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 Set 1.1: A 15 ASN : amide:sc= -0.165 X(o=0.027,f=-0.031) USER MOD Set 1.2: A 19 ASN : amide:sc= 0.192 X(o=0.027,f=-0.14) USER MOD Single : A 6 ASN : amide:sc= -0.398 X(o=-0.4,f=-0.077) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.167 USER MOD Single : A 11 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.006) USER MOD Single : A 21 THR OG1 : rot 175:sc= 0.879 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -11.907 -0.446 -2.139 1.00 0.00 N ATOM 81 CA ASN A 6 -10.667 0.342 -2.431 1.00 0.00 C ATOM 82 C ASN A 6 -9.808 0.501 -1.164 1.00 0.00 C ATOM 83 O ASN A 6 -8.619 0.732 -1.249 1.00 0.00 O ATOM 84 CB ASN A 6 -11.161 1.708 -2.941 1.00 0.00 C ATOM 85 CG ASN A 6 -11.420 2.660 -1.765 1.00 0.00 C ATOM 86 OD1 ASN A 6 -12.524 2.739 -1.265 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.439 3.388 -1.298 1.00 0.00 N ATOM 0 HA ASN A 6 -10.035 -0.155 -3.166 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.419 2.142 -3.611 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -12.076 1.578 -3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.602 4.021 -0.515 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.511 3.323 -1.717 1.00 0.00 H new ATOM 94 N SER A 7 -10.403 0.390 0.004 1.00 0.00 N ATOM 95 CA SER A 7 -9.622 0.540 1.276 1.00 0.00 C ATOM 96 C SER A 7 -8.374 -0.354 1.258 1.00 0.00 C ATOM 97 O SER A 7 -7.263 0.117 1.420 1.00 0.00 O ATOM 98 CB SER A 7 -10.585 0.099 2.382 1.00 0.00 C ATOM 99 OG SER A 7 -10.169 0.660 3.619 1.00 0.00 O ATOM 0 H SER A 7 -11.398 0.202 0.130 1.00 0.00 H new ATOM 0 HA SER A 7 -9.268 1.561 1.421 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.599 0.421 2.146 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.604 -0.989 2.451 1.00 0.00 H new ATOM 0 HG SER A 7 -10.785 0.381 4.328 1.00 0.00 H new ATOM 105 N TYR A 8 -8.550 -1.637 1.050 1.00 0.00 N ATOM 106 CA TYR A 8 -7.379 -2.565 1.009 1.00 0.00 C ATOM 107 C TYR A 8 -6.615 -2.383 -0.311 1.00 0.00 C ATOM 108 O TYR A 8 -5.401 -2.348 -0.329 1.00 0.00 O ATOM 109 CB TYR A 8 -7.986 -3.974 1.116 1.00 0.00 C ATOM 110 CG TYR A 8 -7.055 -5.001 0.506 1.00 0.00 C ATOM 111 CD1 TYR A 8 -5.882 -5.373 1.173 1.00 0.00 C ATOM 112 CD2 TYR A 8 -7.372 -5.582 -0.729 1.00 0.00 C ATOM 113 CE1 TYR A 8 -5.025 -6.324 0.606 1.00 0.00 C ATOM 114 CE2 TYR A 8 -6.516 -6.533 -1.295 1.00 0.00 C ATOM 115 CZ TYR A 8 -5.342 -6.904 -0.628 1.00 0.00 C ATOM 116 OH TYR A 8 -4.496 -7.843 -1.187 1.00 0.00 O ATOM 0 H TYR A 8 -9.457 -2.081 0.907 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.664 -2.379 1.810 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.171 -4.218 2.162 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.950 -4.001 0.607 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.638 -4.926 2.125 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.277 -5.296 -1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.120 -6.610 1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.761 -6.981 -2.247 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.864 -8.146 -2.043 1.00 0.00 H new ATOM 126 N LEU A 9 -7.324 -2.269 -1.410 1.00 0.00 N ATOM 127 CA LEU A 9 -6.650 -2.093 -2.737 1.00 0.00 C ATOM 128 C LEU A 9 -5.720 -0.871 -2.718 1.00 0.00 C ATOM 129 O LEU A 9 -4.632 -0.906 -3.261 1.00 0.00 O ATOM 130 CB LEU A 9 -7.788 -1.887 -3.744 1.00 0.00 C ATOM 131 CG LEU A 9 -8.184 -3.236 -4.353 1.00 0.00 C ATOM 132 CD1 LEU A 9 -9.504 -3.088 -5.114 1.00 0.00 C ATOM 133 CD2 LEU A 9 -7.091 -3.701 -5.320 1.00 0.00 C ATOM 0 H LEU A 9 -8.343 -2.290 -1.445 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.030 -2.952 -2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.647 -1.433 -3.250 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.473 -1.200 -4.529 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.304 -3.970 -3.556 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.784 -4.048 -5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.284 -2.757 -4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.385 -2.353 -5.910 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.373 -4.661 -5.753 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.971 -2.965 -6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.150 -3.809 -4.781 1.00 0.00 H new ATOM 145 N TRP A 10 -6.138 0.205 -2.094 1.00 0.00 N ATOM 146 CA TRP A 10 -5.273 1.423 -2.039 1.00 0.00 C ATOM 147 C TRP A 10 -4.094 1.188 -1.086 1.00 0.00 C ATOM 148 O TRP A 10 -2.956 1.458 -1.422 1.00 0.00 O ATOM 149 CB TRP A 10 -6.185 2.543 -1.513 1.00 0.00 C ATOM 150 CG TRP A 10 -5.351 3.691 -1.033 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.664 4.541 -1.830 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.099 4.122 0.336 1.00 0.00 C ATOM 153 NE1 TRP A 10 -4.008 5.465 -1.039 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.245 5.249 0.303 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.525 3.649 1.590 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.829 5.886 1.473 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.107 4.287 2.770 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.260 5.404 2.710 1.00 0.00 C ATOM 0 H TRP A 10 -7.038 0.291 -1.622 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.850 1.674 -3.011 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.860 2.876 -2.302 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.806 2.167 -0.700 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.633 4.504 -2.909 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.420 6.215 -1.403 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.177 2.790 1.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.178 6.746 1.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.439 3.916 3.728 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.942 5.890 3.620 1.00 0.00 H new ATOM 169 N GLN A 11 -4.358 0.697 0.101 1.00 0.00 N ATOM 170 CA GLN A 11 -3.252 0.455 1.079 1.00 0.00 C ATOM 171 C GLN A 11 -2.275 -0.597 0.541 1.00 0.00 C ATOM 172 O GLN A 11 -1.091 -0.352 0.454 1.00 0.00 O ATOM 173 CB GLN A 11 -3.937 -0.040 2.356 1.00 0.00 C ATOM 174 CG GLN A 11 -3.019 0.201 3.559 1.00 0.00 C ATOM 175 CD GLN A 11 -3.168 1.647 4.038 1.00 0.00 C ATOM 176 OE1 GLN A 11 -3.989 1.936 4.884 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.404 2.576 3.528 1.00 0.00 N ATOM 0 H GLN A 11 -5.291 0.454 0.434 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.667 1.357 1.261 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.884 0.481 2.498 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.168 -1.102 2.269 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.271 -0.488 4.365 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.983 0.003 3.284 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.714 2.335 2.817 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.498 3.542 3.841 1.00 0.00 H new ATOM 186 N ARG A 12 -2.763 -1.762 0.177 1.00 0.00 N ATOM 187 CA ARG A 12 -1.858 -2.833 -0.360 1.00 0.00 C ATOM 188 C ARG A 12 -0.961 -2.280 -1.476 1.00 0.00 C ATOM 189 O ARG A 12 0.198 -2.633 -1.581 1.00 0.00 O ATOM 190 CB ARG A 12 -2.795 -3.911 -0.917 1.00 0.00 C ATOM 191 CG ARG A 12 -2.183 -5.294 -0.684 1.00 0.00 C ATOM 192 CD ARG A 12 -0.965 -5.480 -1.593 1.00 0.00 C ATOM 193 NE ARG A 12 -0.667 -6.938 -1.538 1.00 0.00 N ATOM 194 CZ ARG A 12 -0.840 -7.680 -2.597 1.00 0.00 C ATOM 195 NH1 ARG A 12 -0.065 -7.520 -3.639 1.00 0.00 N ATOM 196 NH2 ARG A 12 -1.789 -8.581 -2.615 1.00 0.00 N ATOM 0 H ARG A 12 -3.749 -2.018 0.229 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.195 -3.223 0.412 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.769 -3.847 -0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.959 -3.750 -1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.889 -5.401 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.922 -6.068 -0.888 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.180 -5.158 -2.612 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.118 -4.890 -1.244 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.328 -7.357 -0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.673 -6.816 -3.622 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.199 -8.099 -4.468 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.392 -8.702 -1.802 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.925 -9.162 -3.442 1.00 0.00 H new ATOM 210 N TRP A 13 -1.490 -1.417 -2.307 1.00 0.00 N ATOM 211 CA TRP A 13 -0.675 -0.834 -3.420 1.00 0.00 C ATOM 212 C TRP A 13 0.540 -0.077 -2.867 1.00 0.00 C ATOM 213 O TRP A 13 1.674 -0.362 -3.207 1.00 0.00 O ATOM 214 CB TRP A 13 -1.617 0.151 -4.125 1.00 0.00 C ATOM 215 CG TRP A 13 -1.644 -0.109 -5.598 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.690 0.175 -6.401 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.613 -0.684 -6.456 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.377 -0.194 -7.697 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.107 -0.727 -7.782 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.686 -1.168 -6.218 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.340 -1.233 -8.833 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.460 -1.677 -7.272 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.949 -1.710 -8.577 1.00 0.00 C ATOM 0 H TRP A 13 -2.455 -1.089 -2.263 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.295 -1.607 -4.088 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.623 0.057 -3.715 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.290 1.174 -3.937 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.622 0.619 -6.083 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.007 -0.085 -8.492 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.091 -1.148 -5.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.739 -1.256 -9.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.456 -2.046 -7.077 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.550 -2.103 -9.383 1.00 0.00 H new ATOM 234 N GLU A 14 0.298 0.899 -2.034 1.00 0.00 N ATOM 235 CA GLU A 14 1.414 1.712 -1.462 1.00 0.00 C ATOM 236 C GLU A 14 2.137 0.961 -0.342 1.00 0.00 C ATOM 237 O GLU A 14 3.349 0.975 -0.272 1.00 0.00 O ATOM 238 CB GLU A 14 0.737 2.972 -0.927 1.00 0.00 C ATOM 239 CG GLU A 14 0.095 3.730 -2.095 1.00 0.00 C ATOM 240 CD GLU A 14 -0.022 5.216 -1.742 1.00 0.00 C ATOM 241 OE1 GLU A 14 0.992 5.811 -1.410 1.00 0.00 O ATOM 242 OE2 GLU A 14 -1.123 5.735 -1.814 1.00 0.00 O ATOM 0 H GLU A 14 -0.634 1.172 -1.721 1.00 0.00 H new ATOM 0 HA GLU A 14 2.178 1.935 -2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.020 2.708 -0.189 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.466 3.606 -0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.696 3.606 -2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.891 3.318 -2.310 1.00 0.00 H new ATOM 249 N ASN A 15 1.413 0.300 0.532 1.00 0.00 N ATOM 250 CA ASN A 15 2.084 -0.454 1.637 1.00 0.00 C ATOM 251 C ASN A 15 3.131 -1.405 1.048 1.00 0.00 C ATOM 252 O ASN A 15 4.236 -1.498 1.542 1.00 0.00 O ATOM 253 CB ASN A 15 0.977 -1.238 2.350 1.00 0.00 C ATOM 254 CG ASN A 15 1.290 -1.322 3.847 1.00 0.00 C ATOM 255 OD1 ASN A 15 0.452 -1.015 4.670 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.469 -1.730 4.240 1.00 0.00 N ATOM 0 H ASN A 15 0.394 0.251 0.527 1.00 0.00 H new ATOM 0 HA ASN A 15 2.599 0.210 2.332 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.015 -0.750 2.196 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.897 -2.240 1.928 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.682 -1.790 5.236 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.175 -1.989 3.551 1.00 0.00 H new ATOM 263 N TRP A 16 2.798 -2.092 -0.021 1.00 0.00 N ATOM 264 CA TRP A 16 3.788 -3.014 -0.656 1.00 0.00 C ATOM 265 C TRP A 16 4.908 -2.184 -1.299 1.00 0.00 C ATOM 266 O TRP A 16 6.075 -2.471 -1.136 1.00 0.00 O ATOM 267 CB TRP A 16 2.999 -3.792 -1.718 1.00 0.00 C ATOM 268 CG TRP A 16 3.945 -4.416 -2.697 1.00 0.00 C ATOM 269 CD1 TRP A 16 4.560 -5.609 -2.533 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.399 -3.893 -3.978 1.00 0.00 C ATOM 271 NE1 TRP A 16 5.362 -5.852 -3.634 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.295 -4.824 -4.551 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.122 -2.712 -4.693 1.00 0.00 C ATOM 274 CZ2 TRP A 16 5.897 -4.594 -5.787 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.726 -2.478 -5.938 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.612 -3.418 -6.483 1.00 0.00 C ATOM 0 H TRP A 16 1.887 -2.053 -0.478 1.00 0.00 H new ATOM 0 HA TRP A 16 4.254 -3.692 0.059 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.393 -4.563 -1.242 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.313 -3.123 -2.237 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.444 -6.264 -1.682 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.933 -6.689 -3.753 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.441 -1.982 -4.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.579 -5.321 -6.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.507 -1.569 -6.479 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.074 -3.232 -7.441 1.00 0.00 H new ATOM 287 N PHE A 17 4.551 -1.149 -2.023 1.00 0.00 N ATOM 288 CA PHE A 17 5.587 -0.290 -2.673 1.00 0.00 C ATOM 289 C PHE A 17 6.522 0.305 -1.612 1.00 0.00 C ATOM 290 O PHE A 17 7.727 0.325 -1.777 1.00 0.00 O ATOM 291 CB PHE A 17 4.796 0.817 -3.379 1.00 0.00 C ATOM 292 CG PHE A 17 5.694 1.547 -4.350 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.971 0.987 -5.603 1.00 0.00 C ATOM 294 CD2 PHE A 17 6.248 2.784 -3.998 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.803 1.663 -6.503 1.00 0.00 C ATOM 296 CE2 PHE A 17 7.079 3.460 -4.899 1.00 0.00 C ATOM 297 CZ PHE A 17 7.357 2.900 -6.153 1.00 0.00 C ATOM 0 H PHE A 17 3.586 -0.864 -2.191 1.00 0.00 H new ATOM 0 HA PHE A 17 6.213 -0.849 -3.368 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.945 0.388 -3.908 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.395 1.515 -2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.543 0.034 -5.875 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.034 3.216 -3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.018 1.230 -7.469 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.506 4.414 -4.627 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.998 3.422 -6.848 1.00 0.00 H new ATOM 307 N TRP A 18 5.974 0.783 -0.522 1.00 0.00 N ATOM 308 CA TRP A 18 6.824 1.374 0.559 1.00 0.00 C ATOM 309 C TRP A 18 7.543 0.275 1.360 1.00 0.00 C ATOM 310 O TRP A 18 8.460 0.554 2.107 1.00 0.00 O ATOM 311 CB TRP A 18 5.859 2.155 1.459 1.00 0.00 C ATOM 312 CG TRP A 18 5.253 3.302 0.703 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.974 3.721 0.839 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.864 4.180 -0.293 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.758 4.793 -0.007 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.891 5.114 -0.725 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.152 4.258 -0.859 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.184 6.087 -1.682 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.448 5.237 -1.821 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.466 6.148 -2.232 1.00 0.00 C ATOM 0 H TRP A 18 4.972 0.790 -0.333 1.00 0.00 H new ATOM 0 HA TRP A 18 7.604 2.015 0.147 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.072 1.493 1.821 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.390 2.528 2.335 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.240 3.288 1.502 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.869 5.286 -0.090 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.917 3.560 -0.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.424 6.788 -1.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.439 5.288 -2.247 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.701 6.897 -2.974 1.00 0.00 H new ATOM 331 N ASN A 19 7.146 -0.967 1.217 1.00 0.00 N ATOM 332 CA ASN A 19 7.829 -2.062 1.975 1.00 0.00 C ATOM 333 C ASN A 19 8.808 -2.823 1.065 1.00 0.00 C ATOM 334 O ASN A 19 9.749 -3.434 1.536 1.00 0.00 O ATOM 335 CB ASN A 19 6.707 -2.993 2.444 1.00 0.00 C ATOM 336 CG ASN A 19 6.260 -2.590 3.852 1.00 0.00 C ATOM 337 OD1 ASN A 19 6.534 -3.284 4.809 1.00 0.00 O ATOM 338 ND2 ASN A 19 5.579 -1.489 4.022 1.00 0.00 N ATOM 0 H ASN A 19 6.383 -1.268 0.611 1.00 0.00 H new ATOM 0 HA ASN A 19 8.411 -1.671 2.809 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.864 -2.939 1.755 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.054 -4.026 2.443 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.279 -1.214 4.957 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.347 -0.904 3.219 1.00 0.00 H new ATOM 345 N VAL A 20 8.587 -2.803 -0.228 1.00 0.00 N ATOM 346 CA VAL A 20 9.494 -3.538 -1.165 1.00 0.00 C ATOM 347 C VAL A 20 10.401 -2.564 -1.932 1.00 0.00 C ATOM 348 O VAL A 20 11.570 -2.831 -2.137 1.00 0.00 O ATOM 349 CB VAL A 20 8.553 -4.268 -2.135 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.368 -5.121 -3.109 1.00 0.00 C ATOM 351 CG2 VAL A 20 7.602 -5.177 -1.351 1.00 0.00 C ATOM 0 H VAL A 20 7.816 -2.308 -0.675 1.00 0.00 H new ATOM 0 HA VAL A 20 10.155 -4.222 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 20 7.978 -3.527 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.694 -5.636 -3.794 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.043 -4.480 -3.677 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.949 -5.856 -2.551 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.937 -5.692 -2.044 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.180 -5.911 -0.790 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.011 -4.576 -0.660 1.00 0.00 H new ATOM 361 N THR A 21 9.873 -1.445 -2.368 1.00 0.00 N ATOM 362 CA THR A 21 10.711 -0.468 -3.140 1.00 0.00 C ATOM 363 C THR A 21 11.616 0.343 -2.206 1.00 0.00 C ATOM 364 O THR A 21 12.724 0.690 -2.566 1.00 0.00 O ATOM 365 CB THR A 21 9.717 0.453 -3.858 1.00 0.00 C ATOM 366 OG1 THR A 21 8.686 -0.328 -4.448 1.00 0.00 O ATOM 367 CG2 THR A 21 10.443 1.242 -4.948 1.00 0.00 C ATOM 0 H THR A 21 8.903 -1.165 -2.224 1.00 0.00 H new ATOM 0 HA THR A 21 11.370 -0.980 -3.841 1.00 0.00 H new ATOM 0 HB THR A 21 9.282 1.146 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.005 0.264 -4.830 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.735 1.896 -5.457 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.233 1.843 -4.497 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.880 0.550 -5.668 1.00 0.00 H new ATOM 375 N LEU A 22 11.159 0.648 -1.019 1.00 0.00 N ATOM 376 CA LEU A 22 12.007 1.440 -0.072 1.00 0.00 C ATOM 377 C LEU A 22 13.160 0.576 0.448 1.00 0.00 C ATOM 378 O LEU A 22 14.316 0.858 0.194 1.00 0.00 O ATOM 379 CB LEU A 22 11.075 1.855 1.077 1.00 0.00 C ATOM 380 CG LEU A 22 10.094 2.934 0.598 1.00 0.00 C ATOM 381 CD1 LEU A 22 9.274 3.442 1.788 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.866 4.108 -0.015 1.00 0.00 C ATOM 0 H LEU A 22 10.240 0.385 -0.664 1.00 0.00 H new ATOM 0 HA LEU A 22 12.452 2.311 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.524 0.987 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.663 2.233 1.914 1.00 0.00 H new ATOM 0 HG LEU A 22 9.432 2.504 -0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.577 4.208 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.717 2.614 2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.943 3.866 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.163 4.869 -0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.532 4.536 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.453 3.755 -0.863 1.00 0.00 H new