USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=4 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 78:sc= 1.15 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 7 ASN : amide:sc= -0.17! X(o=-0.17!,f=0.089) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -176:sc= -0.422 (180deg=-0.447) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -25:sc= 0.00729 USER MOD Single : A 16 HIS : no HD1:sc= -0.554 X(o=-0.55,f=-0.24) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 0.559 0.138 -6.079 1.00 0.70 N ATOM 14 CA SER A 2 -0.421 1.203 -5.946 1.00 0.86 C ATOM 15 C SER A 2 0.060 2.269 -4.960 1.00 0.73 C ATOM 16 O SER A 2 -0.699 3.143 -4.540 1.00 0.80 O ATOM 17 CB SER A 2 -1.746 0.597 -5.495 1.00 1.40 C ATOM 18 OG SER A 2 -1.549 -0.722 -5.002 1.00 1.87 O ATOM 0 HA SER A 2 -0.557 1.695 -6.909 1.00 0.86 H new ATOM 0 HB2 SER A 2 -2.191 1.219 -4.718 1.00 1.40 H new ATOM 0 HB3 SER A 2 -2.447 0.579 -6.330 1.00 1.40 H new ATOM 0 HG SER A 2 -1.190 -0.681 -4.091 1.00 1.87 H new ATOM 24 N CYS A 3 1.337 2.189 -4.614 1.00 0.74 N ATOM 25 CA CYS A 3 1.960 3.132 -3.704 1.00 0.67 C ATOM 26 C CYS A 3 2.767 4.165 -4.478 1.00 0.80 C ATOM 27 O CYS A 3 3.831 3.857 -5.016 1.00 1.00 O ATOM 28 CB CYS A 3 2.861 2.380 -2.728 1.00 0.67 C ATOM 29 SG CYS A 3 3.375 0.738 -3.323 1.00 0.99 S ATOM 0 H CYS A 3 1.969 1.466 -4.958 1.00 0.74 H new ATOM 0 HA CYS A 3 1.183 3.654 -3.146 1.00 0.67 H new ATOM 0 HB2 CYS A 3 3.750 2.980 -2.532 1.00 0.67 H new ATOM 0 HB3 CYS A 3 2.338 2.265 -1.779 1.00 0.67 H new ATOM 34 N ASN A 4 2.248 5.379 -4.551 1.00 0.96 N ATOM 35 CA ASN A 4 2.897 6.442 -5.308 1.00 1.19 C ATOM 36 C ASN A 4 4.028 7.084 -4.514 1.00 0.86 C ATOM 37 O ASN A 4 5.164 7.149 -4.984 1.00 1.09 O ATOM 38 CB ASN A 4 1.879 7.506 -5.733 1.00 1.55 C ATOM 39 CG ASN A 4 0.844 6.964 -6.703 1.00 2.17 C ATOM 40 OD1 ASN A 4 1.119 6.042 -7.477 1.00 2.57 O ATOM 41 ND2 ASN A 4 -0.349 7.534 -6.674 1.00 2.93 N ATOM 0 H ASN A 4 1.378 5.656 -4.096 1.00 0.96 H new ATOM 0 HA ASN A 4 3.327 5.990 -6.202 1.00 1.19 H new ATOM 0 HB2 ASN A 4 1.375 7.896 -4.849 1.00 1.55 H new ATOM 0 HB3 ASN A 4 2.403 8.342 -6.196 1.00 1.55 H new ATOM 0 HD21 ASN A 4 -1.082 7.214 -7.307 1.00 2.93 H new ATOM 0 HD22 ASN A 4 -0.536 8.293 -6.019 1.00 2.93 H new ATOM 48 N ASP A 5 3.725 7.548 -3.304 1.00 0.58 N ATOM 49 CA ASP A 5 4.710 8.282 -2.504 1.00 0.70 C ATOM 50 C ASP A 5 4.858 7.724 -1.097 1.00 0.65 C ATOM 51 O ASP A 5 5.754 8.136 -0.359 1.00 1.02 O ATOM 52 CB ASP A 5 4.334 9.761 -2.412 1.00 0.98 C ATOM 53 CG ASP A 5 4.798 10.563 -3.607 1.00 1.71 C ATOM 54 OD1 ASP A 5 4.185 10.431 -4.690 1.00 2.18 O ATOM 55 OD2 ASP A 5 5.777 11.326 -3.471 1.00 2.32 O ATOM 0 H ASP A 5 2.816 7.432 -2.857 1.00 0.58 H new ATOM 0 HA ASP A 5 5.665 8.166 -3.016 1.00 0.70 H new ATOM 0 HB2 ASP A 5 3.252 9.850 -2.319 1.00 0.98 H new ATOM 0 HB3 ASP A 5 4.767 10.185 -1.506 1.00 0.98 H new ATOM 60 N ILE A 6 3.994 6.793 -0.716 1.00 0.44 N ATOM 61 CA ILE A 6 4.023 6.274 0.645 1.00 0.46 C ATOM 62 C ILE A 6 5.265 5.423 0.905 1.00 0.59 C ATOM 63 O ILE A 6 6.055 5.147 -0.002 1.00 0.97 O ATOM 64 CB ILE A 6 2.749 5.481 1.012 1.00 0.45 C ATOM 65 CG1 ILE A 6 2.458 4.385 -0.014 1.00 0.52 C ATOM 66 CG2 ILE A 6 1.558 6.420 1.142 1.00 0.62 C ATOM 67 CD1 ILE A 6 1.219 3.576 0.311 1.00 0.67 C ATOM 0 H ILE A 6 3.277 6.388 -1.317 1.00 0.44 H new ATOM 0 HA ILE A 6 4.062 7.151 1.291 1.00 0.46 H new ATOM 0 HB ILE A 6 2.922 4.998 1.974 1.00 0.45 H new ATOM 0 HG12 ILE A 6 2.339 4.840 -0.998 1.00 0.52 H new ATOM 0 HG13 ILE A 6 3.316 3.715 -0.074 1.00 0.52 H new ATOM 0 HG21 ILE A 6 0.668 5.846 1.401 1.00 0.62 H new ATOM 0 HG22 ILE A 6 1.757 7.153 1.923 1.00 0.62 H new ATOM 0 HG23 ILE A 6 1.395 6.934 0.195 1.00 0.62 H new ATOM 0 HD11 ILE A 6 1.069 2.816 -0.456 1.00 0.67 H new ATOM 0 HD12 ILE A 6 1.343 3.094 1.281 1.00 0.67 H new ATOM 0 HD13 ILE A 6 0.352 4.235 0.342 1.00 0.67 H new ATOM 79 N ASN A 7 5.406 5.015 2.158 1.00 0.81 N ATOM 80 CA ASN A 7 6.619 4.373 2.673 1.00 1.05 C ATOM 81 C ASN A 7 6.979 3.107 1.909 1.00 0.65 C ATOM 82 O ASN A 7 6.110 2.443 1.352 1.00 1.13 O ATOM 83 CB ASN A 7 6.422 4.019 4.144 1.00 1.87 C ATOM 84 CG ASN A 7 5.848 5.170 4.936 1.00 2.50 C ATOM 85 OD1 ASN A 7 6.580 5.988 5.485 1.00 3.28 O ATOM 86 ND2 ASN A 7 4.526 5.241 4.996 1.00 2.58 N ATOM 0 H ASN A 7 4.673 5.120 2.860 1.00 0.81 H new ATOM 0 HA ASN A 7 7.436 5.083 2.547 1.00 1.05 H new ATOM 0 HB2 ASN A 7 5.757 3.159 4.223 1.00 1.87 H new ATOM 0 HB3 ASN A 7 7.378 3.724 4.576 1.00 1.87 H new ATOM 0 HD21 ASN A 7 4.079 5.998 5.514 1.00 2.58 H new ATOM 0 HD22 ASN A 7 3.956 4.539 4.524 1.00 2.58 H new ATOM 93 N ASP A 8 8.265 2.771 1.918 1.00 0.52 N ATOM 94 CA ASP A 8 8.767 1.576 1.238 1.00 0.63 C ATOM 95 C ASP A 8 8.174 0.306 1.834 1.00 0.46 C ATOM 96 O ASP A 8 7.532 -0.477 1.130 1.00 0.41 O ATOM 97 CB ASP A 8 10.295 1.515 1.322 1.00 1.21 C ATOM 98 CG ASP A 8 10.859 0.221 0.765 1.00 1.73 C ATOM 99 OD1 ASP A 8 10.930 0.078 -0.475 1.00 2.35 O ATOM 100 OD2 ASP A 8 11.213 -0.668 1.564 1.00 2.26 O ATOM 0 H ASP A 8 8.987 3.314 2.393 1.00 0.52 H new ATOM 0 HA ASP A 8 8.463 1.642 0.193 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.719 2.357 0.775 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.603 1.623 2.362 1.00 1.21 H new ATOM 105 N LYS A 9 8.386 0.107 3.133 1.00 0.44 N ATOM 106 CA LYS A 9 7.898 -1.090 3.813 1.00 0.39 C ATOM 107 C LYS A 9 6.385 -1.199 3.727 1.00 0.28 C ATOM 108 O LYS A 9 5.835 -2.295 3.699 1.00 0.31 O ATOM 109 CB LYS A 9 8.353 -1.120 5.272 1.00 0.55 C ATOM 110 CG LYS A 9 9.841 -1.377 5.428 1.00 1.21 C ATOM 111 CD LYS A 9 10.246 -2.669 4.738 1.00 2.14 C ATOM 112 CE LYS A 9 11.725 -2.953 4.902 1.00 2.73 C ATOM 113 NZ LYS A 9 12.144 -4.136 4.106 1.00 3.58 N ATOM 0 H LYS A 9 8.891 0.758 3.734 1.00 0.44 H new ATOM 0 HA LYS A 9 8.328 -1.951 3.302 1.00 0.39 H new ATOM 0 HB2 LYS A 9 8.103 -0.169 5.744 1.00 0.55 H new ATOM 0 HB3 LYS A 9 7.799 -1.894 5.803 1.00 0.55 H new ATOM 0 HG2 LYS A 9 10.404 -0.544 5.007 1.00 1.21 H new ATOM 0 HG3 LYS A 9 10.095 -1.431 6.487 1.00 1.21 H new ATOM 0 HD2 LYS A 9 9.669 -3.497 5.149 1.00 2.14 H new ATOM 0 HD3 LYS A 9 10.003 -2.607 3.677 1.00 2.14 H new ATOM 0 HE2 LYS A 9 12.301 -2.081 4.591 1.00 2.73 H new ATOM 0 HE3 LYS A 9 11.949 -3.124 5.955 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 13.162 -4.302 4.241 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 11.612 -4.972 4.420 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 11.952 -3.962 3.099 1.00 3.58 H new ATOM 127 N GLU A 10 5.726 -0.057 3.681 1.00 0.22 N ATOM 128 CA GLU A 10 4.282 -0.006 3.517 1.00 0.21 C ATOM 129 C GLU A 10 3.900 -0.355 2.082 1.00 0.18 C ATOM 130 O GLU A 10 2.996 -1.154 1.842 1.00 0.24 O ATOM 131 CB GLU A 10 3.791 1.391 3.885 1.00 0.29 C ATOM 132 CG GLU A 10 2.328 1.646 3.580 1.00 0.35 C ATOM 133 CD GLU A 10 1.860 2.955 4.173 1.00 0.70 C ATOM 134 OE1 GLU A 10 2.347 4.016 3.734 1.00 1.45 O ATOM 135 OE2 GLU A 10 0.983 2.928 5.062 1.00 0.98 O ATOM 0 H GLU A 10 6.171 0.858 3.756 1.00 0.22 H new ATOM 0 HA GLU A 10 3.810 -0.736 4.175 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.960 1.553 4.950 1.00 0.29 H new ATOM 0 HB3 GLU A 10 4.393 2.126 3.351 1.00 0.29 H new ATOM 0 HG2 GLU A 10 2.177 1.659 2.501 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.725 0.829 3.976 1.00 0.35 H new ATOM 142 N CYS A 11 4.621 0.235 1.143 1.00 0.18 N ATOM 143 CA CYS A 11 4.411 0.008 -0.279 1.00 0.24 C ATOM 144 C CYS A 11 4.516 -1.478 -0.614 1.00 0.27 C ATOM 145 O CYS A 11 3.610 -2.052 -1.220 1.00 0.34 O ATOM 146 CB CYS A 11 5.437 0.828 -1.073 1.00 0.28 C ATOM 147 SG CYS A 11 5.353 0.646 -2.886 1.00 0.43 S ATOM 0 H CYS A 11 5.375 0.891 1.347 1.00 0.18 H new ATOM 0 HA CYS A 11 3.406 0.330 -0.553 1.00 0.24 H new ATOM 0 HB2 CYS A 11 5.305 1.881 -0.824 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.436 0.545 -0.743 1.00 0.28 H new ATOM 152 N MET A 12 5.605 -2.111 -0.188 1.00 0.25 N ATOM 153 CA MET A 12 5.797 -3.535 -0.436 1.00 0.32 C ATOM 154 C MET A 12 4.802 -4.370 0.372 1.00 0.32 C ATOM 155 O MET A 12 4.363 -5.430 -0.081 1.00 0.41 O ATOM 156 CB MET A 12 7.233 -3.967 -0.110 1.00 0.37 C ATOM 157 CG MET A 12 7.689 -3.615 1.297 1.00 0.45 C ATOM 158 SD MET A 12 8.422 -5.013 2.169 1.00 1.00 S ATOM 159 CE MET A 12 7.000 -6.094 2.295 1.00 0.88 C ATOM 0 H MET A 12 6.363 -1.663 0.327 1.00 0.25 H new ATOM 0 HA MET A 12 5.618 -3.709 -1.497 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.315 -5.045 -0.247 1.00 0.37 H new ATOM 0 HB3 MET A 12 7.911 -3.502 -0.826 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.416 -2.804 1.246 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.837 -3.244 1.867 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.266 -6.978 2.874 1.00 0.88 H new ATOM 0 HE2 MET A 12 6.185 -5.567 2.791 1.00 0.88 H new ATOM 0 HE3 MET A 12 6.683 -6.396 1.297 1.00 0.88 H new ATOM 169 N TYR A 13 4.440 -3.878 1.556 1.00 0.26 N ATOM 170 CA TYR A 13 3.516 -4.582 2.444 1.00 0.29 C ATOM 171 C TYR A 13 2.196 -4.862 1.751 1.00 0.30 C ATOM 172 O TYR A 13 1.695 -5.984 1.775 1.00 0.35 O ATOM 173 CB TYR A 13 3.270 -3.764 3.718 1.00 0.33 C ATOM 174 CG TYR A 13 2.086 -4.226 4.542 1.00 0.45 C ATOM 175 CD1 TYR A 13 2.168 -5.378 5.316 1.00 0.60 C ATOM 176 CD2 TYR A 13 0.891 -3.519 4.542 1.00 0.51 C ATOM 177 CE1 TYR A 13 1.094 -5.810 6.067 1.00 0.74 C ATOM 178 CE2 TYR A 13 -0.189 -3.946 5.292 1.00 0.65 C ATOM 179 CZ TYR A 13 -0.095 -5.059 6.054 1.00 0.75 C ATOM 180 OH TYR A 13 -1.155 -5.523 6.801 1.00 0.91 O ATOM 0 H TYR A 13 4.775 -2.988 1.924 1.00 0.26 H new ATOM 0 HA TYR A 13 3.973 -5.534 2.712 1.00 0.29 H new ATOM 0 HB2 TYR A 13 4.166 -3.803 4.338 1.00 0.33 H new ATOM 0 HB3 TYR A 13 3.119 -2.721 3.441 1.00 0.33 H new ATOM 0 HD1 TYR A 13 3.088 -5.944 5.330 1.00 0.60 H new ATOM 0 HD2 TYR A 13 0.804 -2.622 3.947 1.00 0.51 H new ATOM 0 HE1 TYR A 13 1.165 -6.712 6.656 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -1.113 -3.387 5.269 1.00 0.65 H new ATOM 0 HH TYR A 13 -1.915 -4.911 6.706 1.00 0.91 H new ATOM 190 N PHE A 14 1.632 -3.849 1.124 1.00 0.29 N ATOM 191 CA PHE A 14 0.330 -4.003 0.520 1.00 0.34 C ATOM 192 C PHE A 14 0.438 -4.192 -0.993 1.00 0.33 C ATOM 193 O PHE A 14 -0.567 -4.359 -1.662 1.00 0.41 O ATOM 194 CB PHE A 14 -0.566 -2.803 0.855 1.00 0.39 C ATOM 195 CG PHE A 14 -0.435 -1.662 -0.103 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.666 -0.826 -0.074 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.417 -1.444 -1.048 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.784 0.207 -0.978 1.00 0.33 C ATOM 199 CE2 PHE A 14 -1.311 -0.413 -1.951 1.00 0.50 C ATOM 200 CZ PHE A 14 -0.207 0.415 -1.922 1.00 0.44 C ATOM 0 H PHE A 14 2.050 -2.924 1.022 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.127 -4.902 0.935 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.605 -3.132 0.873 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.325 -2.451 1.858 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.439 -0.984 0.663 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.280 -2.092 -1.078 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.649 0.854 -0.950 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -2.090 -0.251 -2.682 1.00 0.50 H new ATOM 0 HZ PHE A 14 -0.117 1.223 -2.633 1.00 0.44 H new ATOM 210 N CYS A 15 1.648 -4.172 -1.539 1.00 0.30 N ATOM 211 CA CYS A 15 1.823 -4.364 -2.979 1.00 0.39 C ATOM 212 C CYS A 15 1.278 -5.721 -3.423 1.00 0.39 C ATOM 213 O CYS A 15 0.738 -5.854 -4.520 1.00 0.57 O ATOM 214 CB CYS A 15 3.294 -4.239 -3.382 1.00 0.47 C ATOM 215 SG CYS A 15 3.576 -4.388 -5.179 1.00 0.80 S ATOM 0 H CYS A 15 2.513 -4.027 -1.018 1.00 0.30 H new ATOM 0 HA CYS A 15 1.258 -3.578 -3.480 1.00 0.39 H new ATOM 0 HB2 CYS A 15 3.674 -3.276 -3.042 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.869 -5.009 -2.868 1.00 0.47 H new ATOM 0 HG CYS A 15 2.608 -5.070 -5.715 1.00 0.80 H new ATOM 220 N HIS A 16 1.402 -6.721 -2.556 1.00 0.30 N ATOM 221 CA HIS A 16 0.892 -8.063 -2.849 1.00 0.40 C ATOM 222 C HIS A 16 -0.490 -8.256 -2.239 1.00 0.44 C ATOM 223 O HIS A 16 -0.893 -9.366 -1.897 1.00 0.64 O ATOM 224 CB HIS A 16 1.835 -9.130 -2.304 1.00 0.47 C ATOM 225 CG HIS A 16 1.957 -9.160 -0.806 1.00 0.47 C ATOM 226 ND1 HIS A 16 1.461 -10.187 -0.034 1.00 0.58 N ATOM 227 CD2 HIS A 16 2.536 -8.295 0.058 1.00 0.43 C ATOM 228 CE1 HIS A 16 1.729 -9.952 1.236 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.380 -8.813 1.318 1.00 0.50 N ATOM 0 H HIS A 16 1.850 -6.631 -1.644 1.00 0.30 H new ATOM 0 HA HIS A 16 0.825 -8.164 -3.932 1.00 0.40 H new ATOM 0 HB2 HIS A 16 1.492 -10.107 -2.646 1.00 0.47 H new ATOM 0 HB3 HIS A 16 2.825 -8.972 -2.732 1.00 0.47 H new ATOM 0 HD2 HIS A 16 3.029 -7.369 -0.197 1.00 0.43 H new ATOM 0 HE1 HIS A 16 1.459 -10.587 2.067 1.00 0.60 H new ATOM 0 HE2 HIS A 16 2.715 -8.384 2.180 1.00 0.50 H new ATOM 238 N GLN A 17 -1.208 -7.170 -2.141 1.00 0.52 N ATOM 239 CA GLN A 17 -2.461 -7.132 -1.405 1.00 0.53 C ATOM 240 C GLN A 17 -3.441 -6.154 -2.056 1.00 0.59 C ATOM 241 O GLN A 17 -4.607 -6.479 -2.288 1.00 0.98 O ATOM 242 CB GLN A 17 -2.161 -6.707 0.036 1.00 0.48 C ATOM 243 CG GLN A 17 -3.378 -6.619 0.927 1.00 0.55 C ATOM 244 CD GLN A 17 -3.971 -7.977 1.249 1.00 0.90 C ATOM 245 OE1 GLN A 17 -3.259 -8.977 1.334 1.00 1.20 O ATOM 246 NE2 GLN A 17 -5.281 -8.025 1.409 1.00 1.69 N ATOM 0 H GLN A 17 -0.948 -6.280 -2.567 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.923 -8.119 -1.415 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.457 -7.416 0.472 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.666 -5.736 0.020 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -3.107 -6.117 1.856 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -4.135 -6.003 0.441 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -5.836 -7.173 1.331 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -5.738 -8.914 1.611 1.00 1.69 H new ATOM 255 N ASP A 18 -2.936 -4.960 -2.343 1.00 0.51 N ATOM 256 CA ASP A 18 -3.713 -3.867 -2.919 1.00 0.66 C ATOM 257 C ASP A 18 -4.883 -3.509 -2.011 1.00 0.62 C ATOM 258 O ASP A 18 -6.025 -3.377 -2.446 1.00 0.80 O ATOM 259 CB ASP A 18 -4.189 -4.219 -4.329 1.00 0.92 C ATOM 260 CG ASP A 18 -4.698 -3.008 -5.088 1.00 1.31 C ATOM 261 OD1 ASP A 18 -3.929 -2.041 -5.257 1.00 1.56 O ATOM 262 OD2 ASP A 18 -5.882 -3.011 -5.496 1.00 1.93 O ATOM 0 H ASP A 18 -1.958 -4.719 -2.179 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.069 -2.991 -3.000 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -3.368 -4.673 -4.884 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.982 -4.964 -4.266 1.00 0.92 H new ATOM 267 N VAL A 19 -4.585 -3.364 -0.732 1.00 0.64 N ATOM 268 CA VAL A 19 -5.582 -2.951 0.232 1.00 0.73 C ATOM 269 C VAL A 19 -5.624 -1.431 0.312 1.00 1.06 C ATOM 270 O VAL A 19 -4.678 -0.783 0.760 1.00 1.41 O ATOM 271 CB VAL A 19 -5.324 -3.571 1.629 1.00 0.93 C ATOM 272 CG1 VAL A 19 -3.901 -3.309 2.098 1.00 1.27 C ATOM 273 CG2 VAL A 19 -6.326 -3.050 2.647 1.00 1.27 C ATOM 0 H VAL A 19 -3.658 -3.527 -0.339 1.00 0.64 H new ATOM 0 HA VAL A 19 -6.552 -3.317 -0.105 1.00 0.73 H new ATOM 0 HB VAL A 19 -5.454 -4.649 1.539 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -3.753 -3.757 3.081 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -3.198 -3.748 1.390 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -3.730 -2.234 2.160 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -6.124 -3.500 3.619 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -6.237 -1.966 2.723 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -7.336 -3.310 2.330 1.00 1.27 H new