USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 6 CYS SG : rot 110:sc= 0.647 USER MOD Set 1.2: A 9 CYS SG : rot -48:sc= 0.854 USER MOD Set 1.3: A 22 HIS : no HD1:sc= 0.0205 K(o=1.5,f=0.31) USER MOD Set 1.4: A 26 CYS SG : rot -149:sc= 0.0117 USER MOD Single : A 5 CYS SG : rot 26:sc= -0.0122 USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.155) USER MOD Single : A 10 GLN : amide:sc= -0.472 X(o=-0.47,f=-0.43) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.32! K(o=-2.3!,f=-0.65) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0958 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 4 -7.272 -1.603 -0.723 1.00 0.35 N ATOM 38 CA PHE A 4 -6.248 -1.728 -1.744 1.00 0.34 C ATOM 39 C PHE A 4 -5.079 -2.541 -1.205 1.00 0.40 C ATOM 40 O PHE A 4 -4.932 -2.685 0.003 1.00 0.69 O ATOM 41 CB PHE A 4 -5.775 -0.344 -2.199 1.00 0.43 C ATOM 42 CG PHE A 4 -6.863 0.492 -2.814 1.00 0.44 C ATOM 43 CD1 PHE A 4 -7.644 1.318 -2.023 1.00 0.47 C ATOM 44 CD2 PHE A 4 -7.101 0.455 -4.178 1.00 0.69 C ATOM 45 CE1 PHE A 4 -8.643 2.093 -2.581 1.00 0.58 C ATOM 46 CE2 PHE A 4 -8.097 1.226 -4.742 1.00 0.75 C ATOM 47 CZ PHE A 4 -8.879 2.026 -3.956 1.00 0.63 C ATOM 0 HA PHE A 4 -6.669 -2.245 -2.606 1.00 0.34 H new ATOM 0 HB2 PHE A 4 -5.359 0.188 -1.343 1.00 0.43 H new ATOM 0 HB3 PHE A 4 -4.968 -0.465 -2.922 1.00 0.43 H new ATOM 0 HD1 PHE A 4 -7.470 1.357 -0.958 1.00 0.47 H new ATOM 0 HD2 PHE A 4 -6.500 -0.185 -4.807 1.00 0.69 H new ATOM 0 HE1 PHE A 4 -9.237 2.746 -1.958 1.00 0.58 H new ATOM 0 HE2 PHE A 4 -8.260 1.197 -5.809 1.00 0.75 H new ATOM 0 HZ PHE A 4 -9.677 2.605 -4.397 1.00 0.63 H new ATOM 57 N CYS A 5 -4.259 -3.074 -2.095 1.00 0.23 N ATOM 58 CA CYS A 5 -3.126 -3.894 -1.691 1.00 0.22 C ATOM 59 C CYS A 5 -1.840 -3.391 -2.337 1.00 0.22 C ATOM 60 O CYS A 5 -1.855 -2.899 -3.469 1.00 0.25 O ATOM 61 CB CYS A 5 -3.377 -5.355 -2.081 1.00 0.25 C ATOM 62 SG CYS A 5 -2.054 -6.502 -1.617 1.00 1.61 S ATOM 0 H CYS A 5 -4.356 -2.954 -3.103 1.00 0.23 H new ATOM 0 HA CYS A 5 -3.014 -3.826 -0.609 1.00 0.22 H new ATOM 0 HB2 CYS A 5 -4.306 -5.686 -1.616 1.00 0.25 H new ATOM 0 HB3 CYS A 5 -3.524 -5.409 -3.160 1.00 0.25 H new ATOM 0 HG CYS A 5 -1.409 -6.029 -0.592 1.00 1.61 H new ATOM 68 N CYS A 6 -0.735 -3.496 -1.605 1.00 0.22 N ATOM 69 CA CYS A 6 0.570 -3.135 -2.134 1.00 0.24 C ATOM 70 C CYS A 6 1.060 -4.239 -3.060 1.00 0.30 C ATOM 71 O CYS A 6 1.317 -5.356 -2.614 1.00 0.36 O ATOM 72 CB CYS A 6 1.575 -2.913 -0.999 1.00 0.26 C ATOM 73 SG CYS A 6 3.221 -2.399 -1.555 1.00 0.37 S ATOM 0 H CYS A 6 -0.721 -3.830 -0.641 1.00 0.22 H new ATOM 0 HA CYS A 6 0.480 -2.203 -2.692 1.00 0.24 H new ATOM 0 HB2 CYS A 6 1.180 -2.156 -0.322 1.00 0.26 H new ATOM 0 HB3 CYS A 6 1.669 -3.836 -0.426 1.00 0.26 H new ATOM 0 HG CYS A 6 3.424 -1.159 -1.223 1.00 0.37 H new ATOM 78 N PRO A 7 1.215 -3.936 -4.356 1.00 0.39 N ATOM 79 CA PRO A 7 1.520 -4.945 -5.381 1.00 0.51 C ATOM 80 C PRO A 7 2.958 -5.470 -5.330 1.00 0.62 C ATOM 81 O PRO A 7 3.500 -5.901 -6.347 1.00 0.89 O ATOM 82 CB PRO A 7 1.284 -4.185 -6.690 1.00 0.60 C ATOM 83 CG PRO A 7 1.549 -2.760 -6.354 1.00 0.61 C ATOM 84 CD PRO A 7 1.102 -2.580 -4.930 1.00 0.48 C ATOM 0 HA PRO A 7 0.907 -5.837 -5.249 1.00 0.51 H new ATOM 0 HB2 PRO A 7 1.951 -4.537 -7.477 1.00 0.60 H new ATOM 0 HB3 PRO A 7 0.265 -4.324 -7.050 1.00 0.60 H new ATOM 0 HG2 PRO A 7 2.607 -2.524 -6.464 1.00 0.61 H new ATOM 0 HG3 PRO A 7 1.003 -2.094 -7.022 1.00 0.61 H new ATOM 0 HD2 PRO A 7 1.732 -1.866 -4.399 1.00 0.48 H new ATOM 0 HD3 PRO A 7 0.080 -2.205 -4.875 1.00 0.48 H new ATOM 92 N LYS A 8 3.568 -5.469 -4.152 1.00 0.50 N ATOM 93 CA LYS A 8 4.943 -5.927 -4.024 1.00 0.67 C ATOM 94 C LYS A 8 5.150 -6.705 -2.727 1.00 0.67 C ATOM 95 O LYS A 8 5.948 -7.639 -2.680 1.00 1.05 O ATOM 96 CB LYS A 8 5.905 -4.741 -4.073 1.00 0.81 C ATOM 97 CG LYS A 8 7.356 -5.151 -4.248 1.00 1.10 C ATOM 98 CD LYS A 8 8.283 -3.961 -4.121 1.00 1.30 C ATOM 99 CE LYS A 8 9.723 -4.347 -4.406 1.00 1.84 C ATOM 100 NZ LYS A 8 9.931 -4.706 -5.833 1.00 2.32 N ATOM 0 H LYS A 8 3.137 -5.160 -3.281 1.00 0.50 H new ATOM 0 HA LYS A 8 5.149 -6.594 -4.861 1.00 0.67 H new ATOM 0 HB2 LYS A 8 5.619 -4.084 -4.894 1.00 0.81 H new ATOM 0 HB3 LYS A 8 5.806 -4.164 -3.154 1.00 0.81 H new ATOM 0 HG2 LYS A 8 7.617 -5.900 -3.500 1.00 1.10 H new ATOM 0 HG3 LYS A 8 7.489 -5.616 -5.225 1.00 1.10 H new ATOM 0 HD2 LYS A 8 7.971 -3.179 -4.813 1.00 1.30 H new ATOM 0 HD3 LYS A 8 8.208 -3.545 -3.116 1.00 1.30 H new ATOM 0 HE2 LYS A 8 10.380 -3.518 -4.141 1.00 1.84 H new ATOM 0 HE3 LYS A 8 10.004 -5.190 -3.775 1.00 1.84 H new ATOM 0 HZ1 LYS A 8 10.950 -4.748 -6.035 1.00 2.32 H new ATOM 0 HZ2 LYS A 8 9.501 -5.634 -6.024 1.00 2.32 H new ATOM 0 HZ3 LYS A 8 9.487 -3.988 -6.440 1.00 2.32 H new ATOM 114 N CYS A 9 4.430 -6.320 -1.681 1.00 0.48 N ATOM 115 CA CYS A 9 4.584 -6.956 -0.378 1.00 0.43 C ATOM 116 C CYS A 9 3.221 -7.190 0.259 1.00 0.32 C ATOM 117 O CYS A 9 2.196 -6.767 -0.278 1.00 0.34 O ATOM 118 CB CYS A 9 5.450 -6.094 0.545 1.00 0.54 C ATOM 119 SG CYS A 9 4.696 -4.504 0.996 1.00 0.50 S ATOM 0 H CYS A 9 3.736 -5.573 -1.708 1.00 0.48 H new ATOM 0 HA CYS A 9 5.079 -7.917 -0.523 1.00 0.43 H new ATOM 0 HB2 CYS A 9 5.662 -6.655 1.455 1.00 0.54 H new ATOM 0 HB3 CYS A 9 6.406 -5.905 0.057 1.00 0.54 H new ATOM 0 HG CYS A 9 4.236 -3.924 -0.072 1.00 0.50 H new ATOM 124 N GLN A 10 3.212 -7.844 1.408 1.00 0.40 N ATOM 125 CA GLN A 10 1.971 -8.173 2.094 1.00 0.47 C ATOM 126 C GLN A 10 1.489 -6.991 2.928 1.00 0.45 C ATOM 127 O GLN A 10 1.813 -6.869 4.109 1.00 0.71 O ATOM 128 CB GLN A 10 2.150 -9.403 2.989 1.00 0.70 C ATOM 129 CG GLN A 10 2.224 -10.737 2.249 1.00 1.44 C ATOM 130 CD GLN A 10 3.414 -10.853 1.313 1.00 2.30 C ATOM 131 OE1 GLN A 10 4.507 -11.242 1.722 1.00 2.94 O ATOM 132 NE2 GLN A 10 3.203 -10.548 0.043 1.00 3.01 N ATOM 0 H GLN A 10 4.054 -8.160 1.889 1.00 0.40 H new ATOM 0 HA GLN A 10 1.221 -8.400 1.336 1.00 0.47 H new ATOM 0 HB2 GLN A 10 3.062 -9.278 3.573 1.00 0.70 H new ATOM 0 HB3 GLN A 10 1.321 -9.443 3.696 1.00 0.70 H new ATOM 0 HG2 GLN A 10 2.268 -11.545 2.979 1.00 1.44 H new ATOM 0 HG3 GLN A 10 1.307 -10.875 1.675 1.00 1.44 H new ATOM 0 HE21 GLN A 10 2.282 -10.229 -0.259 1.00 3.01 H new ATOM 0 HE22 GLN A 10 3.961 -10.632 -0.634 1.00 3.01 H new ATOM 141 N TYR A 11 0.738 -6.107 2.294 1.00 0.25 N ATOM 142 CA TYR A 11 0.167 -4.952 2.970 1.00 0.23 C ATOM 143 C TYR A 11 -1.067 -4.483 2.224 1.00 0.25 C ATOM 144 O TYR A 11 -1.039 -4.342 1.001 1.00 0.34 O ATOM 145 CB TYR A 11 1.186 -3.806 3.059 1.00 0.23 C ATOM 146 CG TYR A 11 0.665 -2.575 3.784 1.00 0.22 C ATOM 147 CD1 TYR A 11 -0.013 -1.577 3.096 1.00 0.18 C ATOM 148 CD2 TYR A 11 0.855 -2.409 5.156 1.00 0.31 C ATOM 149 CE1 TYR A 11 -0.487 -0.453 3.749 1.00 0.20 C ATOM 150 CE2 TYR A 11 0.385 -1.290 5.813 1.00 0.34 C ATOM 151 CZ TYR A 11 -0.295 -0.326 5.117 1.00 0.26 C ATOM 152 OH TYR A 11 -0.754 0.800 5.762 1.00 0.31 O ATOM 0 H TYR A 11 0.507 -6.168 1.302 1.00 0.25 H new ATOM 0 HA TYR A 11 -0.106 -5.247 3.983 1.00 0.23 H new ATOM 0 HB2 TYR A 11 2.079 -4.166 3.570 1.00 0.23 H new ATOM 0 HB3 TYR A 11 1.488 -3.522 2.051 1.00 0.23 H new ATOM 0 HD1 TYR A 11 -0.173 -1.680 2.033 1.00 0.18 H new ATOM 0 HD2 TYR A 11 1.380 -3.170 5.714 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -1.003 0.320 3.198 1.00 0.20 H new ATOM 0 HE2 TYR A 11 0.553 -1.175 6.874 1.00 0.34 H new ATOM 0 HH TYR A 11 -0.544 0.738 6.717 1.00 0.31 H new ATOM 162 N GLN A 12 -2.145 -4.251 2.953 1.00 0.34 N ATOM 163 CA GLN A 12 -3.355 -3.719 2.358 1.00 0.43 C ATOM 164 C GLN A 12 -3.756 -2.432 3.076 1.00 0.37 C ATOM 165 O GLN A 12 -3.480 -2.265 4.265 1.00 0.70 O ATOM 166 CB GLN A 12 -4.485 -4.766 2.386 1.00 0.70 C ATOM 167 CG GLN A 12 -5.022 -5.093 3.773 1.00 1.09 C ATOM 168 CD GLN A 12 -6.170 -4.190 4.192 1.00 1.61 C ATOM 169 OE1 GLN A 12 -6.346 -3.902 5.373 1.00 2.41 O ATOM 170 NE2 GLN A 12 -6.974 -3.755 3.231 1.00 2.14 N ATOM 0 H GLN A 12 -2.205 -4.423 3.957 1.00 0.34 H new ATOM 0 HA GLN A 12 -3.167 -3.481 1.311 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -5.309 -4.407 1.769 1.00 0.70 H new ATOM 0 HB3 GLN A 12 -4.120 -5.685 1.928 1.00 0.70 H new ATOM 0 HG2 GLN A 12 -5.357 -6.130 3.792 1.00 1.09 H new ATOM 0 HG3 GLN A 12 -4.214 -5.006 4.500 1.00 1.09 H new ATOM 0 HE21 GLN A 12 -6.796 -4.015 2.261 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -7.770 -3.160 3.462 1.00 2.14 H new ATOM 179 N ALA A 13 -4.387 -1.528 2.347 1.00 0.18 N ATOM 180 CA ALA A 13 -4.763 -0.232 2.884 1.00 0.17 C ATOM 181 C ALA A 13 -6.239 0.047 2.629 1.00 0.19 C ATOM 182 O ALA A 13 -6.735 -0.200 1.532 1.00 0.27 O ATOM 183 CB ALA A 13 -3.904 0.859 2.263 1.00 0.30 C ATOM 0 H ALA A 13 -4.652 -1.670 1.372 1.00 0.18 H new ATOM 0 HA ALA A 13 -4.598 -0.241 3.961 1.00 0.17 H new ATOM 0 HB1 ALA A 13 -4.194 1.827 2.672 1.00 0.30 H new ATOM 0 HB2 ALA A 13 -2.855 0.669 2.489 1.00 0.30 H new ATOM 0 HB3 ALA A 13 -4.047 0.864 1.182 1.00 0.30 H new ATOM 189 N PRO A 14 -6.963 0.544 3.642 1.00 0.18 N ATOM 190 CA PRO A 14 -8.379 0.900 3.502 1.00 0.22 C ATOM 191 C PRO A 14 -8.576 2.072 2.545 1.00 0.17 C ATOM 192 O PRO A 14 -9.503 2.083 1.732 1.00 0.23 O ATOM 193 CB PRO A 14 -8.804 1.292 4.923 1.00 0.33 C ATOM 194 CG PRO A 14 -7.735 0.760 5.817 1.00 0.62 C ATOM 195 CD PRO A 14 -6.473 0.781 5.008 1.00 0.24 C ATOM 0 HA PRO A 14 -8.966 0.080 3.088 1.00 0.22 H new ATOM 0 HB2 PRO A 14 -8.896 2.374 5.021 1.00 0.33 H new ATOM 0 HB3 PRO A 14 -9.775 0.865 5.175 1.00 0.33 H new ATOM 0 HG2 PRO A 14 -7.635 1.373 6.713 1.00 0.62 H new ATOM 0 HG3 PRO A 14 -7.970 -0.252 6.147 1.00 0.62 H new ATOM 0 HD2 PRO A 14 -5.953 1.736 5.092 1.00 0.24 H new ATOM 0 HD3 PRO A 14 -5.774 0.008 5.328 1.00 0.24 H new ATOM 203 N ASP A 15 -7.693 3.056 2.646 1.00 0.16 N ATOM 204 CA ASP A 15 -7.738 4.222 1.774 1.00 0.20 C ATOM 205 C ASP A 15 -6.659 4.123 0.710 1.00 0.16 C ATOM 206 O ASP A 15 -5.552 3.652 0.980 1.00 0.16 O ATOM 207 CB ASP A 15 -7.536 5.514 2.570 1.00 0.33 C ATOM 208 CG ASP A 15 -8.693 5.835 3.492 1.00 1.02 C ATOM 209 OD1 ASP A 15 -8.732 5.285 4.614 1.00 1.98 O ATOM 210 OD2 ASP A 15 -9.582 6.615 3.093 1.00 1.15 O ATOM 0 H ASP A 15 -6.933 3.070 3.327 1.00 0.16 H new ATOM 0 HA ASP A 15 -8.721 4.246 1.304 1.00 0.20 H new ATOM 0 HB2 ASP A 15 -6.623 5.431 3.159 1.00 0.33 H new ATOM 0 HB3 ASP A 15 -7.393 6.342 1.876 1.00 0.33 H new ATOM 215 N MET A 16 -6.976 4.578 -0.496 1.00 0.21 N ATOM 216 CA MET A 16 -6.007 4.593 -1.585 1.00 0.24 C ATOM 217 C MET A 16 -4.888 5.578 -1.269 1.00 0.18 C ATOM 218 O MET A 16 -3.753 5.418 -1.724 1.00 0.24 O ATOM 219 CB MET A 16 -6.683 4.968 -2.904 1.00 0.36 C ATOM 220 CG MET A 16 -5.772 4.837 -4.113 1.00 0.43 C ATOM 221 SD MET A 16 -6.613 5.243 -5.654 1.00 1.27 S ATOM 222 CE MET A 16 -5.290 4.983 -6.832 1.00 1.96 C ATOM 0 H MET A 16 -7.896 4.941 -0.745 1.00 0.21 H new ATOM 0 HA MET A 16 -5.585 3.594 -1.689 1.00 0.24 H new ATOM 0 HB2 MET A 16 -7.557 4.333 -3.048 1.00 0.36 H new ATOM 0 HB3 MET A 16 -7.042 5.995 -2.840 1.00 0.36 H new ATOM 0 HG2 MET A 16 -4.911 5.493 -3.988 1.00 0.43 H new ATOM 0 HG3 MET A 16 -5.390 3.817 -4.168 1.00 0.43 H new ATOM 0 HE1 MET A 16 -5.652 5.194 -7.838 1.00 1.96 H new ATOM 0 HE2 MET A 16 -4.459 5.649 -6.599 1.00 1.96 H new ATOM 0 HE3 MET A 16 -4.952 3.948 -6.777 1.00 1.96 H new ATOM 232 N ASP A 17 -5.222 6.592 -0.477 1.00 0.19 N ATOM 233 CA ASP A 17 -4.243 7.565 -0.012 1.00 0.29 C ATOM 234 C ASP A 17 -3.165 6.857 0.787 1.00 0.21 C ATOM 235 O ASP A 17 -1.979 6.972 0.486 1.00 0.19 O ATOM 236 CB ASP A 17 -4.902 8.627 0.871 1.00 0.49 C ATOM 237 CG ASP A 17 -6.113 9.266 0.231 1.00 1.32 C ATOM 238 OD1 ASP A 17 -5.946 10.218 -0.559 1.00 1.42 O ATOM 239 OD2 ASP A 17 -7.239 8.814 0.522 1.00 2.25 O ATOM 0 H ASP A 17 -6.171 6.761 -0.143 1.00 0.19 H new ATOM 0 HA ASP A 17 -3.807 8.054 -0.883 1.00 0.29 H new ATOM 0 HB2 ASP A 17 -5.196 8.172 1.817 1.00 0.49 H new ATOM 0 HB3 ASP A 17 -4.171 9.401 1.104 1.00 0.49 H new ATOM 244 N THR A 18 -3.601 6.108 1.796 1.00 0.20 N ATOM 245 CA THR A 18 -2.702 5.351 2.651 1.00 0.21 C ATOM 246 C THR A 18 -1.849 4.389 1.827 1.00 0.15 C ATOM 247 O THR A 18 -0.661 4.216 2.096 1.00 0.17 O ATOM 248 CB THR A 18 -3.496 4.559 3.709 1.00 0.30 C ATOM 249 OG1 THR A 18 -4.456 5.418 4.339 1.00 0.39 O ATOM 250 CG2 THR A 18 -2.569 3.971 4.762 1.00 0.40 C ATOM 0 H THR A 18 -4.586 6.011 2.041 1.00 0.20 H new ATOM 0 HA THR A 18 -2.046 6.061 3.155 1.00 0.21 H new ATOM 0 HB THR A 18 -4.009 3.739 3.206 1.00 0.30 H new ATOM 0 HG1 THR A 18 -4.959 4.910 5.009 1.00 0.39 H new ATOM 0 HG21 THR A 18 -3.156 3.418 5.495 1.00 0.40 H new ATOM 0 HG22 THR A 18 -1.857 3.298 4.285 1.00 0.40 H new ATOM 0 HG23 THR A 18 -2.029 4.775 5.262 1.00 0.40 H new ATOM 258 N LEU A 19 -2.461 3.780 0.815 1.00 0.13 N ATOM 259 CA LEU A 19 -1.745 2.883 -0.079 1.00 0.17 C ATOM 260 C LEU A 19 -0.569 3.599 -0.730 1.00 0.15 C ATOM 261 O LEU A 19 0.572 3.150 -0.627 1.00 0.19 O ATOM 262 CB LEU A 19 -2.677 2.350 -1.167 1.00 0.24 C ATOM 263 CG LEU A 19 -2.008 1.416 -2.175 1.00 0.32 C ATOM 264 CD1 LEU A 19 -1.670 0.085 -1.528 1.00 0.39 C ATOM 265 CD2 LEU A 19 -2.897 1.212 -3.387 1.00 0.41 C ATOM 0 H LEU A 19 -3.451 3.893 0.596 1.00 0.13 H new ATOM 0 HA LEU A 19 -1.372 2.048 0.515 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.503 1.820 -0.692 1.00 0.24 H new ATOM 0 HB3 LEU A 19 -3.108 3.195 -1.704 1.00 0.24 H new ATOM 0 HG LEU A 19 -1.079 1.880 -2.507 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.195 -0.566 -2.262 1.00 0.39 H new ATOM 0 HD12 LEU A 19 -0.989 0.249 -0.693 1.00 0.39 H new ATOM 0 HD13 LEU A 19 -2.584 -0.385 -1.164 1.00 0.39 H new ATOM 0 HD21 LEU A 19 -2.403 0.544 -4.093 1.00 0.41 H new ATOM 0 HD22 LEU A 19 -3.844 0.772 -3.074 1.00 0.41 H new ATOM 0 HD23 LEU A 19 -3.084 2.173 -3.867 1.00 0.41 H new ATOM 277 N GLN A 20 -0.851 4.723 -1.380 1.00 0.14 N ATOM 278 CA GLN A 20 0.179 5.478 -2.081 1.00 0.19 C ATOM 279 C GLN A 20 1.248 5.965 -1.111 1.00 0.14 C ATOM 280 O GLN A 20 2.435 5.945 -1.432 1.00 0.16 O ATOM 281 CB GLN A 20 -0.434 6.655 -2.841 1.00 0.30 C ATOM 282 CG GLN A 20 -1.404 6.225 -3.934 1.00 1.22 C ATOM 283 CD GLN A 20 -1.864 7.377 -4.804 1.00 1.62 C ATOM 284 OE1 GLN A 20 -1.241 7.689 -5.820 1.00 2.27 O ATOM 285 NE2 GLN A 20 -2.957 8.013 -4.416 1.00 2.07 N ATOM 0 H GLN A 20 -1.784 5.131 -1.436 1.00 0.14 H new ATOM 0 HA GLN A 20 0.652 4.813 -2.804 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.955 7.302 -2.136 1.00 0.30 H new ATOM 0 HB3 GLN A 20 0.365 7.247 -3.286 1.00 0.30 H new ATOM 0 HG2 GLN A 20 -0.926 5.472 -4.561 1.00 1.22 H new ATOM 0 HG3 GLN A 20 -2.273 5.753 -3.476 1.00 1.22 H new ATOM 0 HE21 GLN A 20 -3.443 7.722 -3.568 1.00 2.07 H new ATOM 0 HE22 GLN A 20 -3.314 8.795 -4.965 1.00 2.07 H new ATOM 294 N ILE A 21 0.824 6.383 0.078 1.00 0.12 N ATOM 295 CA ILE A 21 1.760 6.791 1.120 1.00 0.14 C ATOM 296 C ILE A 21 2.696 5.638 1.469 1.00 0.09 C ATOM 297 O ILE A 21 3.915 5.807 1.501 1.00 0.12 O ATOM 298 CB ILE A 21 1.031 7.267 2.397 1.00 0.21 C ATOM 299 CG1 ILE A 21 0.168 8.493 2.087 1.00 0.26 C ATOM 300 CG2 ILE A 21 2.035 7.593 3.499 1.00 0.27 C ATOM 301 CD1 ILE A 21 -0.634 8.990 3.272 1.00 0.36 C ATOM 0 H ILE A 21 -0.159 6.448 0.343 1.00 0.12 H new ATOM 0 HA ILE A 21 2.336 7.629 0.727 1.00 0.14 H new ATOM 0 HB ILE A 21 0.386 6.461 2.747 1.00 0.21 H new ATOM 0 HG12 ILE A 21 0.811 9.298 1.732 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -0.516 8.249 1.274 1.00 0.26 H new ATOM 0 HG21 ILE A 21 1.502 7.926 4.390 1.00 0.27 H new ATOM 0 HG22 ILE A 21 2.617 6.702 3.736 1.00 0.27 H new ATOM 0 HG23 ILE A 21 2.704 8.384 3.159 1.00 0.27 H new ATOM 0 HD11 ILE A 21 -1.220 9.860 2.976 1.00 0.36 H new ATOM 0 HD12 ILE A 21 -1.304 8.201 3.615 1.00 0.36 H new ATOM 0 HD13 ILE A 21 0.044 9.267 4.080 1.00 0.36 H new ATOM 313 N HIS A 22 2.121 4.457 1.697 1.00 0.09 N ATOM 314 CA HIS A 22 2.911 3.277 2.015 1.00 0.10 C ATOM 315 C HIS A 22 3.869 2.936 0.880 1.00 0.11 C ATOM 316 O HIS A 22 5.017 2.597 1.127 1.00 0.19 O ATOM 317 CB HIS A 22 2.010 2.070 2.316 1.00 0.16 C ATOM 318 CG HIS A 22 2.742 0.756 2.308 1.00 0.19 C ATOM 319 ND1 HIS A 22 3.397 0.217 3.398 1.00 0.26 N ATOM 320 CD2 HIS A 22 2.933 -0.117 1.288 1.00 0.21 C ATOM 321 CE1 HIS A 22 3.952 -0.940 3.010 1.00 0.30 C ATOM 322 NE2 HIS A 22 3.699 -1.186 1.737 1.00 0.28 N ATOM 0 H HIS A 22 1.114 4.297 1.667 1.00 0.09 H new ATOM 0 HA HIS A 22 3.493 3.508 2.907 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.543 2.210 3.291 1.00 0.16 H new ATOM 0 HB3 HIS A 22 1.207 2.034 1.580 1.00 0.16 H new ATOM 0 HD2 HIS A 22 2.550 0.000 0.285 1.00 0.21 H new ATOM 0 HE1 HIS A 22 4.530 -1.586 3.654 1.00 0.30 H new ATOM 0 HE2 HIS A 22 4.003 -1.995 1.195 1.00 0.28 H new ATOM 330 N VAL A 23 3.391 3.009 -0.359 1.00 0.11 N ATOM 331 CA VAL A 23 4.219 2.656 -1.508 1.00 0.15 C ATOM 332 C VAL A 23 5.406 3.615 -1.635 1.00 0.15 C ATOM 333 O VAL A 23 6.480 3.227 -2.089 1.00 0.21 O ATOM 334 CB VAL A 23 3.412 2.632 -2.830 1.00 0.19 C ATOM 335 CG1 VAL A 23 4.297 2.229 -4.002 1.00 0.24 C ATOM 336 CG2 VAL A 23 2.231 1.678 -2.720 1.00 0.23 C ATOM 0 H VAL A 23 2.444 3.306 -0.592 1.00 0.11 H new ATOM 0 HA VAL A 23 4.590 1.646 -1.331 1.00 0.15 H new ATOM 0 HB VAL A 23 3.037 3.639 -3.010 1.00 0.19 H new ATOM 0 HG11 VAL A 23 3.706 2.220 -4.918 1.00 0.24 H new ATOM 0 HG12 VAL A 23 5.114 2.944 -4.104 1.00 0.24 H new ATOM 0 HG13 VAL A 23 4.706 1.234 -3.824 1.00 0.24 H new ATOM 0 HG21 VAL A 23 1.677 1.675 -3.659 1.00 0.23 H new ATOM 0 HG22 VAL A 23 2.594 0.672 -2.510 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.575 2.003 -1.912 1.00 0.23 H new ATOM 346 N MET A 24 5.215 4.860 -1.205 1.00 0.13 N ATOM 347 CA MET A 24 6.306 5.834 -1.188 1.00 0.18 C ATOM 348 C MET A 24 7.345 5.441 -0.141 1.00 0.15 C ATOM 349 O MET A 24 8.547 5.634 -0.332 1.00 0.27 O ATOM 350 CB MET A 24 5.783 7.247 -0.898 1.00 0.28 C ATOM 351 CG MET A 24 4.829 7.782 -1.953 1.00 0.40 C ATOM 352 SD MET A 24 5.562 7.825 -3.601 1.00 1.24 S ATOM 353 CE MET A 24 4.208 8.515 -4.546 1.00 2.10 C ATOM 0 H MET A 24 4.322 5.217 -0.866 1.00 0.13 H new ATOM 0 HA MET A 24 6.770 5.837 -2.174 1.00 0.18 H new ATOM 0 HB2 MET A 24 5.277 7.245 0.067 1.00 0.28 H new ATOM 0 HB3 MET A 24 6.631 7.926 -0.812 1.00 0.28 H new ATOM 0 HG2 MET A 24 3.933 7.161 -1.975 1.00 0.40 H new ATOM 0 HG3 MET A 24 4.513 8.787 -1.674 1.00 0.40 H new ATOM 0 HE1 MET A 24 4.503 8.606 -5.591 1.00 2.10 H new ATOM 0 HE2 MET A 24 3.340 7.860 -4.470 1.00 2.10 H new ATOM 0 HE3 MET A 24 3.955 9.500 -4.153 1.00 2.10 H new ATOM 363 N GLU A 25 6.866 4.875 0.961 1.00 0.14 N ATOM 364 CA GLU A 25 7.737 4.383 2.023 1.00 0.22 C ATOM 365 C GLU A 25 8.265 2.994 1.672 1.00 0.19 C ATOM 366 O GLU A 25 9.205 2.492 2.288 1.00 0.39 O ATOM 367 CB GLU A 25 6.965 4.296 3.344 1.00 0.42 C ATOM 368 CG GLU A 25 6.247 5.577 3.734 1.00 1.15 C ATOM 369 CD GLU A 25 5.366 5.392 4.952 1.00 1.77 C ATOM 370 OE1 GLU A 25 4.216 4.930 4.797 1.00 2.18 O ATOM 371 OE2 GLU A 25 5.823 5.688 6.077 1.00 2.49 O ATOM 0 H GLU A 25 5.871 4.745 1.143 1.00 0.14 H new ATOM 0 HA GLU A 25 8.570 5.078 2.129 1.00 0.22 H new ATOM 0 HB2 GLU A 25 6.234 3.491 3.272 1.00 0.42 H new ATOM 0 HB3 GLU A 25 7.659 4.026 4.140 1.00 0.42 H new ATOM 0 HG2 GLU A 25 6.982 6.357 3.935 1.00 1.15 H new ATOM 0 HG3 GLU A 25 5.639 5.920 2.897 1.00 1.15 H new ATOM 378 N CYS A 26 7.647 2.384 0.674 1.00 0.18 N ATOM 379 CA CYS A 26 7.917 1.006 0.312 1.00 0.22 C ATOM 380 C CYS A 26 8.971 0.939 -0.782 1.00 0.46 C ATOM 381 O CYS A 26 8.834 1.562 -1.834 1.00 0.82 O ATOM 382 CB CYS A 26 6.618 0.336 -0.156 1.00 0.37 C ATOM 383 SG CYS A 26 6.716 -1.467 -0.396 1.00 0.49 S ATOM 0 H CYS A 26 6.941 2.834 0.091 1.00 0.18 H new ATOM 0 HA CYS A 26 8.299 0.477 1.185 1.00 0.22 H new ATOM 0 HB2 CYS A 26 5.836 0.547 0.574 1.00 0.37 H new ATOM 0 HB3 CYS A 26 6.310 0.795 -1.095 1.00 0.37 H new ATOM 0 HG CYS A 26 5.898 -1.824 -1.342 1.00 0.49 H new