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 X(o=0,f=0) 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= -0.501 K(o=-0.5,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.209 K(o=-0.21,f=-2.9!) USER MOD Single : A 21 THR OG1 : rot 94:sc= 0.784 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.004 -0.330 -2.487 1.00 0.00 N ATOM 81 CA ASN A 6 -10.740 0.310 -2.963 1.00 0.00 C ATOM 82 C ASN A 6 -9.877 0.739 -1.772 1.00 0.00 C ATOM 83 O ASN A 6 -8.665 0.695 -1.839 1.00 0.00 O ATOM 84 CB ASN A 6 -11.185 1.532 -3.771 1.00 0.00 C ATOM 85 CG ASN A 6 -10.554 1.475 -5.164 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.406 1.831 -5.336 1.00 0.00 O ATOM 87 ND2 ASN A 6 -11.259 1.035 -6.170 1.00 0.00 N ATOM 0 HA ASN A 6 -10.137 -0.374 -3.561 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.272 1.552 -3.852 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.886 2.448 -3.261 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.846 0.990 -7.101 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.223 0.736 -6.025 1.00 0.00 H new ATOM 94 N SER A 7 -10.490 1.153 -0.684 1.00 0.00 N ATOM 95 CA SER A 7 -9.699 1.581 0.517 1.00 0.00 C ATOM 96 C SER A 7 -8.700 0.486 0.912 1.00 0.00 C ATOM 97 O SER A 7 -7.530 0.748 1.120 1.00 0.00 O ATOM 98 CB SER A 7 -10.732 1.791 1.625 1.00 0.00 C ATOM 99 OG SER A 7 -11.361 3.054 1.446 1.00 0.00 O ATOM 0 H SER A 7 -11.503 1.213 -0.577 1.00 0.00 H new ATOM 0 HA SER A 7 -9.121 2.485 0.327 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.476 0.994 1.601 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.249 1.747 2.601 1.00 0.00 H new ATOM 0 HG SER A 7 -12.025 3.192 2.153 1.00 0.00 H new ATOM 105 N TYR A 8 -9.152 -0.742 0.997 1.00 0.00 N ATOM 106 CA TYR A 8 -8.229 -1.860 1.355 1.00 0.00 C ATOM 107 C TYR A 8 -7.260 -2.117 0.193 1.00 0.00 C ATOM 108 O TYR A 8 -6.076 -2.307 0.393 1.00 0.00 O ATOM 109 CB TYR A 8 -9.141 -3.073 1.592 1.00 0.00 C ATOM 110 CG TYR A 8 -8.328 -4.347 1.519 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.419 -4.657 2.538 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.484 -5.215 0.431 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.665 -5.834 2.468 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.731 -6.392 0.363 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.821 -6.701 1.381 1.00 0.00 C ATOM 116 OH TYR A 8 -6.079 -7.861 1.313 1.00 0.00 O ATOM 0 H TYR A 8 -10.121 -1.016 0.834 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.623 -1.642 2.235 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.622 -2.993 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.935 -3.094 0.846 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.300 -3.988 3.378 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.185 -4.976 -0.355 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.963 -6.073 3.253 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.852 -7.062 -0.475 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.310 -8.349 0.495 1.00 0.00 H new ATOM 126 N LEU A 9 -7.763 -2.116 -1.020 1.00 0.00 N ATOM 127 CA LEU A 9 -6.884 -2.350 -2.208 1.00 0.00 C ATOM 128 C LEU A 9 -5.788 -1.280 -2.272 1.00 0.00 C ATOM 129 O LEU A 9 -4.635 -1.575 -2.521 1.00 0.00 O ATOM 130 CB LEU A 9 -7.817 -2.242 -3.419 1.00 0.00 C ATOM 131 CG LEU A 9 -8.306 -3.637 -3.821 1.00 0.00 C ATOM 132 CD1 LEU A 9 -9.372 -3.510 -4.911 1.00 0.00 C ATOM 133 CD2 LEU A 9 -7.128 -4.458 -4.353 1.00 0.00 C ATOM 0 H LEU A 9 -8.748 -1.963 -1.237 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.381 -3.316 -2.168 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.667 -1.603 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.293 -1.775 -4.253 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.733 -4.136 -2.951 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.720 -4.503 -5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.211 -2.926 -4.533 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.945 -3.010 -5.781 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.476 -5.451 -4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.700 -3.959 -5.222 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.368 -4.550 -3.577 1.00 0.00 H new ATOM 145 N TRP A 10 -6.146 -0.040 -2.040 1.00 0.00 N ATOM 146 CA TRP A 10 -5.138 1.063 -2.074 1.00 0.00 C ATOM 147 C TRP A 10 -4.079 0.842 -0.983 1.00 0.00 C ATOM 148 O TRP A 10 -2.896 0.977 -1.228 1.00 0.00 O ATOM 149 CB TRP A 10 -5.945 2.344 -1.814 1.00 0.00 C ATOM 150 CG TRP A 10 -5.034 3.443 -1.358 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.170 4.119 -2.150 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.883 3.996 -0.021 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.499 5.053 -1.381 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.903 5.016 -0.062 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.495 3.714 1.213 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.544 5.730 1.081 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.136 4.430 2.365 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.161 5.436 2.300 1.00 0.00 C ATOM 0 H TRP A 10 -7.099 0.256 -1.827 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.602 1.113 -3.022 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.465 2.646 -2.723 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.707 2.156 -1.058 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.028 3.956 -3.208 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.792 5.691 -1.745 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.247 2.941 1.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.794 6.505 1.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.613 4.205 3.307 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.887 5.983 3.190 1.00 0.00 H new ATOM 169 N GLN A 11 -4.492 0.497 0.214 1.00 0.00 N ATOM 170 CA GLN A 11 -3.499 0.265 1.311 1.00 0.00 C ATOM 171 C GLN A 11 -2.523 -0.851 0.912 1.00 0.00 C ATOM 172 O GLN A 11 -1.333 -0.753 1.143 1.00 0.00 O ATOM 173 CB GLN A 11 -4.328 -0.151 2.532 1.00 0.00 C ATOM 174 CG GLN A 11 -4.893 1.099 3.214 1.00 0.00 C ATOM 175 CD GLN A 11 -5.455 0.727 4.588 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.880 1.065 5.603 1.00 0.00 O ATOM 177 NE2 GLN A 11 -6.565 0.044 4.666 1.00 0.00 N ATOM 0 H GLN A 11 -5.469 0.367 0.478 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.901 1.153 1.517 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.140 -0.810 2.226 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.709 -0.712 3.232 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.111 1.851 3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.676 1.539 2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.049 -0.241 3.815 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.948 -0.205 5.578 1.00 0.00 H new ATOM 186 N ARG A 12 -3.021 -1.901 0.304 1.00 0.00 N ATOM 187 CA ARG A 12 -2.127 -3.021 -0.126 1.00 0.00 C ATOM 188 C ARG A 12 -1.117 -2.527 -1.173 1.00 0.00 C ATOM 189 O ARG A 12 0.038 -2.912 -1.156 1.00 0.00 O ATOM 190 CB ARG A 12 -3.062 -4.071 -0.737 1.00 0.00 C ATOM 191 CG ARG A 12 -3.258 -5.223 0.252 1.00 0.00 C ATOM 192 CD ARG A 12 -2.403 -6.421 -0.180 1.00 0.00 C ATOM 193 NE ARG A 12 -1.885 -7.011 1.089 1.00 0.00 N ATOM 194 CZ ARG A 12 -0.918 -7.888 1.053 1.00 0.00 C ATOM 195 NH1 ARG A 12 0.321 -7.487 0.926 1.00 0.00 N ATOM 196 NH2 ARG A 12 -1.190 -9.163 1.145 1.00 0.00 N ATOM 0 H ARG A 12 -4.009 -2.030 0.087 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.550 -3.425 0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.024 -3.619 -0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.642 -4.447 -1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.977 -4.906 1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.309 -5.508 0.290 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.995 -7.146 -0.738 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.586 -6.108 -0.831 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.286 -6.730 1.984 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.530 -6.491 0.855 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.078 -8.170 0.898 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.157 -9.472 1.245 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.435 -9.849 1.117 1.00 0.00 H new ATOM 210 N TRP A 13 -1.544 -1.679 -2.081 1.00 0.00 N ATOM 211 CA TRP A 13 -0.609 -1.157 -3.129 1.00 0.00 C ATOM 212 C TRP A 13 0.532 -0.366 -2.467 1.00 0.00 C ATOM 213 O TRP A 13 1.689 -0.541 -2.800 1.00 0.00 O ATOM 214 CB TRP A 13 -1.489 -0.278 -4.050 1.00 0.00 C ATOM 215 CG TRP A 13 -0.967 1.128 -4.145 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.608 2.223 -3.678 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.278 1.605 -4.737 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.837 3.341 -3.944 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.335 3.011 -4.594 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.351 0.961 -5.375 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.417 3.752 -5.069 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.443 1.703 -5.854 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.476 3.095 -5.702 1.00 0.00 C ATOM 0 H TRP A 13 -2.499 -1.327 -2.141 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.124 -1.946 -3.704 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.527 -0.720 -5.046 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.510 -0.262 -3.669 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.566 2.225 -3.179 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.102 4.293 -3.691 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.336 -0.112 -5.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.436 4.825 -4.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.263 1.197 -6.343 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.318 3.660 -6.073 1.00 0.00 H new ATOM 234 N GLU A 14 0.218 0.490 -1.527 1.00 0.00 N ATOM 235 CA GLU A 14 1.289 1.276 -0.842 1.00 0.00 C ATOM 236 C GLU A 14 2.086 0.365 0.099 1.00 0.00 C ATOM 237 O GLU A 14 3.285 0.520 0.251 1.00 0.00 O ATOM 238 CB GLU A 14 0.551 2.367 -0.064 1.00 0.00 C ATOM 239 CG GLU A 14 0.210 3.518 -1.016 1.00 0.00 C ATOM 240 CD GLU A 14 0.302 4.856 -0.276 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.373 5.169 0.219 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.699 5.548 -0.222 1.00 0.00 O ATOM 0 H GLU A 14 -0.731 0.678 -1.205 1.00 0.00 H new ATOM 0 HA GLU A 14 2.005 1.705 -1.542 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.359 1.963 0.379 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.171 2.729 0.756 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.895 3.514 -1.864 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.795 3.383 -1.417 1.00 0.00 H new ATOM 249 N ASN A 15 1.433 -0.596 0.716 1.00 0.00 N ATOM 250 CA ASN A 15 2.154 -1.535 1.631 1.00 0.00 C ATOM 251 C ASN A 15 3.331 -2.173 0.886 1.00 0.00 C ATOM 252 O ASN A 15 4.442 -2.208 1.378 1.00 0.00 O ATOM 253 CB ASN A 15 1.122 -2.605 2.019 1.00 0.00 C ATOM 254 CG ASN A 15 1.464 -3.186 3.395 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.619 -3.243 4.266 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.670 -3.626 3.632 1.00 0.00 N ATOM 0 H ASN A 15 0.432 -0.768 0.623 1.00 0.00 H new ATOM 0 HA ASN A 15 2.555 -1.030 2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.123 -2.169 2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.110 -3.399 1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.900 -4.016 4.546 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.382 -3.580 2.903 1.00 0.00 H new ATOM 263 N TRP A 16 3.094 -2.662 -0.308 1.00 0.00 N ATOM 264 CA TRP A 16 4.196 -3.282 -1.103 1.00 0.00 C ATOM 265 C TRP A 16 5.120 -2.181 -1.649 1.00 0.00 C ATOM 266 O TRP A 16 6.328 -2.317 -1.636 1.00 0.00 O ATOM 267 CB TRP A 16 3.495 -4.040 -2.242 1.00 0.00 C ATOM 268 CG TRP A 16 4.396 -4.118 -3.438 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.413 -4.997 -3.593 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.383 -3.290 -4.638 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.023 -4.763 -4.812 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.424 -3.722 -5.493 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.576 -2.218 -5.063 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.658 -3.112 -6.726 1.00 0.00 C ATOM 275 CZ3 TRP A 16 3.809 -1.603 -6.303 1.00 0.00 C ATOM 276 CH2 TRP A 16 4.847 -2.049 -7.133 1.00 0.00 C ATOM 0 H TRP A 16 2.182 -2.657 -0.765 1.00 0.00 H new ATOM 0 HA TRP A 16 4.819 -3.952 -0.511 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.228 -5.044 -1.911 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.567 -3.535 -2.508 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.701 -5.757 -2.882 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.819 -5.295 -5.165 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.773 -1.867 -4.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.460 -3.459 -7.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.184 -0.781 -6.620 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.020 -1.572 -8.086 1.00 0.00 H new ATOM 287 N PHE A 17 4.555 -1.094 -2.128 1.00 0.00 N ATOM 288 CA PHE A 17 5.393 0.020 -2.676 1.00 0.00 C ATOM 289 C PHE A 17 6.413 0.488 -1.629 1.00 0.00 C ATOM 290 O PHE A 17 7.586 0.635 -1.917 1.00 0.00 O ATOM 291 CB PHE A 17 4.403 1.146 -2.998 1.00 0.00 C ATOM 292 CG PHE A 17 5.147 2.322 -3.587 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.641 2.254 -4.895 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.345 3.479 -2.823 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.333 3.341 -5.440 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.036 4.567 -3.369 1.00 0.00 C ATOM 297 CZ PHE A 17 6.530 4.498 -4.677 1.00 0.00 C ATOM 0 H PHE A 17 3.548 -0.932 -2.162 1.00 0.00 H new ATOM 0 HA PHE A 17 5.959 -0.290 -3.554 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.649 0.791 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.877 1.451 -2.093 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.488 1.362 -5.484 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.965 3.532 -1.813 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.715 3.287 -6.449 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.188 5.460 -2.781 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.063 5.338 -5.098 1.00 0.00 H new ATOM 307 N TRP A 18 5.973 0.719 -0.418 1.00 0.00 N ATOM 308 CA TRP A 18 6.913 1.174 0.652 1.00 0.00 C ATOM 309 C TRP A 18 7.822 0.019 1.091 1.00 0.00 C ATOM 310 O TRP A 18 8.969 0.227 1.434 1.00 0.00 O ATOM 311 CB TRP A 18 6.022 1.631 1.811 1.00 0.00 C ATOM 312 CG TRP A 18 5.461 2.987 1.508 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.146 3.304 1.519 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.173 4.210 1.151 1.00 0.00 C ATOM 315 NE1 TRP A 18 4.004 4.640 1.192 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.224 5.242 0.955 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.535 4.521 0.979 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.612 6.534 0.602 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.927 5.820 0.623 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.967 6.826 0.436 1.00 0.00 C ATOM 0 H TRP A 18 5.002 0.612 -0.123 1.00 0.00 H new ATOM 0 HA TRP A 18 7.566 1.976 0.306 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.213 0.917 1.964 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.598 1.663 2.736 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.338 2.624 1.746 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.107 5.122 1.133 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.283 3.755 1.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.869 7.304 0.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.975 6.047 0.492 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.276 7.825 0.164 1.00 0.00 H new ATOM 331 N ASN A 19 7.322 -1.197 1.076 1.00 0.00 N ATOM 332 CA ASN A 19 8.162 -2.370 1.488 1.00 0.00 C ATOM 333 C ASN A 19 9.415 -2.482 0.602 1.00 0.00 C ATOM 334 O ASN A 19 10.450 -2.941 1.046 1.00 0.00 O ATOM 335 CB ASN A 19 7.264 -3.602 1.306 1.00 0.00 C ATOM 336 CG ASN A 19 6.666 -4.031 2.654 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.994 -3.479 3.687 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.798 -5.005 2.688 1.00 0.00 N ATOM 0 H ASN A 19 6.369 -1.427 0.796 1.00 0.00 H new ATOM 0 HA ASN A 19 8.512 -2.271 2.515 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.464 -3.376 0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.842 -4.422 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.398 -5.300 3.578 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.520 -5.471 1.824 1.00 0.00 H new ATOM 345 N VAL A 20 9.333 -2.065 -0.639 1.00 0.00 N ATOM 346 CA VAL A 20 10.527 -2.146 -1.544 1.00 0.00 C ATOM 347 C VAL A 20 11.226 -0.777 -1.653 1.00 0.00 C ATOM 348 O VAL A 20 12.380 -0.698 -2.027 1.00 0.00 O ATOM 349 CB VAL A 20 9.993 -2.596 -2.916 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.320 -3.966 -2.789 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.974 -1.582 -3.454 1.00 0.00 C ATOM 0 H VAL A 20 8.493 -1.673 -1.065 1.00 0.00 H new ATOM 0 HA VAL A 20 11.268 -2.846 -1.158 1.00 0.00 H new ATOM 0 HB VAL A 20 10.833 -2.661 -3.608 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.944 -4.279 -3.763 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.045 -4.696 -2.429 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.491 -3.900 -2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.607 -1.915 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.139 -1.501 -2.758 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.452 -0.608 -3.562 1.00 0.00 H new ATOM 361 N THR A 21 10.538 0.297 -1.332 1.00 0.00 N ATOM 362 CA THR A 21 11.167 1.654 -1.423 1.00 0.00 C ATOM 363 C THR A 21 11.870 2.019 -0.105 1.00 0.00 C ATOM 364 O THR A 21 12.814 2.785 -0.094 1.00 0.00 O ATOM 365 CB THR A 21 10.004 2.616 -1.706 1.00 0.00 C ATOM 366 OG1 THR A 21 9.499 2.367 -3.011 1.00 0.00 O ATOM 367 CG2 THR A 21 10.484 4.069 -1.618 1.00 0.00 C ATOM 0 H THR A 21 9.570 0.291 -1.012 1.00 0.00 H new ATOM 0 HA THR A 21 11.930 1.698 -2.200 1.00 0.00 H new ATOM 0 HB THR A 21 9.221 2.456 -0.965 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.751 1.736 -2.957 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.650 4.741 -1.821 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.872 4.264 -0.618 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.272 4.237 -2.352 1.00 0.00 H new ATOM 375 N LEU A 22 11.422 1.478 0.998 1.00 0.00 N ATOM 376 CA LEU A 22 12.071 1.801 2.311 1.00 0.00 C ATOM 377 C LEU A 22 13.302 0.915 2.548 1.00 0.00 C ATOM 378 O LEU A 22 14.180 1.264 3.312 1.00 0.00 O ATOM 379 CB LEU A 22 11.003 1.526 3.375 1.00 0.00 C ATOM 380 CG LEU A 22 9.900 2.588 3.300 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.805 2.258 4.316 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.486 3.968 3.618 1.00 0.00 C ATOM 0 H LEU A 22 10.638 0.828 1.050 1.00 0.00 H new ATOM 0 HA LEU A 22 12.419 2.834 2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.575 0.535 3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.456 1.530 4.366 1.00 0.00 H new ATOM 0 HG LEU A 22 9.478 2.597 2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.020 3.013 4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.382 1.279 4.090 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.231 2.247 5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.698 4.719 3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.911 3.960 4.622 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.266 4.207 2.895 1.00 0.00 H new