USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 267 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 7 CYS SG : rot 62:sc= -0.692! USER MOD Set 1.2: A 10 CYS SG : rot -138:sc= 1.04 USER MOD Set 1.3: A 55 CYS SG : rot -67:sc= -0.599 USER MOD Set 1.4: A 58 CYS SG : rot 12:sc= -1.79! USER MOD Single : A 4 HIS : no HE2:sc= 0.00824 X(o=0.0082,f=-0.22) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.02 X(o=-0.02,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -161:sc= -0.0765 (180deg=-0.421) USER MOD Single : A 33 THR OG1 : rot 29:sc= 0.0185 USER MOD Single : A 34 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.077) USER MOD Single : A 38 ASN : amide:sc=-0.000232 X(o=-0.00023,f=0) USER MOD Single : A 40 MET CE :methyl 167:sc= -0.117 (180deg=-0.476) USER MOD Single : A 50 HIS : no HD1:sc= -0.397 X(o=-0.4,f=-0.0048) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 59 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.659 3.645 -6.220 1.00 0.00 N ATOM 59 CA LEU A 3 -3.273 2.382 -5.608 1.00 0.00 C ATOM 60 C LEU A 3 -2.590 2.670 -4.291 1.00 0.00 C ATOM 61 O LEU A 3 -2.062 3.762 -4.085 1.00 0.00 O ATOM 62 CB LEU A 3 -2.320 1.586 -6.506 1.00 0.00 C ATOM 63 CG LEU A 3 -2.922 1.036 -7.791 1.00 0.00 C ATOM 64 CD1 LEU A 3 -3.054 2.140 -8.800 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.075 -0.100 -8.339 1.00 0.00 C ATOM 0 HA LEU A 3 -4.171 1.783 -5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.478 2.227 -6.767 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.919 0.752 -5.929 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.913 0.636 -7.575 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.485 1.743 -9.719 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.702 2.921 -8.402 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.070 2.559 -9.012 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.524 -0.478 -9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.070 0.265 -8.550 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.023 -0.903 -7.603 1.00 0.00 H new ATOM 77 N HIS A 4 -2.613 1.711 -3.393 1.00 0.00 N ATOM 78 CA HIS A 4 -1.956 1.892 -2.117 1.00 0.00 C ATOM 79 C HIS A 4 -0.516 1.457 -2.228 1.00 0.00 C ATOM 80 O HIS A 4 -0.217 0.303 -2.539 1.00 0.00 O ATOM 81 CB HIS A 4 -2.644 1.108 -1.005 1.00 0.00 C ATOM 82 CG HIS A 4 -4.029 1.575 -0.697 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.154 0.841 -0.996 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.469 2.711 -0.111 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.227 1.505 -0.610 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.838 2.640 -0.069 1.00 0.00 N ATOM 0 H HIS A 4 -3.073 0.809 -3.519 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.012 2.950 -1.859 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.681 0.056 -1.286 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.040 1.175 -0.100 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.158 -0.074 -1.446 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.857 3.522 0.255 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.249 1.174 -0.719 1.00 0.00 H new ATOM 95 N TYR A 5 0.363 2.383 -1.943 1.00 0.00 N ATOM 96 CA TYR A 5 1.787 2.146 -2.025 1.00 0.00 C ATOM 97 C TYR A 5 2.318 1.717 -0.675 1.00 0.00 C ATOM 98 O TYR A 5 2.236 2.462 0.303 1.00 0.00 O ATOM 99 CB TYR A 5 2.516 3.412 -2.481 1.00 0.00 C ATOM 100 CG TYR A 5 2.727 3.535 -3.972 1.00 0.00 C ATOM 101 CD1 TYR A 5 3.749 4.333 -4.461 1.00 0.00 C ATOM 102 CD2 TYR A 5 1.931 2.858 -4.887 1.00 0.00 C ATOM 103 CE1 TYR A 5 3.973 4.458 -5.814 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.146 2.978 -6.246 1.00 0.00 C ATOM 105 CZ TYR A 5 3.169 3.780 -6.706 1.00 0.00 C ATOM 106 OH TYR A 5 3.389 3.901 -8.058 1.00 0.00 O ATOM 0 H TYR A 5 0.114 3.327 -1.646 1.00 0.00 H new ATOM 0 HA TYR A 5 1.963 1.354 -2.753 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.952 4.279 -2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.488 3.449 -1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.382 4.867 -3.768 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.130 2.227 -4.530 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.775 5.085 -6.175 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.516 2.447 -6.944 1.00 0.00 H new ATOM 0 HH TYR A 5 2.735 3.358 -8.546 1.00 0.00 H new ATOM 116 N TYR A 6 2.844 0.516 -0.612 1.00 0.00 N ATOM 117 CA TYR A 6 3.489 0.054 0.593 1.00 0.00 C ATOM 118 C TYR A 6 4.924 -0.317 0.300 1.00 0.00 C ATOM 119 O TYR A 6 5.252 -0.815 -0.779 1.00 0.00 O ATOM 120 CB TYR A 6 2.727 -1.108 1.221 1.00 0.00 C ATOM 121 CG TYR A 6 1.409 -0.675 1.816 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.213 -0.954 1.173 1.00 0.00 C ATOM 123 CD2 TYR A 6 1.364 0.030 3.015 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.993 -0.549 1.706 1.00 0.00 C ATOM 125 CE2 TYR A 6 0.157 0.436 3.555 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.017 0.144 2.895 1.00 0.00 C ATOM 127 OH TYR A 6 -2.223 0.548 3.427 1.00 0.00 O ATOM 0 H TYR A 6 2.838 -0.156 -1.379 1.00 0.00 H new ATOM 0 HA TYR A 6 3.485 0.865 1.321 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.548 -1.873 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.341 -1.565 1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.226 -1.497 0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.284 0.263 3.531 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.916 -0.775 1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.135 0.979 4.488 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.066 1.024 4.269 1.00 0.00 H new ATOM 137 N CYS A 7 5.774 -0.040 1.258 1.00 0.00 N ATOM 138 CA CYS A 7 7.192 -0.179 1.092 1.00 0.00 C ATOM 139 C CYS A 7 7.646 -1.607 1.280 1.00 0.00 C ATOM 140 O CYS A 7 7.427 -2.223 2.327 1.00 0.00 O ATOM 141 CB CYS A 7 7.884 0.720 2.095 1.00 0.00 C ATOM 142 SG CYS A 7 9.384 0.020 2.767 1.00 0.00 S ATOM 0 H CYS A 7 5.494 0.291 2.181 1.00 0.00 H new ATOM 0 HA CYS A 7 7.453 0.109 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.119 1.671 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.196 0.936 2.912 1.00 0.00 H new ATOM 0 HG CYS A 7 10.238 -0.179 1.807 1.00 0.00 H new ATOM 147 N ARG A 8 8.266 -2.118 0.243 1.00 0.00 N ATOM 148 CA ARG A 8 9.009 -3.353 0.332 1.00 0.00 C ATOM 149 C ARG A 8 10.154 -3.203 1.336 1.00 0.00 C ATOM 150 O ARG A 8 10.922 -2.246 1.287 1.00 0.00 O ATOM 151 CB ARG A 8 9.540 -3.770 -1.050 1.00 0.00 C ATOM 152 CG ARG A 8 10.232 -2.652 -1.828 1.00 0.00 C ATOM 153 CD ARG A 8 10.659 -3.111 -3.210 1.00 0.00 C ATOM 154 NE ARG A 8 11.997 -3.686 -3.205 1.00 0.00 N ATOM 155 CZ ARG A 8 12.278 -4.923 -3.619 1.00 0.00 C ATOM 156 NH1 ARG A 8 11.313 -5.703 -4.097 1.00 0.00 N ATOM 157 NH2 ARG A 8 13.523 -5.375 -3.558 1.00 0.00 N ATOM 0 H ARG A 8 8.270 -1.691 -0.683 1.00 0.00 H new ATOM 0 HA ARG A 8 8.341 -4.140 0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.242 -4.594 -0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.709 -4.149 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.557 -1.801 -1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.105 -2.309 -1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.949 -3.849 -3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.630 -2.266 -3.898 1.00 0.00 H new ATOM 0 HE ARG A 8 12.766 -3.108 -2.865 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.355 -5.356 -4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.531 -6.648 -4.413 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.265 -4.777 -3.195 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.738 -6.320 -3.874 1.00 0.00 H new ATOM 171 N HIS A 9 10.173 -4.101 2.302 1.00 0.00 N ATOM 172 CA HIS A 9 11.303 -4.285 3.225 1.00 0.00 C ATOM 173 C HIS A 9 11.239 -3.359 4.449 1.00 0.00 C ATOM 174 O HIS A 9 11.192 -3.845 5.578 1.00 0.00 O ATOM 175 CB HIS A 9 12.651 -4.131 2.497 1.00 0.00 C ATOM 176 CG HIS A 9 13.846 -4.508 3.324 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.473 -5.731 3.223 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.538 -3.811 4.257 1.00 0.00 C ATOM 179 CE1 HIS A 9 15.496 -5.769 4.058 1.00 0.00 C ATOM 180 NE2 HIS A 9 15.558 -4.616 4.696 1.00 0.00 N ATOM 0 H HIS A 9 9.397 -4.739 2.480 1.00 0.00 H new ATOM 0 HA HIS A 9 11.222 -5.306 3.599 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.637 -4.747 1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.760 -3.096 2.173 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.326 -2.807 4.593 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.168 -6.603 4.195 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.251 -4.364 5.401 1.00 0.00 H new ATOM 189 N CYS A 10 11.232 -2.038 4.254 1.00 0.00 N ATOM 190 CA CYS A 10 11.344 -1.133 5.405 1.00 0.00 C ATOM 191 C CYS A 10 9.979 -0.957 6.094 1.00 0.00 C ATOM 192 O CYS A 10 9.908 -0.590 7.265 1.00 0.00 O ATOM 193 CB CYS A 10 11.940 0.241 5.031 1.00 0.00 C ATOM 194 SG CYS A 10 12.853 0.313 3.462 1.00 0.00 S ATOM 0 H CYS A 10 11.153 -1.581 3.345 1.00 0.00 H new ATOM 0 HA CYS A 10 12.039 -1.601 6.102 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.129 0.968 4.990 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.609 0.555 5.832 1.00 0.00 H new ATOM 0 HG CYS A 10 13.934 1.018 3.621 1.00 0.00 H new ATOM 199 N GLY A 11 8.902 -1.218 5.355 1.00 0.00 N ATOM 200 CA GLY A 11 7.572 -1.247 5.944 1.00 0.00 C ATOM 201 C GLY A 11 6.910 0.115 6.061 1.00 0.00 C ATOM 202 O GLY A 11 6.006 0.290 6.876 1.00 0.00 O ATOM 0 H GLY A 11 8.927 -1.411 4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.936 -1.897 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.637 -1.693 6.936 1.00 0.00 H new ATOM 206 N VAL A 12 7.336 1.082 5.258 1.00 0.00 N ATOM 207 CA VAL A 12 6.743 2.408 5.304 1.00 0.00 C ATOM 208 C VAL A 12 5.629 2.577 4.278 1.00 0.00 C ATOM 209 O VAL A 12 5.731 2.140 3.137 1.00 0.00 O ATOM 210 CB VAL A 12 7.802 3.523 5.160 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.772 3.224 4.035 1.00 0.00 C ATOM 212 CG2 VAL A 12 7.151 4.875 4.941 1.00 0.00 C ATOM 0 H VAL A 12 8.084 0.973 4.573 1.00 0.00 H new ATOM 0 HA VAL A 12 6.294 2.507 6.292 1.00 0.00 H new ATOM 0 HB VAL A 12 8.361 3.556 6.095 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.503 4.029 3.962 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.286 2.284 4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.226 3.144 3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.923 5.639 4.843 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.551 4.847 4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.511 5.112 5.791 1.00 0.00 H new ATOM 222 N LYS A 13 4.552 3.202 4.704 1.00 0.00 N ATOM 223 CA LYS A 13 3.403 3.412 3.844 1.00 0.00 C ATOM 224 C LYS A 13 3.664 4.600 2.920 1.00 0.00 C ATOM 225 O LYS A 13 3.652 5.748 3.358 1.00 0.00 O ATOM 226 CB LYS A 13 2.136 3.664 4.669 1.00 0.00 C ATOM 227 CG LYS A 13 1.863 2.652 5.778 1.00 0.00 C ATOM 228 CD LYS A 13 2.737 2.886 7.002 1.00 0.00 C ATOM 229 CE LYS A 13 2.258 2.085 8.203 1.00 0.00 C ATOM 230 NZ LYS A 13 0.911 2.520 8.657 1.00 0.00 N ATOM 0 H LYS A 13 4.446 3.576 5.647 1.00 0.00 H new ATOM 0 HA LYS A 13 3.249 2.511 3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.205 4.656 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.280 3.677 3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.814 2.708 6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.036 1.645 5.398 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.766 2.613 6.771 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.737 3.947 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.230 1.026 7.946 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.970 2.196 9.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.754 2.200 9.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.850 3.557 8.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.186 2.107 8.036 1.00 0.00 H new ATOM 244 N VAL A 14 3.896 4.318 1.644 1.00 0.00 N ATOM 245 CA VAL A 14 4.252 5.358 0.679 1.00 0.00 C ATOM 246 C VAL A 14 3.024 5.894 -0.049 1.00 0.00 C ATOM 247 O VAL A 14 3.120 6.837 -0.831 1.00 0.00 O ATOM 248 CB VAL A 14 5.274 4.862 -0.378 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.600 5.582 -0.220 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.488 3.357 -0.303 1.00 0.00 C ATOM 0 H VAL A 14 3.845 3.378 1.250 1.00 0.00 H new ATOM 0 HA VAL A 14 4.710 6.155 1.265 1.00 0.00 H new ATOM 0 HB VAL A 14 4.856 5.091 -1.358 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.302 5.220 -0.971 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.450 6.654 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.002 5.391 0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.211 3.054 -1.061 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.865 3.092 0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.542 2.846 -0.479 1.00 0.00 H new ATOM 260 N GLY A 15 1.869 5.293 0.205 1.00 0.00 N ATOM 261 CA GLY A 15 0.661 5.698 -0.489 1.00 0.00 C ATOM 262 C GLY A 15 -0.219 6.599 0.349 1.00 0.00 C ATOM 263 O GLY A 15 -1.319 6.965 -0.064 1.00 0.00 O ATOM 0 H GLY A 15 1.746 4.535 0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.932 6.215 -1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.097 4.811 -0.776 1.00 0.00 H new ATOM 515 N THR A 33 -22.662 9.007 -5.611 1.00 0.00 N ATOM 516 CA THR A 33 -23.973 8.411 -5.836 1.00 0.00 C ATOM 517 C THR A 33 -23.846 7.041 -6.512 1.00 0.00 C ATOM 518 O THR A 33 -23.901 6.005 -5.848 1.00 0.00 O ATOM 519 CB THR A 33 -24.859 9.344 -6.687 1.00 0.00 C ATOM 520 OG1 THR A 33 -25.126 10.560 -5.972 1.00 0.00 O ATOM 521 CG2 THR A 33 -26.162 8.665 -7.062 1.00 0.00 C ATOM 0 HA THR A 33 -24.446 8.272 -4.864 1.00 0.00 H new ATOM 0 HB THR A 33 -24.320 9.579 -7.605 1.00 0.00 H new ATOM 0 HG1 THR A 33 -24.382 10.752 -5.363 1.00 0.00 H new ATOM 0 HG21 THR A 33 -26.767 9.345 -7.662 1.00 0.00 H new ATOM 0 HG22 THR A 33 -25.950 7.764 -7.638 1.00 0.00 H new ATOM 0 HG23 THR A 33 -26.706 8.397 -6.157 1.00 0.00 H new ATOM 529 N ASN A 34 -23.665 7.033 -7.827 1.00 0.00 N ATOM 530 CA ASN A 34 -23.397 5.794 -8.545 1.00 0.00 C ATOM 531 C ASN A 34 -21.921 5.480 -8.400 1.00 0.00 C ATOM 532 O ASN A 34 -21.490 4.331 -8.478 1.00 0.00 O ATOM 533 CB ASN A 34 -23.793 5.900 -10.026 1.00 0.00 C ATOM 534 CG ASN A 34 -23.062 7.007 -10.766 1.00 0.00 C ATOM 535 OD1 ASN A 34 -21.962 6.805 -11.285 1.00 0.00 O ATOM 536 ND2 ASN A 34 -23.679 8.174 -10.847 1.00 0.00 N ATOM 0 H ASN A 34 -23.699 7.866 -8.415 1.00 0.00 H new ATOM 0 HA ASN A 34 -23.998 4.989 -8.121 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -23.591 4.949 -10.518 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -24.867 6.073 -10.096 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -23.245 8.946 -11.353 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -24.589 8.302 -10.404 1.00 0.00 H new ATOM 543 N GLU A 35 -21.164 6.540 -8.155 1.00 0.00 N ATOM 544 CA GLU A 35 -19.748 6.437 -7.844 1.00 0.00 C ATOM 545 C GLU A 35 -19.599 5.768 -6.501 1.00 0.00 C ATOM 546 O GLU A 35 -18.762 4.909 -6.307 1.00 0.00 O ATOM 547 CB GLU A 35 -19.107 7.815 -7.757 1.00 0.00 C ATOM 548 CG GLU A 35 -19.544 8.779 -8.835 1.00 0.00 C ATOM 549 CD GLU A 35 -20.744 9.619 -8.448 1.00 0.00 C ATOM 550 OE1 GLU A 35 -21.796 9.050 -8.114 1.00 0.00 O ATOM 551 OE2 GLU A 35 -20.640 10.859 -8.484 1.00 0.00 O ATOM 0 H GLU A 35 -21.517 7.497 -8.167 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.260 5.865 -8.633 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -19.338 8.249 -6.784 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.024 7.702 -7.806 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.712 9.440 -9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -19.780 8.217 -9.739 1.00 0.00 H new ATOM 558 N GLU A 36 -20.458 6.190 -5.592 1.00 0.00 N ATOM 559 CA GLU A 36 -20.550 5.607 -4.247 1.00 0.00 C ATOM 560 C GLU A 36 -20.613 4.084 -4.328 1.00 0.00 C ATOM 561 O GLU A 36 -19.934 3.379 -3.586 1.00 0.00 O ATOM 562 CB GLU A 36 -21.815 6.139 -3.557 1.00 0.00 C ATOM 563 CG GLU A 36 -22.172 5.452 -2.244 1.00 0.00 C ATOM 564 CD GLU A 36 -21.322 5.910 -1.077 1.00 0.00 C ATOM 565 OE1 GLU A 36 -21.651 6.955 -0.476 1.00 0.00 O ATOM 566 OE2 GLU A 36 -20.348 5.213 -0.732 1.00 0.00 O ATOM 0 H GLU A 36 -21.119 6.949 -5.757 1.00 0.00 H new ATOM 0 HA GLU A 36 -19.666 5.887 -3.674 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -21.686 7.205 -3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -22.655 6.036 -4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -23.221 5.641 -2.017 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -22.061 4.374 -2.364 1.00 0.00 H new ATOM 573 N ARG A 37 -21.409 3.593 -5.264 1.00 0.00 N ATOM 574 CA ARG A 37 -21.576 2.162 -5.455 1.00 0.00 C ATOM 575 C ARG A 37 -20.284 1.512 -5.951 1.00 0.00 C ATOM 576 O ARG A 37 -19.891 0.449 -5.473 1.00 0.00 O ATOM 577 CB ARG A 37 -22.710 1.902 -6.448 1.00 0.00 C ATOM 578 CG ARG A 37 -24.059 2.412 -5.971 1.00 0.00 C ATOM 579 CD ARG A 37 -25.161 2.098 -6.966 1.00 0.00 C ATOM 580 NE ARG A 37 -25.327 0.660 -7.164 1.00 0.00 N ATOM 581 CZ ARG A 37 -26.183 0.116 -8.026 1.00 0.00 C ATOM 582 NH1 ARG A 37 -26.955 0.890 -8.780 1.00 0.00 N ATOM 583 NH2 ARG A 37 -26.266 -1.203 -8.135 1.00 0.00 N ATOM 0 H ARG A 37 -21.953 4.169 -5.907 1.00 0.00 H new ATOM 0 HA ARG A 37 -21.826 1.717 -4.492 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -22.466 2.376 -7.399 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -22.781 0.830 -6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.299 1.961 -5.008 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.006 3.489 -5.814 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.100 2.526 -6.614 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -24.933 2.571 -7.921 1.00 0.00 H new ATOM 0 HE ARG A 37 -24.749 0.032 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -26.893 1.905 -8.700 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -27.610 0.470 -9.439 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -25.674 -1.801 -7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -26.922 -1.620 -8.796 1.00 0.00 H new ATOM 597 N ASN A 38 -19.626 2.160 -6.904 1.00 0.00 N ATOM 598 CA ASN A 38 -18.423 1.606 -7.520 1.00 0.00 C ATOM 599 C ASN A 38 -17.191 1.781 -6.631 1.00 0.00 C ATOM 600 O ASN A 38 -16.383 0.867 -6.490 1.00 0.00 O ATOM 601 CB ASN A 38 -18.180 2.256 -8.886 1.00 0.00 C ATOM 602 CG ASN A 38 -16.938 1.719 -9.574 1.00 0.00 C ATOM 603 OD1 ASN A 38 -16.977 0.673 -10.221 1.00 0.00 O ATOM 604 ND2 ASN A 38 -15.834 2.445 -9.468 1.00 0.00 N ATOM 0 H ASN A 38 -19.904 3.071 -7.269 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.587 0.536 -7.650 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -19.047 2.086 -9.525 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -18.083 3.334 -8.759 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -14.978 2.142 -9.932 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -15.841 3.307 -8.923 1.00 0.00 H new ATOM 611 N ASP A 39 -17.057 2.954 -6.034 1.00 0.00 N ATOM 612 CA ASP A 39 -15.887 3.292 -5.228 1.00 0.00 C ATOM 613 C ASP A 39 -15.853 2.509 -3.925 1.00 0.00 C ATOM 614 O ASP A 39 -14.784 2.223 -3.391 1.00 0.00 O ATOM 615 CB ASP A 39 -15.838 4.794 -4.937 1.00 0.00 C ATOM 616 CG ASP A 39 -15.285 5.595 -6.099 1.00 0.00 C ATOM 617 OD1 ASP A 39 -14.048 5.755 -6.178 1.00 0.00 O ATOM 618 OD2 ASP A 39 -16.077 6.071 -6.938 1.00 0.00 O ATOM 0 H ASP A 39 -17.751 3.699 -6.092 1.00 0.00 H new ATOM 0 HA ASP A 39 -15.008 3.016 -5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -16.842 5.148 -4.702 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -15.223 4.969 -4.054 1.00 0.00 H new ATOM 623 N MET A 40 -17.017 2.127 -3.424 1.00 0.00 N ATOM 624 CA MET A 40 -17.088 1.373 -2.179 1.00 0.00 C ATOM 625 C MET A 40 -16.774 -0.106 -2.426 1.00 0.00 C ATOM 626 O MET A 40 -17.158 -0.982 -1.653 1.00 0.00 O ATOM 627 CB MET A 40 -18.468 1.536 -1.534 1.00 0.00 C ATOM 628 CG MET A 40 -18.511 1.126 -0.070 1.00 0.00 C ATOM 629 SD MET A 40 -17.258 1.965 0.924 1.00 0.00 S ATOM 630 CE MET A 40 -17.646 3.682 0.592 1.00 0.00 C ATOM 0 H MET A 40 -17.920 2.324 -3.855 1.00 0.00 H new ATOM 0 HA MET A 40 -16.340 1.768 -1.492 1.00 0.00 H new ATOM 0 HB2 MET A 40 -18.779 2.577 -1.620 1.00 0.00 H new ATOM 0 HB3 MET A 40 -19.192 0.941 -2.090 1.00 0.00 H new ATOM 0 HG2 MET A 40 -19.498 1.346 0.336 1.00 0.00 H new ATOM 0 HG3 MET A 40 -18.368 0.048 0.006 1.00 0.00 H new ATOM 0 HE1 MET A 40 -17.119 4.318 1.303 1.00 0.00 H new ATOM 0 HE2 MET A 40 -17.336 3.936 -0.422 1.00 0.00 H new ATOM 0 HE3 MET A 40 -18.720 3.838 0.692 1.00 0.00 H new ATOM 761 N VAL A 49 -6.292 -2.322 -4.130 1.00 0.00 N ATOM 762 CA VAL A 49 -5.077 -1.892 -4.802 1.00 0.00 C ATOM 763 C VAL A 49 -3.912 -1.796 -3.818 1.00 0.00 C ATOM 764 O VAL A 49 -3.715 -0.777 -3.164 1.00 0.00 O ATOM 765 CB VAL A 49 -5.285 -0.530 -5.517 1.00 0.00 C ATOM 766 CG1 VAL A 49 -6.017 -0.732 -6.833 1.00 0.00 C ATOM 767 CG2 VAL A 49 -6.062 0.463 -4.642 1.00 0.00 C ATOM 0 HA VAL A 49 -4.835 -2.643 -5.554 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.297 -0.110 -5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.156 0.231 -7.324 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.431 -1.387 -7.478 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.990 -1.186 -6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.185 1.403 -5.180 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.042 0.049 -4.405 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.511 0.643 -3.719 1.00 0.00 H new ATOM 777 N HIS A 50 -3.144 -2.869 -3.731 1.00 0.00 N ATOM 778 CA HIS A 50 -2.037 -2.962 -2.791 1.00 0.00 C ATOM 779 C HIS A 50 -0.760 -3.304 -3.543 1.00 0.00 C ATOM 780 O HIS A 50 -0.581 -4.435 -3.991 1.00 0.00 O ATOM 781 CB HIS A 50 -2.345 -4.047 -1.750 1.00 0.00 C ATOM 782 CG HIS A 50 -1.348 -4.160 -0.632 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.683 -3.967 0.688 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.037 -4.496 -0.636 1.00 0.00 C ATOM 785 CE1 HIS A 50 -0.626 -4.178 1.445 1.00 0.00 C ATOM 786 NE2 HIS A 50 0.388 -4.502 0.669 1.00 0.00 N ATOM 0 H HIS A 50 -3.269 -3.700 -4.309 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.903 -2.007 -2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.327 -3.849 -1.321 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.408 -5.009 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.564 -4.718 -1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.596 -4.099 2.522 1.00 0.00 H new ATOM 0 HE2 HIS A 50 1.333 -4.721 0.986 1.00 0.00 H new ATOM 795 N VAL A 51 0.121 -2.330 -3.686 1.00 0.00 N ATOM 796 CA VAL A 51 1.353 -2.533 -4.428 1.00 0.00 C ATOM 797 C VAL A 51 2.578 -2.297 -3.555 1.00 0.00 C ATOM 798 O VAL A 51 2.620 -1.359 -2.756 1.00 0.00 O ATOM 799 CB VAL A 51 1.419 -1.622 -5.671 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.461 -2.103 -6.743 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.092 -0.193 -5.308 1.00 0.00 C ATOM 0 H VAL A 51 0.007 -1.393 -3.299 1.00 0.00 H new ATOM 0 HA VAL A 51 1.354 -3.573 -4.755 1.00 0.00 H new ATOM 0 HB VAL A 51 2.437 -1.666 -6.058 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.525 -1.445 -7.610 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.725 -3.119 -7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.557 -2.091 -6.353 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.145 0.430 -6.201 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.086 -0.145 -4.891 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.809 0.168 -4.570 1.00 0.00 H new ATOM 811 N LEU A 52 3.562 -3.172 -3.697 1.00 0.00 N ATOM 812 CA LEU A 52 4.825 -3.033 -2.989 1.00 0.00 C ATOM 813 C LEU A 52 5.820 -2.302 -3.873 1.00 0.00 C ATOM 814 O LEU A 52 6.219 -2.807 -4.922 1.00 0.00 O ATOM 815 CB LEU A 52 5.397 -4.401 -2.588 1.00 0.00 C ATOM 816 CG LEU A 52 4.724 -5.103 -1.397 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.782 -4.230 -0.150 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.287 -5.480 -1.721 1.00 0.00 C ATOM 0 H LEU A 52 3.509 -3.992 -4.301 1.00 0.00 H new ATOM 0 HA LEU A 52 4.645 -2.463 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.337 -5.063 -3.452 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.454 -4.274 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 52 5.276 -6.022 -1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.300 -4.748 0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.822 -4.028 0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.265 -3.289 -0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.838 -5.975 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.720 -4.580 -1.960 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.272 -6.156 -2.576 1.00 0.00 H new ATOM 830 N THR A 53 6.211 -1.115 -3.458 1.00 0.00 N ATOM 831 CA THR A 53 7.088 -0.289 -4.263 1.00 0.00 C ATOM 832 C THR A 53 8.322 0.125 -3.464 1.00 0.00 C ATOM 833 O THR A 53 8.415 -0.133 -2.257 1.00 0.00 O ATOM 834 CB THR A 53 6.336 0.965 -4.766 1.00 0.00 C ATOM 835 OG1 THR A 53 7.126 1.683 -5.723 1.00 0.00 O ATOM 836 CG2 THR A 53 5.983 1.882 -3.605 1.00 0.00 C ATOM 0 H THR A 53 5.936 -0.700 -2.568 1.00 0.00 H new ATOM 0 HA THR A 53 7.412 -0.874 -5.124 1.00 0.00 H new ATOM 0 HB THR A 53 5.417 0.631 -5.247 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.631 2.471 -6.030 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.455 2.758 -3.981 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.345 1.348 -2.901 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.896 2.198 -3.100 1.00 0.00 H new ATOM 844 N ILE A 54 9.262 0.761 -4.146 1.00 0.00 N ATOM 845 CA ILE A 54 10.482 1.239 -3.526 1.00 0.00 C ATOM 846 C ILE A 54 10.252 2.615 -2.915 1.00 0.00 C ATOM 847 O ILE A 54 9.985 3.593 -3.619 1.00 0.00 O ATOM 848 CB ILE A 54 11.645 1.283 -4.559 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.345 -0.067 -4.624 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.657 2.376 -4.244 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.250 -0.221 -5.823 1.00 0.00 C ATOM 0 H ILE A 54 9.198 0.959 -5.145 1.00 0.00 H new ATOM 0 HA ILE A 54 10.764 0.547 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 54 11.203 1.514 -5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.932 -0.207 -3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.593 -0.856 -4.643 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.449 2.366 -4.993 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.160 3.346 -4.254 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.088 2.200 -3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.715 -1.207 -5.804 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.665 -0.113 -6.736 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.024 0.546 -5.795 1.00 0.00 H new ATOM 863 N CYS A 55 10.308 2.668 -1.591 1.00 0.00 N ATOM 864 CA CYS A 55 10.235 3.930 -0.882 1.00 0.00 C ATOM 865 C CYS A 55 11.594 4.615 -0.977 1.00 0.00 C ATOM 866 O CYS A 55 12.521 4.040 -1.542 1.00 0.00 O ATOM 867 CB CYS A 55 9.833 3.708 0.585 1.00 0.00 C ATOM 868 SG CYS A 55 11.186 3.196 1.681 1.00 0.00 S ATOM 0 H CYS A 55 10.404 1.850 -0.990 1.00 0.00 H new ATOM 0 HA CYS A 55 9.472 4.565 -1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.402 4.631 0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.050 2.951 0.621 1.00 0.00 H new ATOM 0 HG CYS A 55 11.590 2.007 1.346 1.00 0.00 H new ATOM 873 N GLU A 56 11.739 5.806 -0.437 1.00 0.00 N ATOM 874 CA GLU A 56 13.023 6.489 -0.496 1.00 0.00 C ATOM 875 C GLU A 56 14.075 5.739 0.325 1.00 0.00 C ATOM 876 O GLU A 56 15.255 5.734 -0.022 1.00 0.00 O ATOM 877 CB GLU A 56 12.873 7.928 -0.014 1.00 0.00 C ATOM 878 CG GLU A 56 12.321 8.058 1.393 1.00 0.00 C ATOM 879 CD GLU A 56 11.939 9.480 1.723 1.00 0.00 C ATOM 880 OE1 GLU A 56 12.843 10.290 2.021 1.00 0.00 O ATOM 881 OE2 GLU A 56 10.733 9.801 1.679 1.00 0.00 O ATOM 0 H GLU A 56 10.999 6.319 0.042 1.00 0.00 H new ATOM 0 HA GLU A 56 13.363 6.507 -1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 56 13.846 8.417 -0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.217 8.463 -0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.448 7.414 1.501 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.065 7.708 2.108 1.00 0.00 H new ATOM 888 N ASP A 57 13.641 5.080 1.395 1.00 0.00 N ATOM 889 CA ASP A 57 14.550 4.265 2.194 1.00 0.00 C ATOM 890 C ASP A 57 14.943 3.019 1.406 1.00 0.00 C ATOM 891 O ASP A 57 16.085 2.563 1.469 1.00 0.00 O ATOM 892 CB ASP A 57 13.910 3.866 3.523 1.00 0.00 C ATOM 893 CG ASP A 57 14.920 3.330 4.516 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.192 2.112 4.504 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.449 4.128 5.318 1.00 0.00 O ATOM 0 H ASP A 57 12.676 5.093 1.726 1.00 0.00 H new ATOM 0 HA ASP A 57 15.440 4.854 2.415 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.406 4.731 3.954 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.147 3.109 3.342 1.00 0.00 H new ATOM 900 N CYS A 58 13.988 2.487 0.643 1.00 0.00 N ATOM 901 CA CYS A 58 14.275 1.402 -0.289 1.00 0.00 C ATOM 902 C CYS A 58 15.302 1.885 -1.308 1.00 0.00 C ATOM 903 O CYS A 58 16.325 1.250 -1.540 1.00 0.00 O ATOM 904 CB CYS A 58 13.017 0.972 -1.046 1.00 0.00 C ATOM 905 SG CYS A 58 11.819 -0.030 -0.134 1.00 0.00 S ATOM 0 H CYS A 58 13.014 2.790 0.653 1.00 0.00 H new ATOM 0 HA CYS A 58 14.652 0.553 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 58 12.510 1.870 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 58 13.326 0.412 -1.929 1.00 0.00 H new ATOM 0 HG CYS A 58 12.115 -0.015 1.132 1.00 0.00 H new ATOM 910 N GLN A 59 14.991 3.034 -1.897 1.00 0.00 N ATOM 911 CA GLN A 59 15.857 3.725 -2.845 1.00 0.00 C ATOM 912 C GLN A 59 17.265 3.892 -2.292 1.00 0.00 C ATOM 913 O GLN A 59 18.243 3.834 -3.036 1.00 0.00 O ATOM 914 CB GLN A 59 15.263 5.109 -3.140 1.00 0.00 C ATOM 915 CG GLN A 59 16.040 5.912 -4.165 1.00 0.00 C ATOM 916 CD GLN A 59 15.946 5.302 -5.535 1.00 0.00 C ATOM 917 OE1 GLN A 59 15.066 5.641 -6.328 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.840 4.384 -5.819 1.00 0.00 N ATOM 0 H GLN A 59 14.112 3.521 -1.725 1.00 0.00 H new ATOM 0 HA GLN A 59 15.919 3.129 -3.756 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.239 4.985 -3.492 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.214 5.677 -2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.658 6.932 -4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 59 17.086 5.972 -3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.551 4.135 -5.132 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.824 3.920 -6.727 1.00 0.00 H new ATOM 927 N GLU A 60 17.360 4.106 -0.995 1.00 0.00 N ATOM 928 CA GLU A 60 18.639 4.301 -0.354 1.00 0.00 C ATOM 929 C GLU A 60 19.375 2.989 -0.186 1.00 0.00 C ATOM 930 O GLU A 60 20.580 2.917 -0.394 1.00 0.00 O ATOM 931 CB GLU A 60 18.435 4.942 0.998 1.00 0.00 C ATOM 932 CG GLU A 60 19.353 6.106 1.257 1.00 0.00 C ATOM 933 CD GLU A 60 19.207 7.211 0.230 1.00 0.00 C ATOM 934 OE1 GLU A 60 18.400 8.137 0.460 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.905 7.165 -0.805 1.00 0.00 O ATOM 0 H GLU A 60 16.560 4.149 -0.364 1.00 0.00 H new ATOM 0 HA GLU A 60 19.242 4.952 -0.988 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.402 5.280 1.079 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.586 4.191 1.773 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.149 6.509 2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 60 20.385 5.755 1.261 1.00 0.00 H new ATOM 942 N ALA A 61 18.636 1.953 0.189 1.00 0.00 N ATOM 943 CA ALA A 61 19.194 0.619 0.303 1.00 0.00 C ATOM 944 C ALA A 61 19.712 0.207 -1.052 1.00 0.00 C ATOM 945 O ALA A 61 20.677 -0.542 -1.179 1.00 0.00 O ATOM 946 CB ALA A 61 18.147 -0.365 0.799 1.00 0.00 C ATOM 0 H ALA A 61 17.644 2.015 0.420 1.00 0.00 H new ATOM 0 HA ALA A 61 20.008 0.620 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 61 18.589 -1.358 0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 61 17.787 -0.051 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 61 17.313 -0.393 0.098 1.00 0.00 H new ATOM 952 N LEU A 62 19.033 0.728 -2.058 1.00 0.00 N ATOM 953 CA LEU A 62 19.379 0.506 -3.440 1.00 0.00 C ATOM 954 C LEU A 62 20.669 1.216 -3.805 1.00 0.00 C ATOM 955 O LEU A 62 21.647 0.606 -4.234 1.00 0.00 O ATOM 956 CB LEU A 62 18.257 1.065 -4.302 1.00 0.00 C ATOM 957 CG LEU A 62 17.449 0.023 -5.031 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.519 -0.716 -4.081 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.680 0.646 -6.187 1.00 0.00 C ATOM 0 H LEU A 62 18.216 1.325 -1.930 1.00 0.00 H new ATOM 0 HA LEU A 62 19.516 -0.563 -3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.588 1.649 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.685 1.751 -5.033 1.00 0.00 H new ATOM 0 HG LEU A 62 18.141 -0.710 -5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.949 -1.461 -4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.107 -1.211 -3.308 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.834 -0.006 -3.618 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.104 -0.125 -6.698 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.004 1.410 -5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.381 1.100 -6.888 1.00 0.00 H new ATOM 971 N ASP A 63 20.625 2.519 -3.644 1.00 0.00 N ATOM 972 CA ASP A 63 21.741 3.402 -3.966 1.00 0.00 C ATOM 973 C ASP A 63 22.996 3.070 -3.151 1.00 0.00 C ATOM 974 O ASP A 63 24.105 3.069 -3.687 1.00 0.00 O ATOM 975 CB ASP A 63 21.321 4.858 -3.732 1.00 0.00 C ATOM 976 CG ASP A 63 22.439 5.850 -3.997 1.00 0.00 C ATOM 977 OD1 ASP A 63 23.210 6.151 -3.066 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.544 6.342 -5.143 1.00 0.00 O ATOM 0 H ASP A 63 19.807 3.009 -3.282 1.00 0.00 H new ATOM 0 HA ASP A 63 21.996 3.254 -5.015 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.474 5.094 -4.376 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.980 4.971 -2.703 1.00 0.00 H new