USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 12 CYS SG : rot -130:sc= -0.0935 USER MOD Set 1.2: A 13 HIS : no HE2:sc= -3.29 K(o=-27,f=-29!) USER MOD Set 1.3: A 15 CYS SG : rot -160:sc= -3.27 USER MOD Set 1.4: A 28 HIS : no HD1:sc= -2.78 K(o=-27,f=-31!) USER MOD Set 1.5: A 29 MET CE :methyl -146:sc= -6.89! (180deg=-4.87!) USER MOD Set 1.6: A 32 HIS : no HE2:sc= -10.3! C(o=-27!,f=-30!) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.243 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= -0.924 (180deg=-1.01) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.04 K(o=-2,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.574 -8.409 -3.027 1.00 0.00 N ATOM 86 CA LEU A 9 -6.610 -8.083 -4.448 1.00 0.00 C ATOM 87 C LEU A 9 -5.429 -7.198 -4.833 1.00 0.00 C ATOM 88 O LEU A 9 -4.935 -7.259 -5.959 1.00 0.00 O ATOM 89 CB LEU A 9 -7.923 -7.383 -4.798 1.00 0.00 C ATOM 90 CG LEU A 9 -9.151 -8.285 -4.931 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.578 -8.808 -3.568 1.00 0.00 C ATOM 92 CD2 LEU A 9 -10.294 -7.535 -5.599 1.00 0.00 C ATOM 0 HA LEU A 9 -6.541 -9.014 -5.011 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.128 -6.635 -4.032 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.787 -6.848 -5.738 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.887 -9.137 -5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.453 -9.448 -3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.763 -9.382 -3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.824 -7.969 -2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.159 -8.192 -5.685 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.558 -6.664 -4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.985 -7.210 -6.592 1.00 0.00 H new ATOM 104 N TYR A 10 -4.981 -6.376 -3.891 1.00 0.00 N ATOM 105 CA TYR A 10 -3.858 -5.477 -4.132 1.00 0.00 C ATOM 106 C TYR A 10 -2.536 -6.147 -3.770 1.00 0.00 C ATOM 107 O TYR A 10 -2.488 -7.026 -2.909 1.00 0.00 O ATOM 108 CB TYR A 10 -4.027 -4.188 -3.325 1.00 0.00 C ATOM 109 CG TYR A 10 -5.362 -3.511 -3.538 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.488 -3.913 -2.828 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.499 -2.471 -4.449 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.710 -3.298 -3.020 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.717 -1.850 -4.646 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.819 -2.266 -3.929 1.00 0.00 C ATOM 115 OH TYR A 10 -9.034 -1.651 -4.123 1.00 0.00 O ATOM 0 H TYR A 10 -5.378 -6.313 -2.953 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.842 -5.234 -5.194 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.909 -4.415 -2.265 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.230 -3.494 -3.593 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.406 -4.720 -2.114 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.638 -2.142 -5.013 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.575 -3.623 -2.462 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.806 -1.043 -5.358 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.555 -1.687 -3.294 1.00 0.00 H new ATOM 125 N ASP A 11 -1.466 -5.725 -4.433 1.00 0.00 N ATOM 126 CA ASP A 11 -0.142 -6.282 -4.182 1.00 0.00 C ATOM 127 C ASP A 11 0.937 -5.215 -4.345 1.00 0.00 C ATOM 128 O ASP A 11 0.870 -4.384 -5.251 1.00 0.00 O ATOM 129 CB ASP A 11 0.132 -7.450 -5.130 1.00 0.00 C ATOM 130 CG ASP A 11 0.616 -6.990 -6.491 1.00 0.00 C ATOM 131 OD1 ASP A 11 0.153 -5.928 -6.957 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.456 -7.693 -7.091 1.00 0.00 O ATOM 0 H ASP A 11 -1.489 -4.999 -5.149 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.117 -6.645 -3.154 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.879 -8.108 -4.685 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.778 -8.037 -5.251 1.00 0.00 H new ATOM 137 N CYS A 12 1.928 -5.244 -3.461 1.00 0.00 N ATOM 138 CA CYS A 12 3.021 -4.279 -3.505 1.00 0.00 C ATOM 139 C CYS A 12 4.100 -4.723 -4.488 1.00 0.00 C ATOM 140 O CYS A 12 4.284 -5.917 -4.727 1.00 0.00 O ATOM 141 CB CYS A 12 3.627 -4.099 -2.112 1.00 0.00 C ATOM 142 SG CYS A 12 4.485 -2.510 -1.873 1.00 0.00 S ATOM 0 H CYS A 12 1.997 -5.925 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 12 2.616 -3.325 -3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.835 -4.187 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.330 -4.911 -1.926 1.00 0.00 H new ATOM 0 HG CYS A 12 5.666 -2.725 -1.373 1.00 0.00 H new ATOM 147 N HIS A 13 4.811 -3.754 -5.055 1.00 0.00 N ATOM 148 CA HIS A 13 5.873 -4.045 -6.012 1.00 0.00 C ATOM 149 C HIS A 13 7.245 -3.793 -5.394 1.00 0.00 C ATOM 150 O HIS A 13 8.270 -4.190 -5.950 1.00 0.00 O ATOM 151 CB HIS A 13 5.703 -3.193 -7.269 1.00 0.00 C ATOM 152 CG HIS A 13 6.020 -1.744 -7.059 1.00 0.00 C ATOM 153 ND1 HIS A 13 7.303 -1.274 -6.870 1.00 0.00 N ATOM 154 CD2 HIS A 13 5.212 -0.659 -7.009 1.00 0.00 C ATOM 155 CE1 HIS A 13 7.270 0.037 -6.712 1.00 0.00 C ATOM 156 NE2 HIS A 13 6.013 0.435 -6.793 1.00 0.00 N ATOM 0 H HIS A 13 4.671 -2.761 -4.869 1.00 0.00 H new ATOM 0 HA HIS A 13 5.804 -5.098 -6.284 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.347 -3.587 -8.055 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.676 -3.284 -7.623 1.00 0.00 H new ATOM 0 HD1 HIS A 13 8.145 -1.849 -6.855 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.138 -0.655 -7.119 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.125 0.675 -6.545 1.00 0.00 H new ATOM 164 N ILE A 14 7.257 -3.130 -4.242 1.00 0.00 N ATOM 165 CA ILE A 14 8.503 -2.825 -3.550 1.00 0.00 C ATOM 166 C ILE A 14 8.972 -4.012 -2.715 1.00 0.00 C ATOM 167 O ILE A 14 10.141 -4.398 -2.766 1.00 0.00 O ATOM 168 CB ILE A 14 8.353 -1.596 -2.634 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.980 -0.362 -3.458 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.638 -1.353 -1.858 1.00 0.00 C ATOM 171 CD1 ILE A 14 6.489 -0.120 -3.543 1.00 0.00 C ATOM 0 H ILE A 14 6.418 -2.794 -3.769 1.00 0.00 H new ATOM 0 HA ILE A 14 9.245 -2.607 -4.318 1.00 0.00 H new ATOM 0 HB ILE A 14 7.552 -1.789 -1.920 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.458 0.515 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.380 -0.474 -4.466 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.516 -0.481 -1.215 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.864 -2.226 -1.246 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.457 -1.177 -2.556 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.299 0.771 -4.142 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.007 -0.980 -4.008 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.086 0.024 -2.541 1.00 0.00 H new ATOM 183 N CYS A 15 8.054 -4.589 -1.947 1.00 0.00 N ATOM 184 CA CYS A 15 8.371 -5.733 -1.102 1.00 0.00 C ATOM 185 C CYS A 15 7.599 -6.971 -1.549 1.00 0.00 C ATOM 186 O CYS A 15 7.697 -8.031 -0.933 1.00 0.00 O ATOM 187 CB CYS A 15 8.050 -5.418 0.360 1.00 0.00 C ATOM 188 SG CYS A 15 6.353 -4.816 0.635 1.00 0.00 S ATOM 0 H CYS A 15 7.083 -4.282 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 15 9.437 -5.938 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.207 -6.316 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.753 -4.668 0.722 1.00 0.00 H new ATOM 0 HG CYS A 15 6.294 -4.190 1.773 1.00 0.00 H new ATOM 193 N GLU A 16 6.833 -6.826 -2.626 1.00 0.00 N ATOM 194 CA GLU A 16 6.044 -7.933 -3.155 1.00 0.00 C ATOM 195 C GLU A 16 4.981 -8.372 -2.151 1.00 0.00 C ATOM 196 O GLU A 16 4.530 -9.518 -2.170 1.00 0.00 O ATOM 197 CB GLU A 16 6.951 -9.114 -3.504 1.00 0.00 C ATOM 198 CG GLU A 16 7.455 -9.092 -4.937 1.00 0.00 C ATOM 199 CD GLU A 16 6.447 -9.655 -5.920 1.00 0.00 C ATOM 200 OE1 GLU A 16 5.354 -9.065 -6.052 1.00 0.00 O ATOM 201 OE2 GLU A 16 6.751 -10.685 -6.556 1.00 0.00 O ATOM 0 H GLU A 16 6.742 -5.955 -3.148 1.00 0.00 H new ATOM 0 HA GLU A 16 5.544 -7.589 -4.060 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.806 -9.117 -2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.406 -10.042 -3.334 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.696 -8.067 -5.217 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.379 -9.666 -5.002 1.00 0.00 H new ATOM 208 N ARG A 17 4.587 -7.453 -1.276 1.00 0.00 N ATOM 209 CA ARG A 17 3.579 -7.746 -0.263 1.00 0.00 C ATOM 210 C ARG A 17 2.189 -7.824 -0.887 1.00 0.00 C ATOM 211 O ARG A 17 2.030 -7.674 -2.098 1.00 0.00 O ATOM 212 CB ARG A 17 3.600 -6.677 0.831 1.00 0.00 C ATOM 213 CG ARG A 17 4.517 -7.015 1.995 1.00 0.00 C ATOM 214 CD ARG A 17 4.429 -5.969 3.096 1.00 0.00 C ATOM 215 NE ARG A 17 5.684 -5.841 3.831 1.00 0.00 N ATOM 216 CZ ARG A 17 5.765 -5.371 5.071 1.00 0.00 C ATOM 217 NH1 ARG A 17 4.669 -4.987 5.710 1.00 0.00 N ATOM 218 NH2 ARG A 17 6.944 -5.285 5.673 1.00 0.00 N ATOM 0 H ARG A 17 4.950 -6.500 -1.248 1.00 0.00 H new ATOM 0 HA ARG A 17 3.814 -8.714 0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.915 -5.729 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.587 -6.534 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.250 -7.992 2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.545 -7.086 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.164 -5.006 2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.630 -6.237 3.787 1.00 0.00 H new ATOM 0 HE ARG A 17 6.546 -6.128 3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.761 -5.052 5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.734 -4.626 6.662 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.789 -5.580 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.005 -4.924 6.625 1.00 0.00 H new ATOM 232 N LYS A 18 1.184 -8.059 -0.050 1.00 0.00 N ATOM 233 CA LYS A 18 -0.194 -8.157 -0.517 1.00 0.00 C ATOM 234 C LYS A 18 -1.163 -7.612 0.527 1.00 0.00 C ATOM 235 O LYS A 18 -1.042 -7.911 1.716 1.00 0.00 O ATOM 236 CB LYS A 18 -0.543 -9.611 -0.842 1.00 0.00 C ATOM 237 CG LYS A 18 -0.004 -10.082 -2.181 1.00 0.00 C ATOM 238 CD LYS A 18 -1.025 -9.894 -3.291 1.00 0.00 C ATOM 239 CE LYS A 18 -1.892 -11.132 -3.465 1.00 0.00 C ATOM 240 NZ LYS A 18 -2.483 -11.581 -2.175 1.00 0.00 N ATOM 0 H LYS A 18 1.298 -8.185 0.956 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.287 -7.557 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.150 -10.255 -0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.627 -9.726 -0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.904 -9.530 -2.423 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.272 -11.134 -2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.656 -9.035 -3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.511 -9.674 -4.227 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.691 -10.919 -4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.293 -11.938 -3.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.133 -12.374 -2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.724 -11.889 -1.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.005 -10.794 -1.740 1.00 0.00 H new ATOM 254 N PHE A 19 -2.123 -6.812 0.077 1.00 0.00 N ATOM 255 CA PHE A 19 -3.113 -6.225 0.973 1.00 0.00 C ATOM 256 C PHE A 19 -4.529 -6.579 0.525 1.00 0.00 C ATOM 257 O PHE A 19 -4.721 -7.320 -0.439 1.00 0.00 O ATOM 258 CB PHE A 19 -2.947 -4.705 1.025 1.00 0.00 C ATOM 259 CG PHE A 19 -1.573 -4.266 1.442 1.00 0.00 C ATOM 260 CD1 PHE A 19 -1.261 -4.095 2.781 1.00 0.00 C ATOM 261 CD2 PHE A 19 -0.592 -4.024 0.493 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.003 -3.692 3.167 1.00 0.00 C ATOM 263 CE2 PHE A 19 0.674 -3.621 0.874 1.00 0.00 C ATOM 264 CZ PHE A 19 0.972 -3.453 2.213 1.00 0.00 C ATOM 0 H PHE A 19 -2.237 -6.555 -0.903 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.953 -6.635 1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.170 -4.289 0.042 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.678 -4.291 1.719 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.015 -4.279 3.532 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.819 -4.152 -0.555 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.233 -3.564 4.214 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.430 -3.437 0.125 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.960 -3.136 2.512 1.00 0.00 H new ATOM 274 N LYS A 20 -5.517 -6.044 1.234 1.00 0.00 N ATOM 275 CA LYS A 20 -6.916 -6.300 0.912 1.00 0.00 C ATOM 276 C LYS A 20 -7.544 -5.096 0.217 1.00 0.00 C ATOM 277 O LYS A 20 -8.218 -5.237 -0.802 1.00 0.00 O ATOM 278 CB LYS A 20 -7.700 -6.636 2.182 1.00 0.00 C ATOM 279 CG LYS A 20 -9.125 -7.088 1.916 1.00 0.00 C ATOM 280 CD LYS A 20 -9.684 -7.887 3.081 1.00 0.00 C ATOM 281 CE LYS A 20 -9.114 -9.297 3.115 1.00 0.00 C ATOM 282 NZ LYS A 20 -9.805 -10.150 4.121 1.00 0.00 N ATOM 0 H LYS A 20 -5.375 -5.430 2.036 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.956 -7.151 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.175 -7.421 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.721 -5.759 2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.756 -6.218 1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.152 -7.695 1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.453 -7.378 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.770 -7.934 3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.208 -9.751 2.128 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.050 -9.253 3.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.388 -11.103 4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.694 -9.731 5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.816 -10.213 3.887 1.00 0.00 H new ATOM 296 N ASN A 21 -7.317 -3.912 0.776 1.00 0.00 N ATOM 297 CA ASN A 21 -7.861 -2.682 0.210 1.00 0.00 C ATOM 298 C ASN A 21 -6.751 -1.821 -0.385 1.00 0.00 C ATOM 299 O ASN A 21 -5.597 -1.901 0.035 1.00 0.00 O ATOM 300 CB ASN A 21 -8.616 -1.893 1.281 1.00 0.00 C ATOM 301 CG ASN A 21 -7.836 -1.784 2.577 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.269 -0.736 2.887 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.803 -2.870 3.341 1.00 0.00 N ATOM 0 H ASN A 21 -6.760 -3.778 1.620 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.554 -2.953 -0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.833 -0.893 0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.574 -2.375 1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.293 -2.857 4.224 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.288 -3.717 3.044 1.00 0.00 H new ATOM 310 N GLU A 22 -7.110 -0.997 -1.365 1.00 0.00 N ATOM 311 CA GLU A 22 -6.144 -0.121 -2.017 1.00 0.00 C ATOM 312 C GLU A 22 -5.460 0.788 -1.000 1.00 0.00 C ATOM 313 O GLU A 22 -4.338 1.248 -1.217 1.00 0.00 O ATOM 314 CB GLU A 22 -6.833 0.725 -3.090 1.00 0.00 C ATOM 315 CG GLU A 22 -5.870 1.345 -4.089 1.00 0.00 C ATOM 316 CD GLU A 22 -6.481 2.509 -4.844 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.232 2.261 -5.811 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.208 3.668 -4.468 1.00 0.00 O ATOM 0 H GLU A 22 -8.061 -0.918 -1.724 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.385 -0.746 -2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.549 0.103 -3.627 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.401 1.519 -2.605 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.978 1.686 -3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.550 0.583 -4.800 1.00 0.00 H new ATOM 325 N LEU A 23 -6.143 1.043 0.110 1.00 0.00 N ATOM 326 CA LEU A 23 -5.602 1.897 1.162 1.00 0.00 C ATOM 327 C LEU A 23 -4.444 1.211 1.879 1.00 0.00 C ATOM 328 O LEU A 23 -3.338 1.747 1.947 1.00 0.00 O ATOM 329 CB LEU A 23 -6.697 2.256 2.168 1.00 0.00 C ATOM 330 CG LEU A 23 -6.219 2.766 3.528 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.914 4.254 3.463 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.259 2.479 4.601 1.00 0.00 C ATOM 0 H LEU A 23 -7.072 0.671 0.305 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.229 2.810 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.337 3.017 1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.316 1.374 2.331 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.301 2.239 3.790 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.575 4.599 4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.133 4.433 2.724 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.815 4.798 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.902 2.849 5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.193 2.978 4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.428 1.404 4.666 1.00 0.00 H new ATOM 344 N ASP A 24 -4.705 0.021 2.410 1.00 0.00 N ATOM 345 CA ASP A 24 -3.683 -0.740 3.119 1.00 0.00 C ATOM 346 C ASP A 24 -2.412 -0.853 2.283 1.00 0.00 C ATOM 347 O ASP A 24 -1.303 -0.850 2.818 1.00 0.00 O ATOM 348 CB ASP A 24 -4.205 -2.135 3.466 1.00 0.00 C ATOM 349 CG ASP A 24 -4.998 -2.151 4.758 1.00 0.00 C ATOM 350 OD1 ASP A 24 -5.641 -1.128 5.072 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.976 -3.187 5.456 1.00 0.00 O ATOM 0 H ASP A 24 -5.615 -0.437 2.363 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.444 -0.210 4.041 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.834 -2.497 2.653 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.364 -2.824 3.550 1.00 0.00 H new ATOM 356 N ARG A 25 -2.581 -0.954 0.969 1.00 0.00 N ATOM 357 CA ARG A 25 -1.447 -1.070 0.060 1.00 0.00 C ATOM 358 C ARG A 25 -0.908 0.307 -0.316 1.00 0.00 C ATOM 359 O ARG A 25 0.301 0.498 -0.443 1.00 0.00 O ATOM 360 CB ARG A 25 -1.855 -1.832 -1.203 1.00 0.00 C ATOM 361 CG ARG A 25 -0.676 -2.283 -2.050 1.00 0.00 C ATOM 362 CD ARG A 25 -0.279 -1.221 -3.063 1.00 0.00 C ATOM 363 NE ARG A 25 -1.361 -0.926 -3.999 1.00 0.00 N ATOM 364 CZ ARG A 25 -1.167 -0.413 -5.209 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.061 -0.139 -5.627 1.00 0.00 N ATOM 366 NH2 ARG A 25 -2.202 -0.173 -6.003 1.00 0.00 N ATOM 0 H ARG A 25 -3.492 -0.958 0.510 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.659 -1.622 0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.441 -2.705 -0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.503 -1.197 -1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.173 -2.507 -1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.932 -3.206 -2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.006 -0.309 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.598 -1.558 -3.617 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.318 -1.125 -3.708 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.859 -0.322 -5.019 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.207 0.255 -6.556 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.148 -0.382 -5.685 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.052 0.221 -6.932 1.00 0.00 H new ATOM 380 N ASP A 26 -1.814 1.263 -0.494 1.00 0.00 N ATOM 381 CA ASP A 26 -1.430 2.622 -0.855 1.00 0.00 C ATOM 382 C ASP A 26 -0.642 3.282 0.272 1.00 0.00 C ATOM 383 O ASP A 26 0.536 3.603 0.114 1.00 0.00 O ATOM 384 CB ASP A 26 -2.670 3.455 -1.182 1.00 0.00 C ATOM 385 CG ASP A 26 -3.121 3.284 -2.620 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.775 2.251 -3.230 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.818 4.183 -3.135 1.00 0.00 O ATOM 0 H ASP A 26 -2.819 1.121 -0.394 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.793 2.570 -1.738 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.482 3.170 -0.513 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.457 4.507 -0.994 1.00 0.00 H new ATOM 392 N ARG A 27 -1.300 3.482 1.409 1.00 0.00 N ATOM 393 CA ARG A 27 -0.661 4.105 2.562 1.00 0.00 C ATOM 394 C ARG A 27 0.647 3.399 2.907 1.00 0.00 C ATOM 395 O ARG A 27 1.545 3.992 3.505 1.00 0.00 O ATOM 396 CB ARG A 27 -1.601 4.079 3.769 1.00 0.00 C ATOM 397 CG ARG A 27 -1.728 2.708 4.412 1.00 0.00 C ATOM 398 CD ARG A 27 -1.979 2.815 5.908 1.00 0.00 C ATOM 399 NE ARG A 27 -0.737 2.795 6.675 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.672 2.472 7.962 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.774 2.144 8.622 1.00 0.00 N ATOM 402 NH2 ARG A 27 0.496 2.477 8.591 1.00 0.00 N ATOM 0 H ARG A 27 -2.275 3.222 1.557 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.438 5.141 2.306 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.242 4.789 4.514 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.589 4.418 3.457 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.545 2.159 3.943 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.817 2.136 4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.521 3.737 6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.616 1.991 6.228 1.00 0.00 H new ATOM 0 HE ARG A 27 0.129 3.043 6.196 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.674 2.139 8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.722 1.896 9.610 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.346 2.729 8.086 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.544 2.229 9.579 1.00 0.00 H new ATOM 416 N HIS A 28 0.746 2.129 2.526 1.00 0.00 N ATOM 417 CA HIS A 28 1.944 1.342 2.795 1.00 0.00 C ATOM 418 C HIS A 28 3.101 1.793 1.908 1.00 0.00 C ATOM 419 O HIS A 28 4.212 2.017 2.387 1.00 0.00 O ATOM 420 CB HIS A 28 1.664 -0.144 2.572 1.00 0.00 C ATOM 421 CG HIS A 28 2.894 -0.948 2.282 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.915 -1.116 3.193 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.262 -1.635 1.175 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.860 -1.869 2.658 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.488 -2.198 1.434 1.00 0.00 N ATOM 0 H HIS A 28 0.012 1.624 2.030 1.00 0.00 H new ATOM 0 HA HIS A 28 2.226 1.499 3.836 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.175 -0.550 3.457 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.965 -0.253 1.743 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.697 -1.724 0.259 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.780 -2.165 3.140 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.024 -2.776 0.787 1.00 0.00 H new ATOM 433 N MET A 29 2.831 1.923 0.613 1.00 0.00 N ATOM 434 CA MET A 29 3.850 2.347 -0.340 1.00 0.00 C ATOM 435 C MET A 29 4.672 3.503 0.221 1.00 0.00 C ATOM 436 O MET A 29 5.831 3.692 -0.151 1.00 0.00 O ATOM 437 CB MET A 29 3.201 2.762 -1.662 1.00 0.00 C ATOM 438 CG MET A 29 2.394 1.653 -2.317 1.00 0.00 C ATOM 439 SD MET A 29 2.365 1.784 -4.115 1.00 0.00 S ATOM 440 CE MET A 29 3.929 1.017 -4.535 1.00 0.00 C ATOM 0 H MET A 29 1.916 1.741 0.200 1.00 0.00 H new ATOM 0 HA MET A 29 4.517 1.504 -0.520 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.550 3.618 -1.485 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.979 3.090 -2.352 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.814 0.688 -2.034 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.372 1.680 -1.938 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.350 1.506 -5.414 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.620 1.118 -3.698 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.770 -0.040 -4.749 1.00 0.00 H new ATOM 450 N LEU A 30 4.065 4.274 1.117 1.00 0.00 N ATOM 451 CA LEU A 30 4.741 5.413 1.729 1.00 0.00 C ATOM 452 C LEU A 30 6.019 4.971 2.436 1.00 0.00 C ATOM 453 O LEU A 30 7.070 5.596 2.289 1.00 0.00 O ATOM 454 CB LEU A 30 3.810 6.110 2.723 1.00 0.00 C ATOM 455 CG LEU A 30 2.396 6.407 2.223 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.541 6.972 3.346 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.438 7.370 1.045 1.00 0.00 C ATOM 0 H LEU A 30 3.107 4.131 1.436 1.00 0.00 H new ATOM 0 HA LEU A 30 5.008 6.114 0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.735 5.490 3.616 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.272 7.050 3.025 1.00 0.00 H new ATOM 0 HG LEU A 30 1.946 5.473 1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.538 7.177 2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.484 6.248 4.159 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.987 7.896 3.714 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.423 7.570 0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.907 8.304 1.355 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.014 6.927 0.233 1.00 0.00 H new ATOM 469 N VAL A 31 5.922 3.889 3.202 1.00 0.00 N ATOM 470 CA VAL A 31 7.071 3.362 3.928 1.00 0.00 C ATOM 471 C VAL A 31 8.293 3.254 3.023 1.00 0.00 C ATOM 472 O VAL A 31 9.427 3.435 3.467 1.00 0.00 O ATOM 473 CB VAL A 31 6.767 1.976 4.529 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.400 1.971 5.195 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.851 0.901 3.456 1.00 0.00 C ATOM 0 H VAL A 31 5.060 3.361 3.336 1.00 0.00 H new ATOM 0 HA VAL A 31 7.283 4.063 4.736 1.00 0.00 H new ATOM 0 HB VAL A 31 7.516 1.757 5.290 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.203 0.984 5.614 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.381 2.714 5.993 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.635 2.212 4.457 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.634 -0.072 3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.126 1.113 2.671 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.854 0.890 3.030 1.00 0.00 H new ATOM 485 N HIS A 32 8.054 2.959 1.749 1.00 0.00 N ATOM 486 CA HIS A 32 9.135 2.828 0.778 1.00 0.00 C ATOM 487 C HIS A 32 9.566 4.196 0.258 1.00 0.00 C ATOM 488 O HIS A 32 10.730 4.577 0.375 1.00 0.00 O ATOM 489 CB HIS A 32 8.698 1.941 -0.387 1.00 0.00 C ATOM 490 CG HIS A 32 8.233 0.581 0.036 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.993 -0.265 0.815 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.077 -0.076 -0.213 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.326 -1.386 1.025 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.159 -1.296 0.412 1.00 0.00 N ATOM 0 H HIS A 32 7.122 2.806 1.365 1.00 0.00 H new ATOM 0 HA HIS A 32 9.985 2.364 1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.894 2.438 -0.930 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.531 1.831 -1.082 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.925 -0.058 1.173 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.244 0.291 -0.795 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.675 -2.231 1.599 1.00 0.00 H new