USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 123 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 2 SER OG : rot 35:sc= 0.121 USER MOD Single : A 4 ASN : amide:sc= -0.118 K(o=-0.12,f=-3.3) USER MOD Single : A 7 ASN : amide:sc= 0.906 K(o=0.91,f=-0.089) USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.0756 (180deg=-0.379) USER MOD Single : A 12 MET CE :methyl -172:sc= -0.164 (180deg=-0.436) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.195 X(o=-0.2,f=-0.53) USER MOD Single : A 17 GLN : amide:sc= -0.156 X(o=-0.16,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 0.345 1.483 -5.815 1.00 0.70 N ATOM 14 CA SER A 2 0.983 2.648 -6.408 1.00 0.86 C ATOM 15 C SER A 2 1.730 3.429 -5.334 1.00 0.73 C ATOM 16 O SER A 2 1.159 4.289 -4.665 1.00 0.80 O ATOM 17 CB SER A 2 -0.068 3.542 -7.074 1.00 1.40 C ATOM 18 OG SER A 2 -0.842 2.815 -8.018 1.00 1.87 O ATOM 0 HA SER A 2 1.693 2.318 -7.166 1.00 0.86 H new ATOM 0 HB2 SER A 2 -0.723 3.966 -6.313 1.00 1.40 H new ATOM 0 HB3 SER A 2 0.425 4.378 -7.571 1.00 1.40 H new ATOM 0 HG SER A 2 -0.972 1.898 -7.698 1.00 1.87 H new ATOM 24 N CYS A 3 3.000 3.118 -5.149 1.00 0.74 N ATOM 25 CA CYS A 3 3.769 3.740 -4.090 1.00 0.67 C ATOM 26 C CYS A 3 4.805 4.706 -4.632 1.00 0.80 C ATOM 27 O CYS A 3 5.697 4.332 -5.396 1.00 1.00 O ATOM 28 CB CYS A 3 4.429 2.684 -3.210 1.00 0.67 C ATOM 29 SG CYS A 3 5.216 1.323 -4.124 1.00 0.99 S ATOM 0 H CYS A 3 3.516 2.444 -5.714 1.00 0.74 H new ATOM 0 HA CYS A 3 3.072 4.317 -3.482 1.00 0.67 H new ATOM 0 HB2 CYS A 3 5.180 3.168 -2.586 1.00 0.67 H new ATOM 0 HB3 CYS A 3 3.678 2.267 -2.539 1.00 0.67 H new ATOM 34 N ASN A 4 4.656 5.951 -4.229 1.00 0.96 N ATOM 35 CA ASN A 4 5.615 6.998 -4.533 1.00 1.19 C ATOM 36 C ASN A 4 5.423 8.148 -3.548 1.00 0.86 C ATOM 37 O ASN A 4 6.367 8.857 -3.205 1.00 1.09 O ATOM 38 CB ASN A 4 5.476 7.484 -5.983 1.00 1.55 C ATOM 39 CG ASN A 4 4.226 8.307 -6.248 1.00 2.17 C ATOM 40 OD1 ASN A 4 3.161 8.070 -5.669 1.00 2.57 O ATOM 41 ND2 ASN A 4 4.350 9.282 -7.134 1.00 2.93 N ATOM 0 H ASN A 4 3.860 6.269 -3.677 1.00 0.96 H new ATOM 0 HA ASN A 4 6.623 6.597 -4.430 1.00 1.19 H new ATOM 0 HB2 ASN A 4 6.351 8.081 -6.240 1.00 1.55 H new ATOM 0 HB3 ASN A 4 5.475 6.619 -6.646 1.00 1.55 H new ATOM 0 HD21 ASN A 4 3.548 9.870 -7.361 1.00 2.93 H new ATOM 0 HD22 ASN A 4 5.247 9.445 -7.590 1.00 2.93 H new ATOM 48 N ASP A 5 4.183 8.319 -3.105 1.00 0.58 N ATOM 49 CA ASP A 5 3.859 9.219 -2.009 1.00 0.70 C ATOM 50 C ASP A 5 3.961 8.474 -0.682 1.00 0.65 C ATOM 51 O ASP A 5 4.427 9.018 0.320 1.00 1.02 O ATOM 52 CB ASP A 5 2.444 9.770 -2.199 1.00 0.98 C ATOM 53 CG ASP A 5 1.926 10.519 -0.988 1.00 1.71 C ATOM 54 OD1 ASP A 5 2.245 11.718 -0.849 1.00 2.32 O ATOM 55 OD2 ASP A 5 1.222 9.903 -0.161 1.00 2.18 O ATOM 0 H ASP A 5 3.374 7.836 -3.497 1.00 0.58 H new ATOM 0 HA ASP A 5 4.565 10.049 -2.001 1.00 0.70 H new ATOM 0 HB2 ASP A 5 2.434 10.436 -3.062 1.00 0.98 H new ATOM 0 HB3 ASP A 5 1.768 8.946 -2.425 1.00 0.98 H new ATOM 60 N ILE A 6 3.537 7.211 -0.694 1.00 0.44 N ATOM 61 CA ILE A 6 3.565 6.383 0.505 1.00 0.46 C ATOM 62 C ILE A 6 4.930 5.722 0.701 1.00 0.59 C ATOM 63 O ILE A 6 5.877 5.993 -0.035 1.00 0.97 O ATOM 64 CB ILE A 6 2.479 5.290 0.478 1.00 0.45 C ATOM 65 CG1 ILE A 6 2.653 4.376 -0.741 1.00 0.52 C ATOM 66 CG2 ILE A 6 1.093 5.919 0.489 1.00 0.62 C ATOM 67 CD1 ILE A 6 1.696 3.202 -0.765 1.00 0.67 C ATOM 0 H ILE A 6 3.171 6.741 -1.522 1.00 0.44 H new ATOM 0 HA ILE A 6 3.367 7.055 1.340 1.00 0.46 H new ATOM 0 HB ILE A 6 2.586 4.678 1.373 1.00 0.45 H new ATOM 0 HG12 ILE A 6 2.514 4.965 -1.648 1.00 0.52 H new ATOM 0 HG13 ILE A 6 3.676 4.000 -0.759 1.00 0.52 H new ATOM 0 HG21 ILE A 6 0.337 5.134 0.470 1.00 0.62 H new ATOM 0 HG22 ILE A 6 0.972 6.517 1.392 1.00 0.62 H new ATOM 0 HG23 ILE A 6 0.976 6.557 -0.387 1.00 0.62 H new ATOM 0 HD11 ILE A 6 1.879 2.601 -1.656 1.00 0.67 H new ATOM 0 HD12 ILE A 6 1.849 2.589 0.123 1.00 0.67 H new ATOM 0 HD13 ILE A 6 0.670 3.569 -0.780 1.00 0.67 H new ATOM 79 N ASN A 7 5.004 4.828 1.680 1.00 0.81 N ATOM 80 CA ASN A 7 6.268 4.219 2.094 1.00 1.05 C ATOM 81 C ASN A 7 6.624 3.025 1.221 1.00 0.65 C ATOM 82 O ASN A 7 5.740 2.336 0.718 1.00 1.13 O ATOM 83 CB ASN A 7 6.168 3.731 3.538 1.00 1.87 C ATOM 84 CG ASN A 7 5.685 4.795 4.498 1.00 2.50 C ATOM 85 OD1 ASN A 7 6.482 5.479 5.138 1.00 3.28 O ATOM 86 ND2 ASN A 7 4.373 4.939 4.603 1.00 2.58 N ATOM 0 H ASN A 7 4.194 4.504 2.209 1.00 0.81 H new ATOM 0 HA ASN A 7 7.040 4.982 1.996 1.00 1.05 H new ATOM 0 HB2 ASN A 7 5.490 2.879 3.580 1.00 1.87 H new ATOM 0 HB3 ASN A 7 7.146 3.376 3.863 1.00 1.87 H new ATOM 0 HD21 ASN A 7 3.986 5.640 5.235 1.00 2.58 H new ATOM 0 HD22 ASN A 7 3.749 4.349 4.052 1.00 2.58 H new ATOM 93 N ASP A 8 7.917 2.774 1.066 1.00 0.52 N ATOM 94 CA ASP A 8 8.393 1.580 0.370 1.00 0.63 C ATOM 95 C ASP A 8 8.025 0.320 1.160 1.00 0.46 C ATOM 96 O ASP A 8 7.465 -0.628 0.608 1.00 0.41 O ATOM 97 CB ASP A 8 9.915 1.651 0.143 1.00 1.21 C ATOM 98 CG ASP A 8 10.728 1.486 1.417 1.00 1.73 C ATOM 99 OD1 ASP A 8 10.419 2.161 2.419 1.00 2.35 O ATOM 100 OD2 ASP A 8 11.691 0.686 1.414 1.00 2.26 O ATOM 0 H ASP A 8 8.659 3.382 1.413 1.00 0.52 H new ATOM 0 HA ASP A 8 7.906 1.533 -0.604 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.205 0.876 -0.566 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.162 2.609 -0.314 1.00 1.21 H new ATOM 105 N LYS A 9 8.331 0.332 2.458 1.00 0.44 N ATOM 106 CA LYS A 9 8.010 -0.774 3.357 1.00 0.39 C ATOM 107 C LYS A 9 6.515 -1.046 3.362 1.00 0.28 C ATOM 108 O LYS A 9 6.078 -2.190 3.305 1.00 0.31 O ATOM 109 CB LYS A 9 8.470 -0.447 4.778 1.00 0.55 C ATOM 110 CG LYS A 9 8.147 -1.534 5.795 1.00 1.21 C ATOM 111 CD LYS A 9 9.020 -2.766 5.605 1.00 2.14 C ATOM 112 CE LYS A 9 10.479 -2.466 5.915 1.00 2.73 C ATOM 113 NZ LYS A 9 10.670 -2.007 7.319 1.00 3.58 N ATOM 0 H LYS A 9 8.808 1.109 2.914 1.00 0.44 H new ATOM 0 HA LYS A 9 8.530 -1.663 3.001 1.00 0.39 H new ATOM 0 HB2 LYS A 9 9.547 -0.277 4.771 1.00 0.55 H new ATOM 0 HB3 LYS A 9 8.003 0.485 5.096 1.00 0.55 H new ATOM 0 HG2 LYS A 9 8.287 -1.142 6.802 1.00 1.21 H new ATOM 0 HG3 LYS A 9 7.098 -1.815 5.705 1.00 1.21 H new ATOM 0 HD2 LYS A 9 8.666 -3.568 6.253 1.00 2.14 H new ATOM 0 HD3 LYS A 9 8.930 -3.123 4.579 1.00 2.14 H new ATOM 0 HE2 LYS A 9 11.077 -3.360 5.742 1.00 2.73 H new ATOM 0 HE3 LYS A 9 10.845 -1.700 5.231 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 11.674 -2.089 7.578 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 10.371 -1.015 7.404 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 10.099 -2.596 7.958 1.00 3.58 H new ATOM 127 N GLU A 10 5.743 0.025 3.411 1.00 0.22 N ATOM 128 CA GLU A 10 4.295 -0.063 3.432 1.00 0.21 C ATOM 129 C GLU A 10 3.786 -0.582 2.094 1.00 0.18 C ATOM 130 O GLU A 10 2.886 -1.417 2.036 1.00 0.24 O ATOM 131 CB GLU A 10 3.729 1.322 3.731 1.00 0.29 C ATOM 132 CG GLU A 10 2.237 1.470 3.518 1.00 0.35 C ATOM 133 CD GLU A 10 1.780 2.872 3.837 1.00 0.70 C ATOM 134 OE1 GLU A 10 2.321 3.821 3.233 1.00 1.45 O ATOM 135 OE2 GLU A 10 0.917 3.036 4.723 1.00 0.98 O ATOM 0 H GLU A 10 6.102 0.979 3.437 1.00 0.22 H new ATOM 0 HA GLU A 10 3.970 -0.759 4.205 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.959 1.575 4.766 1.00 0.29 H new ATOM 0 HB3 GLU A 10 4.243 2.050 3.104 1.00 0.29 H new ATOM 0 HG2 GLU A 10 1.988 1.229 2.484 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.704 0.758 4.148 1.00 0.35 H new ATOM 142 N CYS A 11 4.399 -0.100 1.028 1.00 0.18 N ATOM 143 CA CYS A 11 4.064 -0.534 -0.316 1.00 0.24 C ATOM 144 C CYS A 11 4.247 -2.041 -0.470 1.00 0.27 C ATOM 145 O CYS A 11 3.298 -2.756 -0.783 1.00 0.34 O ATOM 146 CB CYS A 11 4.930 0.211 -1.328 1.00 0.28 C ATOM 147 SG CYS A 11 4.663 -0.305 -3.057 1.00 0.43 S ATOM 0 H CYS A 11 5.140 0.600 1.069 1.00 0.18 H new ATOM 0 HA CYS A 11 3.015 -0.305 -0.501 1.00 0.24 H new ATOM 0 HB2 CYS A 11 4.731 1.279 -1.244 1.00 0.28 H new ATOM 0 HB3 CYS A 11 5.979 0.061 -1.073 1.00 0.28 H new ATOM 152 N MET A 12 5.463 -2.522 -0.223 1.00 0.25 N ATOM 153 CA MET A 12 5.764 -3.946 -0.364 1.00 0.32 C ATOM 154 C MET A 12 4.945 -4.777 0.615 1.00 0.32 C ATOM 155 O MET A 12 4.691 -5.957 0.378 1.00 0.41 O ATOM 156 CB MET A 12 7.259 -4.216 -0.157 1.00 0.37 C ATOM 157 CG MET A 12 7.791 -3.731 1.182 1.00 0.45 C ATOM 158 SD MET A 12 8.646 -5.011 2.121 1.00 1.00 S ATOM 159 CE MET A 12 7.267 -6.054 2.595 1.00 0.88 C ATOM 0 H MET A 12 6.254 -1.950 0.075 1.00 0.25 H new ATOM 0 HA MET A 12 5.495 -4.239 -1.379 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.440 -5.287 -0.243 1.00 0.37 H new ATOM 0 HB3 MET A 12 7.820 -3.733 -0.957 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.474 -2.898 1.013 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.962 -3.348 1.777 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.609 -6.812 3.299 1.00 0.88 H new ATOM 0 HE2 MET A 12 6.495 -5.445 3.065 1.00 0.88 H new ATOM 0 HE3 MET A 12 6.857 -6.540 1.710 1.00 0.88 H new ATOM 169 N TYR A 13 4.534 -4.158 1.709 1.00 0.26 N ATOM 170 CA TYR A 13 3.743 -4.840 2.719 1.00 0.29 C ATOM 171 C TYR A 13 2.353 -5.179 2.195 1.00 0.30 C ATOM 172 O TYR A 13 1.844 -6.274 2.427 1.00 0.35 O ATOM 173 CB TYR A 13 3.636 -3.973 3.980 1.00 0.33 C ATOM 174 CG TYR A 13 2.555 -4.409 4.944 1.00 0.45 C ATOM 175 CD1 TYR A 13 2.731 -5.532 5.741 1.00 0.60 C ATOM 176 CD2 TYR A 13 1.366 -3.703 5.056 1.00 0.51 C ATOM 177 CE1 TYR A 13 1.752 -5.939 6.624 1.00 0.74 C ATOM 178 CE2 TYR A 13 0.381 -4.104 5.937 1.00 0.65 C ATOM 179 CZ TYR A 13 0.562 -5.194 6.712 1.00 0.75 C ATOM 180 OH TYR A 13 -0.403 -5.627 7.597 1.00 0.91 O ATOM 0 H TYR A 13 4.736 -3.181 1.921 1.00 0.26 H new ATOM 0 HA TYR A 13 4.246 -5.774 2.969 1.00 0.29 H new ATOM 0 HB2 TYR A 13 4.595 -3.985 4.498 1.00 0.33 H new ATOM 0 HB3 TYR A 13 3.447 -2.941 3.683 1.00 0.33 H new ATOM 0 HD1 TYR A 13 3.649 -6.096 5.669 1.00 0.60 H new ATOM 0 HD2 TYR A 13 1.208 -2.827 4.445 1.00 0.51 H new ATOM 0 HE1 TYR A 13 1.897 -6.816 7.238 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -0.539 -3.542 6.006 1.00 0.65 H new ATOM 0 HH TYR A 13 -1.174 -5.024 7.561 1.00 0.91 H new ATOM 190 N PHE A 14 1.742 -4.249 1.475 1.00 0.29 N ATOM 191 CA PHE A 14 0.349 -4.416 1.104 1.00 0.34 C ATOM 192 C PHE A 14 0.148 -4.537 -0.412 1.00 0.33 C ATOM 193 O PHE A 14 -0.967 -4.746 -0.863 1.00 0.41 O ATOM 194 CB PHE A 14 -0.475 -3.249 1.658 1.00 0.39 C ATOM 195 CG PHE A 14 -0.658 -2.125 0.684 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.376 -1.258 0.376 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.878 -1.959 0.068 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.186 -0.240 -0.538 1.00 0.33 C ATOM 199 CE2 PHE A 14 -2.079 -0.950 -0.841 1.00 0.50 C ATOM 200 CZ PHE A 14 -1.046 -0.084 -1.149 1.00 0.44 C ATOM 0 H PHE A 14 2.179 -3.389 1.143 1.00 0.29 H new ATOM 0 HA PHE A 14 0.007 -5.354 1.540 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.455 -3.619 1.961 1.00 0.39 H new ATOM 0 HB3 PHE A 14 0.012 -2.865 2.555 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.337 -1.378 0.853 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.689 -2.632 0.303 1.00 0.46 H new ATOM 0 HE1 PHE A 14 0.997 0.433 -0.775 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -3.042 -0.833 -1.315 1.00 0.50 H new ATOM 0 HZ PHE A 14 -1.200 0.711 -1.864 1.00 0.44 H new ATOM 210 N CYS A 15 1.208 -4.410 -1.199 1.00 0.30 N ATOM 211 CA CYS A 15 1.065 -4.462 -2.658 1.00 0.39 C ATOM 212 C CYS A 15 0.588 -5.842 -3.106 1.00 0.39 C ATOM 213 O CYS A 15 -0.307 -5.959 -3.940 1.00 0.57 O ATOM 214 CB CYS A 15 2.375 -4.096 -3.361 1.00 0.47 C ATOM 215 SG CYS A 15 2.235 -4.017 -5.179 1.00 0.80 S ATOM 0 H CYS A 15 2.162 -4.272 -0.865 1.00 0.30 H new ATOM 0 HA CYS A 15 0.314 -3.725 -2.942 1.00 0.39 H new ATOM 0 HB2 CYS A 15 2.719 -3.131 -2.990 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.137 -4.829 -3.096 1.00 0.47 H new ATOM 0 HG CYS A 15 3.388 -3.700 -5.690 1.00 0.80 H new ATOM 220 N HIS A 16 1.170 -6.888 -2.527 1.00 0.30 N ATOM 221 CA HIS A 16 0.726 -8.259 -2.787 1.00 0.40 C ATOM 222 C HIS A 16 -0.640 -8.504 -2.152 1.00 0.44 C ATOM 223 O HIS A 16 -1.274 -9.533 -2.368 1.00 0.64 O ATOM 224 CB HIS A 16 1.737 -9.281 -2.246 1.00 0.47 C ATOM 225 CG HIS A 16 1.899 -9.280 -0.750 1.00 0.47 C ATOM 226 ND1 HIS A 16 1.414 -10.286 0.061 1.00 0.58 N ATOM 227 CD2 HIS A 16 2.514 -8.402 0.078 1.00 0.43 C ATOM 228 CE1 HIS A 16 1.726 -10.024 1.318 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.395 -8.889 1.353 1.00 0.50 N ATOM 0 H HIS A 16 1.950 -6.815 -1.874 1.00 0.30 H new ATOM 0 HA HIS A 16 0.650 -8.385 -3.867 1.00 0.40 H new ATOM 0 HB2 HIS A 16 1.429 -10.277 -2.563 1.00 0.47 H new ATOM 0 HB3 HIS A 16 2.708 -9.087 -2.702 1.00 0.47 H new ATOM 0 HD2 HIS A 16 3.007 -7.487 -0.213 1.00 0.43 H new ATOM 0 HE1 HIS A 16 1.475 -10.636 2.172 1.00 0.60 H new ATOM 0 HE2 HIS A 16 2.764 -8.445 2.194 1.00 0.50 H new ATOM 238 N GLN A 17 -1.068 -7.533 -1.372 1.00 0.52 N ATOM 239 CA GLN A 17 -2.303 -7.605 -0.610 1.00 0.53 C ATOM 240 C GLN A 17 -3.244 -6.476 -1.041 1.00 0.59 C ATOM 241 O GLN A 17 -4.090 -6.038 -0.271 1.00 0.98 O ATOM 242 CB GLN A 17 -1.948 -7.484 0.883 1.00 0.48 C ATOM 243 CG GLN A 17 -3.126 -7.621 1.829 1.00 0.55 C ATOM 244 CD GLN A 17 -3.869 -8.930 1.641 1.00 0.90 C ATOM 245 OE1 GLN A 17 -3.540 -9.938 2.267 1.00 1.20 O ATOM 246 NE2 GLN A 17 -4.876 -8.926 0.780 1.00 1.69 N ATOM 0 H GLN A 17 -0.561 -6.657 -1.246 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.813 -8.551 -0.789 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.211 -8.248 1.130 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.474 -6.517 1.052 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -2.772 -7.551 2.858 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -3.814 -6.790 1.671 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -5.117 -8.070 0.281 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -5.410 -9.779 0.616 1.00 1.69 H new ATOM 255 N ASP A 18 -3.090 -6.053 -2.300 1.00 0.51 N ATOM 256 CA ASP A 18 -3.740 -4.850 -2.851 1.00 0.66 C ATOM 257 C ASP A 18 -5.133 -4.606 -2.264 1.00 0.62 C ATOM 258 O ASP A 18 -6.103 -5.285 -2.617 1.00 0.80 O ATOM 259 CB ASP A 18 -3.838 -4.972 -4.374 1.00 0.92 C ATOM 260 CG ASP A 18 -3.879 -3.624 -5.063 1.00 1.31 C ATOM 261 OD1 ASP A 18 -4.923 -2.943 -4.973 1.00 1.93 O ATOM 262 OD2 ASP A 18 -2.879 -3.235 -5.697 1.00 1.56 O ATOM 0 H ASP A 18 -2.503 -6.540 -2.977 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.122 -3.996 -2.575 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -2.985 -5.540 -4.745 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.734 -5.536 -4.633 1.00 0.92 H new ATOM 267 N VAL A 19 -5.213 -3.652 -1.341 1.00 0.64 N ATOM 268 CA VAL A 19 -6.441 -3.356 -0.645 1.00 0.73 C ATOM 269 C VAL A 19 -7.211 -2.233 -1.320 1.00 1.06 C ATOM 270 O VAL A 19 -6.633 -1.300 -1.884 1.00 1.41 O ATOM 271 CB VAL A 19 -6.190 -2.971 0.829 1.00 0.93 C ATOM 272 CG1 VAL A 19 -5.597 -4.132 1.609 1.00 1.27 C ATOM 273 CG2 VAL A 19 -5.292 -1.749 0.928 1.00 1.27 C ATOM 0 H VAL A 19 -4.424 -3.069 -1.062 1.00 0.64 H new ATOM 0 HA VAL A 19 -7.033 -4.270 -0.678 1.00 0.73 H new ATOM 0 HB VAL A 19 -7.155 -2.724 1.272 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -5.432 -3.829 2.643 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -6.285 -4.977 1.584 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -4.647 -4.424 1.161 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -5.131 -1.499 1.977 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -4.334 -1.963 0.455 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -5.766 -0.907 0.423 1.00 1.27 H new