USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 Single : A 6 ASN : amide:sc= -0.0832 X(o=-0.083,f=-0.41) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.0996 K(o=-0.1,f=-0.68) USER MOD Single : A 21 THR OG1 : rot 87:sc= 0.945 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.845 -0.711 -2.793 1.00 0.00 N ATOM 81 CA ASN A 6 -10.718 0.162 -3.247 1.00 0.00 C ATOM 82 C ASN A 6 -9.916 0.662 -2.038 1.00 0.00 C ATOM 83 O ASN A 6 -8.704 0.735 -2.083 1.00 0.00 O ATOM 84 CB ASN A 6 -11.387 1.331 -3.977 1.00 0.00 C ATOM 85 CG ASN A 6 -12.074 0.817 -5.247 1.00 0.00 C ATOM 86 OD1 ASN A 6 -13.099 0.170 -5.176 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.549 1.074 -6.413 1.00 0.00 N ATOM 0 HA ASN A 6 -10.018 -0.368 -3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.117 1.810 -3.325 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.644 2.086 -4.233 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.999 0.732 -7.262 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.688 1.617 -6.476 1.00 0.00 H new ATOM 94 N SER A 7 -10.584 0.993 -0.954 1.00 0.00 N ATOM 95 CA SER A 7 -9.858 1.472 0.266 1.00 0.00 C ATOM 96 C SER A 7 -8.858 0.402 0.725 1.00 0.00 C ATOM 97 O SER A 7 -7.704 0.687 0.982 1.00 0.00 O ATOM 98 CB SER A 7 -10.946 1.687 1.323 1.00 0.00 C ATOM 99 OG SER A 7 -10.421 2.462 2.394 1.00 0.00 O ATOM 0 H SER A 7 -11.599 0.951 -0.864 1.00 0.00 H new ATOM 0 HA SER A 7 -9.292 2.386 0.084 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.803 2.194 0.880 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.301 0.726 1.695 1.00 0.00 H new ATOM 0 HG SER A 7 -11.117 2.601 3.069 1.00 0.00 H new ATOM 105 N TYR A 8 -9.296 -0.832 0.811 1.00 0.00 N ATOM 106 CA TYR A 8 -8.378 -1.934 1.234 1.00 0.00 C ATOM 107 C TYR A 8 -7.333 -2.193 0.136 1.00 0.00 C ATOM 108 O TYR A 8 -6.167 -2.392 0.415 1.00 0.00 O ATOM 109 CB TYR A 8 -9.290 -3.157 1.428 1.00 0.00 C ATOM 110 CG TYR A 8 -8.476 -4.431 1.365 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.580 -4.742 2.395 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.617 -5.297 0.275 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.826 -5.920 2.334 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.864 -6.473 0.214 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.967 -6.786 1.243 1.00 0.00 C ATOM 116 OH TYR A 8 -6.224 -7.947 1.182 1.00 0.00 O ATOM 0 H TYR A 8 -10.252 -1.123 0.606 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.827 -1.697 2.144 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.801 -3.090 2.389 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.061 -3.171 0.657 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.471 -4.073 3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.308 -5.057 -0.520 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.135 -6.161 3.129 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.974 -7.141 -0.627 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.444 -8.433 0.360 1.00 0.00 H new ATOM 126 N LEU A 9 -7.750 -2.189 -1.108 1.00 0.00 N ATOM 127 CA LEU A 9 -6.790 -2.433 -2.232 1.00 0.00 C ATOM 128 C LEU A 9 -5.709 -1.343 -2.263 1.00 0.00 C ATOM 129 O LEU A 9 -4.546 -1.621 -2.489 1.00 0.00 O ATOM 130 CB LEU A 9 -7.642 -2.387 -3.509 1.00 0.00 C ATOM 131 CG LEU A 9 -7.815 -3.801 -4.080 1.00 0.00 C ATOM 132 CD1 LEU A 9 -6.452 -4.364 -4.494 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.440 -4.716 -3.021 1.00 0.00 C ATOM 0 H LEU A 9 -8.716 -2.027 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.271 -3.386 -2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.618 -1.954 -3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.167 -1.743 -4.249 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.469 -3.754 -4.951 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.581 -5.368 -4.899 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.008 -3.721 -5.254 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.796 -4.405 -3.625 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.561 -5.718 -3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.790 -4.758 -2.147 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.414 -4.323 -2.730 1.00 0.00 H new ATOM 145 N TRP A 10 -6.083 -0.105 -2.031 1.00 0.00 N ATOM 146 CA TRP A 10 -5.078 1.004 -2.041 1.00 0.00 C ATOM 147 C TRP A 10 -4.092 0.835 -0.876 1.00 0.00 C ATOM 148 O TRP A 10 -2.895 0.945 -1.052 1.00 0.00 O ATOM 149 CB TRP A 10 -5.898 2.297 -1.887 1.00 0.00 C ATOM 150 CG TRP A 10 -5.040 3.379 -1.305 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.160 4.135 -2.001 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.959 3.828 0.079 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.544 5.018 -1.132 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.004 4.869 0.161 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.616 3.438 1.260 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.711 5.500 1.369 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.324 4.071 2.479 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.373 5.099 2.533 1.00 0.00 C ATOM 0 H TRP A 10 -7.042 0.183 -1.835 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.484 1.015 -2.955 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.285 2.610 -2.857 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.759 2.117 -1.243 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.970 4.061 -3.062 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.836 5.697 -1.413 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.350 2.646 1.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.978 6.293 1.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.835 3.764 3.380 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.152 5.581 3.474 1.00 0.00 H new ATOM 169 N GLN A 11 -4.586 0.573 0.311 1.00 0.00 N ATOM 170 CA GLN A 11 -3.671 0.404 1.486 1.00 0.00 C ATOM 171 C GLN A 11 -2.626 -0.682 1.193 1.00 0.00 C ATOM 172 O GLN A 11 -1.477 -0.565 1.573 1.00 0.00 O ATOM 173 CB GLN A 11 -4.575 -0.017 2.650 1.00 0.00 C ATOM 174 CG GLN A 11 -4.203 0.781 3.902 1.00 0.00 C ATOM 175 CD GLN A 11 -4.089 -0.167 5.099 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.084 -0.661 5.591 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.912 -0.448 5.588 1.00 0.00 N ATOM 0 H GLN A 11 -5.580 0.469 0.517 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.124 1.319 1.713 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.620 0.156 2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.466 -1.085 2.841 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.258 1.302 3.746 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.958 1.542 4.098 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.076 -0.034 5.175 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.828 -1.082 6.383 1.00 0.00 H new ATOM 186 N ARG A 12 -3.020 -1.730 0.511 1.00 0.00 N ATOM 187 CA ARG A 12 -2.055 -2.824 0.179 1.00 0.00 C ATOM 188 C ARG A 12 -1.050 -2.348 -0.883 1.00 0.00 C ATOM 189 O ARG A 12 0.092 -2.767 -0.892 1.00 0.00 O ATOM 190 CB ARG A 12 -2.918 -3.965 -0.373 1.00 0.00 C ATOM 191 CG ARG A 12 -2.556 -5.275 0.330 1.00 0.00 C ATOM 192 CD ARG A 12 -2.496 -6.408 -0.698 1.00 0.00 C ATOM 193 NE ARG A 12 -1.960 -7.581 0.049 1.00 0.00 N ATOM 194 CZ ARG A 12 -0.715 -7.947 -0.114 1.00 0.00 C ATOM 195 NH1 ARG A 12 -0.336 -8.482 -1.245 1.00 0.00 N ATOM 196 NH2 ARG A 12 0.147 -7.776 0.854 1.00 0.00 N ATOM 0 H ARG A 12 -3.970 -1.875 0.169 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.474 -3.135 1.047 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.974 -3.740 -0.222 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.763 -4.063 -1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.595 -5.176 0.834 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.296 -5.505 1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.483 -6.620 -1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.851 -6.146 -1.536 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.564 -8.098 0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.011 -8.613 -1.998 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.635 -8.768 -1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.152 -7.358 1.735 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.118 -8.061 0.728 1.00 0.00 H new ATOM 210 N TRP A 13 -1.469 -1.479 -1.776 1.00 0.00 N ATOM 211 CA TRP A 13 -0.539 -0.979 -2.838 1.00 0.00 C ATOM 212 C TRP A 13 0.606 -0.174 -2.198 1.00 0.00 C ATOM 213 O TRP A 13 1.759 -0.353 -2.540 1.00 0.00 O ATOM 214 CB TRP A 13 -1.423 -0.119 -3.775 1.00 0.00 C ATOM 215 CG TRP A 13 -0.949 1.304 -3.835 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.622 2.365 -3.336 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.274 1.838 -4.423 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.892 3.514 -3.575 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.286 3.241 -4.243 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.363 1.245 -5.085 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.342 4.028 -4.704 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.427 2.034 -5.551 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.416 3.423 -5.360 1.00 0.00 C ATOM 0 H TRP A 13 -2.414 -1.096 -1.814 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.057 -1.780 -3.398 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.415 -0.548 -4.777 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.455 -0.144 -3.426 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.576 2.322 -2.832 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.187 4.449 -3.293 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.381 0.176 -5.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.329 5.098 -4.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.258 1.568 -6.059 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.238 4.025 -5.720 1.00 0.00 H new ATOM 234 N GLU A 14 0.299 0.694 -1.267 1.00 0.00 N ATOM 235 CA GLU A 14 1.377 1.491 -0.605 1.00 0.00 C ATOM 236 C GLU A 14 2.222 0.583 0.293 1.00 0.00 C ATOM 237 O GLU A 14 3.432 0.699 0.338 1.00 0.00 O ATOM 238 CB GLU A 14 0.648 2.553 0.217 1.00 0.00 C ATOM 239 CG GLU A 14 0.272 3.723 -0.696 1.00 0.00 C ATOM 240 CD GLU A 14 0.260 5.028 0.105 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.297 5.383 0.643 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.785 5.651 0.164 1.00 0.00 O ATOM 0 H GLU A 14 -0.647 0.885 -0.938 1.00 0.00 H new ATOM 0 HA GLU A 14 2.059 1.946 -1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.247 2.128 0.671 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.284 2.901 1.031 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.984 3.797 -1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.709 3.549 -1.139 1.00 0.00 H new ATOM 249 N ASN A 15 1.594 -0.334 0.993 1.00 0.00 N ATOM 250 CA ASN A 15 2.367 -1.266 1.872 1.00 0.00 C ATOM 251 C ASN A 15 3.417 -2.001 1.031 1.00 0.00 C ATOM 252 O ASN A 15 4.576 -2.062 1.388 1.00 0.00 O ATOM 253 CB ASN A 15 1.337 -2.252 2.436 1.00 0.00 C ATOM 254 CG ASN A 15 1.776 -2.713 3.831 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.035 -2.586 4.783 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.958 -3.245 3.993 1.00 0.00 N ATOM 0 H ASN A 15 0.584 -0.476 0.993 1.00 0.00 H new ATOM 0 HA ASN A 15 2.892 -0.745 2.673 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.357 -1.778 2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.239 -3.111 1.772 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.256 -3.553 4.919 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.583 -3.353 3.194 1.00 0.00 H new ATOM 263 N TRP A 16 3.016 -2.539 -0.095 1.00 0.00 N ATOM 264 CA TRP A 16 3.987 -3.253 -0.979 1.00 0.00 C ATOM 265 C TRP A 16 4.967 -2.239 -1.586 1.00 0.00 C ATOM 266 O TRP A 16 6.156 -2.485 -1.659 1.00 0.00 O ATOM 267 CB TRP A 16 3.130 -3.915 -2.071 1.00 0.00 C ATOM 268 CG TRP A 16 3.962 -4.147 -3.297 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.790 -5.198 -3.487 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.066 -3.320 -4.493 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.396 -5.072 -4.724 1.00 0.00 N ATOM 272 CE2 TRP A 16 4.982 -3.931 -5.382 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.461 -2.113 -4.890 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.288 -3.365 -6.620 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.767 -1.541 -6.136 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.678 -2.166 -6.998 1.00 0.00 C ATOM 0 H TRP A 16 2.056 -2.514 -0.440 1.00 0.00 H new ATOM 0 HA TRP A 16 4.581 -3.992 -0.442 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.729 -4.861 -1.708 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.278 -3.280 -2.313 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.952 -6.005 -2.787 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.067 -5.740 -5.104 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.757 -1.624 -4.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.991 -3.850 -7.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.297 -0.614 -6.431 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.909 -1.721 -7.955 1.00 0.00 H new ATOM 287 N PHE A 17 4.469 -1.104 -2.020 1.00 0.00 N ATOM 288 CA PHE A 17 5.356 -0.067 -2.624 1.00 0.00 C ATOM 289 C PHE A 17 6.455 0.332 -1.633 1.00 0.00 C ATOM 290 O PHE A 17 7.624 0.207 -1.920 1.00 0.00 O ATOM 291 CB PHE A 17 4.436 1.121 -2.923 1.00 0.00 C ATOM 292 CG PHE A 17 5.208 2.198 -3.648 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.690 1.964 -4.941 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.438 3.431 -3.027 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.402 2.963 -5.614 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.150 4.431 -3.700 1.00 0.00 C ATOM 297 CZ PHE A 17 6.632 4.197 -4.993 1.00 0.00 C ATOM 0 H PHE A 17 3.481 -0.854 -1.980 1.00 0.00 H new ATOM 0 HA PHE A 17 5.858 -0.425 -3.523 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.592 0.795 -3.530 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.026 1.518 -1.994 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.512 1.012 -5.419 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.066 3.611 -2.029 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.774 2.783 -6.612 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.327 5.383 -3.222 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.182 4.968 -5.512 1.00 0.00 H new ATOM 307 N TRP A 18 6.086 0.799 -0.465 1.00 0.00 N ATOM 308 CA TRP A 18 7.118 1.199 0.545 1.00 0.00 C ATOM 309 C TRP A 18 8.012 0.004 0.899 1.00 0.00 C ATOM 310 O TRP A 18 9.200 0.155 1.102 1.00 0.00 O ATOM 311 CB TRP A 18 6.334 1.662 1.778 1.00 0.00 C ATOM 312 CG TRP A 18 5.521 2.876 1.444 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.248 3.083 1.849 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.895 4.045 0.655 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.814 4.298 1.353 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.793 4.929 0.613 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.070 4.420 -0.025 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.850 6.140 -0.075 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.132 5.639 -0.718 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.024 6.498 -0.743 1.00 0.00 C ATOM 0 H TRP A 18 5.118 0.921 -0.167 1.00 0.00 H new ATOM 0 HA TRP A 18 7.770 1.985 0.164 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.681 0.861 2.125 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.022 1.888 2.593 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.665 2.409 2.460 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.883 4.682 1.514 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.929 3.765 -0.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.993 6.797 -0.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.039 5.917 -1.235 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.078 7.435 -1.278 1.00 0.00 H new ATOM 331 N ASN A 19 7.449 -1.179 0.971 1.00 0.00 N ATOM 332 CA ASN A 19 8.265 -2.390 1.310 1.00 0.00 C ATOM 333 C ASN A 19 9.435 -2.553 0.327 1.00 0.00 C ATOM 334 O ASN A 19 10.551 -2.821 0.727 1.00 0.00 O ATOM 335 CB ASN A 19 7.299 -3.576 1.190 1.00 0.00 C ATOM 336 CG ASN A 19 6.700 -3.905 2.563 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.270 -3.024 3.281 1.00 0.00 O ATOM 338 ND2 ASN A 19 6.649 -5.150 2.959 1.00 0.00 N ATOM 0 H ASN A 19 6.458 -1.359 0.809 1.00 0.00 H new ATOM 0 HA ASN A 19 8.701 -2.315 2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.503 -3.338 0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.825 -4.446 0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.249 -5.380 3.869 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.009 -5.891 2.358 1.00 0.00 H new ATOM 345 N VAL A 20 9.188 -2.397 -0.955 1.00 0.00 N ATOM 346 CA VAL A 20 10.293 -2.550 -1.958 1.00 0.00 C ATOM 347 C VAL A 20 10.951 -1.193 -2.264 1.00 0.00 C ATOM 348 O VAL A 20 12.133 -1.125 -2.545 1.00 0.00 O ATOM 349 CB VAL A 20 9.648 -3.144 -3.226 1.00 0.00 C ATOM 350 CG1 VAL A 20 8.981 -4.482 -2.891 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.594 -2.184 -3.794 1.00 0.00 C ATOM 0 H VAL A 20 8.274 -2.172 -1.348 1.00 0.00 H new ATOM 0 HA VAL A 20 11.081 -3.199 -1.576 1.00 0.00 H new ATOM 0 HB VAL A 20 10.429 -3.297 -3.971 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.527 -4.897 -3.791 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.730 -5.176 -2.509 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.212 -4.326 -2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.149 -2.620 -4.689 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.817 -2.014 -3.049 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.066 -1.235 -4.049 1.00 0.00 H new ATOM 361 N THR A 21 10.202 -0.116 -2.210 1.00 0.00 N ATOM 362 CA THR A 21 10.795 1.229 -2.493 1.00 0.00 C ATOM 363 C THR A 21 11.749 1.637 -1.364 1.00 0.00 C ATOM 364 O THR A 21 12.735 2.312 -1.591 1.00 0.00 O ATOM 365 CB THR A 21 9.601 2.193 -2.578 1.00 0.00 C ATOM 366 OG1 THR A 21 8.787 1.847 -3.693 1.00 0.00 O ATOM 367 CG2 THR A 21 10.101 3.631 -2.741 1.00 0.00 C ATOM 0 H THR A 21 9.208 -0.111 -1.983 1.00 0.00 H new ATOM 0 HA THR A 21 11.378 1.235 -3.414 1.00 0.00 H new ATOM 0 HB THR A 21 9.017 2.117 -1.661 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.133 1.170 -3.423 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.249 4.308 -2.801 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.719 3.900 -1.885 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.691 3.710 -3.654 1.00 0.00 H new ATOM 375 N LEU A 22 11.468 1.224 -0.154 1.00 0.00 N ATOM 376 CA LEU A 22 12.361 1.574 0.988 1.00 0.00 C ATOM 377 C LEU A 22 13.179 0.336 1.394 1.00 0.00 C ATOM 378 O LEU A 22 14.121 -0.027 0.717 1.00 0.00 O ATOM 379 CB LEU A 22 11.418 2.034 2.113 1.00 0.00 C ATOM 380 CG LEU A 22 10.658 3.292 1.677 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.301 3.340 2.382 1.00 0.00 C ATOM 382 CD2 LEU A 22 11.468 4.535 2.054 1.00 0.00 C ATOM 0 H LEU A 22 10.656 0.658 0.091 1.00 0.00 H new ATOM 0 HA LEU A 22 13.080 2.357 0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.713 1.239 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.990 2.240 3.017 1.00 0.00 H new ATOM 0 HG LEU A 22 10.508 3.267 0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.761 4.235 2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.721 2.456 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.452 3.364 3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.928 5.429 1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.618 4.558 3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.436 4.504 1.554 1.00 0.00 H new