USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 181 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 15 CYS SG : rot 69:sc= -1.24 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.273 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.2 K(o=-8.3,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.58! C(o=-8.3!,f=-14!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -132:sc= -0.408 (180deg=-2.7!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= -0.066 (180deg=-0.329) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.16 K(o=-0.16,f=-2.4!) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0158 F(o=-0.71,f=-0.016) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.314 F(o=-1.1,f=-0.31) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.53 K(o=-2.5,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.936 -3.600 -2.722 1.00 0.00 N ATOM 136 CA TYR A 13 -1.740 -2.901 -2.267 1.00 0.00 C ATOM 137 C TYR A 13 -0.602 -3.882 -2.003 1.00 0.00 C ATOM 138 O TYR A 13 -0.426 -4.360 -0.882 1.00 0.00 O ATOM 139 CB TYR A 13 -2.042 -2.100 -0.999 1.00 0.00 C ATOM 140 CG TYR A 13 -2.927 -0.898 -1.239 1.00 0.00 C ATOM 141 CD1 TYR A 13 -3.639 -0.760 -2.425 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.050 0.101 -0.282 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.448 0.337 -2.649 1.00 0.00 C ATOM 144 CE2 TYR A 13 -3.858 1.201 -0.497 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.555 1.315 -1.682 1.00 0.00 C ATOM 146 OH TYR A 13 -5.359 2.409 -1.900 1.00 0.00 O ATOM 0 HA TYR A 13 -1.429 -2.216 -3.056 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.522 -2.755 -0.271 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.103 -1.767 -0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.558 -1.524 -3.184 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.505 0.017 0.646 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.994 0.429 -3.576 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.943 1.968 0.259 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.323 3.002 -1.120 1.00 0.00 H new ATOM 156 N LYS A 14 0.169 -4.178 -3.044 1.00 0.00 N ATOM 157 CA LYS A 14 1.292 -5.101 -2.927 1.00 0.00 C ATOM 158 C LYS A 14 2.595 -4.428 -3.346 1.00 0.00 C ATOM 159 O LYS A 14 2.633 -3.681 -4.324 1.00 0.00 O ATOM 160 CB LYS A 14 1.049 -6.344 -3.785 1.00 0.00 C ATOM 161 CG LYS A 14 1.846 -7.557 -3.338 1.00 0.00 C ATOM 162 CD LYS A 14 3.195 -7.625 -4.035 1.00 0.00 C ATOM 163 CE LYS A 14 3.659 -9.063 -4.212 1.00 0.00 C ATOM 164 NZ LYS A 14 3.501 -9.855 -2.961 1.00 0.00 N ATOM 0 H LYS A 14 0.037 -3.792 -3.979 1.00 0.00 H new ATOM 0 HA LYS A 14 1.377 -5.400 -1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.013 -6.589 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.301 -6.115 -4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.994 -7.519 -2.259 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.280 -8.464 -3.550 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.127 -7.141 -5.009 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.934 -7.072 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.089 -9.533 -5.013 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.705 -9.072 -4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.380 -10.376 -2.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.296 -9.214 -2.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.717 -10.529 -3.073 1.00 0.00 H new ATOM 178 N CYS A 15 3.661 -4.698 -2.601 1.00 0.00 N ATOM 179 CA CYS A 15 4.967 -4.120 -2.895 1.00 0.00 C ATOM 180 C CYS A 15 5.762 -5.022 -3.834 1.00 0.00 C ATOM 181 O CYS A 15 6.260 -6.072 -3.429 1.00 0.00 O ATOM 182 CB CYS A 15 5.751 -3.894 -1.601 1.00 0.00 C ATOM 183 SG CYS A 15 7.524 -3.557 -1.855 1.00 0.00 S ATOM 0 H CYS A 15 3.646 -5.314 -1.788 1.00 0.00 H new ATOM 0 HA CYS A 15 4.809 -3.161 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.307 -3.058 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.647 -4.774 -0.967 1.00 0.00 H new ATOM 0 HG CYS A 15 7.669 -2.389 -2.408 1.00 0.00 H new ATOM 188 N ASN A 16 5.878 -4.604 -5.091 1.00 0.00 N ATOM 189 CA ASN A 16 6.612 -5.374 -6.088 1.00 0.00 C ATOM 190 C ASN A 16 8.083 -5.499 -5.704 1.00 0.00 C ATOM 191 O ASN A 16 8.743 -6.479 -6.047 1.00 0.00 O ATOM 192 CB ASN A 16 6.487 -4.717 -7.464 1.00 0.00 C ATOM 193 CG ASN A 16 7.234 -5.481 -8.540 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.359 -5.131 -8.897 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.610 -6.530 -9.062 1.00 0.00 N ATOM 0 H ASN A 16 5.473 -3.736 -5.443 1.00 0.00 H new ATOM 0 HA ASN A 16 6.179 -6.374 -6.129 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.434 -4.648 -7.736 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.871 -3.698 -7.413 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.063 -7.083 -9.790 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.678 -6.783 -8.735 1.00 0.00 H new ATOM 202 N GLU A 17 8.589 -4.499 -4.989 1.00 0.00 N ATOM 203 CA GLU A 17 9.983 -4.497 -4.558 1.00 0.00 C ATOM 204 C GLU A 17 10.355 -5.830 -3.915 1.00 0.00 C ATOM 205 O GLU A 17 11.290 -6.503 -4.351 1.00 0.00 O ATOM 206 CB GLU A 17 10.233 -3.355 -3.571 1.00 0.00 C ATOM 207 CG GLU A 17 11.653 -2.816 -3.613 1.00 0.00 C ATOM 208 CD GLU A 17 12.106 -2.473 -5.019 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.609 -3.377 -5.718 1.00 0.00 O ATOM 210 OE2 GLU A 17 11.957 -1.299 -5.419 1.00 0.00 O ATOM 0 H GLU A 17 8.055 -3.681 -4.696 1.00 0.00 H new ATOM 0 HA GLU A 17 10.609 -4.350 -5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.538 -2.543 -3.784 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.015 -3.704 -2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.718 -1.926 -2.987 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.331 -3.556 -3.187 1.00 0.00 H new ATOM 217 N CYS A 18 9.617 -6.206 -2.876 1.00 0.00 N ATOM 218 CA CYS A 18 9.868 -7.457 -2.171 1.00 0.00 C ATOM 219 C CYS A 18 8.650 -8.374 -2.239 1.00 0.00 C ATOM 220 O CYS A 18 8.780 -9.584 -2.414 1.00 0.00 O ATOM 221 CB CYS A 18 10.231 -7.180 -0.711 1.00 0.00 C ATOM 222 SG CYS A 18 8.881 -6.443 0.264 1.00 0.00 S ATOM 0 H CYS A 18 8.839 -5.661 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 18 10.705 -7.958 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.537 -8.114 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.092 -6.512 -0.682 1.00 0.00 H new ATOM 0 HG CYS A 18 8.379 -5.434 -0.383 1.00 0.00 H new ATOM 227 N GLY A 19 7.466 -7.786 -2.099 1.00 0.00 N ATOM 228 CA GLY A 19 6.241 -8.564 -2.147 1.00 0.00 C ATOM 229 C GLY A 19 5.459 -8.496 -0.850 1.00 0.00 C ATOM 230 O GLY A 19 4.825 -9.471 -0.446 1.00 0.00 O ATOM 0 H GLY A 19 7.333 -6.785 -1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.616 -8.202 -2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.483 -9.604 -2.368 1.00 0.00 H new ATOM 234 N LYS A 20 5.505 -7.341 -0.194 1.00 0.00 N ATOM 235 CA LYS A 20 4.796 -7.148 1.065 1.00 0.00 C ATOM 236 C LYS A 20 3.368 -6.671 0.818 1.00 0.00 C ATOM 237 O LYS A 20 3.135 -5.764 0.019 1.00 0.00 O ATOM 238 CB LYS A 20 5.538 -6.137 1.942 1.00 0.00 C ATOM 239 CG LYS A 20 5.358 -6.375 3.431 1.00 0.00 C ATOM 240 CD LYS A 20 6.431 -7.300 3.982 1.00 0.00 C ATOM 241 CE LYS A 20 5.915 -8.112 5.160 1.00 0.00 C ATOM 242 NZ LYS A 20 4.888 -9.105 4.743 1.00 0.00 N ATOM 0 H LYS A 20 6.026 -6.525 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 20 4.756 -8.107 1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.601 -6.173 1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.190 -5.133 1.698 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.391 -5.422 3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.374 -6.807 3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.771 -7.974 3.195 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.294 -6.712 4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.748 -8.629 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.489 -7.440 5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.832 -9.865 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.963 -8.636 4.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.150 -9.509 3.821 1.00 0.00 H new ATOM 256 N VAL A 21 2.415 -7.287 1.511 1.00 0.00 N ATOM 257 CA VAL A 21 1.011 -6.923 1.369 1.00 0.00 C ATOM 258 C VAL A 21 0.523 -6.130 2.576 1.00 0.00 C ATOM 259 O VAL A 21 0.926 -6.394 3.710 1.00 0.00 O ATOM 260 CB VAL A 21 0.123 -8.169 1.195 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.340 -7.771 1.072 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.568 -8.975 -0.017 1.00 0.00 C ATOM 0 H VAL A 21 2.590 -8.040 2.176 1.00 0.00 H new ATOM 0 HA VAL A 21 0.934 -6.303 0.476 1.00 0.00 H new ATOM 0 HB VAL A 21 0.230 -8.796 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.951 -8.665 0.950 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.650 -7.240 1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.469 -7.122 0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.070 -9.852 -0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.492 -8.358 -0.912 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.602 -9.293 0.117 1.00 0.00 H new ATOM 272 N PHE A 22 -0.347 -5.157 2.327 1.00 0.00 N ATOM 273 CA PHE A 22 -0.890 -4.324 3.394 1.00 0.00 C ATOM 274 C PHE A 22 -2.376 -4.057 3.172 1.00 0.00 C ATOM 275 O PHE A 22 -2.909 -4.305 2.090 1.00 0.00 O ATOM 276 CB PHE A 22 -0.128 -3.000 3.473 1.00 0.00 C ATOM 277 CG PHE A 22 1.363 -3.160 3.395 1.00 0.00 C ATOM 278 CD1 PHE A 22 1.982 -3.425 2.184 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.146 -3.046 4.532 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.354 -3.573 2.108 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.519 -3.192 4.462 1.00 0.00 C ATOM 282 CZ PHE A 22 4.123 -3.457 3.249 1.00 0.00 C ATOM 0 H PHE A 22 -0.691 -4.926 1.395 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.772 -4.860 4.336 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.458 -2.351 2.662 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.383 -2.499 4.407 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.385 -3.517 1.289 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.679 -2.841 5.484 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.824 -3.779 1.158 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.119 -3.099 5.355 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.195 -3.573 3.193 1.00 0.00 H new ATOM 292 N THR A 23 -3.040 -3.550 4.206 1.00 0.00 N ATOM 293 CA THR A 23 -4.464 -3.251 4.127 1.00 0.00 C ATOM 294 C THR A 23 -4.701 -1.834 3.616 1.00 0.00 C ATOM 295 O THR A 23 -5.662 -1.579 2.891 1.00 0.00 O ATOM 296 CB THR A 23 -5.149 -3.411 5.497 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.565 -3.246 5.359 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.609 -2.397 6.494 1.00 0.00 C ATOM 0 H THR A 23 -2.614 -3.338 5.108 1.00 0.00 H new ATOM 0 HA THR A 23 -4.898 -3.965 3.427 1.00 0.00 H new ATOM 0 HB THR A 23 -4.935 -4.412 5.871 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.993 -3.351 6.234 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.108 -2.530 7.454 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.536 -2.545 6.619 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.795 -1.389 6.124 1.00 0.00 H new ATOM 306 N GLN A 24 -3.818 -0.917 3.998 1.00 0.00 N ATOM 307 CA GLN A 24 -3.932 0.474 3.578 1.00 0.00 C ATOM 308 C GLN A 24 -2.691 0.914 2.807 1.00 0.00 C ATOM 309 O GLN A 24 -1.683 0.210 2.783 1.00 0.00 O ATOM 310 CB GLN A 24 -4.140 1.381 4.792 1.00 0.00 C ATOM 311 CG GLN A 24 -5.536 1.291 5.387 1.00 0.00 C ATOM 312 CD GLN A 24 -5.974 2.584 6.046 1.00 0.00 C ATOM 313 OE1 GLN A 24 -5.430 3.652 5.767 1.00 0.00 O ATOM 314 NE2 GLN A 24 -6.963 2.493 6.928 1.00 0.00 N ATOM 0 H GLN A 24 -3.016 -1.112 4.597 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.796 0.558 2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.410 1.121 5.559 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.944 2.413 4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.245 1.029 4.602 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.563 0.486 6.122 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.385 1.587 7.129 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.300 3.330 7.404 1.00 0.00 H new ATOM 323 N ASN A 25 -2.774 2.082 2.178 1.00 0.00 N ATOM 324 CA ASN A 25 -1.658 2.614 1.406 1.00 0.00 C ATOM 325 C ASN A 25 -0.519 3.048 2.323 1.00 0.00 C ATOM 326 O ASN A 25 0.604 2.555 2.212 1.00 0.00 O ATOM 327 CB ASN A 25 -2.120 3.798 0.553 1.00 0.00 C ATOM 328 CG ASN A 25 -0.958 4.612 0.017 1.00 0.00 C ATOM 329 OD1 ASN A 25 -0.117 3.981 -0.794 1.00 0.00 O flip ATOM 330 ND2 ASN A 25 -0.819 5.795 0.328 1.00 0.00 N flip ATOM 0 H ASN A 25 -3.602 2.677 2.188 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.292 1.823 0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.718 3.430 -0.281 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.767 4.442 1.149 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.490 6.240 0.955 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.033 6.330 -0.041 1.00 0.00 H new ATOM 337 N SER A 26 -0.816 3.973 3.230 1.00 0.00 N ATOM 338 CA SER A 26 0.183 4.476 4.165 1.00 0.00 C ATOM 339 C SER A 26 1.111 3.355 4.624 1.00 0.00 C ATOM 340 O SER A 26 2.304 3.570 4.841 1.00 0.00 O ATOM 341 CB SER A 26 -0.497 5.118 5.375 1.00 0.00 C ATOM 342 OG SER A 26 0.454 5.719 6.236 1.00 0.00 O ATOM 0 H SER A 26 -1.741 4.389 3.337 1.00 0.00 H new ATOM 0 HA SER A 26 0.779 5.230 3.650 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.212 5.868 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.061 4.363 5.922 1.00 0.00 H new ATOM 0 HG SER A 26 -0.007 6.123 7.001 1.00 0.00 H new ATOM 348 N HIS A 27 0.553 2.157 4.770 1.00 0.00 N ATOM 349 CA HIS A 27 1.330 1.001 5.202 1.00 0.00 C ATOM 350 C HIS A 27 2.287 0.547 4.104 1.00 0.00 C ATOM 351 O HIS A 27 3.460 0.274 4.363 1.00 0.00 O ATOM 352 CB HIS A 27 0.399 -0.149 5.590 1.00 0.00 C ATOM 353 CG HIS A 27 -0.583 0.211 6.663 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.028 1.417 7.087 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -1.226 -0.729 7.440 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.924 1.186 8.102 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -2.026 -0.117 8.295 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.433 1.962 4.596 1.00 0.00 H new ATOM 0 HA HIS A 27 1.917 1.294 6.072 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.146 -0.478 4.706 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.000 -0.994 5.927 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.096 -1.798 7.362 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.458 1.946 8.653 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.621 -0.573 8.987 1.00 0.00 H new ATOM 365 N LEU A 28 1.780 0.468 2.879 1.00 0.00 N ATOM 366 CA LEU A 28 2.590 0.047 1.741 1.00 0.00 C ATOM 367 C LEU A 28 3.584 1.135 1.348 1.00 0.00 C ATOM 368 O LEU A 28 4.785 0.886 1.244 1.00 0.00 O ATOM 369 CB LEU A 28 1.693 -0.295 0.550 1.00 0.00 C ATOM 370 CG LEU A 28 2.373 -0.315 -0.819 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.327 -1.494 -0.923 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.335 -0.366 -1.930 1.00 0.00 C ATOM 0 H LEU A 28 0.812 0.690 2.648 1.00 0.00 H new ATOM 0 HA LEU A 28 3.149 -0.842 2.034 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.247 -1.274 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.876 0.426 0.517 1.00 0.00 H new ATOM 0 HG LEU A 28 2.949 0.603 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.802 -1.492 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.091 -1.413 -0.150 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.773 -2.423 -0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.838 -0.380 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.731 -1.267 -1.822 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.692 0.512 -1.868 1.00 0.00 H new ATOM 384 N THR A 29 3.075 2.344 1.132 1.00 0.00 N ATOM 385 CA THR A 29 3.918 3.471 0.751 1.00 0.00 C ATOM 386 C THR A 29 4.995 3.730 1.799 1.00 0.00 C ATOM 387 O THR A 29 6.132 4.058 1.464 1.00 0.00 O ATOM 388 CB THR A 29 3.087 4.753 0.557 1.00 0.00 C ATOM 389 OG1 THR A 29 3.897 5.778 -0.029 1.00 0.00 O ATOM 390 CG2 THR A 29 2.525 5.241 1.885 1.00 0.00 C ATOM 0 H THR A 29 2.083 2.568 1.214 1.00 0.00 H new ATOM 0 HA THR A 29 4.391 3.207 -0.195 1.00 0.00 H new ATOM 0 HB THR A 29 2.255 4.523 -0.109 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.361 6.589 -0.150 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.942 6.147 1.722 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.885 4.470 2.315 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.345 5.455 2.570 1.00 0.00 H new ATOM 398 N ASN A 30 4.628 3.581 3.067 1.00 0.00 N ATOM 399 CA ASN A 30 5.564 3.799 4.164 1.00 0.00 C ATOM 400 C ASN A 30 6.610 2.690 4.215 1.00 0.00 C ATOM 401 O ASN A 30 7.691 2.867 4.778 1.00 0.00 O ATOM 402 CB ASN A 30 4.814 3.870 5.496 1.00 0.00 C ATOM 403 CG ASN A 30 5.745 4.090 6.673 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.658 3.300 6.912 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.517 5.169 7.413 1.00 0.00 N ATOM 0 H ASN A 30 3.689 3.310 3.361 1.00 0.00 H new ATOM 0 HA ASN A 30 6.073 4.747 3.991 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.085 4.679 5.457 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.256 2.946 5.645 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.111 5.371 8.217 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.748 5.796 7.177 1.00 0.00 H new ATOM 412 N HIS A 31 6.282 1.546 3.623 1.00 0.00 N ATOM 413 CA HIS A 31 7.194 0.408 3.600 1.00 0.00 C ATOM 414 C HIS A 31 8.307 0.625 2.580 1.00 0.00 C ATOM 415 O HIS A 31 9.490 0.553 2.913 1.00 0.00 O ATOM 416 CB HIS A 31 6.431 -0.877 3.274 1.00 0.00 C ATOM 417 CG HIS A 31 7.309 -1.986 2.783 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.919 -2.892 3.624 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.676 -2.334 1.528 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.626 -3.748 2.908 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.495 -3.432 1.633 1.00 0.00 N ATOM 0 H HIS A 31 5.392 1.382 3.153 1.00 0.00 H new ATOM 0 HA HIS A 31 7.644 0.314 4.588 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.901 -1.212 4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.676 -0.660 2.518 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.837 -2.900 4.641 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.380 -1.841 0.614 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.211 -4.567 3.299 1.00 0.00 H new ATOM 429 N TRP A 32 7.921 0.890 1.337 1.00 0.00 N ATOM 430 CA TRP A 32 8.887 1.116 0.268 1.00 0.00 C ATOM 431 C TRP A 32 10.077 1.925 0.772 1.00 0.00 C ATOM 432 O TRP A 32 11.177 1.834 0.228 1.00 0.00 O ATOM 433 CB TRP A 32 8.222 1.839 -0.904 1.00 0.00 C ATOM 434 CG TRP A 32 7.630 0.908 -1.918 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.537 0.106 -1.754 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.100 0.682 -3.251 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.299 -0.606 -2.905 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.243 -0.270 -3.839 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.159 1.192 -4.007 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.416 -0.720 -5.145 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.329 0.743 -5.303 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.462 -0.204 -5.862 1.00 0.00 C ATOM 0 H TRP A 32 6.946 0.954 1.045 1.00 0.00 H new ATOM 0 HA TRP A 32 9.249 0.146 -0.072 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.439 2.493 -0.521 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.958 2.477 -1.393 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.946 0.041 -0.852 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.542 -1.276 -3.042 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.832 1.924 -3.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.748 -1.451 -5.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.145 1.129 -5.895 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.621 -0.534 -6.878 1.00 0.00 H new ATOM 453 N ARG A 33 9.849 2.717 1.815 1.00 0.00 N ATOM 454 CA ARG A 33 10.903 3.544 2.391 1.00 0.00 C ATOM 455 C ARG A 33 12.153 2.715 2.669 1.00 0.00 C ATOM 456 O ARG A 33 13.263 3.107 2.308 1.00 0.00 O ATOM 457 CB ARG A 33 10.416 4.200 3.684 1.00 0.00 C ATOM 458 CG ARG A 33 9.382 5.293 3.461 1.00 0.00 C ATOM 459 CD ARG A 33 9.089 6.053 4.745 1.00 0.00 C ATOM 460 NE ARG A 33 7.770 6.680 4.720 1.00 0.00 N ATOM 461 CZ ARG A 33 7.162 7.156 5.801 1.00 0.00 C ATOM 462 NH1 ARG A 33 7.752 7.077 6.986 1.00 0.00 N ATOM 463 NH2 ARG A 33 5.962 7.713 5.698 1.00 0.00 N ATOM 0 H ARG A 33 8.944 2.803 2.278 1.00 0.00 H new ATOM 0 HA ARG A 33 11.156 4.321 1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.989 3.434 4.331 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.271 4.623 4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.742 5.986 2.701 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.461 4.852 3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.150 5.370 5.593 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.851 6.817 4.896 1.00 0.00 H new ATOM 0 HE ARG A 33 7.289 6.757 3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.675 6.650 7.069 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.283 7.443 7.815 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.505 7.776 4.788 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.496 8.078 6.529 1.00 0.00 H new ATOM 477 N ILE A 34 11.965 1.568 3.314 1.00 0.00 N ATOM 478 CA ILE A 34 13.078 0.684 3.639 1.00 0.00 C ATOM 479 C ILE A 34 13.790 0.209 2.377 1.00 0.00 C ATOM 480 O ILE A 34 14.946 -0.211 2.425 1.00 0.00 O ATOM 481 CB ILE A 34 12.605 -0.543 4.441 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.718 -1.437 3.572 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.860 -0.103 5.692 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.795 -2.903 3.938 1.00 0.00 C ATOM 0 H ILE A 34 11.053 1.229 3.622 1.00 0.00 H new ATOM 0 HA ILE A 34 13.773 1.262 4.249 1.00 0.00 H new ATOM 0 HB ILE A 34 13.479 -1.118 4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.684 -1.103 3.658 1.00 0.00 H new ATOM 0 HG13 ILE A 34 12.006 -1.316 2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.532 -0.981 6.248 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.521 0.496 6.318 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.992 0.492 5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.141 -3.477 3.281 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.821 -3.253 3.824 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.478 -3.037 4.972 1.00 0.00 H new ATOM 496 N HIS A 35 13.092 0.280 1.248 1.00 0.00 N ATOM 497 CA HIS A 35 13.659 -0.140 -0.029 1.00 0.00 C ATOM 498 C HIS A 35 14.415 1.007 -0.692 1.00 0.00 C ATOM 499 O HIS A 35 15.479 0.807 -1.278 1.00 0.00 O ATOM 500 CB HIS A 35 12.555 -0.644 -0.959 1.00 0.00 C ATOM 501 CG HIS A 35 12.030 -1.997 -0.588 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.819 -2.986 -0.039 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.786 -2.521 -0.687 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.083 -4.061 0.181 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.846 -3.805 -0.203 1.00 0.00 N ATOM 0 H HIS A 35 12.133 0.624 1.191 1.00 0.00 H new ATOM 0 HA HIS A 35 14.361 -0.951 0.162 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.732 0.070 -0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.938 -0.679 -1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.910 -2.023 -1.074 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.434 -4.991 0.603 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.062 -4.455 -0.149 1.00 0.00 H new