USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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 62:sc= 3.63 USER MOD Set 1.2: A 15 CYS SG : rot -38:sc= 1.22 USER MOD Set 1.3: A 28 HIS : no HD1:sc= 0.0897 K(o=4.9,f=1.2) USER MOD Set 2.1: A 19 THR OG1 : rot 70:sc= 0.506 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.607 K(o=1.1,f=0.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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= 0.00333 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -164:sc= 0 (180deg=-0.0333) USER MOD Single : A 30 ASN : amide:sc= 0.978 K(o=0.98,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N PRO A 9 -5.879 -6.121 -3.346 1.00 0.00 N ATOM 91 CA PRO A 9 -5.369 -5.681 -4.648 1.00 0.00 C ATOM 92 C PRO A 9 -4.127 -4.779 -4.558 1.00 0.00 C ATOM 93 O PRO A 9 -3.227 -4.903 -5.394 1.00 0.00 O ATOM 94 CB PRO A 9 -6.535 -4.959 -5.328 1.00 0.00 C ATOM 95 CG PRO A 9 -7.342 -4.434 -4.147 1.00 0.00 C ATOM 96 CD PRO A 9 -7.194 -5.550 -3.119 1.00 0.00 C ATOM 0 HA PRO A 9 -5.026 -6.543 -5.220 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.190 -4.151 -5.973 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.122 -5.635 -5.950 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.949 -3.487 -3.777 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.385 -4.264 -4.413 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.283 -5.162 -2.104 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.974 -6.302 -3.242 1.00 0.00 H new ATOM 104 N PHE A 10 -4.048 -3.891 -3.558 1.00 0.00 N ATOM 105 CA PHE A 10 -2.973 -2.902 -3.425 1.00 0.00 C ATOM 106 C PHE A 10 -2.132 -3.170 -2.185 1.00 0.00 C ATOM 107 O PHE A 10 -2.403 -2.665 -1.097 1.00 0.00 O ATOM 108 CB PHE A 10 -3.557 -1.486 -3.484 1.00 0.00 C ATOM 109 CG PHE A 10 -4.410 -1.245 -4.708 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.800 -1.181 -5.973 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.809 -1.166 -4.601 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.588 -1.063 -7.129 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.598 -1.048 -5.757 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.987 -0.999 -7.023 1.00 0.00 C ATOM 0 H PHE A 10 -4.739 -3.840 -2.809 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.285 -2.992 -4.265 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.156 -1.310 -2.591 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.742 -0.763 -3.469 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.724 -1.223 -6.056 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.278 -1.196 -3.629 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.118 -1.021 -8.100 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.673 -0.995 -5.674 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.593 -0.912 -7.913 1.00 0.00 H new ATOM 124 N LYS A 11 -1.089 -3.971 -2.403 1.00 0.00 N ATOM 125 CA LYS A 11 0.019 -4.261 -1.485 1.00 0.00 C ATOM 126 C LYS A 11 1.115 -3.198 -1.648 1.00 0.00 C ATOM 127 O LYS A 11 1.597 -2.956 -2.758 1.00 0.00 O ATOM 128 CB LYS A 11 0.515 -5.697 -1.765 1.00 0.00 C ATOM 129 CG LYS A 11 1.830 -6.128 -1.084 1.00 0.00 C ATOM 130 CD LYS A 11 1.838 -6.127 0.455 1.00 0.00 C ATOM 131 CE LYS A 11 0.874 -7.140 1.091 1.00 0.00 C ATOM 132 NZ LYS A 11 1.320 -8.547 0.900 1.00 0.00 N ATOM 0 H LYS A 11 -0.986 -4.470 -3.286 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.300 -4.216 -0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.268 -6.391 -1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.639 -5.809 -2.842 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.078 -7.133 -1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.626 -5.468 -1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.850 -6.338 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.582 -5.128 0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.785 -6.932 2.157 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.118 -7.014 0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.637 -9.191 1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.380 -8.757 -0.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.255 -8.677 1.336 1.00 0.00 H new ATOM 146 N CYS A 12 1.496 -2.590 -0.530 1.00 0.00 N ATOM 147 CA CYS A 12 2.642 -1.692 -0.373 1.00 0.00 C ATOM 148 C CYS A 12 3.944 -2.298 -0.940 1.00 0.00 C ATOM 149 O CYS A 12 4.210 -3.498 -0.818 1.00 0.00 O ATOM 150 CB CYS A 12 2.743 -1.368 1.123 1.00 0.00 C ATOM 151 SG CYS A 12 4.212 -0.373 1.545 1.00 0.00 S ATOM 0 H CYS A 12 0.985 -2.716 0.344 1.00 0.00 H new ATOM 0 HA CYS A 12 2.496 -0.778 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.847 -0.831 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.768 -2.299 1.689 1.00 0.00 H new ATOM 0 HG CYS A 12 4.149 0.773 0.935 1.00 0.00 H new ATOM 156 N SER A 13 4.767 -1.454 -1.561 1.00 0.00 N ATOM 157 CA SER A 13 6.045 -1.849 -2.172 1.00 0.00 C ATOM 158 C SER A 13 7.162 -2.081 -1.142 1.00 0.00 C ATOM 159 O SER A 13 8.243 -2.546 -1.508 1.00 0.00 O ATOM 160 CB SER A 13 6.500 -0.779 -3.176 1.00 0.00 C ATOM 161 OG SER A 13 5.505 -0.546 -4.163 1.00 0.00 O ATOM 0 H SER A 13 4.565 -0.459 -1.658 1.00 0.00 H new ATOM 0 HA SER A 13 5.866 -2.799 -2.676 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.717 0.150 -2.648 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.425 -1.097 -3.656 1.00 0.00 H new ATOM 0 HG SER A 13 5.819 0.140 -4.788 1.00 0.00 H new ATOM 167 N LEU A 14 6.920 -1.743 0.131 1.00 0.00 N ATOM 168 CA LEU A 14 7.936 -1.667 1.190 1.00 0.00 C ATOM 169 C LEU A 14 7.601 -2.530 2.412 1.00 0.00 C ATOM 170 O LEU A 14 8.497 -3.155 2.984 1.00 0.00 O ATOM 171 CB LEU A 14 8.065 -0.196 1.629 1.00 0.00 C ATOM 172 CG LEU A 14 8.324 0.793 0.477 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.247 2.225 0.987 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.683 0.572 -0.183 1.00 0.00 C ATOM 0 H LEU A 14 5.985 -1.508 0.463 1.00 0.00 H new ATOM 0 HA LEU A 14 8.870 -2.052 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.151 0.098 2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.878 -0.115 2.350 1.00 0.00 H new ATOM 0 HG LEU A 14 7.552 0.616 -0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.432 2.915 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.256 2.411 1.401 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.998 2.376 1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.818 1.294 -0.989 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.472 0.703 0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.730 -0.438 -0.589 1.00 0.00 H new ATOM 186 N CYS A 15 6.324 -2.551 2.802 1.00 0.00 N ATOM 187 CA CYS A 15 5.820 -3.275 3.975 1.00 0.00 C ATOM 188 C CYS A 15 4.636 -4.212 3.667 1.00 0.00 C ATOM 189 O CYS A 15 4.221 -4.393 2.520 1.00 0.00 O ATOM 190 CB CYS A 15 5.563 -2.271 5.113 1.00 0.00 C ATOM 191 SG CYS A 15 4.014 -1.363 4.955 1.00 0.00 S ATOM 0 H CYS A 15 5.591 -2.052 2.298 1.00 0.00 H new ATOM 0 HA CYS A 15 6.587 -3.972 4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.563 -2.806 6.063 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.388 -1.559 5.148 1.00 0.00 H new ATOM 0 HG CYS A 15 3.807 -1.072 3.705 1.00 0.00 H new ATOM 196 N GLU A 16 4.111 -4.854 4.713 1.00 0.00 N ATOM 197 CA GLU A 16 3.009 -5.822 4.634 1.00 0.00 C ATOM 198 C GLU A 16 1.618 -5.166 4.564 1.00 0.00 C ATOM 199 O GLU A 16 0.600 -5.857 4.492 1.00 0.00 O ATOM 200 CB GLU A 16 3.166 -6.839 5.782 1.00 0.00 C ATOM 201 CG GLU A 16 2.445 -8.175 5.549 1.00 0.00 C ATOM 202 CD GLU A 16 2.816 -9.195 6.645 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.183 -9.190 7.728 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.740 -10.018 6.427 1.00 0.00 O ATOM 0 H GLU A 16 4.448 -4.713 5.665 1.00 0.00 H new ATOM 0 HA GLU A 16 3.074 -6.357 3.687 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.227 -7.035 5.935 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.788 -6.392 6.702 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.367 -8.016 5.544 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.713 -8.572 4.570 1.00 0.00 H new ATOM 211 N TYR A 17 1.555 -3.832 4.532 1.00 0.00 N ATOM 212 CA TYR A 17 0.304 -3.095 4.366 1.00 0.00 C ATOM 213 C TYR A 17 -0.387 -3.405 3.035 1.00 0.00 C ATOM 214 O TYR A 17 0.243 -3.370 1.974 1.00 0.00 O ATOM 215 CB TYR A 17 0.613 -1.604 4.463 1.00 0.00 C ATOM 216 CG TYR A 17 -0.595 -0.694 4.284 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.995 -0.305 2.991 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.318 -0.241 5.406 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.111 0.537 2.809 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.427 0.611 5.231 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.826 0.998 3.931 1.00 0.00 C ATOM 222 OH TYR A 17 -3.891 1.826 3.755 1.00 0.00 O ATOM 0 H TYR A 17 2.375 -3.232 4.621 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.386 -3.402 5.152 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.063 -1.402 5.435 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.357 -1.351 3.708 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.442 -0.655 2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.022 -0.546 6.399 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.416 0.827 1.814 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.973 0.969 6.091 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.277 2.053 4.627 1.00 0.00 H new ATOM 232 N ALA A 18 -1.700 -3.637 3.074 1.00 0.00 N ATOM 233 CA ALA A 18 -2.513 -3.730 1.870 1.00 0.00 C ATOM 234 C ALA A 18 -3.950 -3.228 2.063 1.00 0.00 C ATOM 235 O ALA A 18 -4.499 -3.261 3.168 1.00 0.00 O ATOM 236 CB ALA A 18 -2.480 -5.166 1.345 1.00 0.00 C ATOM 0 H ALA A 18 -2.224 -3.765 3.940 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.078 -3.062 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.088 -5.238 0.443 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.452 -5.445 1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.876 -5.840 2.104 1.00 0.00 H new ATOM 242 N THR A 19 -4.563 -2.774 0.967 1.00 0.00 N ATOM 243 CA THR A 19 -5.908 -2.177 0.943 1.00 0.00 C ATOM 244 C THR A 19 -6.661 -2.491 -0.361 1.00 0.00 C ATOM 245 O THR A 19 -6.060 -2.882 -1.365 1.00 0.00 O ATOM 246 CB THR A 19 -5.797 -0.658 1.187 1.00 0.00 C ATOM 247 OG1 THR A 19 -7.076 -0.053 1.221 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.950 0.057 0.147 1.00 0.00 C ATOM 0 H THR A 19 -4.129 -2.811 0.045 1.00 0.00 H new ATOM 0 HA THR A 19 -6.498 -2.623 1.744 1.00 0.00 H new ATOM 0 HB THR A 19 -5.303 -0.555 2.153 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.548 -0.331 2.034 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.913 1.122 0.377 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.940 -0.352 0.157 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.389 -0.086 -0.840 1.00 0.00 H new ATOM 256 N ARG A 20 -7.991 -2.314 -0.342 1.00 0.00 N ATOM 257 CA ARG A 20 -8.903 -2.437 -1.497 1.00 0.00 C ATOM 258 C ARG A 20 -8.927 -1.204 -2.413 1.00 0.00 C ATOM 259 O ARG A 20 -9.432 -1.314 -3.532 1.00 0.00 O ATOM 260 CB ARG A 20 -10.321 -2.775 -0.993 1.00 0.00 C ATOM 261 CG ARG A 20 -10.483 -4.238 -0.540 1.00 0.00 C ATOM 262 CD ARG A 20 -10.511 -5.250 -1.701 1.00 0.00 C ATOM 263 NE ARG A 20 -11.690 -5.077 -2.575 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.898 -5.589 -2.409 1.00 0.00 C ATOM 265 NH1 ARG A 20 -13.206 -6.343 -1.391 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.837 -5.347 -3.279 1.00 0.00 N ATOM 0 H ARG A 20 -8.486 -2.070 0.516 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.518 -3.245 -2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.568 -2.116 -0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.039 -2.568 -1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.664 -4.493 0.132 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.406 -4.331 0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.604 -5.142 -2.295 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.508 -6.262 -1.296 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.557 -4.495 -3.402 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.503 -6.558 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.150 -6.718 -1.301 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.641 -4.761 -4.091 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.768 -5.743 -3.148 1.00 0.00 H new ATOM 280 N SER A 21 -8.370 -0.068 -1.984 1.00 0.00 N ATOM 281 CA SER A 21 -8.419 1.207 -2.725 1.00 0.00 C ATOM 282 C SER A 21 -7.028 1.788 -2.984 1.00 0.00 C ATOM 283 O SER A 21 -6.278 2.070 -2.047 1.00 0.00 O ATOM 284 CB SER A 21 -9.282 2.227 -1.968 1.00 0.00 C ATOM 285 OG SER A 21 -10.616 1.753 -1.842 1.00 0.00 O ATOM 0 H SER A 21 -7.864 -0.001 -1.101 1.00 0.00 H new ATOM 0 HA SER A 21 -8.867 0.995 -3.696 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.859 2.408 -0.980 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.277 3.180 -2.496 1.00 0.00 H new ATOM 0 HG SER A 21 -11.153 2.413 -1.356 1.00 0.00 H new ATOM 291 N LYS A 22 -6.692 2.041 -4.257 1.00 0.00 N ATOM 292 CA LYS A 22 -5.388 2.594 -4.677 1.00 0.00 C ATOM 293 C LYS A 22 -5.113 3.968 -4.052 1.00 0.00 C ATOM 294 O LYS A 22 -3.989 4.246 -3.638 1.00 0.00 O ATOM 295 CB LYS A 22 -5.352 2.656 -6.216 1.00 0.00 C ATOM 296 CG LYS A 22 -3.942 2.944 -6.761 1.00 0.00 C ATOM 297 CD LYS A 22 -3.917 3.154 -8.284 1.00 0.00 C ATOM 298 CE LYS A 22 -4.301 1.887 -9.060 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.244 2.109 -10.529 1.00 0.00 N ATOM 0 H LYS A 22 -7.324 1.866 -5.038 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.594 1.939 -4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.709 1.710 -6.623 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.037 3.430 -6.561 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.544 3.832 -6.271 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.283 2.115 -6.503 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.603 3.959 -8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.920 3.473 -8.587 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.628 1.074 -8.787 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.307 1.576 -8.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.509 1.233 -11.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.905 2.868 -10.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.278 2.381 -10.802 1.00 0.00 H new ATOM 313 N SER A 23 -6.152 4.791 -3.907 1.00 0.00 N ATOM 314 CA SER A 23 -6.119 6.098 -3.231 1.00 0.00 C ATOM 315 C SER A 23 -5.805 6.010 -1.730 1.00 0.00 C ATOM 316 O SER A 23 -5.209 6.934 -1.174 1.00 0.00 O ATOM 317 CB SER A 23 -7.471 6.795 -3.432 1.00 0.00 C ATOM 318 OG SER A 23 -8.531 5.943 -3.017 1.00 0.00 O ATOM 0 H SER A 23 -7.077 4.561 -4.269 1.00 0.00 H new ATOM 0 HA SER A 23 -5.306 6.669 -3.681 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.497 7.724 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.598 7.061 -4.481 1.00 0.00 H new ATOM 0 HG SER A 23 -9.388 6.399 -3.149 1.00 0.00 H new ATOM 324 N ASN A 24 -6.143 4.895 -1.076 1.00 0.00 N ATOM 325 CA ASN A 24 -5.805 4.633 0.324 1.00 0.00 C ATOM 326 C ASN A 24 -4.357 4.133 0.460 1.00 0.00 C ATOM 327 O ASN A 24 -3.617 4.624 1.313 1.00 0.00 O ATOM 328 CB ASN A 24 -6.837 3.655 0.903 1.00 0.00 C ATOM 329 CG ASN A 24 -6.763 3.538 2.417 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.523 4.493 3.143 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.018 2.364 2.940 1.00 0.00 N ATOM 0 H ASN A 24 -6.668 4.137 -1.513 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.850 5.556 0.902 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.837 3.981 0.618 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.684 2.671 0.460 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.017 2.246 3.953 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.218 1.568 2.334 1.00 0.00 H new ATOM 338 N LEU A 25 -3.900 3.243 -0.436 1.00 0.00 N ATOM 339 CA LEU A 25 -2.483 2.863 -0.497 1.00 0.00 C ATOM 340 C LEU A 25 -1.588 4.079 -0.765 1.00 0.00 C ATOM 341 O LEU A 25 -0.615 4.293 -0.054 1.00 0.00 O ATOM 342 CB LEU A 25 -2.227 1.743 -1.529 1.00 0.00 C ATOM 343 CG LEU A 25 -0.731 1.377 -1.627 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.101 1.021 -0.279 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.470 0.225 -2.589 1.00 0.00 C ATOM 0 H LEU A 25 -4.490 2.776 -1.125 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.219 2.464 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.799 0.858 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.587 2.062 -2.507 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.264 2.286 -2.006 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.951 0.774 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.185 1.871 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.619 0.163 0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.598 0.010 -2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.009 -0.660 -2.251 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.812 0.499 -3.587 1.00 0.00 H new ATOM 357 N LYS A 26 -1.943 4.922 -1.732 1.00 0.00 N ATOM 358 CA LYS A 26 -1.248 6.192 -2.033 1.00 0.00 C ATOM 359 C LYS A 26 -1.011 7.035 -0.770 1.00 0.00 C ATOM 360 O LYS A 26 0.082 7.564 -0.556 1.00 0.00 O ATOM 361 CB LYS A 26 -2.116 6.963 -3.039 1.00 0.00 C ATOM 362 CG LYS A 26 -1.529 8.315 -3.486 1.00 0.00 C ATOM 363 CD LYS A 26 -2.630 9.229 -4.041 1.00 0.00 C ATOM 364 CE LYS A 26 -3.472 9.859 -2.919 1.00 0.00 C ATOM 365 NZ LYS A 26 -4.465 10.825 -3.459 1.00 0.00 N ATOM 0 H LYS A 26 -2.738 4.746 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.263 5.978 -2.447 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.270 6.339 -3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.097 7.136 -2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.038 8.800 -2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.767 8.152 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.178 10.018 -4.642 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.279 8.655 -4.703 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.989 9.074 -2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.816 10.367 -2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.016 11.231 -2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.969 11.586 -3.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.106 10.334 -4.115 1.00 0.00 H new ATOM 379 N ALA A 27 -2.025 7.116 0.090 1.00 0.00 N ATOM 380 CA ALA A 27 -1.970 7.845 1.360 1.00 0.00 C ATOM 381 C ALA A 27 -1.037 7.170 2.384 1.00 0.00 C ATOM 382 O ALA A 27 -0.324 7.855 3.119 1.00 0.00 O ATOM 383 CB ALA A 27 -3.395 7.988 1.906 1.00 0.00 C ATOM 0 H ALA A 27 -2.926 6.669 -0.078 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.546 8.833 1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.370 8.529 2.852 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.006 8.538 1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.825 6.999 2.065 1.00 0.00 H new ATOM 389 N HIS A 28 -0.977 5.837 2.389 1.00 0.00 N ATOM 390 CA HIS A 28 -0.008 5.055 3.160 1.00 0.00 C ATOM 391 C HIS A 28 1.438 5.226 2.646 1.00 0.00 C ATOM 392 O HIS A 28 2.355 5.417 3.443 1.00 0.00 O ATOM 393 CB HIS A 28 -0.462 3.590 3.178 1.00 0.00 C ATOM 394 CG HIS A 28 0.595 2.660 3.705 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.808 2.352 5.025 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.559 2.026 2.969 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.871 1.541 5.098 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.379 1.309 3.862 1.00 0.00 N ATOM 0 H HIS A 28 -1.616 5.257 1.844 1.00 0.00 H new ATOM 0 HA HIS A 28 0.018 5.430 4.183 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.358 3.499 3.792 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.736 3.287 2.168 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.671 2.068 1.896 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.269 1.129 6.014 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.188 0.734 3.627 1.00 0.00 H new ATOM 406 N MET A 29 1.667 5.227 1.328 1.00 0.00 N ATOM 407 CA MET A 29 3.000 5.411 0.725 1.00 0.00 C ATOM 408 C MET A 29 3.606 6.790 1.024 1.00 0.00 C ATOM 409 O MET A 29 4.823 6.920 1.161 1.00 0.00 O ATOM 410 CB MET A 29 2.936 5.167 -0.792 1.00 0.00 C ATOM 411 CG MET A 29 2.489 3.744 -1.155 1.00 0.00 C ATOM 412 SD MET A 29 3.365 2.386 -0.350 1.00 0.00 S ATOM 413 CE MET A 29 4.994 2.572 -1.093 1.00 0.00 C ATOM 0 H MET A 29 0.926 5.099 0.639 1.00 0.00 H new ATOM 0 HA MET A 29 3.660 4.675 1.184 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.247 5.883 -1.240 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.918 5.355 -1.226 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.429 3.651 -0.921 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.589 3.621 -2.233 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.573 1.663 -0.933 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.888 2.751 -2.163 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.509 3.416 -0.634 1.00 0.00 H new ATOM 423 N ASN A 30 2.768 7.811 1.229 1.00 0.00 N ATOM 424 CA ASN A 30 3.211 9.130 1.693 1.00 0.00 C ATOM 425 C ASN A 30 3.821 9.083 3.113 1.00 0.00 C ATOM 426 O ASN A 30 4.743 9.851 3.392 1.00 0.00 O ATOM 427 CB ASN A 30 2.047 10.134 1.586 1.00 0.00 C ATOM 428 CG ASN A 30 1.961 10.770 0.208 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.437 11.873 -0.018 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.380 10.107 -0.766 1.00 0.00 N ATOM 0 H ASN A 30 1.761 7.746 1.078 1.00 0.00 H new ATOM 0 HA ASN A 30 4.019 9.469 1.044 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.109 9.625 1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.172 10.914 2.337 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.329 10.513 -1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.980 9.186 -0.588 1.00 0.00 H new