USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 173 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 66:sc= 3.38 USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 15 CYS SG : rot -40:sc= 1.27 USER MOD Set 1.4: A 28 HIS : no HD1:sc= -0.162 K(o=4.5,f=1.2) USER MOD Set 1.5: A 29 MET CE :methyl -170:sc= 0 (180deg=-0.00423) USER MOD Set 2.1: A 19 THR OG1 : rot 70:sc= 0.436 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.495 K(o=0.93,f=0.36) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 1.23 (180deg=1.15) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00188 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.969 K(o=0.97,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.880 -6.025 -3.308 1.00 0.00 N ATOM 91 CA PRO A 9 -5.300 -5.673 -4.602 1.00 0.00 C ATOM 92 C PRO A 9 -4.058 -4.772 -4.505 1.00 0.00 C ATOM 93 O PRO A 9 -3.104 -4.962 -5.262 1.00 0.00 O ATOM 94 CB PRO A 9 -6.419 -4.973 -5.379 1.00 0.00 C ATOM 95 CG PRO A 9 -7.252 -4.347 -4.266 1.00 0.00 C ATOM 96 CD PRO A 9 -7.179 -5.406 -3.182 1.00 0.00 C ATOM 0 HA PRO A 9 -4.941 -6.575 -5.098 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.028 -4.221 -6.065 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.001 -5.676 -5.975 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.839 -3.394 -3.934 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.278 -4.157 -4.582 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.304 -4.961 -2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.974 -6.142 -3.303 1.00 0.00 H new ATOM 104 N PHE A 10 -4.051 -3.801 -3.583 1.00 0.00 N ATOM 105 CA PHE A 10 -3.003 -2.782 -3.470 1.00 0.00 C ATOM 106 C PHE A 10 -2.156 -3.031 -2.234 1.00 0.00 C ATOM 107 O PHE A 10 -2.447 -2.550 -1.140 1.00 0.00 O ATOM 108 CB PHE A 10 -3.616 -1.380 -3.544 1.00 0.00 C ATOM 109 CG PHE A 10 -4.454 -1.183 -4.787 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.822 -1.145 -6.042 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.856 -1.147 -4.706 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.590 -1.098 -7.216 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.627 -1.119 -5.881 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.994 -1.091 -7.138 1.00 0.00 C ATOM 0 H PHE A 10 -4.786 -3.701 -2.883 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.318 -2.851 -4.315 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.233 -1.209 -2.662 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.819 -0.636 -3.524 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.744 -1.152 -6.103 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.341 -1.141 -3.741 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.103 -1.067 -8.179 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.705 -1.119 -5.819 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.586 -1.064 -8.041 1.00 0.00 H new ATOM 124 N LYS A 11 -1.099 -3.807 -2.460 1.00 0.00 N ATOM 125 CA LYS A 11 -0.065 -4.210 -1.507 1.00 0.00 C ATOM 126 C LYS A 11 1.156 -3.292 -1.677 1.00 0.00 C ATOM 127 O LYS A 11 1.725 -3.197 -2.768 1.00 0.00 O ATOM 128 CB LYS A 11 0.213 -5.713 -1.743 1.00 0.00 C ATOM 129 CG LYS A 11 0.977 -6.479 -0.646 1.00 0.00 C ATOM 130 CD LYS A 11 2.390 -5.951 -0.404 1.00 0.00 C ATOM 131 CE LYS A 11 3.268 -6.956 0.343 1.00 0.00 C ATOM 132 NZ LYS A 11 4.617 -6.384 0.573 1.00 0.00 N ATOM 0 H LYS A 11 -0.929 -4.201 -3.385 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.369 -4.097 -0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.744 -6.211 -1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.774 -5.809 -2.672 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.413 -6.423 0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.034 -7.532 -0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.853 -5.709 -1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.336 -5.025 0.168 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.807 -7.215 1.296 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.349 -7.878 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.285 -7.149 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.933 -5.885 -0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.580 -5.716 1.369 1.00 0.00 H new ATOM 146 N CYS A 12 1.531 -2.618 -0.594 1.00 0.00 N ATOM 147 CA CYS A 12 2.701 -1.743 -0.455 1.00 0.00 C ATOM 148 C CYS A 12 4.009 -2.391 -0.961 1.00 0.00 C ATOM 149 O CYS A 12 4.286 -3.573 -0.730 1.00 0.00 O ATOM 150 CB CYS A 12 2.772 -1.360 1.029 1.00 0.00 C ATOM 151 SG CYS A 12 4.248 -0.373 1.448 1.00 0.00 S ATOM 0 H CYS A 12 0.992 -2.669 0.271 1.00 0.00 H new ATOM 0 HA CYS A 12 2.591 -0.859 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.878 -0.796 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.767 -2.268 1.632 1.00 0.00 H new ATOM 0 HG CYS A 12 4.182 0.781 0.853 1.00 0.00 H new ATOM 156 N SER A 13 4.839 -1.606 -1.648 1.00 0.00 N ATOM 157 CA SER A 13 6.125 -2.056 -2.199 1.00 0.00 C ATOM 158 C SER A 13 7.241 -2.176 -1.147 1.00 0.00 C ATOM 159 O SER A 13 8.329 -2.665 -1.465 1.00 0.00 O ATOM 160 CB SER A 13 6.548 -1.137 -3.352 1.00 0.00 C ATOM 161 OG SER A 13 6.634 0.215 -2.926 1.00 0.00 O ATOM 0 H SER A 13 4.637 -0.625 -1.842 1.00 0.00 H new ATOM 0 HA SER A 13 5.971 -3.068 -2.574 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.513 -1.460 -3.743 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.830 -1.219 -4.168 1.00 0.00 H new ATOM 0 HG SER A 13 6.907 0.779 -3.680 1.00 0.00 H new ATOM 167 N LEU A 14 6.984 -1.754 0.099 1.00 0.00 N ATOM 168 CA LEU A 14 7.985 -1.628 1.169 1.00 0.00 C ATOM 169 C LEU A 14 7.655 -2.479 2.401 1.00 0.00 C ATOM 170 O LEU A 14 8.556 -3.083 2.990 1.00 0.00 O ATOM 171 CB LEU A 14 8.085 -0.149 1.587 1.00 0.00 C ATOM 172 CG LEU A 14 8.344 0.825 0.425 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.255 2.262 0.928 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.713 0.609 -0.218 1.00 0.00 C ATOM 0 H LEU A 14 6.048 -1.483 0.399 1.00 0.00 H new ATOM 0 HA LEU A 14 8.933 -1.993 0.773 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.159 0.138 2.086 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.887 -0.044 2.318 1.00 0.00 H new ATOM 0 HG LEU A 14 7.582 0.634 -0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.439 2.949 0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.261 2.444 1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.001 2.422 1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.849 1.320 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.493 0.759 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.775 -0.407 -0.609 1.00 0.00 H new ATOM 186 N CYS A 15 6.372 -2.518 2.781 1.00 0.00 N ATOM 187 CA CYS A 15 5.874 -3.223 3.969 1.00 0.00 C ATOM 188 C CYS A 15 4.702 -4.180 3.678 1.00 0.00 C ATOM 189 O CYS A 15 4.305 -4.394 2.532 1.00 0.00 O ATOM 190 CB CYS A 15 5.595 -2.199 5.083 1.00 0.00 C ATOM 191 SG CYS A 15 4.045 -1.304 4.875 1.00 0.00 S ATOM 0 H CYS A 15 5.633 -2.049 2.258 1.00 0.00 H new ATOM 0 HA CYS A 15 6.652 -3.900 4.322 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.580 -2.715 6.043 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.416 -1.483 5.119 1.00 0.00 H new ATOM 0 HG CYS A 15 3.880 -1.008 3.620 1.00 0.00 H new ATOM 196 N GLU A 16 4.172 -4.804 4.731 1.00 0.00 N ATOM 197 CA GLU A 16 3.067 -5.774 4.668 1.00 0.00 C ATOM 198 C GLU A 16 1.673 -5.116 4.643 1.00 0.00 C ATOM 199 O GLU A 16 0.648 -5.800 4.705 1.00 0.00 O ATOM 200 CB GLU A 16 3.253 -6.813 5.793 1.00 0.00 C ATOM 201 CG GLU A 16 2.596 -8.172 5.507 1.00 0.00 C ATOM 202 CD GLU A 16 2.958 -9.197 6.598 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.270 -9.245 7.648 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.929 -9.973 6.415 1.00 0.00 O ATOM 0 H GLU A 16 4.507 -4.647 5.682 1.00 0.00 H new ATOM 0 HA GLU A 16 3.108 -6.296 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.319 -6.965 5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.840 -6.409 6.718 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.514 -8.054 5.458 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.921 -8.540 4.534 1.00 0.00 H new ATOM 211 N TYR A 17 1.611 -3.790 4.510 1.00 0.00 N ATOM 212 CA TYR A 17 0.357 -3.069 4.309 1.00 0.00 C ATOM 213 C TYR A 17 -0.314 -3.416 2.976 1.00 0.00 C ATOM 214 O TYR A 17 0.337 -3.464 1.928 1.00 0.00 O ATOM 215 CB TYR A 17 0.642 -1.572 4.386 1.00 0.00 C ATOM 216 CG TYR A 17 -0.580 -0.686 4.181 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.959 -0.299 2.881 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.338 -0.253 5.287 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.085 0.522 2.678 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.458 0.579 5.092 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.835 0.966 3.786 1.00 0.00 C ATOM 222 OH TYR A 17 -3.907 1.775 3.587 1.00 0.00 O ATOM 0 H TYR A 17 2.432 -3.186 4.539 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.340 -3.368 5.092 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.079 -1.348 5.359 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.390 -1.318 3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.381 -0.635 2.033 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.060 -0.559 6.285 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.373 0.810 1.678 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.029 0.922 5.942 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.318 1.992 4.450 1.00 0.00 H new ATOM 232 N ALA A 18 -1.635 -3.597 3.006 1.00 0.00 N ATOM 233 CA ALA A 18 -2.451 -3.702 1.804 1.00 0.00 C ATOM 234 C ALA A 18 -3.883 -3.186 2.013 1.00 0.00 C ATOM 235 O ALA A 18 -4.411 -3.205 3.128 1.00 0.00 O ATOM 236 CB ALA A 18 -2.441 -5.147 1.298 1.00 0.00 C ATOM 0 H ALA A 18 -2.168 -3.675 3.872 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.011 -3.056 1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.052 -5.222 0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.418 -5.445 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.845 -5.805 2.067 1.00 0.00 H new ATOM 242 N THR A 19 -4.520 -2.746 0.926 1.00 0.00 N ATOM 243 CA THR A 19 -5.873 -2.167 0.917 1.00 0.00 C ATOM 244 C THR A 19 -6.642 -2.502 -0.370 1.00 0.00 C ATOM 245 O THR A 19 -6.048 -2.842 -1.396 1.00 0.00 O ATOM 246 CB THR A 19 -5.785 -0.647 1.145 1.00 0.00 C ATOM 247 OG1 THR A 19 -7.074 -0.063 1.182 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.960 0.067 0.083 1.00 0.00 C ATOM 0 H THR A 19 -4.099 -2.782 -0.003 1.00 0.00 H new ATOM 0 HA THR A 19 -6.441 -2.615 1.732 1.00 0.00 H new ATOM 0 HB THR A 19 -5.286 -0.523 2.106 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.535 -0.340 2.001 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.935 1.135 0.299 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.944 -0.327 0.086 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.409 -0.095 -0.897 1.00 0.00 H new ATOM 256 N ARG A 20 -7.980 -2.398 -0.320 1.00 0.00 N ATOM 257 CA ARG A 20 -8.902 -2.549 -1.462 1.00 0.00 C ATOM 258 C ARG A 20 -8.982 -1.306 -2.367 1.00 0.00 C ATOM 259 O ARG A 20 -9.530 -1.411 -3.465 1.00 0.00 O ATOM 260 CB ARG A 20 -10.299 -2.969 -0.957 1.00 0.00 C ATOM 261 CG ARG A 20 -10.370 -4.322 -0.212 1.00 0.00 C ATOM 262 CD ARG A 20 -10.009 -5.576 -1.032 1.00 0.00 C ATOM 263 NE ARG A 20 -10.897 -5.770 -2.195 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.953 -6.823 -2.994 1.00 0.00 C ATOM 265 NH1 ARG A 20 -10.206 -7.882 -2.840 1.00 0.00 N ATOM 266 NH2 ARG A 20 -11.785 -6.832 -3.996 1.00 0.00 N ATOM 0 H ARG A 20 -8.471 -2.198 0.552 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.492 -3.336 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.673 -2.190 -0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.975 -3.011 -1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.703 -4.273 0.649 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.381 -4.446 0.175 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.978 -5.496 -1.376 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.063 -6.454 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.540 -5.007 -2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.536 -7.926 -2.072 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.292 -8.665 -3.487 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.391 -6.029 -4.163 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.831 -7.642 -4.614 1.00 0.00 H new ATOM 280 N SER A 21 -8.413 -0.165 -1.957 1.00 0.00 N ATOM 281 CA SER A 21 -8.496 1.117 -2.687 1.00 0.00 C ATOM 282 C SER A 21 -7.120 1.740 -2.953 1.00 0.00 C ATOM 283 O SER A 21 -6.376 2.049 -2.021 1.00 0.00 O ATOM 284 CB SER A 21 -9.372 2.111 -1.911 1.00 0.00 C ATOM 285 OG SER A 21 -10.695 1.610 -1.776 1.00 0.00 O ATOM 0 H SER A 21 -7.872 -0.101 -1.095 1.00 0.00 H new ATOM 0 HA SER A 21 -8.945 0.899 -3.656 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.943 2.290 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.391 3.070 -2.430 1.00 0.00 H new ATOM 0 HG SER A 21 -11.240 2.255 -1.278 1.00 0.00 H new ATOM 291 N LYS A 22 -6.788 1.993 -4.226 1.00 0.00 N ATOM 292 CA LYS A 22 -5.475 2.534 -4.644 1.00 0.00 C ATOM 293 C LYS A 22 -5.180 3.932 -4.089 1.00 0.00 C ATOM 294 O LYS A 22 -4.030 4.238 -3.777 1.00 0.00 O ATOM 295 CB LYS A 22 -5.351 2.479 -6.178 1.00 0.00 C ATOM 296 CG LYS A 22 -6.285 3.440 -6.937 1.00 0.00 C ATOM 297 CD LYS A 22 -6.324 3.168 -8.450 1.00 0.00 C ATOM 298 CE LYS A 22 -4.950 3.334 -9.115 1.00 0.00 C ATOM 299 NZ LYS A 22 -5.031 3.148 -10.588 1.00 0.00 N ATOM 0 H LYS A 22 -7.424 1.829 -5.006 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.708 1.896 -4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.321 2.703 -6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.555 1.460 -6.509 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.293 3.354 -6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.959 4.466 -6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.688 2.155 -8.624 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.035 3.848 -8.919 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.555 4.326 -8.894 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.251 2.611 -8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.086 3.267 -11.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.385 2.193 -10.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.679 3.854 -10.992 1.00 0.00 H new ATOM 313 N SER A 23 -6.214 4.748 -3.892 1.00 0.00 N ATOM 314 CA SER A 23 -6.144 6.067 -3.244 1.00 0.00 C ATOM 315 C SER A 23 -5.764 5.984 -1.760 1.00 0.00 C ATOM 316 O SER A 23 -5.073 6.867 -1.247 1.00 0.00 O ATOM 317 CB SER A 23 -7.498 6.770 -3.395 1.00 0.00 C ATOM 318 OG SER A 23 -8.548 5.927 -2.937 1.00 0.00 O ATOM 0 H SER A 23 -7.159 4.505 -4.188 1.00 0.00 H new ATOM 0 HA SER A 23 -5.356 6.635 -3.738 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.497 7.701 -2.828 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.664 7.033 -4.440 1.00 0.00 H new ATOM 0 HG SER A 23 -9.406 6.389 -3.038 1.00 0.00 H new ATOM 324 N ASN A 24 -6.151 4.902 -1.076 1.00 0.00 N ATOM 325 CA ASN A 24 -5.786 4.636 0.315 1.00 0.00 C ATOM 326 C ASN A 24 -4.337 4.127 0.420 1.00 0.00 C ATOM 327 O ASN A 24 -3.580 4.611 1.261 1.00 0.00 O ATOM 328 CB ASN A 24 -6.817 3.661 0.905 1.00 0.00 C ATOM 329 CG ASN A 24 -6.730 3.528 2.418 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.435 4.465 3.148 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.040 2.364 2.932 1.00 0.00 N ATOM 0 H ASN A 24 -6.738 4.174 -1.484 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.810 5.555 0.901 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.818 3.996 0.635 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.677 2.679 0.453 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.036 2.236 3.944 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.285 1.585 2.320 1.00 0.00 H new ATOM 338 N LEU A 25 -3.897 3.247 -0.496 1.00 0.00 N ATOM 339 CA LEU A 25 -2.479 2.873 -0.589 1.00 0.00 C ATOM 340 C LEU A 25 -1.603 4.099 -0.875 1.00 0.00 C ATOM 341 O LEU A 25 -0.618 4.321 -0.182 1.00 0.00 O ATOM 342 CB LEU A 25 -2.230 1.754 -1.624 1.00 0.00 C ATOM 343 CG LEU A 25 -0.734 1.382 -1.722 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.112 1.000 -0.379 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.456 0.238 -2.695 1.00 0.00 C ATOM 0 H LEU A 25 -4.500 2.785 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.194 2.470 0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.806 0.871 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.588 2.077 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.275 2.299 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.939 0.751 -0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.195 1.839 0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.636 0.138 0.033 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.614 0.029 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.994 -0.653 -2.372 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.789 0.521 -3.694 1.00 0.00 H new ATOM 357 N LYS A 26 -1.987 4.944 -1.832 1.00 0.00 N ATOM 358 CA LYS A 26 -1.287 6.207 -2.149 1.00 0.00 C ATOM 359 C LYS A 26 -1.080 7.086 -0.910 1.00 0.00 C ATOM 360 O LYS A 26 -0.016 7.685 -0.747 1.00 0.00 O ATOM 361 CB LYS A 26 -2.069 6.921 -3.269 1.00 0.00 C ATOM 362 CG LYS A 26 -1.477 8.263 -3.749 1.00 0.00 C ATOM 363 CD LYS A 26 -1.921 9.526 -2.986 1.00 0.00 C ATOM 364 CE LYS A 26 -3.441 9.749 -3.036 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.823 11.052 -2.430 1.00 0.00 N ATOM 0 H LYS A 26 -2.802 4.776 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.279 5.990 -2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.137 6.249 -4.124 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.086 7.098 -2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.391 8.195 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.734 8.392 -4.800 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.604 9.447 -1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.417 10.396 -3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.780 9.715 -4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.946 8.940 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.855 11.169 -2.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.521 11.074 -1.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.361 11.825 -2.950 1.00 0.00 H new ATOM 379 N ALA A 27 -2.054 7.116 0.000 1.00 0.00 N ATOM 380 CA ALA A 27 -1.954 7.848 1.263 1.00 0.00 C ATOM 381 C ALA A 27 -0.991 7.167 2.254 1.00 0.00 C ATOM 382 O ALA A 27 -0.213 7.842 2.929 1.00 0.00 O ATOM 383 CB ALA A 27 -3.359 7.993 1.854 1.00 0.00 C ATOM 0 H ALA A 27 -2.942 6.629 -0.120 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.534 8.835 1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.303 8.537 2.797 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.992 8.541 1.156 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.783 7.005 2.030 1.00 0.00 H new ATOM 389 N HIS A 28 -0.984 5.832 2.296 1.00 0.00 N ATOM 390 CA HIS A 28 -0.024 5.036 3.064 1.00 0.00 C ATOM 391 C HIS A 28 1.424 5.195 2.555 1.00 0.00 C ATOM 392 O HIS A 28 2.346 5.326 3.358 1.00 0.00 O ATOM 393 CB HIS A 28 -0.477 3.574 3.062 1.00 0.00 C ATOM 394 CG HIS A 28 0.580 2.644 3.585 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.795 2.328 4.903 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.566 2.047 2.849 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.882 1.551 4.973 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.405 1.345 3.738 1.00 0.00 N ATOM 0 H HIS A 28 -1.660 5.263 1.786 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.008 5.406 4.089 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.377 3.475 3.669 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.744 3.281 2.047 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.681 2.103 1.777 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.288 1.144 5.887 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.232 0.797 3.502 1.00 0.00 H new ATOM 406 N MET A 29 1.649 5.246 1.239 1.00 0.00 N ATOM 407 CA MET A 29 2.991 5.417 0.661 1.00 0.00 C ATOM 408 C MET A 29 3.620 6.772 1.021 1.00 0.00 C ATOM 409 O MET A 29 4.839 6.863 1.169 1.00 0.00 O ATOM 410 CB MET A 29 2.953 5.213 -0.864 1.00 0.00 C ATOM 411 CG MET A 29 2.493 3.806 -1.272 1.00 0.00 C ATOM 412 SD MET A 29 3.297 2.407 -0.457 1.00 0.00 S ATOM 413 CE MET A 29 4.976 2.576 -1.092 1.00 0.00 C ATOM 0 H MET A 29 0.908 5.170 0.542 1.00 0.00 H new ATOM 0 HA MET A 29 3.629 4.651 1.101 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.283 5.950 -1.307 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.946 5.397 -1.274 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.421 3.734 -1.088 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.640 3.701 -2.347 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.556 1.691 -0.828 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.946 2.680 -2.177 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.443 3.459 -0.656 1.00 0.00 H new ATOM 423 N ASN A 30 2.799 7.797 1.271 1.00 0.00 N ATOM 424 CA ASN A 30 3.242 9.094 1.795 1.00 0.00 C ATOM 425 C ASN A 30 3.645 9.057 3.289 1.00 0.00 C ATOM 426 O ASN A 30 4.279 10.000 3.770 1.00 0.00 O ATOM 427 CB ASN A 30 2.160 10.150 1.502 1.00 0.00 C ATOM 428 CG ASN A 30 2.231 10.677 0.076 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.856 11.693 -0.200 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.614 10.023 -0.881 1.00 0.00 N ATOM 0 H ASN A 30 1.793 7.749 1.113 1.00 0.00 H new ATOM 0 HA ASN A 30 4.162 9.369 1.279 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.176 9.715 1.677 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.270 10.981 2.199 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.659 10.363 -1.842 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.090 9.175 -0.664 1.00 0.00 H new