILE A 6 4.602 3.892 -0.030 1.00 0.52 H new ATOM 0 HG21 ILE A 6 1.510 5.716 0.984 1.00 0.62 H new ATOM 0 HG22 ILE A 6 2.352 7.225 1.409 1.00 0.62 H new ATOM 0 HG23 ILE A 6 2.212 6.735 -0.296 1.00 0.62 H new ATOM 0 HD11 ILE A 6 2.604 2.501 -0.294 1.00 0.67 H new ATOM 0 HD12 ILE A 6 2.775 3.035 1.395 1.00 0.67 H new ATOM 0 HD13 ILE A 6 1.587 3.822 0.329 1.00 0.67 H new ATOM 79 N ASN A 7 6.247 5.049 1.757 1.00 0.81 N ATOM 80 CA ASN A 7 7.485 4.396 2.157 1.00 1.05 C ATOM 81 C ASN A 7 7.549 2.959 1.650 1.00 0.65 C ATOM 82 O ASN A 7 6.535 2.391 1.234 1.00 1.13 O ATOM 83 CB ASN A 7 7.603 4.414 3.683 1.00 1.87 C ATOM 84 CG ASN A 7 6.520 3.593 4.363 1.00 2.50 C ATOM 85 OD1 ASN A 7 6.723 2.429 4.690 1.00 3.28 O ATOM 86 ND2 ASN A 7 5.352 4.181 4.550 1.00 2.58 N ATOM 0 H ASN A 7 5.469 4.892 2.398 1.00 0.81 H new ATOM 0 HA ASN A 7 8.317 4.944 1.714 1.00 1.05 H new ATOM 0 HB2 ASN A 7 8.581 4.029 3.973 1.00 1.87 H new ATOM 0 HB3 ASN A 7 7.548 5.444 4.036 1.00 1.87 H new ATOM 0 HD21 ASN A 7 4.584 3.665 4.979 1.00 2.58 H new ATOM 0 HD22 ASN A 7 5.218 5.151 4.266 1.00 2.58 H new ATOM 93 N ASP A 8 8.743 2.382 1.703 1.00 0.52 N ATOM 94 CA ASP A 8 8.984 1.026 1.208 1.00 0.63 C ATOM 95 C ASP A 8 8.200 -0.012 1.996 1.00 0.46 C ATOM 96 O ASP A 8 7.548 -0.878 1.407 1.00 0.41 O ATOM 97 CB ASP A 8 10.477 0.689 1.269 1.00 1.21 C ATOM 98 CG ASP A 8 11.168 0.835 -0.071 1.00 1.73 C ATOM 99 OD1 ASP A 8 11.469 1.980 -0.473 1.00 2.35 O ATOM 100 OD2 ASP A 8 11.422 -0.198 -0.728 1.00 2.26 O ATOM 0 H ASP A 8 9.571 2.836 2.088 1.00 0.52 H new ATOM 0 HA ASP A 8 8.644 0.998 0.173 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.962 1.341 1.996 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.600 -0.334 1.626 1.00 1.21 H new ATOM 105 N LYS A 9 8.261 0.089 3.321 1.00 0.44 N ATOM 106 CA LYS A 9 7.588 -0.856 4.208 1.00 0.39 C ATOM 107 C LYS A 9 6.117 -0.973 3.839 1.00 0.28 C ATOM 108 O LYS A 9 5.602 -2.073 3.660 1.00 0.31 O ATOM 109 CB LYS A 9 7.748 -0.408 5.676 1.00 0.55 C ATOM 110 CG LYS A 9 7.156 -1.361 6.720 1.00 1.21 C ATOM 111 CD LYS A 9 5.640 -1.204 6.875 1.00 2.14 C ATOM 112 CE LYS A 9 5.257 0.208 7.294 1.00 2.73 C ATOM 113 NZ LYS A 9 3.782 0.384 7.424 1.00 3.58 N ATOM 0 H LYS A 9 8.775 0.823 3.808 1.00 0.44 H new ATOM 0 HA LYS A 9 8.047 -1.838 4.092 1.00 0.39 H new ATOM 0 HB2 LYS A 9 8.810 -0.280 5.886 1.00 0.55 H new ATOM 0 HB3 LYS A 9 7.280 0.569 5.793 1.00 0.55 H new ATOM 0 HG2 LYS A 9 7.383 -2.389 6.437 1.00 1.21 H new ATOM 0 HG3 LYS A 9 7.636 -1.182 7.682 1.00 1.21 H new ATOM 0 HD2 LYS A 9 5.151 -1.448 5.932 1.00 2.14 H new ATOM 0 HD3 LYS A 9 5.275 -1.915 7.617 1.00 2.14 H new ATOM 0 HE2 LYS A 9 5.733 0.443 8.246 1.00 2.73 H new ATOM 0 HE3 LYS A 9 5.641 0.918 6.562 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 3.569 1.378 7.645 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 3.321 0.121 6.530 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 3.426 -0.224 8.189 1.00 3.58 H new ATOM 127 N GLU A 10 5.458 0.167 3.699 1.00 0.22 N ATOM 128 CA GLU A 10 4.034 0.187 3.406 1.00 0.21 C ATOM 129 C GLU A 10 3.781 -0.294 1.987 1.00 0.18 C ATOM 130 O GLU A 10 2.956 -1.176 1.758 1.00 0.24 O ATOM 131 CB GLU A 10 3.479 1.600 3.563 1.00 0.29 C ATOM 132 CG GLU A 10 1.972 1.640 3.715 1.00 0.35 C ATOM 133 CD GLU A 10 1.536 1.232 5.104 1.00 0.70 C ATOM 134 OE1 GLU A 10 1.801 0.074 5.494 1.00 1.45 O ATOM 135 OE2 GLU A 10 0.899 2.048 5.801 1.00 0.98 O ATOM 0 H GLU A 10 5.886 1.089 3.783 1.00 0.22 H new ATOM 0 HA GLU A 10 3.532 -0.478 4.109 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.937 2.068 4.434 1.00 0.29 H new ATOM 0 HB3 GLU A 10 3.765 2.194 2.695 1.00 0.29 H new ATOM 0 HG2 GLU A 10 1.612 2.647 3.502 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.515 0.976 2.981 1.00 0.35 H new ATOM 142 N CYS A 11 4.520 0.279 1.048 1.00 0.18 N ATOM 143 CA CYS A 11 4.350 -0.018 -0.364 1.00 0.24 C ATOM 144 C CYS A 11 4.469 -1.517 -0.626 1.00 0.27 C ATOM 145 O CYS A 11 3.571 -2.116 -1.211 1.00 0.34 O ATOM 146 CB CYS A 11 5.384 0.771 -1.172 1.00 0.28 C ATOM 147 SG CYS A 11 5.401 0.443 -2.976 1.00 0.43 S ATOM 0 H CYS A 11 5.252 0.961 1.244 1.00 0.18 H new ATOM 0 HA CYS A 11 3.350 0.283 -0.677 1.00 0.24 H new ATOM 0 HB2 CYS A 11 5.205 1.835 -1.016 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.374 0.553 -0.772 1.00 0.28 H new ATOM 152 N MET A 12 5.549 -2.132 -0.152 1.00 0.25 N ATOM 153 CA MET A 12 5.759 -3.558 -0.370 1.00 0.32 C ATOM 154 C MET A 12 4.713 -4.375 0.391 1.00 0.32 C ATOM 155 O MET A 12 4.268 -5.422 -0.083 1.00 0.41 O ATOM 156 CB MET A 12 7.181 -3.972 0.053 1.00 0.37 C ATOM 157 CG MET A 12 7.400 -4.045 1.560 1.00 0.45 C ATOM 158 SD MET A 12 6.904 -5.632 2.267 1.00 1.00 S ATOM 159 CE MET A 12 6.726 -5.189 3.992 1.00 0.88 C ATOM 0 H MET A 12 6.286 -1.669 0.381 1.00 0.25 H new ATOM 0 HA MET A 12 5.649 -3.761 -1.435 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.406 -4.946 -0.381 1.00 0.37 H new ATOM 0 HB3 MET A 12 7.893 -3.263 -0.370 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.453 -3.869 1.778 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.837 -3.246 2.043 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.398 -5.799 4.596 1.00 0.88 H new ATOM 0 HE2 MET A 12 6.975 -4.136 4.125 1.00 0.88 H new ATOM 0 HE3 MET A 12 5.697 -5.362 4.308 1.00 0.88 H new ATOM 169 N TYR A 13 4.309 -3.869 1.559 1.00 0.26 N ATOM 170 CA TYR A 13 3.373 -4.564 2.434 1.00 0.29 C ATOM 171 C TYR A 13 2.043 -4.816 1.742 1.00 0.30 C ATOM 172 O TYR A 13 1.568 -5.951 1.681 1.00 0.35 O ATOM 173 CB TYR A 13 3.142 -3.753 3.717 1.00 0.33 C ATOM 174 CG TYR A 13 1.961 -4.224 4.532 1.00 0.45 C ATOM 175 CD1 TYR A 13 1.994 -5.438 5.202 1.00 0.60 C ATOM 176 CD2 TYR A 13 0.804 -3.459 4.612 1.00 0.51 C ATOM 177 CE1 TYR A 13 0.908 -5.879 5.930 1.00 0.74 C ATOM 178 CE2 TYR A 13 -0.290 -3.896 5.334 1.00 0.65 C ATOM 179 CZ TYR A 13 -0.233 -5.105 5.992 1.00 0.75 C ATOM 180 OH TYR A 13 -1.324 -5.547 6.706 1.00 0.91 O ATOM 0 H TYR A 13 4.623 -2.968 1.920 1.00 0.26 H new ATOM 0 HA TYR A 13 3.813 -5.529 2.687 1.00 0.29 H new ATOM 0 HB2 TYR A 13 4.040 -3.802 4.333 1.00 0.33 H new ATOM 0 HB3 TYR A 13 2.994 -2.706 3.452 1.00 0.33 H new ATOM 0 HD1 TYR A 13 2.884 -6.048 5.153 1.00 0.60 H new ATOM 0 HD2 TYR A 13 0.759 -2.508 4.102 1.00 0.51 H new ATOM 0 HE1 TYR A 13 0.951 -6.825 6.449 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -1.185 -3.293 5.382 1.00 0.65 H new ATOM 0 HH TYR A 13 -2.043 -4.883 6.649 1.00 0.91 H new ATOM 190 N PHE A 14 1.445 -3.767 1.211 1.00 0.29 N ATOM 191 CA PHE A 14 0.115 -3.893 0.655 1.00 0.34 C ATOM 192 C PHE A 14 0.158 -4.058 -0.860 1.00 0.33 C ATOM 193 O PHE A 14 -0.880 -4.193 -1.497 1.00 0.41 O ATOM 194 CB PHE A 14 -0.752 -2.694 1.045 1.00 0.39 C ATOM 195 CG PHE A 14 -0.603 -1.511 0.139 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.512 -0.695 0.197 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.593 -1.224 -0.778 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.634 0.390 -0.644 1.00 0.33 C ATOM 199 CE2 PHE A 14 -1.481 -0.143 -1.625 1.00 0.50 C ATOM 200 CZ PHE A 14 -0.363 0.666 -1.562 1.00 0.44 C ATOM 0 H PHE A 14 1.852 -2.833 1.154 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.335 -4.793 1.074 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.797 -3.003 1.053 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.501 -2.393 2.062 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.295 -0.910 0.909 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.468 -1.855 -0.833 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.507 1.024 -0.586 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -2.265 0.071 -2.336 1.00 0.50 H new ATOM 0 HZ PHE A 14 -0.268 1.511 -2.227 1.00 0.44 H new ATOM 210 N CYS A 15 1.345 -4.045 -1.445 1.00 0.30 N ATOM 211 CA CYS A 15 1.456 -4.246 -2.881 1.00 0.39 C ATOM 212 C CYS A 15 1.188 -5.705 -3.236 1.00 0.39 C ATOM 213 O CYS A 15 0.462 -5.991 -4.184 1.00 0.57 O ATOM 214 CB CYS A 15 2.818 -3.803 -3.405 1.00 0.47 C ATOM 215 SG CYS A 15 2.749 -2.915 -5.000 1.00 0.80 S ATOM 0 H CYS A 15 2.230 -3.900 -0.959 1.00 0.30 H new ATOM 0 HA CYS A 15 0.702 -3.625 -3.365 1.00 0.39 H new ATOM 0 HB2 CYS A 15 3.289 -3.159 -2.663 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.455 -4.680 -3.517 1.00 0.47 H new ATOM 220 N HIS A 16 1.730 -6.632 -2.442 1.00 0.30 N ATOM 221 CA HIS A 16 1.458 -8.058 -2.648 1.00 0.40 C ATOM 222 C HIS A 16 0.145 -8.436 -1.971 1.00 0.44 C ATOM 223 O HIS A 16 -0.075 -9.568 -1.543 1.00 0.64 O ATOM 224 CB HIS A 16 2.603 -8.929 -2.128 1.00 0.47 C ATOM 225 CG HIS A 16 2.688 -9.081 -0.633 1.00 0.47 C ATOM 226 ND1 HIS A 16 2.445 -10.278 0.004 1.00 0.58 N ATOM 227 CD2 HIS A 16 3.006 -8.200 0.347 1.00 0.43 C ATOM 228 CE1 HIS A 16 2.608 -10.129 1.302 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.950 -8.881 1.539 1.00 0.50 N ATOM 0 H HIS A 16 2.352 -6.426 -1.660 1.00 0.30 H new ATOM 0 HA HIS A 16 1.373 -8.238 -3.720 1.00 0.40 H new ATOM 0 HB2 HIS A 16 2.508 -9.921 -2.570 1.00 0.47 H new ATOM 0 HB3 HIS A 16 3.544 -8.510 -2.485 1.00 0.47 H new ATOM 0 HD2 HIS A 16 3.257 -7.158 0.215 1.00 0.43 H new ATOM 0 HE1 HIS A 16 2.482 -10.901 2.047 1.00 0.60 H new ATOM 0 HE2 HIS A 16 3.142 -8.483 2.458 1.00 0.50 H new ATOM 238 N GLN A 17 -0.724 -7.463 -1.933 1.00 0.52 N ATOM 239 CA GLN A 17 -1.981 -7.542 -1.220 1.00 0.53 C ATOM 240 C GLN A 17 -3.082 -6.902 -2.056 1.00 0.59 C ATOM 241 O GLN A 17 -4.079 -7.542 -2.387 1.00 0.98 O ATOM 242 CB GLN A 17 -1.829 -6.818 0.122 1.00 0.48 C ATOM 243 CG GLN A 17 -3.107 -6.691 0.925 1.00 0.55 C ATOM 244 CD GLN A 17 -3.489 -7.968 1.660 1.00 0.90 C ATOM 245 OE1 GLN A 17 -4.113 -7.916 2.721 1.00 1.20 O ATOM 246 NE2 GLN A 17 -3.116 -9.116 1.112 1.00 1.69 N ATOM 0 H GLN A 17 -0.580 -6.571 -2.406 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.250 -8.582 -1.038 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.090 -7.348 0.723 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.432 -5.820 -0.063 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -2.994 -5.884 1.649 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -3.920 -6.408 0.257 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -2.600 -9.117 0.232 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -3.345 -9.998 1.570 1.00 1.69 H new ATOM 255 N ASP A 18 -2.858 -5.634 -2.401 1.00 0.51 N ATOM 256 CA ASP A 18 -3.769 -4.843 -3.220 1.00 0.66 C ATOM 257 C ASP A 18 -5.132 -4.715 -2.555 1.00 0.62 C ATOM 258 O ASP A 18 -6.070 -5.445 -2.873 1.00 0.80 O ATOM 259 CB ASP A 18 -3.903 -5.435 -4.623 1.00 0.92 C ATOM 260 CG ASP A 18 -4.465 -4.441 -5.616 1.00 1.31 C ATOM 261 OD1 ASP A 18 -3.717 -3.548 -6.067 1.00 1.56 O ATOM 262 OD2 ASP A 18 -5.668 -4.540 -5.941 1.00 1.93 O ATOM 0 H ASP A 18 -2.024 -5.122 -2.113 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.345 -3.843 -3.316 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -2.926 -5.775 -4.966 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.550 -6.312 -4.585 1.00 0.92 H new ATOM 267 N VAL A 19 -5.220 -3.796 -1.609 1.00 0.64 N ATOM 268 CA VAL A 19 -6.439 -3.577 -0.861 1.00 0.73 C ATOM 269 C VAL A 19 -7.316 -2.537 -1.533 1.00 1.06 C ATOM 270 O VAL A 19 -7.013 -2.050 -2.625 1.00 1.41 O ATOM 271 CB VAL A 19 -6.136 -3.117 0.576 1.00 0.93 C ATOM 272 CG1 VAL A 19 -5.590 -4.264 1.405 1.00 1.27 C ATOM 273 CG2 VAL A 19 -5.163 -1.947 0.573 1.00 1.27 C ATOM 0 H VAL A 19 -4.449 -3.184 -1.341 1.00 0.64 H new ATOM 0 HA VAL A 19 -6.967 -4.530 -0.831 1.00 0.73 H new ATOM 0 HB VAL A 19 -7.070 -2.784 1.029 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -5.383 -3.915 2.417 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -6.325 -5.068 1.441 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -4.669 -4.633 0.953 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -4.963 -1.638 1.599 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -4.231 -2.250 0.097 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -5.598 -1.114 0.021 1.00 1.27 H new ATOM 283 N ILE A 20 -8.402 -2.214 -0.859 1.00 1.24 N ATOM 284 CA ILE A 20 -9.343 -1.209 -1.321 1.00 1.68 C ATOM 285 C ILE A 20 -9.664 -0.231 -0.194 1.00 1.81 C ATOM 286 O ILE A 20 -8.851 -0.045 0.718 1.00 2.38 O ATOM 287 CB ILE A 20 -10.659 -1.844 -1.822 1.00 2.01 C ATOM 288 CG1 ILE A 20 -11.225 -2.802 -0.772 1.00 2.06 C ATOM 289 CG2 ILE A 20 -10.435 -2.565 -3.143 1.00 2.15 C ATOM 290 CD1 ILE A 20 -12.700 -3.081 -0.944 1.00 2.22 C ATOM 0 H ILE A 20 -8.659 -2.643 0.030 1.00 1.24 H new ATOM 0 HA ILE A 20 -8.873 -0.684 -2.152 1.00 1.68 H new ATOM 0 HB ILE A 20 -11.386 -1.048 -1.987 1.00 2.01 H new ATOM 0 HG12 ILE A 20 -10.677 -3.743 -0.818 1.00 2.06 H new ATOM 0 HG13 ILE A 20 -11.056 -2.383 0.220 1.00 2.06 H new ATOM 0 HG21 ILE A 20 -11.373 -3.006 -3.480 1.00 2.15 H new ATOM 0 HG22 ILE A 20 -10.079 -1.855 -3.889 1.00 2.15 H new ATOM 0 HG23 ILE A 20 -9.693 -3.351 -3.007 1.00 2.15 H new ATOM 0 HD11 ILE A 20 -13.034 -3.767 -0.166 1.00 2.22 H new ATOM 0 HD12 ILE A 20 -13.258 -2.148 -0.869 1.00 2.22 H new ATOM 0 HD13 ILE A 20 -12.874 -3.530 -1.922 1.00 2.22 H new ATOM 302 N TRP A 21 -10.856 0.363 -0.265 1.00 1.93 N ATOM 303 CA TRP A 21 -11.327 1.357 0.697 1.00 2.10 C ATOM 304 C TRP A 21 -10.524 2.646 0.561 1.00 2.32 C ATOM 305 O TRP A 21 -9.318 2.671 0.824 1.00 2.61 O ATOM 306 CB TRP A 21 -11.265 0.835 2.137 1.00 2.03 C ATOM 307 CG TRP A 21 -11.863 -0.524 2.325 1.00 1.99 C ATOM 308 CD1 TRP A 21 -11.181 -1.687 2.489 1.00 1.89 C ATOM 309 CD2 TRP A 21 -13.254 -0.862 2.365 1.00 2.48 C ATOM 310 NE1 TRP A 21 -12.055 -2.732 2.644 1.00 2.20 N ATOM 311 CE2 TRP A 21 -13.337 -2.251 2.570 1.00 2.55 C ATOM 312 CE3 TRP A 21 -14.435 -0.124 2.255 1.00 3.11 C ATOM 313 CZ2 TRP A 21 -14.552 -2.919 2.664 1.00 3.15 C ATOM 314 CZ3 TRP A 21 -15.643 -0.788 2.348 1.00 3.70 C ATOM 315 CH2 TRP A 21 -15.693 -2.172 2.552 1.00 3.69 C ATOM 0 H TRP A 21 -11.530 0.163 -1.004 1.00 1.93 H new ATOM 0 HA TRP A 21 -12.373 1.563 0.471 1.00 2.10 H new ATOM 0 HB2 TRP A 21 -10.223 0.808 2.457 1.00 2.03 H new ATOM 0 HB3 TRP A 21 -11.781 1.540 2.789 1.00 2.03 H new ATOM 0 HD1 TRP A 21 -10.105 -1.776 2.496 1.00 1.89 H new ATOM 0 HE1 TRP A 21 -11.794 -3.707 2.790 1.00 2.20 H new ATOM 0 HE3 TRP A 21 -14.404 0.944 2.100 1.00 3.11 H new ATOM 0 HZ2 TRP A 21 -14.594 -3.987 2.820 1.00 3.15 H new ATOM 0 HZ3 TRP A 21 -16.564 -0.230 2.262 1.00 3.70 H new ATOM 0 HH2 TRP A 21 -16.653 -2.661 2.623 1.00 3.69 H new ATOM 326 N ASP A 22 -11.217 3.708 0.151 1.00 2.55 N ATOM 327 CA ASP A 22 -10.592 4.989 -0.183 1.00 2.87 C ATOM 328 C ASP A 22 -9.799 4.852 -1.477 1.00 3.17 C ATOM 329 O ASP A 22 -8.625 4.478 -1.479 1.00 3.66 O ATOM 330 CB ASP A 22 -9.698 5.516 0.950 1.00 3.17 C ATOM 331 CG ASP A 22 -9.129 6.890 0.653 1.00 3.66 C ATOM 332 OD1 ASP A 22 -9.811 7.899 0.922 1.00 3.85 O ATOM 333 OD2 ASP A 22 -7.993 6.966 0.144 1.00 4.21 O ATOM 0 H ASP A 22 -12.231 3.705 0.041 1.00 2.55 H new ATOM 0 HA ASP A 22 -11.387 5.722 -0.320 1.00 2.87 H new ATOM 0 HB2 ASP A 22 -10.275 5.558 1.874 1.00 3.17 H new ATOM 0 HB3 ASP A 22 -8.879 4.816 1.117 1.00 3.17 H new ATOM 338 N GLU A 23 -10.476 5.131 -2.583 1.00 3.52 N ATOM 339 CA GLU A 23 -9.901 4.962 -3.909 1.00 4.29 C ATOM 340 C GLU A 23 -8.751 5.933 -4.135 1.00 4.27 C ATOM 341 O GLU A 23 -8.835 7.100 -3.751 1.00 4.51 O ATOM 342 CB GLU A 23 -10.985 5.160 -4.969 1.00 5.33 C ATOM 343 CG GLU A 23 -12.100 4.133 -4.871 1.00 6.02 C ATOM 344 CD GLU A 23 -13.251 4.426 -5.806 1.00 7.01 C ATOM 345 OE1 GLU A 23 -13.171 4.039 -6.990 1.00 7.56 O ATOM 346 OE2 GLU A 23 -14.231 5.059 -5.368 1.00 7.43 O ATOM 0 H GLU A 23 -11.435 5.479 -2.586 1.00 3.52 H new ATOM 0 HA GLU A 23 -9.502 3.951 -3.989 1.00 4.29 H new ATOM 0 HB2 GLU A 23 -11.408 6.159 -4.867 1.00 5.33 H new ATOM 0 HB3 GLU A 23 -10.533 5.105 -5.959 1.00 5.33 H new ATOM 0 HG2 GLU A 23 -11.698 3.145 -5.095 1.00 6.02 H new ATOM 0 HG3 GLU A 23 -12.470 4.102 -3.846 1.00 6.02 H new ATOM 353 N PRO A 24 -7.659 5.451 -4.752 1.00 4.47 N ATOM 354 CA PRO A 24 -6.460 6.257 -5.007 1.00 4.96 C ATOM 355 C PRO A 24 -6.733 7.403 -5.975 1.00 5.68 C ATOM 356 O PRO A 24 -6.855 8.556 -5.516 1.00 6.11 O ATOM 357 CB PRO A 24 -5.468 5.258 -5.625 1.00 5.41 C ATOM 358 CG PRO A 24 -6.023 3.907 -5.327 1.00 5.26 C ATOM 359 CD PRO A 24 -7.508 4.079 -5.255 1.00 4.77 C ATOM 360 OXT PRO A 24 -6.837 7.144 -7.190 1.00 6.13 O ATOM 0 HA PRO A 24 -6.090 6.729 -4.097 1.00 4.96 H new ATOM 0 HB2 PRO A 24 -5.372 5.414 -6.699 1.00 5.41 H new ATOM 0 HB3 PRO A 24 -4.473 5.377 -5.196 1.00 5.41 H new ATOM 0 HG2 PRO A 24 -5.750 3.193 -6.104 1.00 5.26 H new ATOM 0 HG3 PRO A 24 -5.629 3.522 -4.387 1.00 5.26 H new ATOM 0 HD2 PRO A 24 -7.976 3.953 -6.231 1.00 4.77 H new ATOM 0 HD3 PRO A 24 -7.966 3.351 -4.585 1.00 4.77 H new TER 368 PRO A 24